# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_300K
_database_code_depnum_ccdc_archive 'CCDC 2125760'
loop_
_audit_author_name
_audit_author_address
'Maolin You'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H74 B4 Fe4 N26 O2 P2'
_chemical_formula_sum            'C68 H74 B4 Fe4 N26 O2 P2'
_chemical_formula_weight         1616.11
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   29.677(18)
_cell_length_b                   47.38(3)
_cell_length_c                   13.027(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18318(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4647
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.79
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.2910
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1467 before and 0.0948 after correction.
The Ratio of minimum to maximum transmission is 0.3908.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Blcok
_exptl_crystal_F_000             6672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21767
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        20.936
_diffrn_reflns_theta_max         20.936
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      300.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                3935
_reflns_number_total             4785
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1397 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H26(0.135) H31(0.149) H29(0.132) H5(0.116) H9A(0.117) H9B(0.117)
 H9C(0.117) H19(0.124) H21A(0.118) H21B(0.118) H21C(0.118) H28(0.154) H30(0.09)
 H32(0.114) H11(0.204) H20(0.143) H8A(0.123) H8B(0.123) H8C(0.123) H22A(0.197)
 H22B(0.197) H22C(0.197) H13(0.104) H6(0.148) H14(0.116) H27A(0.157)
 H27B(0.157) H27C(0.157) H10(0.159) H16A(0.225) H16B(0.225) H16C(0.225)
 H1(0.096) H33(0.163)
 Fixed X: H26(0.718979) H31(0.693246) H29(0.636124) H5(0.604735) H9A(0.641362)
 H9B(0.682519) H9C(0.633761) H19(0.707854) H21A(0.543621) H21B(0.517)
 H21C(0.493263) H28(0.662089) H30(0.544045) H32(0.463301) H11(0.591856)
 H20(0.770697) H8A(0.435349) H8B(0.438016) H8C(0.474382) H22A(0.549991)
 H22B(0.561903) H22C(0.599258) H13(0.538998) H6(0.536605) H14(0.668255)
 H27A(0.560508) H27B(0.51546) H27C(0.517192) H10(0.78913) H16A(0.678168)
 H16B(0.705921) H16C(0.656803) H1(0.584605) H33(0.739376)
 Fixed Y: H26(0.600782) H31(0.638266) H29(0.63126) H5(0.58677) H9A(0.438493)
 H9B(0.448757) H9C(0.459097) H19(0.398255) H21A(0.475325) H21B(0.469161)
 H21C(0.465436) H28(0.538538) H30(0.511539) H32(0.340373) H11(0.524019)
 H20(0.509454) H8A(0.410368) H8B(0.387197) H8C(0.41116) H22A(0.348917)
 H22B(0.366366) H22C(0.359926) H13(0.421695) H6(0.50926) H14(0.483719)
 H27A(0.313943) H27B(0.302105) H27C(0.312313) H10(0.474116) H16A(0.354639)
 H16B(0.348519) H16C(0.336742) H1(0.355018) H33(0.463664)
 Fixed Z: H26(0.352563) H31(0.451011) H29(0.569894) H5(0.59033) H9A(0.296321)
 H9B(0.361872) H9C(0.388872) H19(0.43923) H21A(0.697728) H21B(0.799223)
 H21C(0.692574) H28(0.137668) H30(0.342178) H32(0.371067) H11(0.063747)
 H20(0.370254) H8A(0.370922) H8B(0.285234) H8C(0.289889) H22A(0.799616)
 H22B(0.898195) H22C(0.816395) H13(0.876387) H6(0.169788) H14(0.61554)
 H27A(0.509016) H27B(0.463236) H27C(0.577637) H10(0.48825) H16A(0.637874)
 H16B(0.537929) H16C(0.549132) H1(0.614023) H33(0.611518)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.61188(3) 0.52710(2) 0.50598(10) 0.0451(4) Uani 1 1 d . U . . .
Fe1 Fe 0.54449(4) 0.42858(3) 0.49103(11) 0.0510(4) Uani 1 1 d . . . . .
P1 P 0.69295(9) 0.54375(8) 0.3371(3) 0.0799(10) Uani 1 1 d . . . . .
N8 N 0.5169(2) 0.39109(16) 0.4604(7) 0.063(3) Uani 1 1 d . . . . .
N2 N 0.4502(2) 0.45473(15) 0.5064(7) 0.051(2) Uani 1 1 d . . . . .
N11 N 0.5361(2) 0.36768(17) 0.5076(8) 0.069(3) Uani 1 1 d . . . . .
N6 N 0.6076(3) 0.52423(17) 0.3447(8) 0.059(3) Uani 1 1 d . . . . .
N1 N 0.5851(2) 0.48775(17) 0.5138(7) 0.054(2) Uani 1 1 d . . . . .
N10 N 0.5453(2) 0.4197(2) 0.6393(9) 0.063(3) Uani 1 1 d . . . . .
N4 N 0.6431(2) 0.56712(12) 0.4837(6) 0.066(2) Uani 1 1 d G . . . .
C17 C 0.6773(3) 0.57132(16) 0.4125(6) 0.078(3) Uani 1 1 d G . . . .
C26 C 0.6961(3) 0.5980(2) 0.4002(7) 0.112(5) Uani 1 1 d G . . . .
H26 H 0.718979 0.600782 0.352563 0.135 Uiso 1 1 calc R U . . .
C31 C 0.6807(3) 0.62043(14) 0.4592(8) 0.124(5) Uani 1 1 d G U . . .
H31 H 0.693246 0.638266 0.451011 0.149 Uiso 1 1 calc R U . . .
C29 C 0.6464(3) 0.61623(14) 0.5304(8) 0.110(4) Uani 1 1 d G U . . .
H29 H 0.636124 0.631260 0.569894 0.132 Uiso 1 1 calc R U . . .
C5 C 0.6276(2) 0.58958(16) 0.5427(6) 0.096(5) Uani 1 1 d G . . . .
H5 H 0.604735 0.586770 0.590330 0.116 Uiso 1 1 calc R U . . .
N5 N 0.6774(3) 0.50928(19) 0.4974(9) 0.073(2) Uani 1 1 d . . . . .
N9 N 0.6062(2) 0.41149(17) 0.4785(8) 0.067(3) Uani 1 1 d . . . . .
N13 N 0.5580(3) 0.3927(2) 0.6661(9) 0.074(3) Uani 1 1 d . . . . .
O1 O 0.7281(3) 0.5512(2) 0.2638(9) 0.116(3) Uani 1 1 d . . . . .
N12 N 0.6135(2) 0.38695(17) 0.5279(8) 0.072(3) Uani 1 1 d . . . . .
C2 C 0.4857(3) 0.44542(17) 0.5007(10) 0.054(3) Uani 1 1 d . . . . .
C7 C 0.4837(3) 0.3812(2) 0.3987(10) 0.067(3) Uani 1 1 d . . . . .
C9 C 0.6513(3) 0.4435(3) 0.3641(10) 0.078(4) Uani 1 1 d . . . . .
H9A H 0.641362 0.438493 0.296321 0.117 Uiso 1 1 calc R U . . .
H9B H 0.682519 0.448757 0.361872 0.117 Uiso 1 1 calc R U . . .
H9C H 0.633761 0.459097 0.388872 0.117 Uiso 1 1 calc R U . . .
C3 C 0.5429(3) 0.4378(3) 0.3473(12) 0.065(3) Uani 1 1 d . . . . .
C12 C 0.6457(3) 0.4198(2) 0.4315(10) 0.074(3) Uani 1 1 d . . . . .
C4 C 0.6158(3) 0.5264(2) 0.7474(12) 0.070(3) Uani 1 1 d D . . . .
C15 C 0.5155(3) 0.3444(2) 0.4766(11) 0.074(4) Uani 1 1 d . . . . .
N7 N 0.6165(3) 0.52909(19) 0.6616(10) 0.068(3) Uani 1 1 d . . . . .
C19 C 0.6777(3) 0.3984(3) 0.4591(14) 0.104(5) Uani 1 1 d . . . . .
H19 H 0.707854 0.398255 0.439230 0.124 Uiso 1 1 calc R U . . .
C21 C 0.5212(3) 0.4635(2) 0.7291(9) 0.078(3) Uani 1 1 d . . . . .
H21A H 0.543621 0.475325 0.697728 0.118 Uiso 1 1 calc R U . . .
H21B H 0.517000 0.469161 0.799223 0.118 Uiso 1 1 calc R U . . .
H21C H 0.493263 0.465436 0.692574 0.118 Uiso 1 1 calc R U . . .
C23 C 0.5361(3) 0.4340(3) 0.7256(10) 0.065(3) Uani 1 1 d . . . . .
C25 C 0.5562(4) 0.3911(3) 0.7705(13) 0.088(4) Uani 1 1 d . . . . .
C1 C 0.5696(3) 0.4655(2) 0.5087(9) 0.047(2) Uani 1 1 d . . . . .
C28 C 0.6382(5) 0.5326(4) 0.1786(13) 0.129(6) Uani 1 1 d . . . . .
H28 H 0.662089 0.538538 0.137668 0.154 Uiso 1 1 calc R U . . .
C30 C 0.5683(3) 0.5165(3) 0.3007(10) 0.075(3) Uani 1 1 d . . . . .
H30 H 0.544045 0.511539 0.342178 0.090 Uiso 1 1 calc R U . . .
C32 C 0.4826(4) 0.3524(3) 0.4064(13) 0.095(5) Uani 1 1 d . . . . .
H32 H 0.463301 0.340373 0.371067 0.114 Uiso 1 1 calc R U . . .
C34 C 0.6417(4) 0.5319(2) 0.2811(9) 0.073(3) Uani 1 1 d . . . . .
N3 N 0.5425(3) 0.4435(2) 0.2605(10) 0.092(3) Uani 1 1 d . . . . .
C18 C 0.7079(4) 0.5169(3) 0.4242(11) 0.086(4) Uani 1 1 d . . . . .
C11 C 0.5962(6) 0.5239(5) 0.1345(13) 0.170(10) Uani 1 1 d . . . . .
H11 H 0.591856 0.524019 0.063747 0.204 Uiso 1 1 calc R U . . .
C20 C 0.7500(4) 0.5041(4) 0.4203(16) 0.119(6) Uani 1 1 d . . . . .
H20 H 0.770697 0.509454 0.370254 0.143 Uiso 1 1 calc R U . . .
C8 C 0.4553(4) 0.3991(2) 0.3301(11) 0.082(4) Uani 1 1 d . . . . .
H8A H 0.435349 0.410368 0.370922 0.123 Uiso 1 1 calc R U . . .
H8B H 0.438016 0.387197 0.285234 0.123 Uiso 1 1 calc R U . . .
H8C H 0.474382 0.411160 0.289889 0.123 Uiso 1 1 calc R U . . .
C22 C 0.5679(5) 0.3641(4) 0.8262(14) 0.132(6) Uani 1 1 d . . . . .
H22A H 0.549991 0.348917 0.799616 0.197 Uiso 1 1 calc R U . . .
H22B H 0.561903 0.366366 0.898195 0.197 Uiso 1 1 calc R U . . .
H22C H 0.599258 0.359926 0.816395 0.197 Uiso 1 1 calc R U . . .
C13 C 0.5428(4) 0.4169(3) 0.8077(11) 0.086(4) Uani 1 1 d . . . . .
H13 H 0.538998 0.421695 0.876387 0.104 Uiso 1 1 calc R U . . .
C24 C 0.6582(3) 0.3787(3) 0.5171(12) 0.085(4) Uani 1 1 d . . . . .
C6 C 0.5636(5) 0.5157(4) 0.1975(12) 0.124(6) Uani 1 1 d . . . . .
H6 H 0.536605 0.509260 0.169788 0.148 Uiso 1 1 calc R U . . .
C14 C 0.6888(4) 0.4893(3) 0.5656(12) 0.097(4) Uani 1 1 d . . . . .
H14 H 0.668255 0.483719 0.615540 0.116 Uiso 1 1 calc R U . . .
C27 C 0.5283(4) 0.3157(2) 0.5095(15) 0.104(5) Uani 1 1 d . . . . .
H27A H 0.560508 0.313943 0.509016 0.157 Uiso 1 1 calc R U . . .
H27B H 0.515460 0.302105 0.463236 0.157 Uiso 1 1 calc R U . . .
H27C H 0.517192 0.312313 0.577637 0.157 Uiso 1 1 calc R U . . .
C10 C 0.7614(5) 0.4832(4) 0.4911(19) 0.132(7) Uani 1 1 d . . . . .
H10 H 0.789130 0.474116 0.488250 0.159 Uiso 1 1 calc R U . . .
C16 C 0.6764(4) 0.3523(3) 0.5648(17) 0.150(8) Uani 1 1 d . . . . .
H16A H 0.678168 0.354639 0.637874 0.225 Uiso 1 1 calc R U . . .
H16B H 0.705921 0.348519 0.537929 0.225 Uiso 1 1 calc R U . . .
H16C H 0.656803 0.336742 0.549132 0.225 Uiso 1 1 calc R U . . .
B1 B 0.5747(4) 0.3729(3) 0.5835(13) 0.080(4) Uani 1 1 d . . . . .
H1 H 0.584605 0.355018 0.614023 0.096 Uiso 1 1 calc R U . . .
C33 C 0.7317(7) 0.4769(4) 0.5618(17) 0.136(7) Uani 1 1 d . . . . .
H33 H 0.739376 0.463664 0.611518 0.163 Uiso 1 1 calc R U . . .
B2 B 0.6162(6) 0.5217(5) 0.8626(16) 0.115(7) Uani 1 1 d D U . . .
H2A H 0.637(3) 0.5356(15) 0.903(5) 0.13(3) Uiso 1 1 d D U . . .
H2B H 0.5854(16) 0.526(2) 0.897(5) 0.14(3) Uiso 1 1 d D U . . .
H2C H 0.634(4) 0.5019(12) 0.876(6) 0.15(4) Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N2 2.034(7) 2_665 ?
Fe2 N6 2.110(10) . ?
Fe2 N1 2.030(8) . ?
Fe2 N4 2.130(6) . ?
Fe2 N5 2.123(8) . ?
Fe2 N7 2.034(13) . ?
Fe1 N8 1.996(8) . ?
Fe1 N10 1.977(11) . ?
Fe1 N9 2.008(7) . ?
Fe1 C2 1.923(9) . ?
Fe1 C3 1.923(15) . ?
Fe1 C1 1.914(10) . ?
P1 C17 1.699(7) . ?
P1 O1 1.459(9) . ?
P1 C34 1.778(12) . ?
P1 C18 1.760(16) . ?
N8 N11 1.390(11) . ?
N8 C7 1.356(13) . ?
N2 C2 1.144(9) . ?
N11 C15 1.325(13) . ?
N11 B1 1.534(18) . ?
N6 C30 1.349(12) . ?
N6 C34 1.358(14) . ?
N1 C1 1.154(10) . ?
N10 N13 1.377(13) . ?
N10 C23 1.341(15) . ?
N4 C17 1.3900 . ?
N4 C5 1.3900 . ?
C17 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C5 1.3900 . ?
C5 H5 0.9300 . ?
N5 C18 1.364(15) . ?
N5 C14 1.341(17) . ?
N9 N12 1.347(11) . ?
N9 C12 1.380(13) . ?
N13 C25 1.363(17) . ?
N13 B1 1.513(18) . ?
N12 C24 1.389(12) . ?
N12 B1 1.515(16) . ?
C7 C32 1.366(15) . ?
C7 C8 1.494(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C12 1.437(16) . ?
C3 N3 1.163(16) . ?
C12 C19 1.437(17) . ?
C4 N7 1.124(16) . ?
C4 B2 1.52(2) . ?
C15 C32 1.391(18) . ?
C15 C27 1.475(15) . ?
C19 H19 0.9300 . ?
C19 C24 1.335(18) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C23 1.468(16) . ?
C23 C13 1.358(17) . ?
C25 C22 1.509(18) . ?
C25 C13 1.375(18) . ?
C28 H28 0.9300 . ?
C28 C34 1.34(2) . ?
C28 C11 1.43(2) . ?
C30 H30 0.9300 . ?
C30 C6 1.353(17) . ?
C32 H32 0.9300 . ?
C18 C20 1.392(18) . ?
C11 H11 0.9300 . ?
C11 C6 1.33(2) . ?
C20 H20 0.9300 . ?
C20 C10 1.39(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C13 H13 0.9300 . ?
C24 C16 1.497(17) . ?
C6 H6 0.9300 . ?
C14 H14 0.9300 . ?
C14 C33 1.40(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C33 1.31(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
B1 H1 0.9800 . ?
C33 H33 0.9300 . ?
B2 H2A 1.038(13) . ?
B2 H2B 1.041(14) . ?
B2 H2C 1.096(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe2 N6 88.5(3) 2_665 . ?
N2 Fe2 N4 91.0(3) 2_665 . ?
N2 Fe2 N5 176.7(4) 2_665 . ?
N6 Fe2 N4 87.0(3) . . ?
N6 Fe2 N5 88.7(4) . . ?
N1 Fe2 N2 91.9(3) . 2_665 ?
N1 Fe2 N6 88.1(3) . . ?
N1 Fe2 N4 174.2(3) . . ?
N1 Fe2 N5 89.8(3) . . ?
N1 Fe2 N7 91.1(4) . . ?
N5 Fe2 N4 87.1(3) . . ?
N7 Fe2 N2 92.3(3) . 2_665 ?
N7 Fe2 N6 178.9(3) . . ?
N7 Fe2 N4 93.7(3) . . ?
N7 Fe2 N5 90.5(4) . . ?
N8 Fe1 N9 89.9(3) . . ?
N10 Fe1 N8 90.6(4) . . ?
N10 Fe1 N9 89.0(4) . . ?
C2 Fe1 N8 90.6(3) . . ?
C2 Fe1 N10 92.1(4) . . ?
C2 Fe1 N9 178.9(5) . . ?
C2 Fe1 C3 87.0(5) . . ?
C3 Fe1 N8 89.8(5) . . ?
C3 Fe1 N10 178.9(5) . . ?
C3 Fe1 N9 92.0(4) . . ?
C1 Fe1 N8 175.1(4) . . ?
C1 Fe1 N10 94.1(5) . . ?
C1 Fe1 N9 91.4(3) . . ?
C1 Fe1 C2 88.0(3) . . ?
C1 Fe1 C3 85.4(5) . . ?
C17 P1 C34 104.1(5) . . ?
C17 P1 C18 104.6(5) . . ?
O1 P1 C17 112.9(5) . . ?
O1 P1 C34 114.8(6) . . ?
O1 P1 C18 114.6(6) . . ?
C18 P1 C34 104.7(6) . . ?
N11 N8 Fe1 117.0(6) . . ?
C7 N8 Fe1 136.5(7) . . ?
C7 N8 N11 106.4(8) . . ?
C2 N2 Fe2 175.5(9) . 2_665 ?
N8 N11 B1 117.5(8) . . ?
C15 N11 N8 110.0(9) . . ?
C15 N11 B1 132.4(10) . . ?
C30 N6 Fe2 119.5(8) . . ?
C30 N6 C34 117.3(11) . . ?
C34 N6 Fe2 123.0(7) . . ?
C1 N1 Fe2 173.8(9) . . ?
N13 N10 Fe1 116.6(9) . . ?
C23 N10 Fe1 135.1(9) . . ?
C23 N10 N13 108.2(11) . . ?
C17 N4 Fe2 122.4(4) . . ?
C17 N4 C5 120.0 . . ?
C5 N4 Fe2 117.6(4) . . ?
N4 C17 P1 118.4(5) . . ?
N4 C17 C26 120.0 . . ?
C26 C17 P1 121.5(5) . . ?
C17 C26 H26 120.0 . . ?
C31 C26 C17 120.0 . . ?
C31 C26 H26 120.0 . . ?
C26 C31 H31 120.0 . . ?
C26 C31 C29 120.0 . . ?
C29 C31 H31 120.0 . . ?
C31 C29 H29 120.0 . . ?
C5 C29 C31 120.0 . . ?
C5 C29 H29 120.0 . . ?
N4 C5 H5 120.0 . . ?
C29 C5 N4 120.0 . . ?
C29 C5 H5 120.0 . . ?
C18 N5 Fe2 122.6(9) . . ?
C14 N5 Fe2 118.4(9) . . ?
C14 N5 C18 119.0(10) . . ?
N12 N9 Fe1 117.2(6) . . ?
N12 N9 C12 108.7(7) . . ?
C12 N9 Fe1 134.1(8) . . ?
N10 N13 B1 119.1(11) . . ?
C25 N13 N10 107.2(11) . . ?
C25 N13 B1 133.3(12) . . ?
N9 N12 C24 110.5(9) . . ?
N9 N12 B1 119.0(7) . . ?
C24 N12 B1 130.5(10) . . ?
N2 C2 Fe1 178.2(7) . . ?
N8 C7 C32 108.7(11) . . ?
N8 C7 C8 124.6(10) . . ?
C32 C7 C8 126.6(11) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
N3 C3 Fe1 179.2(12) . . ?
N9 C12 C9 126.4(10) . . ?
N9 C12 C19 104.6(11) . . ?
C9 C12 C19 128.9(11) . . ?
N7 C4 B2 177.5(16) . . ?
N11 C15 C32 107.2(10) . . ?
N11 C15 C27 124.1(12) . . ?
C32 C15 C27 128.6(11) . . ?
C4 N7 Fe2 169.7(10) . . ?
C12 C19 H19 124.8 . . ?
C24 C19 C12 110.3(10) . . ?
C24 C19 H19 124.8 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
N10 C23 C21 124.7(11) . . ?
N10 C23 C13 109.2(12) . . ?
C13 C23 C21 126.1(13) . . ?
N13 C25 C22 121.3(15) . . ?
N13 C25 C13 108.2(12) . . ?
C13 C25 C22 130.5(16) . . ?
N1 C1 Fe1 176.3(10) . . ?
C34 C28 H28 121.3 . . ?
C34 C28 C11 117.3(14) . . ?
C11 C28 H28 121.3 . . ?
N6 C30 H30 119.4 . . ?
N6 C30 C6 121.3(12) . . ?
C6 C30 H30 119.4 . . ?
C7 C32 C15 107.7(11) . . ?
C7 C32 H32 126.2 . . ?
C15 C32 H32 126.2 . . ?
N6 C34 P1 118.2(9) . . ?
C28 C34 P1 117.8(11) . . ?
C28 C34 N6 123.9(12) . . ?
N5 C18 P1 118.4(8) . . ?
N5 C18 C20 120.4(14) . . ?
C20 C18 P1 121.2(13) . . ?
C28 C11 H11 121.0 . . ?
C6 C11 C28 118.1(16) . . ?
C6 C11 H11 121.0 . . ?
C18 C20 H20 119.9 . . ?
C18 C20 C10 120.2(17) . . ?
C10 C20 H20 119.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
C25 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C13 C25 107.2(13) . . ?
C23 C13 H13 126.4 . . ?
C25 C13 H13 126.4 . . ?
N12 C24 C16 122.6(12) . . ?
C19 C24 N12 106.0(10) . . ?
C19 C24 C16 131.5(11) . . ?
C30 C6 H6 118.9 . . ?
C11 C6 C30 122.2(14) . . ?
C11 C6 H6 118.9 . . ?
N5 C14 H14 120.0 . . ?
N5 C14 C33 120.0(16) . . ?
C33 C14 H14 120.0 . . ?
C15 C27 H27A 109.5 . . ?
C15 C27 H27B 109.5 . . ?
C15 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C10 H10 121.1 . . ?
C33 C10 C20 117.7(16) . . ?
C33 C10 H10 121.1 . . ?
C24 C16 H16A 109.5 . . ?
C24 C16 H16B 109.5 . . ?
C24 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N11 B1 H1 110.3 . . ?
N13 B1 N11 108.2(9) . . ?
N13 B1 N12 108.4(10) . . ?
N13 B1 H1 110.3 . . ?
N12 B1 N11 109.3(12) . . ?
N12 B1 H1 110.3 . . ?
C14 C33 H33 118.7 . . ?
C10 C33 C14 122.7(19) . . ?
C10 C33 H33 118.7 . . ?
C4 B2 H2A 115(5) . . ?
C4 B2 H2B 113(5) . . ?
C4 B2 H2C 107(4) . . ?
H2A B2 H2B 99(5) . . ?
H2A B2 H2C 100(5) . . ?
H2B B2 H2C 123(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N6 C30 C6 176.7(13) . . . . ?
Fe2 N6 C34 P1 2.4(13) . . . . ?
Fe2 N6 C34 C28 -173.9(13) . . . . ?
Fe2 N4 C17 P1 2.8(7) . . . . ?
Fe2 N4 C17 C26 179.2(5) . . . . ?
Fe2 N4 C5 C29 -179.3(5) . . . . ?
Fe2 N5 C18 P1 2.8(13) . . . . ?
Fe2 N5 C18 C20 -178.4(10) . . . . ?
Fe2 N5 C14 C33 179.5(10) . . . . ?
Fe1 N8 N11 C15 -177.4(7) . . . . ?
Fe1 N8 N11 B1 3.4(12) . . . . ?
Fe1 N8 C7 C32 175.7(9) . . . . ?
Fe1 N8 C7 C8 -1.1(18) . . . . ?
Fe1 N10 N13 C25 -179.9(6) . . . . ?
Fe1 N10 N13 B1 6.2(11) . . . . ?
Fe1 N10 C23 C21 -0.1(16) . . . . ?
Fe1 N10 C23 C13 -179.8(7) . . . . ?
Fe1 N9 N12 C24 -176.5(8) . . . . ?
Fe1 N9 N12 B1 3.9(14) . . . . ?
Fe1 N9 C12 C9 -8(2) . . . . ?
Fe1 N9 C12 C19 176.1(10) . . . . ?
P1 C17 C26 C31 176.3(7) . . . . ?
P1 C18 C20 C10 178.9(13) . . . . ?
N8 N11 C15 C32 0.9(13) . . . . ?
N8 N11 C15 C27 178.1(11) . . . . ?
N8 N11 B1 N13 56.9(13) . . . . ?
N8 N11 B1 N12 -61.0(12) . . . . ?
N8 C7 C32 C15 1.3(14) . . . . ?
N11 N8 C7 C32 -0.7(12) . . . . ?
N11 N8 C7 C8 -177.6(11) . . . . ?
N11 C15 C32 C7 -1.3(14) . . . . ?
N6 C30 C6 C11 -4(3) . . . . ?
N10 N13 C25 C22 179.7(10) . . . . ?
N10 N13 C25 C13 -0.3(12) . . . . ?
N10 N13 B1 N11 -63.6(12) . . . . ?
N10 N13 B1 N12 54.9(13) . . . . ?
N10 C23 C13 C25 -0.6(12) . . . . ?
N4 C17 C26 C31 0.0 . . . . ?
C17 P1 C34 N6 -57.0(10) . . . . ?
C17 P1 C34 C28 119.5(13) . . . . ?
C17 P1 C18 N5 53.9(10) . . . . ?
C17 P1 C18 C20 -124.8(11) . . . . ?
C17 N4 C5 C29 0.0 . . . . ?
C17 C26 C31 C29 0.0 . . . . ?
C26 C31 C29 C5 0.0 . . . . ?
C31 C29 C5 N4 0.0 . . . . ?
C5 N4 C17 P1 -176.4(7) . . . . ?
C5 N4 C17 C26 0.0 . . . . ?
N5 C18 C20 C10 0(2) . . . . ?
N5 C14 C33 C10 -3(3) . . . . ?
N9 N12 C24 C19 -0.9(16) . . . . ?
N9 N12 C24 C16 179.4(14) . . . . ?
N9 N12 B1 N11 56.9(14) . . . . ?
N9 N12 B1 N13 -60.9(15) . . . . ?
N9 C12 C19 C24 0.8(16) . . . . ?
N13 N10 C23 C21 -179.8(9) . . . . ?
N13 N10 C23 C13 0.5(11) . . . . ?
N13 C25 C13 C23 0.5(13) . . . . ?
O1 P1 C17 N4 178.3(6) . . . . ?
O1 P1 C17 C26 1.9(7) . . . . ?
O1 P1 C34 N6 179.0(9) . . . . ?
O1 P1 C34 C28 -4.5(15) . . . . ?
O1 P1 C18 N5 178.1(9) . . . . ?
O1 P1 C18 C20 -0.7(14) . . . . ?
N12 N9 C12 C9 174.4(12) . . . . ?
N12 N9 C12 C19 -1.3(13) . . . . ?
C7 N8 N11 C15 -0.1(12) . . . . ?
C7 N8 N11 B1 -179.4(10) . . . . ?
C9 C12 C19 C24 -174.8(14) . . . . ?
C12 N9 N12 C24 1.4(14) . . . . ?
C12 N9 N12 B1 -178.2(11) . . . . ?
C12 C19 C24 N12 0.0(17) . . . . ?
C12 C19 C24 C16 179.7(16) . . . . ?
C15 N11 B1 N13 -122.1(12) . . . . ?
C15 N11 B1 N12 120.0(13) . . . . ?
C21 C23 C13 C25 179.6(10) . . . . ?
C23 N10 N13 C25 -0.1(10) . . . . ?
C23 N10 N13 B1 -174.1(9) . . . . ?
C25 N13 B1 N11 124.4(12) . . . . ?
C25 N13 B1 N12 -117.1(13) . . . . ?
C28 C11 C6 C30 3(3) . . . . ?
C30 N6 C34 P1 177.3(8) . . . . ?
C30 N6 C34 C28 1(2) . . . . ?
C34 P1 C17 N4 53.0(7) . . . . ?
C34 P1 C17 C26 -123.4(6) . . . . ?
C34 P1 C18 N5 -55.3(11) . . . . ?
C34 P1 C18 C20 126.0(12) . . . . ?
C34 N6 C30 C6 1.6(19) . . . . ?
C34 C28 C11 C6 0(3) . . . . ?
C18 P1 C17 N4 -56.6(6) . . . . ?
C18 P1 C17 C26 127.0(5) . . . . ?
C18 P1 C34 N6 52.5(10) . . . . ?
C18 P1 C34 C28 -131.0(13) . . . . ?
C18 N5 C14 C33 0.8(18) . . . . ?
C18 C20 C10 C33 -2(3) . . . . ?
C11 C28 C34 P1 -178.0(15) . . . . ?
C11 C28 C34 N6 -2(3) . . . . ?
C20 C10 C33 C14 3(3) . . . . ?
C8 C7 C32 C15 178.0(12) . . . . ?
C22 C25 C13 C23 -179.4(12) . . . . ?
C24 N12 B1 N11 -122.7(13) . . . . ?
C24 N12 B1 N13 119.5(13) . . . . ?
C14 N5 C18 P1 -178.5(9) . . . . ?
C14 N5 C18 C20 0.3(18) . . . . ?
C27 C15 C32 C7 -178.4(13) . . . . ?
B1 N11 C15 C32 180.0(12) . . . . ?
B1 N11 C15 C27 -3(2) . . . . ?
B1 N13 C25 C22 -7.5(19) . . . . ?
B1 N13 C25 C13 172.5(11) . . . . ?
B1 N12 C24 C19 178.7(14) . . . . ?
B1 N12 C24 C16 -1(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.017 -0.065 -0.151 4465.7 537.7 '16 C2H5NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# End Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# Start Validation Reply Form
_vrf_PLAT023_300K                
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.50 Ang-1. 
RESPONSE: Comparing with the high resolution diffraction signal collected at 
100K, the reflections collected at room temperature is really weak due to the 
desolvation problems at room temperature. We have tried long exposure time
 (30s/0.5degree) to get better data, but the reflections at high 2 theta angle
 is not observable (I/sigma < 3).
;
# Start Validation Reply Form
_vrf_PLAT090_300K                
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........ 5.25 Note.
RESPONSE: The reletively low resolution data give a poor data /parameter ratio.
;
# Start Validation Reply Form
_vrf_PLAT341_300K                
;
PROBLEM: Bond Precision on C-C Bonds ............... 0.0185 Ang.
RESPONSE: This data was collected at 300 K. Strong thermal vibration of atoms
as well as low resolution diffraction data caused by desolvation problem 
led to the low bond precision.
;
# Start Validation Reply Form
_vrf_THETM01_300K                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550. 
Calculated sin(theta_max)/wavelength = 0.5028.
RESPONSE: Comparing with the high resolution diffraction signal collected at 
100K, the reflections collected at room temperature is really weak due to the 
desolvation problems at room temperature. We have tried long exposure time
 (30s/0.5degree) to get better data, but the reflections at high 2 theta angle
 is not observable (I/sigma < 3).
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_100k
_database_code_depnum_ccdc_archive 'CCDC 2125763'
loop_
_audit_author_name
_audit_author_address
'Maolin You'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H74 B4 Fe4 N26 O2 P2, 2[C4H11O2N]'
_chemical_formula_sum            'C68 H74 B4 Fe4 N26 O2 P2'
_chemical_formula_weight         1616.11
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   28.913(5)
_cell_length_b                   47.393(8)
_cell_length_c                   13.020(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17841(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             6672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            121562
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.146
_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_min         2.664
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                7577
_reflns_number_total             7898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.025(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7898
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+24.3202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0637
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97544
 0.02456
2. Restrained distances
 B2-H2B = B2-H2A
 0.98 with sigma of 0.02
 B2-H2A = B2-H2B
 0.98 with sigma of 0.02
 B2-H2C
 0.98 with sigma of 0.02
 B2-H2B = B2-H2A = B2-H2C
 1.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
H2C \\sim H2B \\sim H2A \\sim B2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(Fe2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 B1(H1)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C27(H27), C29(H29), C32(H32), C36(H36), C37(H37), C21(H21),
 C13(H13), C24(H24), C26(H26), C9(H9), C30(H30), C17(H17), C22(H22), C33(H33)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C5(H5A,H5B,
 H5C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.61466(2) 0.47362(2) 0.42168(3) 0.01593(10) Uani 1 1 d . U . . .
Fe1 Fe 0.45693(2) 0.43009(2) 0.42752(3) 0.01661(10) Uani 1 1 d . . . . .
P1 P 0.69542(3) 0.45621(2) 0.58152(7) 0.0297(2) Uani 1 1 d . . . . .
N9 N 0.48569(8) 0.39255(5) 0.4547(2) 0.0209(6) Uani 1 1 d . . . . .
N1 N 0.55359(8) 0.45683(5) 0.4162(2) 0.0185(5) Uani 1 1 d . . . . .
N6 N 0.60822(9) 0.47534(5) 0.5751(2) 0.0204(6) Uani 1 1 d . . . . .
N12 N 0.46620(8) 0.36949(5) 0.4073(2) 0.0239(6) Uani 1 1 d . . . . .
N5 N 0.64294(8) 0.43496(5) 0.4301(2) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.41369(8) 0.48919(5) 0.41198(19) 0.0169(5) Uani 1 1 d . . . . .
O1 O 0.73241(9) 0.44823(6) 0.6542(2) 0.0446(7) Uani 1 1 d . . . . .
N4 N 0.67698(8) 0.49178(5) 0.4255(2) 0.0226(5) Uani 1 1 d . . . . .
N8 N 0.39376(8) 0.41266(5) 0.4384(2) 0.0209(5) Uani 1 1 d . . . . .
N7 N 0.61776(9) 0.47254(6) 0.2715(2) 0.0225(7) Uani 1 1 d . . . . .
N10 N 0.45639(9) 0.42168(6) 0.2771(2) 0.0217(6) Uani 1 1 d . . . . .
N13 N 0.44467(9) 0.39494(6) 0.2466(2) 0.0258(6) Uani 1 1 d . . . . .
N11 N 0.38692(9) 0.38807(6) 0.3836(2) 0.0275(6) Uani 1 1 d . . . . .
C1 C 0.51702(9) 0.44726(6) 0.4178(2) 0.0169(6) Uani 1 1 d . . . . .
N3 N 0.45900(10) 0.44407(6) 0.6578(2) 0.0309(7) Uani 1 1 d . . . . .
C6 C 0.35347(11) 0.41939(7) 0.4836(2) 0.0243(7) Uani 1 1 d . . . . .
C8 C 0.48730(11) 0.34574(6) 0.4412(3) 0.0284(7) Uani 1 1 d . . . . .
C10 C 0.51916(11) 0.38285(7) 0.5175(2) 0.0240(7) Uani 1 1 d . . . . .
C12 C 0.48049(11) 0.46669(7) 0.1911(2) 0.0273(7) Uani 1 1 d . . . . .
H12A H 0.458619 0.477850 0.231783 0.041 Uiso 1 1 calc R U . . .
H12B H 0.481174 0.473843 0.120490 0.041 Uiso 1 1 calc R U . . .
H12C H 0.511433 0.468166 0.221313 0.041 Uiso 1 1 calc R U . . .
C14 C 0.46572(10) 0.43675(8) 0.1906(2) 0.0252(7) Uani 1 1 d . . . . .
C16 C 0.67713(11) 0.42837(7) 0.4975(3) 0.0264(7) Uani 1 1 d . . . . .
C18 C 0.56791(13) 0.48349(8) 0.6176(3) 0.0310(8) Uani 1 1 d . . . . .
H18 H 0.543589 0.489976 0.574593 0.037 Uiso 1 1 calc R U . . .
C20 C 0.34690(11) 0.44290(7) 0.5583(3) 0.0268(7) Uani 1 1 d . . . . .
H20A H 0.354203 0.436240 0.627708 0.040 Uiso 1 1 calc R U . . .
H20B H 0.314698 0.449329 0.556002 0.040 Uiso 1 1 calc R U . . .
H20C H 0.367464 0.458576 0.540356 0.040 Uiso 1 1 calc R U . . .
C4 C 0.61707(10) 0.47421(6) 0.1846(3) 0.0222(7) Uani 1 1 d . . . . .
C3 C 0.45774(10) 0.43883(7) 0.5724(3) 0.0227(7) Uani 1 1 d . . . . .
C25 C 0.64215(12) 0.46692(8) 0.6399(3) 0.0294(8) Uani 1 1 d . . . . .
C27 C 0.75188(12) 0.49792(8) 0.5050(3) 0.0386(9) Uani 1 1 d . . . . .
H27 H 0.773198 0.492506 0.556913 0.046 Uiso 1 1 calc R U . . .
C29 C 0.52073(11) 0.35347(7) 0.5108(3) 0.0280(7) Uani 1 1 d . . . . .
H29 H 0.540928 0.341227 0.547251 0.034 Uiso 1 1 calc R U . . .
C2 C 0.43035(10) 0.46719(6) 0.4111(2) 0.0191(6) Uani 1 1 d . . . . .
C32 C 0.69704(13) 0.40203(8) 0.5065(3) 0.0358(8) Uani 1 1 d . . . . .
H32 H 0.721326 0.398645 0.554101 0.043 Uiso 1 1 calc R U . . .
C34 C 0.70946(11) 0.48483(7) 0.4963(3) 0.0270(7) Uani 1 1 d . . . . .
C36 C 0.68785(12) 0.51269(7) 0.3603(3) 0.0296(8) Uani 1 1 d . . . . .
H36 H 0.665763 0.518301 0.310247 0.036 Uiso 1 1 calc R U . . .
C37 C 0.32062(11) 0.39907(8) 0.4575(3) 0.0342(8) Uani 1 1 d . . . . .
H37 H 0.289215 0.398715 0.478875 0.041 Uiso 1 1 calc R U . . .
C21 C 0.62747(12) 0.41412(7) 0.3694(3) 0.0285(7) Uani 1 1 d . . . . .
H21 H 0.603751 0.418026 0.321002 0.034 Uiso 1 1 calc R U . . .
C7 C 0.44645(11) 0.39298(8) 0.1427(3) 0.0298(8) Uani 1 1 d . . . . .
C23 C 0.54919(11) 0.40046(7) 0.5859(3) 0.0268(7) Uani 1 1 d . . . . .
H23A H 0.577203 0.405983 0.548606 0.040 Uiso 1 1 calc R U . . .
H23B H 0.557769 0.389513 0.646846 0.040 Uiso 1 1 calc R U . . .
H23C H 0.532236 0.417401 0.606992 0.040 Uiso 1 1 calc R U . . .
C13 C 0.68039(15) 0.38061(8) 0.4438(3) 0.0428(10) Uani 1 1 d . . . . .
H13 H 0.692933 0.362113 0.447821 0.051 Uiso 1 1 calc R U . . .
C24 C 0.76247(12) 0.51913(9) 0.4362(3) 0.0417(9) Uani 1 1 d . . . . .
H24 H 0.791462 0.528531 0.439145 0.050 Uiso 1 1 calc R U . . .
C5 C 0.47250(13) 0.31690(7) 0.4062(4) 0.0418(10) Uani 1 1 d . . . . .
H5A H 0.439128 0.314734 0.416679 0.063 Uiso 1 1 calc R U . . .
H5B H 0.489019 0.302523 0.445959 0.063 Uiso 1 1 calc R U . . .
H5C H 0.479712 0.314635 0.333102 0.063 Uiso 1 1 calc R U . . .
C26 C 0.45947(11) 0.41911(8) 0.1056(3) 0.0300(8) Uani 1 1 d . . . . .
H26 H 0.463428 0.424159 0.035525 0.036 Uiso 1 1 calc R U . . .
C15 C 0.34211(11) 0.37957(8) 0.3948(3) 0.0358(9) Uani 1 1 d . . . . .
C28 C 0.43598(14) 0.36626(9) 0.0851(3) 0.0451(10) Uani 1 1 d . . . . .
H28A H 0.456340 0.351146 0.109496 0.068 Uiso 1 1 calc R U . . .
H28B H 0.441103 0.369299 0.011534 0.068 Uiso 1 1 calc R U . . .
H28C H 0.403663 0.360903 0.096746 0.068 Uiso 1 1 calc R U . . .
C9 C 0.63684(16) 0.46536(12) 0.7446(3) 0.0576(13) Uani 1 1 d . . . . .
H9 H 0.661628 0.458986 0.786480 0.069 Uiso 1 1 calc R U . . .
C30 C 0.64553(15) 0.38664(8) 0.3759(3) 0.0384(9) Uani 1 1 d . . . . .
H30 H 0.633529 0.372186 0.332926 0.046 Uiso 1 1 calc R U . . .
C17 C 0.56132(16) 0.48259(13) 0.7223(3) 0.0630(16) Uani 1 1 d . . . . .
H17 H 0.532569 0.488658 0.749919 0.076 Uiso 1 1 calc R U . . .
C31 C 0.32450(14) 0.35286(10) 0.3486(4) 0.0564(13) Uani 1 1 d . . . . .
H31A H 0.320201 0.355470 0.274531 0.085 Uiso 1 1 calc R U . . .
H31B H 0.294857 0.347883 0.380254 0.085 Uiso 1 1 calc R U . . .
H31C H 0.346875 0.337685 0.360602 0.085 Uiso 1 1 calc R U . . .
C22 C 0.73011(13) 0.52634(8) 0.3634(3) 0.0382(9) Uani 1 1 d . . . . .
H22 H 0.736815 0.540773 0.314948 0.046 Uiso 1 1 calc R U . . .
B1 B 0.42789(13) 0.37398(8) 0.3280(3) 0.0274(8) Uani 1 1 d . . . . .
H1 H 0.418388 0.355696 0.295944 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5954(2) 0.47309(14) 0.7886(3) 0.082(2) Uani 1 1 d . . . . .
H33 H 0.590475 0.471967 0.860593 0.098 Uiso 1 1 calc R U . . .
B2 B 0.61615(17) 0.47819(11) 0.0633(3) 0.0392(11) Uani 1 1 d D U . . .
H2A H 0.6305(15) 0.4593(6) 0.034(3) 0.058(12) Uiso 1 1 d D U . . .
H2B H 0.6377(19) 0.4957(9) 0.055(6) 0.13(2) Uiso 1 1 d D U . . .
H2C H 0.5829(11) 0.4723(12) 0.037(5) 0.098(18) Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N1 1.938(2) . ?
Fe2 N6 2.008(3) . ?
Fe2 N5 2.009(2) . ?
Fe2 N2 1.948(2) 2_665 ?
Fe2 N4 1.997(2) . ?
Fe2 N7 1.958(3) . ?
Fe1 N9 1.996(3) . ?
Fe1 N8 2.010(2) . ?
Fe1 N10 1.998(3) . ?
Fe1 C1 1.923(3) . ?
Fe1 C3 1.932(4) . ?
Fe1 C2 1.931(3) . ?
P1 O1 1.478(3) . ?
P1 C16 1.794(3) . ?
P1 C25 1.791(4) . ?
P1 C34 1.799(4) . ?
N9 N12 1.376(4) . ?
N9 C10 1.347(4) . ?
N1 C1 1.151(4) . ?
N6 C18 1.347(4) . ?
N6 C25 1.354(4) . ?
N12 C8 1.354(4) . ?
N12 B1 1.529(5) . ?
N5 C16 1.358(4) . ?
N5 C21 1.342(4) . ?
N2 C2 1.148(4) . ?
N4 C34 1.356(4) . ?
N4 C36 1.342(4) . ?
N8 N11 1.381(4) . ?
N8 C6 1.343(4) . ?
N7 C4 1.135(5) . ?
N10 N13 1.371(4) . ?
N10 C14 1.361(4) . ?
N13 C7 1.357(5) . ?
N13 B1 1.531(5) . ?
N11 C15 1.365(4) . ?
N11 B1 1.541(5) . ?
N3 C3 1.139(4) . ?
C6 C20 1.492(4) . ?
C6 C37 1.395(5) . ?
C8 C29 1.375(5) . ?
C8 C5 1.503(5) . ?
C10 C29 1.396(5) . ?
C10 C23 1.498(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C14 1.482(5) . ?
C14 C26 1.399(5) . ?
C16 C32 1.380(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.378(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 B2 1.591(5) . ?
C25 C9 1.374(6) . ?
C27 H27 0.9500 . ?
C27 C34 1.379(5) . ?
C27 C24 1.381(6) . ?
C29 H29 0.9500 . ?
C32 H32 0.9500 . ?
C32 C13 1.389(6) . ?
C36 H36 0.9500 . ?
C36 C22 1.383(5) . ?
C37 H37 0.9500 . ?
C37 C15 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C30 1.405(5) . ?
C7 C26 1.382(5) . ?
C7 C28 1.502(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C30 1.371(6) . ?
C24 H24 0.9500 . ?
C24 C22 1.376(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C26 H26 0.9500 . ?
C15 C31 1.491(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C33 1.377(7) . ?
C30 H30 0.9500 . ?
C17 H17 0.9500 . ?
C17 C33 1.385(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C22 H22 0.9500 . ?
B1 H1 1.0000 . ?
C33 H33 0.9500 . ?
B2 H2A 1.059(16) . ?
B2 H2B 1.044(17) . ?
B2 H2C 1.06(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe2 N6 88.19(11) . . ?
N1 Fe2 N5 89.91(10) . . ?
N1 Fe2 N2 89.19(10) . 2_665 ?
N1 Fe2 N4 178.56(11) . . ?
N1 Fe2 N7 89.68(11) . . ?
N6 Fe2 N5 91.16(11) . . ?
N2 Fe2 N6 89.36(11) 2_665 . ?
N2 Fe2 N5 178.95(11) 2_665 . ?
N2 Fe2 N4 89.50(10) 2_665 . ?
N2 Fe2 N7 88.75(11) 2_665 . ?
N4 Fe2 N6 92.39(11) . . ?
N4 Fe2 N5 91.40(10) . . ?
N7 Fe2 N6 177.17(11) . . ?
N7 Fe2 N5 90.71(12) . . ?
N7 Fe2 N4 89.70(12) . . ?
N9 Fe1 N8 89.98(10) . . ?
N9 Fe1 N10 89.97(11) . . ?
N10 Fe1 N8 88.87(11) . . ?
C1 Fe1 N9 90.72(11) . . ?
C1 Fe1 N8 179.19(11) . . ?
C1 Fe1 N10 91.55(12) . . ?
C1 Fe1 C3 87.86(13) . . ?
C1 Fe1 C2 88.11(11) . . ?
C3 Fe1 N9 90.72(12) . . ?
C3 Fe1 N8 91.72(12) . . ?
C3 Fe1 N10 179.10(15) . . ?
C2 Fe1 N9 175.86(12) . . ?
C2 Fe1 N8 91.16(11) . . ?
C2 Fe1 N10 94.03(12) . . ?
C2 Fe1 C3 85.27(13) . . ?
O1 P1 C16 114.55(16) . . ?
O1 P1 C25 115.03(16) . . ?
O1 P1 C34 115.15(16) . . ?
C16 P1 C34 104.18(16) . . ?
C25 P1 C16 102.35(16) . . ?
C25 P1 C34 104.04(16) . . ?
N12 N9 Fe1 117.24(19) . . ?
C10 N9 Fe1 135.3(2) . . ?
C10 N9 N12 107.2(2) . . ?
C1 N1 Fe2 176.7(2) . . ?
C18 N6 Fe2 120.0(2) . . ?
C18 N6 C25 117.1(3) . . ?
C25 N6 Fe2 122.7(2) . . ?
N9 N12 B1 119.3(2) . . ?
C8 N12 N9 109.2(3) . . ?
C8 N12 B1 131.4(3) . . ?
C16 N5 Fe2 122.8(2) . . ?
C21 N5 Fe2 120.2(2) . . ?
C21 N5 C16 117.0(3) . . ?
C2 N2 Fe2 176.8(2) . 2_665 ?
C34 N4 Fe2 122.5(2) . . ?
C36 N4 Fe2 120.9(2) . . ?
C36 N4 C34 116.6(3) . . ?
N11 N8 Fe1 116.13(19) . . ?
C6 N8 Fe1 136.2(2) . . ?
C6 N8 N11 107.6(2) . . ?
C4 N7 Fe2 173.4(3) . . ?
N13 N10 Fe1 118.1(2) . . ?
C14 N10 Fe1 134.8(2) . . ?
C14 N10 N13 107.1(3) . . ?
N10 N13 B1 118.5(3) . . ?
C7 N13 N10 110.1(3) . . ?
C7 N13 B1 131.1(3) . . ?
N8 N11 B1 119.9(2) . . ?
C15 N11 N8 109.3(3) . . ?
C15 N11 B1 130.7(3) . . ?
N1 C1 Fe1 176.6(3) . . ?
N8 C6 C20 125.0(3) . . ?
N8 C6 C37 108.7(3) . . ?
C37 C6 C20 126.0(3) . . ?
N12 C8 C29 108.0(3) . . ?
N12 C8 C5 121.9(3) . . ?
C29 C8 C5 130.0(3) . . ?
N9 C10 C29 109.0(3) . . ?
N9 C10 C23 125.9(3) . . ?
C29 C10 C23 125.0(3) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
C14 C12 H12C 109.5 . . ?
N10 C14 C12 123.8(3) . . ?
N10 C14 C26 108.4(3) . . ?
C26 C14 C12 127.8(3) . . ?
N5 C16 P1 116.0(2) . . ?
N5 C16 C32 124.5(3) . . ?
C32 C16 P1 119.4(3) . . ?
N6 C18 H18 119.4 . . ?
N6 C18 C17 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C6 C20 H20A 109.5 . . ?
C6 C20 H20B 109.5 . . ?
C6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C4 B2 177.2(3) . . ?
N3 C3 Fe1 178.8(3) . . ?
N6 C25 P1 116.2(3) . . ?
N6 C25 C9 123.6(4) . . ?
C9 C25 P1 120.1(3) . . ?
C34 C27 H27 120.9 . . ?
C34 C27 C24 118.1(4) . . ?
C24 C27 H27 120.9 . . ?
C8 C29 C10 106.5(3) . . ?
C8 C29 H29 126.8 . . ?
C10 C29 H29 126.8 . . ?
N2 C2 Fe1 173.0(3) . . ?
C16 C32 H32 121.1 . . ?
C16 C32 C13 117.8(3) . . ?
C13 C32 H32 121.1 . . ?
N4 C34 P1 116.5(2) . . ?
N4 C34 C27 124.2(3) . . ?
C27 C34 P1 119.3(3) . . ?
N4 C36 H36 118.9 . . ?
N4 C36 C22 122.3(3) . . ?
C22 C36 H36 118.9 . . ?
C6 C37 H37 126.3 . . ?
C15 C37 C6 107.5(3) . . ?
C15 C37 H37 126.3 . . ?
N5 C21 H21 119.2 . . ?
N5 C21 C30 121.5(3) . . ?
C30 C21 H21 119.2 . . ?
N13 C7 C26 107.3(3) . . ?
N13 C7 C28 123.2(3) . . ?
C26 C7 C28 129.5(3) . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C13 H13 120.6 . . ?
C30 C13 C32 118.8(3) . . ?
C30 C13 H13 120.6 . . ?
C27 C24 H24 120.7 . . ?
C22 C24 C27 118.5(3) . . ?
C22 C24 H24 120.7 . . ?
C8 C5 H5A 109.5 . . ?
C8 C5 H5B 109.5 . . ?
C8 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C26 H26 126.4 . . ?
C7 C26 C14 107.1(3) . . ?
C7 C26 H26 126.4 . . ?
N11 C15 C37 107.0(3) . . ?
N11 C15 C31 122.1(3) . . ?
C37 C15 C31 130.8(3) . . ?
C7 C28 H28A 109.5 . . ?
C7 C28 H28B 109.5 . . ?
C7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C9 H9 120.1 . . ?
C25 C9 C33 119.7(4) . . ?
C33 C9 H9 120.1 . . ?
C21 C30 H30 119.8 . . ?
C13 C30 C21 120.3(3) . . ?
C13 C30 H30 119.8 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C33 121.9(4) . . ?
C33 C17 H17 119.1 . . ?
C15 C31 H31A 109.5 . . ?
C15 C31 H31B 109.5 . . ?
C15 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 C22 H22 119.8 . . ?
C24 C22 C36 120.3(4) . . ?
C24 C22 H22 119.8 . . ?
N12 B1 N13 109.1(3) . . ?
N12 B1 N11 107.5(3) . . ?
N12 B1 H1 111.1 . . ?
N13 B1 N11 106.7(3) . . ?
N13 B1 H1 111.1 . . ?
N11 B1 H1 111.1 . . ?
C9 C33 C17 116.5(4) . . ?
C9 C33 H33 121.7 . . ?
C17 C33 H33 121.7 . . ?
C4 B2 H2A 105(3) . . ?
C4 B2 H2B 101(4) . . ?
C4 B2 H2C 108(4) . . ?
H2A B2 H2B 114(4) . . ?
H2A B2 H2C 91(4) . . ?
H2B B2 H2C 136(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N6 C18 C17 174.5(4) . . . . ?
Fe2 N6 C25 P1 4.1(4) . . . . ?
Fe2 N6 C25 C9 -173.5(4) . . . . ?
Fe2 N5 C16 P1 1.0(3) . . . . ?
Fe2 N5 C16 C32 179.2(3) . . . . ?
Fe2 N5 C21 C30 -177.9(3) . . . . ?
Fe2 N4 C34 P1 4.7(3) . . . . ?
Fe2 N4 C34 C27 -176.3(3) . . . . ?
Fe2 N4 C36 C22 177.7(3) . . . . ?
Fe1 N9 N12 C8 -174.7(2) . . . . ?
Fe1 N9 N12 B1 6.9(3) . . . . ?
Fe1 N9 C10 C29 173.2(2) . . . . ?
Fe1 N9 C10 C23 -5.2(5) . . . . ?
Fe1 N8 N11 C15 -177.2(2) . . . . ?
Fe1 N8 N11 B1 6.3(4) . . . . ?
Fe1 N8 C6 C20 -9.8(5) . . . . ?
Fe1 N8 C6 C37 176.4(2) . . . . ?
Fe1 N10 N13 C7 -179.5(2) . . . . ?
Fe1 N10 N13 B1 6.2(4) . . . . ?
Fe1 N10 C14 C12 0.4(5) . . . . ?
Fe1 N10 C14 C26 179.7(2) . . . . ?
P1 C16 C32 C13 176.8(3) . . . . ?
P1 C25 C9 C33 -178.7(5) . . . . ?
N9 N12 C8 C29 -0.1(3) . . . . ?
N9 N12 C8 C5 177.8(3) . . . . ?
N9 N12 B1 N13 53.1(4) . . . . ?
N9 N12 B1 N11 -62.3(3) . . . . ?
N9 C10 C29 C8 0.5(4) . . . . ?
N6 C18 C17 C33 -0.6(9) . . . . ?
N6 C25 C9 C33 -1.1(8) . . . . ?
N12 N9 C10 C29 -0.6(3) . . . . ?
N12 N9 C10 C23 -179.0(3) . . . . ?
N12 C8 C29 C10 -0.2(4) . . . . ?
N5 C16 C32 C13 -1.3(6) . . . . ?
N5 C21 C30 C13 -1.3(5) . . . . ?
O1 P1 C16 N5 179.6(2) . . . . ?
O1 P1 C16 C32 1.3(4) . . . . ?
O1 P1 C25 N6 177.7(3) . . . . ?
O1 P1 C25 C9 -4.6(4) . . . . ?
O1 P1 C34 N4 177.1(2) . . . . ?
O1 P1 C34 C27 -2.0(3) . . . . ?
N4 C36 C22 C24 -1.4(6) . . . . ?
N8 N11 C15 C37 0.0(4) . . . . ?
N8 N11 C15 C31 -177.1(4) . . . . ?
N8 N11 B1 N12 54.1(4) . . . . ?
N8 N11 B1 N13 -62.9(4) . . . . ?
N8 C6 C37 C15 0.1(4) . . . . ?
N10 N13 C7 C26 -0.2(4) . . . . ?
N10 N13 C7 C28 179.3(3) . . . . ?
N10 N13 B1 N12 -60.9(4) . . . . ?
N10 N13 B1 N11 54.9(4) . . . . ?
N10 C14 C26 C7 -0.4(3) . . . . ?
N13 N10 C14 C12 -179.0(3) . . . . ?
N13 N10 C14 C26 0.3(3) . . . . ?
N13 C7 C26 C14 0.4(4) . . . . ?
N11 N8 C6 C20 173.7(3) . . . . ?
N11 N8 C6 C37 -0.1(4) . . . . ?
C6 N8 N11 C15 0.1(4) . . . . ?
C6 N8 N11 B1 -176.4(3) . . . . ?
C6 C37 C15 N11 0.0(4) . . . . ?
C6 C37 C15 C31 176.7(4) . . . . ?
C8 N12 B1 N13 -124.9(3) . . . . ?
C8 N12 B1 N11 119.8(3) . . . . ?
C10 N9 N12 C8 0.4(3) . . . . ?
C10 N9 N12 B1 -177.9(3) . . . . ?
C12 C14 C26 C7 178.8(3) . . . . ?
C14 N10 N13 C7 0.0(3) . . . . ?
C14 N10 N13 B1 -174.3(3) . . . . ?
C16 P1 C25 N6 -57.5(3) . . . . ?
C16 P1 C25 C9 120.2(4) . . . . ?
C16 P1 C34 N4 50.8(3) . . . . ?
C16 P1 C34 C27 -128.3(3) . . . . ?
C16 N5 C21 C30 0.5(5) . . . . ?
C16 C32 C13 C30 0.5(6) . . . . ?
C18 N6 C25 P1 -179.9(3) . . . . ?
C18 N6 C25 C9 2.4(6) . . . . ?
C18 C17 C33 C9 1.9(10) . . . . ?
C20 C6 C37 C15 -173.6(3) . . . . ?
C25 P1 C16 N5 54.4(3) . . . . ?
C25 P1 C16 C32 -123.8(3) . . . . ?
C25 P1 C34 N4 -56.1(3) . . . . ?
C25 P1 C34 C27 124.8(3) . . . . ?
C25 N6 C18 C17 -1.6(6) . . . . ?
C25 C9 C33 C17 -1.0(9) . . . . ?
C27 C24 C22 C36 0.5(6) . . . . ?
C32 C13 C30 C21 0.7(6) . . . . ?
C34 P1 C16 N5 -53.7(3) . . . . ?
C34 P1 C16 C32 128.0(3) . . . . ?
C34 P1 C25 N6 50.8(3) . . . . ?
C34 P1 C25 C9 -131.5(4) . . . . ?
C34 N4 C36 C22 0.9(5) . . . . ?
C34 C27 C24 C22 0.7(6) . . . . ?
C36 N4 C34 P1 -178.5(2) . . . . ?
C36 N4 C34 C27 0.5(5) . . . . ?
C21 N5 C16 P1 -177.4(2) . . . . ?
C21 N5 C16 C32 0.8(5) . . . . ?
C7 N13 B1 N12 126.2(4) . . . . ?
C7 N13 B1 N11 -118.0(4) . . . . ?
C23 C10 C29 C8 179.0(3) . . . . ?
C24 C27 C34 P1 177.7(3) . . . . ?
C24 C27 C34 N4 -1.3(5) . . . . ?
C5 C8 C29 C10 -177.9(3) . . . . ?
C15 N11 B1 N12 -121.6(4) . . . . ?
C15 N11 B1 N13 121.5(4) . . . . ?
C28 C7 C26 C14 -179.1(3) . . . . ?
B1 N12 C8 C29 178.0(3) . . . . ?
B1 N12 C8 C5 -4.1(5) . . . . ?
B1 N13 C7 C26 173.1(3) . . . . ?
B1 N13 C7 C28 -7.4(6) . . . . ?
B1 N11 C15 C37 176.0(3) . . . . ?
B1 N11 C15 C31 -1.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.081 -0.431 -0.465 4270.0 899.8 '16 C4H11O2N'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97544
2 0.02456

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_300K_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2125761'
loop_
_audit_author_name
_audit_author_address
'Maolin You'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H68 B2 Fe4 N26 O2 P2 Se2'
_chemical_formula_sum            'C68 H68 B2 Fe4 N26 O2 P2 Se2'
_chemical_formula_weight         1746.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   29.79(3)
_cell_length_b                   47.45(6)
_cell_length_c                   13.324(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18832(40)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4152
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             7088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.1639
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16388
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.876
_diffrn_reflns_theta_max         24.876
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                4172
_reflns_number_total             7902
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1275 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7902
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1596
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H11A(0.122) H11B(0.122) H11C(0.122) H17(0.119) H21A(0.117)
 H21B(0.117) H21C(0.117) H23(0.111) H25(0.121) H29(0.12) H34(0.143) H10(0.127)
 H20(0.119) H6(0.132) H12(0.162) H24(0.119) H1(0.1) H26(0.098) H14A(0.138)
 H14B(0.138) H14C(0.138) H28(0.143) H8A(0.232) H8B(0.232) H8C(0.232) H30(0.122)
 H16A(0.176) H16B(0.176) H16C(0.176) H31(0.107) H15(0.2) H33A(0.207)
 H33B(0.207) H33C(0.207)
 Fixed X: H11A(0.507094) H11B(0.499445) H11C(0.546389) H17(0.46179)
 H21A(0.668038) H21B(0.622349) H21C(0.66735) H23(0.721355) H25(0.707183)
 H29(0.673039) H34(0.793239) H10(0.769) H20(0.742178) H6(0.697832)
 H12(0.656534) H24(0.544472) H1(0.584271) H26(0.609305) H14A(0.442311)
 H14B(0.432865) H14C(0.473999) H28(0.530022) H8A(0.549792) H8B(0.598981)
 H8C(0.56209) H30(0.640741) H16A(0.553083) H16B(0.502251) H16C(0.532996)
 H31(0.537673) H15(0.587138) H33A(0.684765) H33B(0.697436) H33C(0.649579)
 Fixed Y: H11A(0.466187) H11B(0.466068) H11C(0.474484) H17(0.338592)
 H21A(0.456737) H21B(0.448787) H21C(0.435935) H23(0.601157) H25(0.396252)
 H29(0.486772) H34(0.477054) H10(0.509148) H20(0.463014) H6(0.638076)
 H12(0.543643) H24(0.509835) H1(0.353301) H26(0.589038) H14A(0.412966)
 H14B(0.386998) H14C(0.406692) H28(0.51676) H8A(0.360196) H8B(0.361979)
 H8C(0.345754) H30(0.63367) H16A(0.306984) H16B(0.301179) H16C(0.314367)
 H31(0.419149) H15(0.530033) H33A(0.35381) H33B(0.341899) H33C(0.33629)
 Fixed Z: H11A(0.786335) H11B(0.669931) H11C(0.713864) H17(0.368389)
 H21A(0.391835) H21B(0.340767) H21C(0.300435) H23(0.338472) H25(0.43053)
 H29(0.6069) H34(0.47257) H10(0.353268) H20(0.591734) H6(0.43869) H12(0.125472)
 H24(0.33508) H1(0.60498) H26(0.578148) H14A(0.365044) H14B(0.29543)
 H14C(0.273805) H28(0.168343) H8A(0.874211) H8B(0.832872) H8C(0.772024)
 H30(0.551011) H16A(0.466435) H16B(0.488814) H16C(0.571956) H31(0.866627)
 H15(0.059602) H33A(0.62033) H33B(0.514306) H33C(0.55899)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.61210(4) 0.52756(3) 0.50137(12) 0.0521(4) Uani 1 1 d . . . . .
Fe1 Fe 0.54490(4) 0.42749(3) 0.48554(15) 0.0576(5) Uani 1 1 d . . . . .
Se1 Se 0.61755(7) 0.51335(6) 0.86732(16) 0.1512(10) Uani 1 1 d . . . . .
P1 P 0.69294(11) 0.54390(8) 0.3270(3) 0.0776(11) Uani 1 1 d . . . . .
N6 N 0.6072(3) 0.5249(2) 0.3354(8) 0.066(3) Uani 1 1 d . . . . .
N10 N 0.5446(3) 0.4182(2) 0.6302(9) 0.067(3) Uani 1 1 d . . . . .
N2 N 0.4509(3) 0.45356(18) 0.5011(8) 0.063(2) Uani 1 1 d . . . . .
N11 N 0.5358(3) 0.36652(19) 0.4998(10) 0.076(3) Uani 1 1 d . . . . .
N1 N 0.5852(3) 0.4870(2) 0.5101(8) 0.065(3) Uani 1 1 d . . . . .
N8 N 0.5174(3) 0.39006(19) 0.4541(9) 0.070(3) Uani 1 1 d . . . . .
O1 O 0.7277(3) 0.5503(2) 0.2493(9) 0.111(4) Uani 1 1 d . . . . .
N5 N 0.6797(3) 0.5103(2) 0.4871(9) 0.067(3) Uani 1 1 d . . . . .
N9 N 0.6059(3) 0.41025(19) 0.4733(9) 0.071(3) Uani 1 1 d . . . . .
N12 N 0.6133(3) 0.3854(2) 0.5203(10) 0.084(4) Uani 1 1 d . . . . .
C3 C 0.5447(4) 0.4371(3) 0.3444(12) 0.068(4) Uani 1 1 d . . . . .
N4 N 0.6458(3) 0.5687(2) 0.4751(8) 0.068(3) Uani 1 1 d . . . . .
N13 N 0.5572(3) 0.3916(2) 0.6606(10) 0.076(3) Uani 1 1 d . . . . .
C1 C 0.5691(3) 0.4644(2) 0.5055(9) 0.054(3) Uani 1 1 d . . . . .
C7 C 0.6465(4) 0.4176(3) 0.4298(11) 0.084(4) Uani 1 1 d . . . . .
C9 C 0.6407(4) 0.5325(3) 0.2728(11) 0.080(4) Uani 1 1 d . . . . .
C11 C 0.5208(4) 0.4625(3) 0.7224(10) 0.081(4) Uani 1 1 d . . . . .
H11A H 0.507094 0.466187 0.786335 0.122 Uiso 1 1 calc R U . . .
H11B H 0.499445 0.466068 0.669931 0.122 Uiso 1 1 calc R U . . .
H11C H 0.546389 0.474484 0.713864 0.122 Uiso 1 1 calc R U . . .
N3 N 0.5428(4) 0.4438(3) 0.2617(11) 0.096(4) Uani 1 1 d . . . . .
C13 C 0.4841(4) 0.3807(3) 0.3899(12) 0.078(4) Uani 1 1 d . . . . .
N7 N 0.6190(4) 0.5305(2) 0.6578(10) 0.077(3) Uani 1 1 d . . . . .
C4 C 0.6180(4) 0.5241(3) 0.7387(12) 0.066(3) Uani 1 1 d . . . . .
C17 C 0.4821(5) 0.3505(3) 0.4001(14) 0.100(6) Uani 1 1 d . . . . .
H17 H 0.461790 0.338592 0.368389 0.119 Uiso 1 1 calc R U . . .
C19 C 0.5154(4) 0.3426(3) 0.4646(13) 0.088(5) Uani 1 1 d . . . . .
C21 C 0.6515(4) 0.4419(3) 0.3594(10) 0.078(4) Uani 1 1 d . . . . .
H21A H 0.668038 0.456737 0.391835 0.117 Uiso 1 1 calc R U . . .
H21B H 0.622349 0.448787 0.340767 0.117 Uiso 1 1 calc R U . . .
H21C H 0.667350 0.435935 0.300435 0.117 Uiso 1 1 calc R U . . .
C23 C 0.6991(5) 0.5989(3) 0.3868(13) 0.092(4) Uani 1 1 d . . . . .
H23 H 0.721355 0.601157 0.338472 0.111 Uiso 1 1 calc R U . . .
C25 C 0.6773(4) 0.3965(3) 0.4509(13) 0.101(5) Uani 1 1 d . . . . .
H25 H 0.707183 0.396252 0.430530 0.121 Uiso 1 1 calc R U . . .
C27 C 0.7093(4) 0.5168(3) 0.4143(10) 0.071(4) Uani 1 1 d . . . . .
C29 C 0.6922(5) 0.4912(3) 0.5542(13) 0.100(5) Uani 1 1 d . . . . .
H29 H 0.673039 0.486772 0.606900 0.120 Uiso 1 1 calc R U . . .
C2 C 0.4874(3) 0.4441(2) 0.4954(10) 0.056(3) Uani 1 1 d . . . . .
C32 C 0.5352(4) 0.4324(3) 0.7181(13) 0.076(4) Uani 1 1 d . . . . .
C34 C 0.7646(5) 0.4848(4) 0.4752(17) 0.119(6) Uani 1 1 d . U . . .
H34 H 0.793239 0.477054 0.472570 0.143 Uiso 1 1 calc R U . . .
C18 C 0.6781(4) 0.5731(3) 0.4051(10) 0.073(4) Uani 1 1 d . . . . .
C10 C 0.7503(4) 0.5043(4) 0.4064(14) 0.106(6) Uani 1 1 d . U . . .
H10 H 0.769000 0.509148 0.353268 0.127 Uiso 1 1 calc R U . . .
C20 C 0.7349(5) 0.4773(3) 0.5468(12) 0.099(5) Uani 1 1 d . . . . .
H20 H 0.742178 0.463014 0.591734 0.119 Uiso 1 1 calc R U . . .
C6 C 0.6842(6) 0.6206(4) 0.4461(14) 0.110(6) Uani 1 1 d . . . . .
H6 H 0.697832 0.638076 0.438690 0.132 Uiso 1 1 calc R U . . .
C22 C 0.5560(4) 0.3886(4) 0.7593(16) 0.097(5) Uani 1 1 d . . . . .
C12 C 0.6340(6) 0.5365(5) 0.1664(14) 0.135(7) Uani 1 1 d . . . . .
H12 H 0.656534 0.543643 0.125472 0.162 Uiso 1 1 calc R U . . .
C24 C 0.5668(5) 0.5173(3) 0.2940(12) 0.099(5) Uani 1 1 d . U . . .
H24 H 0.544472 0.509835 0.335080 0.119 Uiso 1 1 calc R U . . .
C5 C 0.6567(4) 0.3764(3) 0.5061(15) 0.102(5) Uani 1 1 d . . . . .
B1 B 0.5746(5) 0.3713(3) 0.5761(14) 0.083(5) Uani 1 1 d . . . . .
H1 H 0.584271 0.353301 0.604980 0.100 Uiso 1 1 calc R U . . .
C26 C 0.6317(4) 0.5914(3) 0.5302(11) 0.082(4) Uani 1 1 d . . . . .
H26 H 0.609305 0.589038 0.578148 0.098 Uiso 1 1 calc R U . . .
C14 C 0.4559(4) 0.3984(3) 0.3255(11) 0.092(5) Uani 1 1 d . . . . .
H14A H 0.442311 0.412966 0.365044 0.138 Uiso 1 1 calc R U . . .
H14B H 0.432865 0.386998 0.295430 0.138 Uiso 1 1 calc R U . . .
H14C H 0.473999 0.406692 0.273805 0.138 Uiso 1 1 calc R U . . .
C28 C 0.5585(6) 0.5205(4) 0.1934(13) 0.119(6) Uani 1 1 d . U . . .
H28 H 0.530022 0.516760 0.168343 0.143 Uiso 1 1 calc R U . . .
C8 C 0.5678(6) 0.3617(4) 0.8147(16) 0.155(9) Uani 1 1 d . . . . .
H8A H 0.549792 0.360196 0.874211 0.232 Uiso 1 1 calc R U . . .
H8B H 0.598981 0.361979 0.832872 0.232 Uiso 1 1 calc R U . . .
H8C H 0.562090 0.345754 0.772024 0.232 Uiso 1 1 calc R U . . .
C30 C 0.6507(6) 0.6181(3) 0.5150(14) 0.102(5) Uani 1 1 d . . . . .
H30 H 0.640741 0.633670 0.551011 0.122 Uiso 1 1 calc R U . . .
C16 C 0.5270(5) 0.3137(3) 0.5012(16) 0.117(6) Uani 1 1 d . . . . .
H16A H 0.553083 0.306984 0.466435 0.176 Uiso 1 1 calc R U . . .
H16B H 0.502251 0.301179 0.488814 0.176 Uiso 1 1 calc R U . . .
H16C H 0.532996 0.314367 0.571956 0.176 Uiso 1 1 calc R U . . .
C31 C 0.5418(4) 0.4147(4) 0.7993(12) 0.089(5) Uani 1 1 d . . . . .
H31 H 0.537673 0.419149 0.866627 0.107 Uiso 1 1 calc R U . . .
C15 C 0.5924(7) 0.5292(6) 0.1283(16) 0.166(10) Uani 1 1 d . . . . .
H15 H 0.587138 0.530033 0.059602 0.200 Uiso 1 1 calc R U . . .
C33 C 0.6737(4) 0.3497(3) 0.5543(15) 0.138(8) Uani 1 1 d . . . . .
H33A H 0.684765 0.353810 0.620330 0.207 Uiso 1 1 calc R U . . .
H33B H 0.697436 0.341899 0.514306 0.207 Uiso 1 1 calc R U . . .
H33C H 0.649579 0.336290 0.558990 0.207 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N6 2.219(11) . ?
Fe2 N2 2.079(9) 2_665 ?
Fe2 N1 2.088(10) . ?
Fe2 N5 2.183(10) . ?
Fe2 N4 2.221(10) . ?
Fe2 N7 2.099(14) . ?
Fe1 N10 1.977(12) . ?
Fe1 N8 2.000(10) . ?
Fe1 N9 1.999(8) . ?
Fe1 C3 1.936(16) . ?
Fe1 C1 1.912(11) . ?
Fe1 C2 1.889(11) . ?
Se1 C4 1.788(16) . ?
P1 O1 1.495(9) . ?
P1 C9 1.799(13) . ?
P1 C27 1.800(14) . ?
P1 C18 1.790(13) . ?
N6 C9 1.350(16) . ?
N6 C24 1.373(15) . ?
N10 N13 1.379(14) . ?
N10 C32 1.377(17) . ?
N2 C2 1.180(11) . ?
N11 N8 1.386(13) . ?
N11 C19 1.373(15) . ?
N11 B1 1.554(19) . ?
N1 C1 1.177(12) . ?
N8 C13 1.382(15) . ?
N5 C27 1.346(15) . ?
N5 C29 1.325(17) . ?
N9 N12 1.355(13) . ?
N9 C7 1.387(14) . ?
N12 C5 1.374(14) . ?
N12 B1 1.527(18) . ?
C3 N3 1.148(16) . ?
N4 C18 1.356(14) . ?
N4 C26 1.369(15) . ?
N13 C22 1.32(2) . ?
N13 B1 1.570(19) . ?
C7 C21 1.494(18) . ?
C7 C25 1.387(18) . ?
C9 C12 1.44(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C32 1.492(17) . ?
C13 C17 1.439(17) . ?
C13 C14 1.465(18) . ?
N7 C4 1.121(14) . ?
C17 H17 0.9300 . ?
C17 C19 1.36(2) . ?
C19 C16 1.495(17) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C18 1.395(17) . ?
C23 C6 1.37(2) . ?
C25 H25 0.9300 . ?
C25 C5 1.35(2) . ?
C27 C10 1.361(17) . ?
C29 H29 0.9300 . ?
C29 C20 1.437(19) . ?
C32 C31 1.382(18) . ?
C34 H34 0.9300 . ?
C34 C10 1.37(2) . ?
C34 C20 1.35(2) . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C6 H6 0.9300 . ?
C6 C30 1.36(2) . ?
C22 C8 1.52(2) . ?
C22 C31 1.41(2) . ?
C12 H12 0.9300 . ?
C12 C15 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C28 1.37(2) . ?
C5 C33 1.51(2) . ?
B1 H1 0.9800 . ?
C26 H26 0.9300 . ?
C26 C30 1.404(19) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C15 1.39(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C30 H30 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C31 H31 0.9300 . ?
C15 H15 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Fe2 N4 85.6(4) . . ?
N2 Fe2 N6 87.9(4) 2_665 . ?
N2 Fe2 N1 92.9(3) 2_665 . ?
N2 Fe2 N5 173.9(4) 2_665 . ?
N2 Fe2 N4 91.6(3) 2_665 . ?
N2 Fe2 N7 93.4(4) 2_665 . ?
N1 Fe2 N6 88.7(4) . . ?
N1 Fe2 N5 90.7(4) . . ?
N1 Fe2 N4 172.6(4) . . ?
N1 Fe2 N7 92.5(4) . . ?
N5 Fe2 N6 87.3(4) . . ?
N5 Fe2 N4 84.2(4) . . ?
N7 Fe2 N6 178.1(4) . . ?
N7 Fe2 N5 91.3(4) . . ?
N7 Fe2 N4 93.1(4) . . ?
N10 Fe1 N8 90.3(5) . . ?
N10 Fe1 N9 89.6(4) . . ?
N9 Fe1 N8 89.6(3) . . ?
C3 Fe1 N10 179.0(6) . . ?
C3 Fe1 N8 90.3(5) . . ?
C3 Fe1 N9 91.2(5) . . ?
C1 Fe1 N10 94.0(5) . . ?
C1 Fe1 N8 175.2(5) . . ?
C1 Fe1 N9 92.5(4) . . ?
C1 Fe1 C3 85.4(6) . . ?
C2 Fe1 N10 91.2(5) . . ?
C2 Fe1 N8 90.7(4) . . ?
C2 Fe1 N9 179.2(5) . . ?
C2 Fe1 C3 88.1(5) . . ?
C2 Fe1 C1 87.1(4) . . ?
O1 P1 C9 112.4(7) . . ?
O1 P1 C27 113.9(6) . . ?
O1 P1 C18 114.6(6) . . ?
C9 P1 C27 106.3(6) . . ?
C18 P1 C9 104.6(6) . . ?
C18 P1 C27 104.1(6) . . ?
C9 N6 Fe2 123.5(8) . . ?
C9 N6 C24 118.0(12) . . ?
C24 N6 Fe2 118.2(9) . . ?
N13 N10 Fe1 119.2(10) . . ?
C32 N10 Fe1 136.2(10) . . ?
C32 N10 N13 104.6(12) . . ?
C2 N2 Fe2 175.3(10) . 2_665 ?
N8 N11 B1 117.7(10) . . ?
C19 N11 N8 109.9(10) . . ?
C19 N11 B1 132.4(11) . . ?
C1 N1 Fe2 173.6(10) . . ?
N11 N8 Fe1 117.4(7) . . ?
C13 N8 Fe1 135.2(8) . . ?
C13 N8 N11 107.3(9) . . ?
C27 N5 Fe2 125.5(9) . . ?
C29 N5 Fe2 117.1(10) . . ?
C29 N5 C27 117.4(11) . . ?
N12 N9 Fe1 117.8(7) . . ?
N12 N9 C7 105.7(9) . . ?
C7 N9 Fe1 136.4(9) . . ?
N9 N12 C5 111.1(11) . . ?
N9 N12 B1 118.9(9) . . ?
C5 N12 B1 130.0(12) . . ?
N3 C3 Fe1 176.5(14) . . ?
C18 N4 Fe2 124.4(8) . . ?
C18 N4 C26 117.6(11) . . ?
C26 N4 Fe2 117.9(9) . . ?
N10 N13 B1 116.2(12) . . ?
C22 N13 N10 112.5(13) . . ?
C22 N13 B1 131.0(13) . . ?
N1 C1 Fe1 174.7(11) . . ?
N9 C7 C21 123.0(11) . . ?
N9 C7 C25 108.1(13) . . ?
C25 C7 C21 128.2(12) . . ?
N6 C9 P1 118.1(10) . . ?
N6 C9 C12 122.6(13) . . ?
C12 C9 P1 118.4(12) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C11 H11A 109.5 . . ?
C32 C11 H11B 109.5 . . ?
C32 C11 H11C 109.5 . . ?
N8 C13 C17 106.9(13) . . ?
N8 C13 C14 126.1(11) . . ?
C17 C13 C14 126.9(13) . . ?
C4 N7 Fe2 159.1(12) . . ?
N7 C4 Se1 178.7(14) . . ?
C13 C17 H17 126.1 . . ?
C19 C17 C13 107.7(12) . . ?
C19 C17 H17 126.1 . . ?
N11 C19 C16 123.0(14) . . ?
C17 C19 N11 108.0(11) . . ?
C17 C19 C16 128.8(13) . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C23 H23 122.9 . . ?
C6 C23 H23 122.9 . . ?
C6 C23 C18 114.3(15) . . ?
C7 C25 H25 125.7 . . ?
C5 C25 C7 108.6(12) . . ?
C5 C25 H25 125.7 . . ?
N5 C27 P1 116.9(9) . . ?
N5 C27 C10 122.8(14) . . ?
C10 C27 P1 120.3(13) . . ?
N5 C29 H29 119.5 . . ?
N5 C29 C20 121.1(15) . . ?
C20 C29 H29 119.5 . . ?
N2 C2 Fe1 177.7(9) . . ?
N10 C32 C11 123.9(14) . . ?
N10 C32 C31 109.9(13) . . ?
C31 C32 C11 126.2(15) . . ?
C10 C34 H34 121.7 . . ?
C20 C34 H34 121.7 . . ?
C20 C34 C10 116.6(14) . . ?
N4 C18 P1 117.0(9) . . ?
N4 C18 C23 125.1(13) . . ?
C23 C18 P1 117.8(11) . . ?
C27 C10 C34 121.4(17) . . ?
C27 C10 H10 119.3 . . ?
C34 C10 H10 119.3 . . ?
C29 C20 H20 119.7 . . ?
C34 C20 C29 120.5(16) . . ?
C34 C20 H20 119.7 . . ?
C23 C6 H6 117.9 . . ?
C30 C6 C23 124.2(16) . . ?
C30 C6 H6 117.9 . . ?
N13 C22 C8 124.6(18) . . ?
N13 C22 C31 106.7(14) . . ?
C31 C22 C8 128.7(19) . . ?
C9 C12 H12 121.6 . . ?
C15 C12 C9 116.9(16) . . ?
C15 C12 H12 121.6 . . ?
N6 C24 H24 119.3 . . ?
C28 C24 N6 121.4(15) . . ?
C28 C24 H24 119.3 . . ?
N12 C5 C33 121.1(15) . . ?
C25 C5 N12 106.5(13) . . ?
C25 C5 C33 132.3(12) . . ?
N11 B1 N13 108.3(10) . . ?
N11 B1 H1 110.5 . . ?
N12 B1 N11 107.9(13) . . ?
N12 B1 N13 109.2(11) . . ?
N12 B1 H1 110.5 . . ?
N13 B1 H1 110.5 . . ?
N4 C26 H26 119.7 . . ?
N4 C26 C30 120.6(14) . . ?
C30 C26 H26 119.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C28 H28 119.6 . . ?
C24 C28 C15 120.8(18) . . ?
C15 C28 H28 119.6 . . ?
C22 C8 H8A 109.5 . . ?
C22 C8 H8B 109.5 . . ?
C22 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C30 C26 118.1(15) . . ?
C6 C30 H30 120.9 . . ?
C26 C30 H30 120.9 . . ?
C19 C16 H16A 109.5 . . ?
C19 C16 H16B 109.5 . . ?
C19 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 C31 C22 106.2(15) . . ?
C32 C31 H31 126.9 . . ?
C22 C31 H31 126.9 . . ?
C12 C15 C28 119.6(19) . . ?
C12 C15 H15 120.2 . . ?
C28 C15 H15 120.2 . . ?
C5 C33 H33A 109.5 . . ?
C5 C33 H33B 109.5 . . ?
C5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N6 C9 P1 3.1(15) . . . . ?
Fe2 N6 C9 C12 -166.3(13) . . . . ?
Fe2 N6 C24 C28 167.1(14) . . . . ?
Fe2 N5 C27 P1 4.6(14) . . . . ?
Fe2 N5 C27 C10 -176.7(10) . . . . ?
Fe2 N5 C29 C20 175.7(10) . . . . ?
Fe2 N4 C18 P1 1.9(14) . . . . ?
Fe2 N4 C18 C23 179.1(11) . . . . ?
Fe2 N4 C26 C30 -178.1(10) . . . . ?
Fe1 N10 N13 C22 179.1(8) . . . . ?
Fe1 N10 N13 B1 4.6(12) . . . . ?
Fe1 N10 C32 C11 0.5(18) . . . . ?
Fe1 N10 C32 C31 -178.9(8) . . . . ?
Fe1 N8 C13 C17 177.0(9) . . . . ?
Fe1 N8 C13 C14 -4(2) . . . . ?
Fe1 N9 N12 C5 -179.2(10) . . . . ?
Fe1 N9 N12 B1 2.5(16) . . . . ?
Fe1 N9 C7 C21 -11(2) . . . . ?
Fe1 N9 C7 C25 178.0(11) . . . . ?
P1 C9 C12 C15 -176.1(16) . . . . ?
P1 C27 C10 C34 176.4(12) . . . . ?
N6 C9 C12 C15 -7(3) . . . . ?
N6 C24 C28 C15 6(3) . . . . ?
N10 N13 C22 C8 179.6(12) . . . . ?
N10 N13 C22 C31 -0.1(15) . . . . ?
N10 N13 B1 N11 -62.0(13) . . . . ?
N10 N13 B1 N12 55.2(14) . . . . ?
N10 C32 C31 C22 0.3(14) . . . . ?
N11 N8 C13 C17 1.5(14) . . . . ?
N11 N8 C13 C14 -179.6(13) . . . . ?
N8 N11 C19 C17 -3.2(16) . . . . ?
N8 N11 C19 C16 -178.4(13) . . . . ?
N8 N11 B1 N12 -60.9(14) . . . . ?
N8 N11 B1 N13 57.2(15) . . . . ?
N8 C13 C17 C19 -3.4(16) . . . . ?
O1 P1 C9 N6 177.1(10) . . . . ?
O1 P1 C9 C12 -13.1(15) . . . . ?
O1 P1 C27 N5 179.2(9) . . . . ?
O1 P1 C27 C10 0.5(14) . . . . ?
O1 P1 C18 N4 178.1(9) . . . . ?
O1 P1 C18 C23 0.7(14) . . . . ?
N5 C27 C10 C34 -2(2) . . . . ?
N5 C29 C20 C34 5(2) . . . . ?
N9 N12 C5 C25 1.6(19) . . . . ?
N9 N12 C5 C33 177.8(14) . . . . ?
N9 N12 B1 N11 57.7(15) . . . . ?
N9 N12 B1 N13 -59.8(16) . . . . ?
N9 C7 C25 C5 0.0(19) . . . . ?
N12 N9 C7 C21 171.9(13) . . . . ?
N12 N9 C7 C25 0.9(15) . . . . ?
N4 C26 C30 C6 -2(2) . . . . ?
N13 N10 C32 C11 179.0(10) . . . . ?
N13 N10 C32 C31 -0.3(12) . . . . ?
N13 C22 C31 C32 -0.1(15) . . . . ?
C7 N9 N12 C5 -1.5(16) . . . . ?
C7 N9 N12 B1 -179.7(12) . . . . ?
C7 C25 C5 N12 -1(2) . . . . ?
C7 C25 C5 C33 -176.6(18) . . . . ?
C9 P1 C27 N5 -56.5(11) . . . . ?
C9 P1 C27 C10 124.8(12) . . . . ?
C9 P1 C18 N4 54.6(11) . . . . ?
C9 P1 C18 C23 -122.8(12) . . . . ?
C9 N6 C24 C28 -8(2) . . . . ?
C9 C12 C15 C28 5(4) . . . . ?
C11 C32 C31 C22 -179.1(11) . . . . ?
C13 C17 C19 N11 4.0(17) . . . . ?
C13 C17 C19 C16 178.9(15) . . . . ?
C19 N11 N8 Fe1 -175.5(9) . . . . ?
C19 N11 N8 C13 1.0(13) . . . . ?
C19 N11 B1 N12 117.5(15) . . . . ?
C19 N11 B1 N13 -124.4(15) . . . . ?
C21 C7 C25 C5 -170.3(15) . . . . ?
C23 C6 C30 C26 3(3) . . . . ?
C27 P1 C9 N6 51.8(12) . . . . ?
C27 P1 C9 C12 -138.4(13) . . . . ?
C27 P1 C18 N4 -56.7(11) . . . . ?
C27 P1 C18 C23 125.9(11) . . . . ?
C27 N5 C29 C20 -2.5(19) . . . . ?
C29 N5 C27 P1 -177.3(9) . . . . ?
C29 N5 C27 C10 1.4(19) . . . . ?
C32 N10 N13 C22 0.2(13) . . . . ?
C32 N10 N13 B1 -174.3(10) . . . . ?
C18 P1 C9 N6 -58.0(12) . . . . ?
C18 P1 C9 C12 111.8(14) . . . . ?
C18 P1 C27 N5 53.6(11) . . . . ?
C18 P1 C27 C10 -125.1(12) . . . . ?
C18 N4 C26 C30 -0.8(18) . . . . ?
C18 C23 C6 C30 -2(2) . . . . ?
C10 C34 C20 C29 -5(2) . . . . ?
C20 C34 C10 C27 4(3) . . . . ?
C6 C23 C18 P1 176.7(12) . . . . ?
C6 C23 C18 N4 -1(2) . . . . ?
C22 N13 B1 N11 124.7(14) . . . . ?
C22 N13 B1 N12 -118.1(15) . . . . ?
C24 N6 C9 P1 177.5(10) . . . . ?
C24 N6 C9 C12 8(2) . . . . ?
C24 C28 C15 C12 -4(4) . . . . ?
C5 N12 B1 N11 -120.2(16) . . . . ?
C5 N12 B1 N13 122.3(16) . . . . ?
B1 N11 N8 Fe1 3.2(14) . . . . ?
B1 N11 N8 C13 179.7(11) . . . . ?
B1 N11 C19 C17 178.4(13) . . . . ?
B1 N11 C19 C16 3(2) . . . . ?
B1 N12 C5 C25 179.5(15) . . . . ?
B1 N12 C5 C33 -4(3) . . . . ?
B1 N13 C22 C8 -7(2) . . . . ?
B1 N13 C22 C31 173.4(11) . . . . ?
C26 N4 C18 P1 -175.2(9) . . . . ?
C26 N4 C18 C23 2.0(19) . . . . ?
C14 C13 C17 C19 177.7(14) . . . . ?
C8 C22 C31 C32 -179.8(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.356 -0.509 -0.013 4800.7 481.0 '16 H6O3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# End Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# Start Validation Reply Form
_vrf_PLAT341_300K                
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02238 Ang.
RESPONSE: This data was collected at 300 K. Strong thermal vibration of atoms
as well as low resolution diffraction data caused by desolvation problem 
led to the low bond precision.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_100K
_database_code_depnum_ccdc_archive 'CCDC 2125762'
loop_
_audit_author_name
_audit_author_address
'Maolin You'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C68 H68 B2 Fe4 N26 O2 P2 Se2, 2(C2 H3 N), 2(C H Cl2), 0.5(H4 O2)'
_chemical_formula_sum            'C74 H78 B2 Cl4 Fe4 N28 O3 P2 Se2'
_chemical_formula_weight         2014.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   28.952(13)
_cell_length_b                   47.23(2)
_cell_length_c                   13.137(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17965(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             8176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1491
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39420
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.223
_diffrn_reflns_theta_max         25.223
_diffrn_reflns_theta_min         2.654
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                5361
_reflns_number_total             7900
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1201P)²+322.7183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2480
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H10A(0.5) H10B(0.5) O2(0.5) H2A(0.5) H2B(0.5)
 Fixed U13: O2(0)
 Fixed U23: O2(0)
 Fixed Uiso: H22A(0.058) H22B(0.058) H22C(0.058) H13(0.07) H15A(0.07)
 H15B(0.07) H15C(0.07) H17(0.062) H21(0.059) H24(0.072) H28A(0.077) H28B(0.077)
 H28C(0.077) H32(0.072) H34(0.075) H36(0.074) H20(0.063) H12(0.081) H6(0.072)
 H14A(0.101) H14B(0.101) H14C(0.101) H27(0.081) H8(0.065) H29A(0.106)
 H29B(0.106) H29C(0.106) H16(0.084) H31A(0.126) H31B(0.126) H31C(0.126)
 H5(0.09) H33(0.136) H1(0.065) H18A(0.182) H18B(0.182) H18C(0.182) H10A(0.268)
 H10B(0.268) H2A(0.273) H2B(0.273)
 Fixed X: H22A(0.509038) H22B(0.491402) H22C(0.543091) H13(0.664077)
 H15A(0.648367) H15B(0.683213) H15C(0.629053) H17(0.544103) H21(0.606128)
 H24(0.709115) H28A(0.42049) H28B(0.445635) H28C(0.465216) H32(0.723571)
 H34(0.634991) H36(0.792461) H20(0.459956) H12(0.77423) H6(0.695393)
 H14A(0.556195) H14B(0.529078) H14C(0.502752) H27(0.735204) H8(0.537465)
 H29A(0.539133) H29B(0.567302) H29C(0.593082) H16(0.528971) H31A(0.678113)
 H31B(0.703348) H31C(0.651125) H5(0.660253) H33(0.58553) H1(0.580532)
 H18A(0.63839) H18B(0.640608) H18C(0.685174) H10A(0.586733) H10B(0.597497)
 O2(0.5) H2A(0.5055) H2B(0.52516)
 Fixed Y: H22A(0.528326) H22B(0.532076) H22C(0.5217) H13(0.519405)
 H15A(0.564897) H15B(0.550002) H15C(0.543456) H17(0.491273) H21(0.417477)
 H24(0.60355) H28A(0.597011) H28B(0.609393) H28C(0.581501) H32(0.399246)
 H34(0.371645) H36(0.528844) H20(0.660418) H12(0.493386) H6(0.362001)
 H14A(0.684814) H14B(0.697861) H14C(0.692966) H27(0.541724) H8(0.575963)
 H29A(0.648508) H29B(0.630232) H29C(0.642695) H16(0.486308) H31A(0.648194)
 H31B(0.655099) H31C(0.665004) H5(0.455193) H33(0.466206) H1(0.645308)
 H18A(0.556524) H18B(0.5732) H18C(0.556726) H10A(0.542911) H10B(0.536064)
 O2(0.5) H2A(0.51102) H2B(0.50068)
 Fixed Z: H22A(0.130245) H22B(0.244908) H22C(0.223196) H13(0.318302)
 H15A(0.630397) H15B(0.552456) H15C(0.546224) H17(0.577263) H21(0.325815)
 H24(0.487057) H28A(0.556331) H28B(0.655262) H28C(0.601216) H32(0.560784)
 H34(0.340282) H36(0.43709) H20(0.552033) H12(0.560857) H6(0.451583)
 H14A(0.375171) H14B(0.470397) H14C(0.364737) H27(0.321398) H8(0.04279)
 H29A(0.100478) H29B(0.018818) H29C(0.116819) H16(0.749692) H31A(0.283995)
 H31B(0.389497) H31C(0.371456) H5(0.786864) H33(0.863863) H1(0.299046)
 H18A(0.128004) H18B(0.233934) H18C(0.192881) H10A(0.814476) H10B(0.932391)
 H2A(-0.114846) H2B(-0.027026)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.61844(6) 0.48315(6) 0.05737(15) 0.0682(7) Uani 1 1 d . . . . .
Fe1 Fe 0.54252(7) 0.57068(5) 0.43192(18) 0.0383(5) Uani 1 1 d . . . . .
Fe2 Fe 0.61471(7) 0.47387(5) 0.42679(17) 0.0383(5) Uani 1 1 d . . . . .
P1 P 0.69544(16) 0.45696(12) 0.5861(4) 0.0569(13) Uani 1 1 d . . . . .
N8 N 0.5138(4) 0.6082(3) 0.4590(10) 0.044(3) Uani 1 1 d . . . . .
N11 N 0.5337(4) 0.6318(3) 0.4116(11) 0.042(3) Uani 1 1 d . . . . .
N2 N 0.4449(4) 0.5431(3) 0.4222(10) 0.041(3) Uani 1 1 d . . . . .
N10 N 0.5430(4) 0.5788(4) 0.2850(11) 0.044(3) Uani 1 1 d . . . . .
O1 O 0.7333(4) 0.4490(3) 0.6588(11) 0.075(4) Uani 1 1 d . . . . .
N6 N 0.6078(4) 0.4752(4) 0.5807(10) 0.051(4) Uani 1 1 d . . . . .
N4 N 0.6432(4) 0.4353(3) 0.4362(11) 0.044(3) Uani 1 1 d . . . . .
N1 N 0.5861(4) 0.5106(3) 0.4184(11) 0.040(3) Uani 1 1 d . . . . .
N5 N 0.6759(4) 0.4924(3) 0.4317(12) 0.043(3) Uani 1 1 d . . . . .
N9 N 0.6057(4) 0.5882(3) 0.4431(11) 0.043(3) Uani 1 1 d . . . . .
N7 N 0.6178(4) 0.4732(3) 0.2833(13) 0.046(4) Uani 1 1 d . . . . .
N13 N 0.5550(4) 0.6060(4) 0.2545(10) 0.049(4) Uani 1 1 d . . . . .
N12 N 0.6121(4) 0.6134(3) 0.3895(11) 0.048(4) Uani 1 1 d . . . . .
N3 N 0.5408(5) 0.5570(4) 0.6622(11) 0.060(4) Uani 1 1 d . . . . .
C22 C 0.5180(5) 0.5339(4) 0.1993(13) 0.048(4) Uani 1 1 d . . . . .
H22A H 0.509038 0.528326 0.130245 0.058 Uiso 1 1 calc R U . . .
H22B H 0.491402 0.532076 0.244908 0.058 Uiso 1 1 calc R U . . .
H22C H 0.543091 0.521700 0.223196 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4833(5) 0.5533(4) 0.4221(13) 0.041(4) Uani 1 1 d . . . . .
C3 C 0.5411(5) 0.5617(4) 0.5787(15) 0.044(4) Uani 1 1 d . . . . .
C9 C 0.6463(6) 0.5818(4) 0.4888(15) 0.048(4) Uani 1 1 d . . . . .
C11 C 0.4805(5) 0.6177(4) 0.5238(13) 0.048(4) Uani 1 1 d . . . . .
C13 C 0.6865(6) 0.5135(5) 0.3668(14) 0.058(5) Uani 1 1 d . . . . .
H13 H 0.664077 0.519405 0.318302 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6522(5) 0.5580(4) 0.5605(14) 0.047(4) Uani 1 1 d . . . . .
H15A H 0.648367 0.564897 0.630397 0.070 Uiso 1 1 calc R U . . .
H15B H 0.683213 0.550002 0.552456 0.070 Uiso 1 1 calc R U . . .
H15C H 0.629053 0.543456 0.546224 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5671(6) 0.4834(4) 0.6205(13) 0.052(5) Uani 1 1 d . . . . .
H17 H 0.544103 0.491273 0.577263 0.062 Uiso 1 1 calc R U . . .
C19 C 0.5129(5) 0.6556(4) 0.4450(15) 0.049(4) Uani 1 1 d . . . . .
C21 C 0.6292(6) 0.4138(4) 0.3754(13) 0.049(4) Uani 1 1 d . . . . .
H21 H 0.606128 0.417477 0.325815 0.059 Uiso 1 1 calc R U . . .
C1 C 0.5693(4) 0.5335(4) 0.4187(13) 0.039(4) Uani 1 1 d . . . . .
C24 C 0.6780(5) 0.6028(5) 0.4643(14) 0.060(5) Uani 1 1 d . . . . .
H24 H 0.709115 0.603550 0.487057 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5528(5) 0.6080(4) 0.1496(13) 0.049(5) Uani 1 1 d . . . . .
C28 C 0.4504(5) 0.5999(4) 0.5898(13) 0.051(5) Uani 1 1 d . . . . .
H28A H 0.420490 0.597011 0.556331 0.077 Uiso 1 1 calc R U . . .
H28B H 0.445635 0.609393 0.655262 0.077 Uiso 1 1 calc R U . . .
H28C H 0.465216 0.581501 0.601216 0.077 Uiso 1 1 calc R U . . .
C30 C 0.5338(5) 0.5636(4) 0.1985(13) 0.040(4) Uani 1 1 d . . . . .
C32 C 0.6993(6) 0.4025(4) 0.5135(17) 0.060(5) Uani 1 1 d . . . . .
H32 H 0.723571 0.399246 0.560784 0.072 Uiso 1 1 calc R U . . .
C34 C 0.6472(8) 0.3863(4) 0.3820(16) 0.062(5) Uani 1 1 d . . . . .
H34 H 0.634991 0.371645 0.340282 0.075 Uiso 1 1 calc R U . . .
C36 C 0.7631(6) 0.5198(4) 0.4379(17) 0.062(5) Uani 1 1 d . . . . .
H36 H 0.792461 0.528844 0.437090 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6784(5) 0.4291(4) 0.5039(13) 0.049(4) Uani 1 1 d . . . . .
C20 C 0.4797(6) 0.6479(4) 0.5157(14) 0.052(5) Uani 1 1 d . . . . .
H20 H 0.459956 0.660418 0.552033 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7094(5) 0.4854(4) 0.5016(15) 0.051(4) Uani 1 1 d . . . . .
C4 C 0.6170(5) 0.4765(4) 0.1943(18) 0.053(5) Uani 1 1 d . . . . .
C12 C 0.7528(5) 0.4986(5) 0.5094(17) 0.067(6) Uani 1 1 d . . . . .
H12 H 0.774230 0.493386 0.560857 0.081 Uiso 1 1 calc R U . . .
C23 C 0.6568(5) 0.6224(4) 0.4010(17) 0.062(6) Uani 1 1 d . . . . .
C6 C 0.6824(6) 0.3804(4) 0.4485(17) 0.060(5) Uani 1 1 d . . . . .
H6 H 0.695393 0.362001 0.451583 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6418(6) 0.4674(5) 0.6418(14) 0.057(5) Uani 1 1 d . . . . .
C14 C 0.5265(7) 0.6855(4) 0.411(2) 0.068(6) Uani 1 1 d . . . . .
H14A H 0.556195 0.684814 0.375171 0.101 Uiso 1 1 calc R U . . .
H14B H 0.529078 0.697861 0.470397 0.101 Uiso 1 1 calc R U . . .
H14C H 0.502752 0.692966 0.364737 0.101 Uiso 1 1 calc R U . . .
C27 C 0.7292(6) 0.5270(5) 0.3690(17) 0.068(6) Uani 1 1 d . . . . .
H27 H 0.735204 0.541724 0.321398 0.081 Uiso 1 1 calc R U . . .
C8 C 0.5406(6) 0.5813(4) 0.1122(16) 0.054(5) Uani 1 1 d . . . . .
H8 H 0.537465 0.575963 0.042790 0.065 Uiso 1 1 calc R U . . .
C29 C 0.5641(7) 0.6347(5) 0.0913(18) 0.071(6) Uani 1 1 d . . . . .
H29A H 0.539133 0.648508 0.100478 0.106 Uiso 1 1 calc R U . . .
H29B H 0.567302 0.630232 0.018818 0.106 Uiso 1 1 calc R U . . .
H29C H 0.593082 0.642695 0.116819 0.106 Uiso 1 1 calc R U . . .
C16 C 0.5582(7) 0.4805(5) 0.7241(13) 0.070(7) Uani 1 1 d . . . . .
H16 H 0.528971 0.486308 0.749692 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6738(7) 0.6501(5) 0.358(2) 0.084(8) Uani 1 1 d . . . . .
H31A H 0.678113 0.648194 0.283995 0.126 Uiso 1 1 calc R U . . .
H31B H 0.703348 0.655099 0.389497 0.126 Uiso 1 1 calc R U . . .
H31C H 0.651125 0.665004 0.371456 0.126 Uiso 1 1 calc R U . . .
C5 C 0.6357(8) 0.4626(5) 0.7470(19) 0.075(6) Uani 1 1 d . U . . .
H5 H 0.660253 0.455193 0.786864 0.090 Uiso 1 1 calc R U . . .
C33 C 0.5917(9) 0.4692(8) 0.7936(19) 0.113(11) Uani 1 1 d . . . . .
H33 H 0.585530 0.466206 0.863863 0.136 Uiso 1 1 calc R U . . .
B1 B 0.5712(6) 0.6271(5) 0.3319(17) 0.055(6) Uani 1 1 d . . . . .
H1 H 0.580532 0.645308 0.299046 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6581(8) 0.5679(8) 0.173(3) 0.121(12) Uani 1 1 d . . . . .
H18A H 0.638390 0.556524 0.128004 0.182 Uiso 1 1 calc R U . . .
H18B H 0.640608 0.573200 0.233934 0.182 Uiso 1 1 calc R U . . .
H18C H 0.685174 0.556726 0.192881 0.182 Uiso 1 1 calc R U . . .
C35 C 0.6723(12) 0.5921(10) 0.122(4) 0.16(2) Uani 1 1 d . . . . .
N14 N 0.6811(12) 0.6115(10) 0.088(3) 0.20(2) Uani 1 1 d . . . . .
Cl3 Cl 0.6637(8) 0.5325(4) 0.836(2) 0.166(11) Uani 0.51(2) 1 d D U P A 1
Cl1 Cl 0.6607(17) 0.5642(15) 0.881(6) 0.41(3) Uani 0.49(2) 1 d D U P A 2
C10 C 0.6093(11) 0.5455(9) 0.870(5) 0.22(2) Uani 1 1 d D U . . .
H10A H 0.586733 0.542911 0.814476 0.268 Uiso 0.5 1 calc R U P A 1
H10B H 0.597497 0.536064 0.932391 0.268 Uiso 0.5 1 calc R U P A 1
Cl4 Cl 0.6198(12) 0.5814(8) 0.893(3) 0.28(2) Uani 0.51(2) 1 d D U P A 1
Cl2 Cl 0.5480(14) 0.5519(15) 0.883(6) 0.41(4) Uani 0.49(2) 1 d D U P A 2
O2 O 0.500000 0.500000 -0.063(4) 0.182(16) Uani 1 2 d S TU P . .
H2A H 0.505500 0.511020 -0.114846 0.273 Uiso 0.5 1 d R U P . .
H2B H 0.525160 0.500680 -0.027026 0.273 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C4 1.83(2) . ?
Fe1 N8 1.990(14) . ?
Fe1 N10 1.968(15) . ?
Fe1 N9 2.012(13) . ?
Fe1 C2 1.905(16) . ?
Fe1 C3 1.97(2) . ?
Fe1 C1 1.927(18) . ?
Fe2 N2 1.904(13) 2_665 ?
Fe2 N6 2.033(14) . ?
Fe2 N4 2.004(14) . ?
Fe2 N1 1.926(14) . ?
Fe2 N5 1.977(12) . ?
Fe2 N7 1.887(17) . ?
P1 O1 1.501(12) . ?
P1 C37 1.773(19) . ?
P1 C7 1.79(2) . ?
P1 C25 1.786(17) . ?
N8 N11 1.401(19) . ?
N8 C11 1.36(2) . ?
N11 C19 1.35(2) . ?
N11 B1 1.53(3) . ?
N2 C2 1.212(19) . ?
N10 N13 1.39(2) . ?
N10 C30 1.37(2) . ?
N6 C17 1.35(2) . ?
N6 C25 1.32(2) . ?
N4 C21 1.36(2) . ?
N4 C37 1.39(2) . ?
N1 C1 1.19(2) . ?
N5 C13 1.35(2) . ?
N5 C7 1.37(2) . ?
N9 N12 1.40(2) . ?
N9 C9 1.35(2) . ?
N7 C4 1.18(2) . ?
N13 C26 1.38(2) . ?
N13 B1 1.50(3) . ?
N12 C23 1.37(2) . ?
N12 B1 1.55(3) . ?
N3 C3 1.12(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C30 1.47(2) . ?
C9 C15 1.48(2) . ?
C9 C24 1.39(3) . ?
C11 C28 1.49(2) . ?
C11 C20 1.43(3) . ?
C13 H13 0.9500 . ?
C13 C27 1.39(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.39(3) . ?
C19 C20 1.39(3) . ?
C19 C14 1.53(2) . ?
C21 H21 0.9500 . ?
C21 C34 1.40(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.39(3) . ?
C26 C8 1.40(3) . ?
C26 C29 1.51(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C8 1.42(2) . ?
C32 H32 0.9500 . ?
C32 C37 1.40(3) . ?
C32 C6 1.43(3) . ?
C34 H34 0.9500 . ?
C34 C6 1.37(3) . ?
C36 H36 0.9500 . ?
C36 C12 1.41(3) . ?
C36 C27 1.38(3) . ?
C20 H20 0.9500 . ?
C7 C12 1.41(2) . ?
C12 H12 0.9500 . ?
C23 C31 1.51(3) . ?
C6 H6 0.9500 . ?
C25 C5 1.41(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C27 H27 0.9500 . ?
C8 H8 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C33 1.44(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C33 1.45(3) . ?
C33 H33 0.9500 . ?
B1 H1 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C35 1.39(5) . ?
C35 N14 1.05(4) . ?
Cl3 C10 1.749(16) . ?
Cl1 C10 1.737(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 Cl4 1.74(3) . ?
C10 Cl2 1.81(3) . ?
O2 H2A 0.8698 2_665 ?
O2 H2A 0.8699 . ?
O2 H2B 0.8703 2_665 ?
O2 H2B 0.8703 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe1 N9 90.0(5) . . ?
N10 Fe1 N8 90.3(6) . . ?
N10 Fe1 N9 89.2(6) . . ?
N10 Fe1 C3 178.5(8) . . ?
C2 Fe1 N8 91.2(6) . . ?
C2 Fe1 N10 91.3(6) . . ?
C2 Fe1 N9 178.8(6) . . ?
C2 Fe1 C3 87.4(7) . . ?
C2 Fe1 C1 87.9(6) . . ?
C3 Fe1 N8 90.5(6) . . ?
C3 Fe1 N9 92.1(6) . . ?
C1 Fe1 N8 174.7(6) . . ?
C1 Fe1 N10 95.0(7) . . ?
C1 Fe1 N9 90.9(5) . . ?
C1 Fe1 C3 84.2(7) . . ?
N2 Fe2 N6 87.4(6) 2_665 . ?
N2 Fe2 N4 89.6(5) 2_665 . ?
N2 Fe2 N1 89.3(5) 2_665 . ?
N2 Fe2 N5 178.7(6) 2_665 . ?
N4 Fe2 N6 90.4(6) . . ?
N1 Fe2 N6 89.2(6) . . ?
N1 Fe2 N4 178.8(5) . . ?
N1 Fe2 N5 89.4(5) . . ?
N5 Fe2 N6 92.4(6) . . ?
N5 Fe2 N4 91.8(5) . . ?
N7 Fe2 N2 90.2(6) . 2_665 ?
N7 Fe2 N6 176.9(6) . . ?
N7 Fe2 N4 91.5(6) . . ?
N7 Fe2 N1 88.8(6) . . ?
N7 Fe2 N5 89.9(6) . . ?
O1 P1 C37 113.7(9) . . ?
O1 P1 C7 114.7(9) . . ?
O1 P1 C25 116.4(9) . . ?
C37 P1 C7 104.0(9) . . ?
C37 P1 C25 102.3(9) . . ?
C25 P1 C7 104.1(9) . . ?
N11 N8 Fe1 117.4(10) . . ?
C11 N8 Fe1 134.5(12) . . ?
C11 N8 N11 107.8(14) . . ?
N8 N11 B1 118.6(14) . . ?
C19 N11 N8 109.7(13) . . ?
C19 N11 B1 131.6(15) . . ?
C2 N2 Fe2 177.8(13) . 2_665 ?
N13 N10 Fe1 117.6(10) . . ?
C30 N10 Fe1 135.2(14) . . ?
C30 N10 N13 107.2(14) . . ?
C17 N6 Fe2 118.8(12) . . ?
C25 N6 Fe2 121.4(11) . . ?
C25 N6 C17 119.8(15) . . ?
C21 N4 Fe2 121.6(12) . . ?
C21 N4 C37 116.0(15) . . ?
C37 N4 Fe2 122.4(12) . . ?
C1 N1 Fe2 176.2(13) . . ?
C13 N5 Fe2 120.6(11) . . ?
C13 N5 C7 116.1(14) . . ?
C7 N5 Fe2 123.3(12) . . ?
N12 N9 Fe1 115.9(9) . . ?
C9 N9 Fe1 136.8(12) . . ?
C9 N9 N12 107.3(12) . . ?
C4 N7 Fe2 170.4(16) . . ?
N10 N13 B1 119.8(15) . . ?
C26 N13 N10 109.8(16) . . ?
C26 N13 B1 130.2(18) . . ?
N9 N12 B1 120.0(13) . . ?
C23 N12 N9 109.5(14) . . ?
C23 N12 B1 130.4(16) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 C22 H22A 109.5 . . ?
C30 C22 H22B 109.5 . . ?
C30 C22 H22C 109.5 . . ?
N2 C2 Fe1 175.5(14) . . ?
N3 C3 Fe1 178.6(19) . . ?
N9 C9 C15 123.6(15) . . ?
N9 C9 C24 108.2(15) . . ?
C24 C9 C15 127.8(15) . . ?
N8 C11 C28 126.3(17) . . ?
N8 C11 C20 107.0(15) . . ?
C20 C11 C28 126.7(16) . . ?
N5 C13 H13 119.1 . . ?
N5 C13 C27 121.8(19) . . ?
C27 C13 H13 119.1 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C17 H17 119.6 . . ?
N6 C17 C16 120.9(17) . . ?
C16 C17 H17 119.6 . . ?
N11 C19 C20 108.0(15) . . ?
N11 C19 C14 124.0(16) . . ?
C20 C19 C14 128.0(18) . . ?
N4 C21 H21 118.4 . . ?
N4 C21 C34 123.2(17) . . ?
C34 C21 H21 118.4 . . ?
N1 C1 Fe1 175.1(15) . . ?
C9 C24 H24 125.6 . . ?
C9 C24 C23 108.7(14) . . ?
C23 C24 H24 125.6 . . ?
N13 C26 C8 107.4(16) . . ?
N13 C26 C29 123.5(19) . . ?
C8 C26 C29 129.0(18) . . ?
C11 C28 H28A 109.5 . . ?
C11 C28 H28B 109.5 . . ?
C11 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N10 C30 C22 123.6(16) . . ?
N10 C30 C8 109.0(16) . . ?
C8 C30 C22 127.4(16) . . ?
C37 C32 H32 121.6 . . ?
C37 C32 C6 116.8(17) . . ?
C6 C32 H32 121.6 . . ?
C21 C34 H34 119.9 . . ?
C6 C34 C21 120.1(19) . . ?
C6 C34 H34 119.9 . . ?
C12 C36 H36 121.2 . . ?
C27 C36 H36 121.2 . . ?
C27 C36 C12 117.6(16) . . ?
N4 C37 P1 115.9(14) . . ?
N4 C37 C32 124.5(17) . . ?
C32 C37 P1 119.5(14) . . ?
C11 C20 H20 126.3 . . ?
C19 C20 C11 107.5(15) . . ?
C19 C20 H20 126.3 . . ?
N5 C7 P1 115.8(12) . . ?
N5 C7 C12 124.9(19) . . ?
C12 C7 P1 119.3(16) . . ?
N7 C4 Se1 176.9(17) . . ?
C36 C12 C7 117.2(19) . . ?
C36 C12 H12 121.4 . . ?
C7 C12 H12 121.4 . . ?
N12 C23 C24 106.2(17) . . ?
N12 C23 C31 122.4(17) . . ?
C24 C23 C31 131.2(16) . . ?
C32 C6 H6 120.4 . . ?
C34 C6 C32 119.2(18) . . ?
C34 C6 H6 120.4 . . ?
N6 C25 P1 118.5(14) . . ?
N6 C25 C5 123.0(17) . . ?
C5 C25 P1 117.8(15) . . ?
C19 C14 H14A 109.5 . . ?
C19 C14 H14B 109.5 . . ?
C19 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C27 H27 118.9 . . ?
C36 C27 C13 122(2) . . ?
C36 C27 H27 118.9 . . ?
C26 C8 C30 106.6(17) . . ?
C26 C8 H8 126.7 . . ?
C30 C8 H8 126.7 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C33 122.2(19) . . ?
C33 C16 H16 118.9 . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C5 H5 120.3 . . ?
C25 C5 C33 119(2) . . ?
C33 C5 H5 120.3 . . ?
C16 C33 C5 114(2) . . ?
C16 C33 H33 123.0 . . ?
C5 C33 H33 123.0 . . ?
N11 B1 N12 105.7(16) . . ?
N11 B1 H1 111.3 . . ?
N13 B1 N11 109.9(13) . . ?
N13 B1 N12 107.1(17) . . ?
N13 B1 H1 111.3 . . ?
N12 B1 H1 111.3 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C35 C18 H18A 109.5 . . ?
C35 C18 H18B 109.5 . . ?
C35 C18 H18C 109.5 . . ?
N14 C35 C18 175(5) . . ?
Cl3 C10 H10A 111.1 . . ?
Cl3 C10 H10B 111.1 . . ?
Cl1 C10 Cl2 139(4) . . ?
H10A C10 H10B 109.1 . . ?
Cl4 C10 Cl3 103(2) . . ?
Cl4 C10 H10A 111.1 . . ?
Cl4 C10 H10B 111.1 . . ?
H2A O2 H2A 77.5 . 2_665 ?
H2A O2 H2B 126.9 . 2_665 ?
H2A O2 H2B 104.5 . . ?
H2A O2 H2B 104.5 2_665 2_665 ?
H2B O2 H2A 127.0 . 2_665 ?
H2B O2 H2B 113.8 . 2_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 N11 C19 -174.4(10) . . . . ?
Fe1 N8 N11 B1 8.3(17) . . . . ?
Fe1 N8 C11 C28 -8(3) . . . . ?
Fe1 N8 C11 C20 172.5(12) . . . . ?
Fe1 N10 N13 C26 -179.1(9) . . . . ?
Fe1 N10 N13 B1 5.6(17) . . . . ?
Fe1 N10 C30 C22 2(2) . . . . ?
Fe1 N10 C30 C8 -179.5(12) . . . . ?
Fe1 N9 N12 C23 -177.9(13) . . . . ?
Fe1 N9 N12 B1 3.7(19) . . . . ?
Fe1 N9 C9 C15 -8(3) . . . . ?
Fe1 N9 C9 C24 178.3(14) . . . . ?
Fe2 N6 C17 C16 170.0(18) . . . . ?
Fe2 N6 C25 P1 3(2) . . . . ?
Fe2 N6 C25 C5 -167.1(18) . . . . ?
Fe2 N4 C21 C34 -177.8(13) . . . . ?
Fe2 N4 C37 P1 2.6(18) . . . . ?
Fe2 N4 C37 C32 179.8(14) . . . . ?
Fe2 N5 C13 C27 179.6(15) . . . . ?
Fe2 N5 C7 P1 2.8(19) . . . . ?
Fe2 N5 C7 C12 -178.1(15) . . . . ?
P1 C7 C12 C36 176.7(15) . . . . ?
P1 C25 C5 C33 -176(2) . . . . ?
N8 N11 C19 C20 0.8(18) . . . . ?
N8 N11 C19 C14 178.9(16) . . . . ?
N8 N11 B1 N13 51(2) . . . . ?
N8 N11 B1 N12 -64.4(17) . . . . ?
N8 C11 C20 C19 0.2(19) . . . . ?
N11 N8 C11 C28 179.8(15) . . . . ?
N11 N8 C11 C20 0.3(17) . . . . ?
N11 C19 C20 C11 -1(2) . . . . ?
N10 N13 C26 C8 -2.0(16) . . . . ?
N10 N13 C26 C29 -179.5(14) . . . . ?
N10 N13 B1 N11 -60(2) . . . . ?
N10 N13 B1 N12 54.5(18) . . . . ?
N10 C30 C8 C26 -1.9(17) . . . . ?
O1 P1 C37 N4 179.3(12) . . . . ?
O1 P1 C37 C32 1.8(18) . . . . ?
O1 P1 C7 N5 177.6(13) . . . . ?
O1 P1 C7 C12 -1.6(19) . . . . ?
O1 P1 C25 N6 178.5(16) . . . . ?
O1 P1 C25 C5 -11(2) . . . . ?
N6 C17 C16 C33 1(4) . . . . ?
N6 C25 C5 C33 -6(4) . . . . ?
N4 C21 C34 C6 -4(3) . . . . ?
N5 C13 C27 C36 -1(3) . . . . ?
N5 C7 C12 C36 -2(3) . . . . ?
N9 N12 C23 C24 -1(2) . . . . ?
N9 N12 C23 C31 -176(2) . . . . ?
N9 N12 B1 N11 57(2) . . . . ?
N9 N12 B1 N13 -60(2) . . . . ?
N9 C9 C24 C23 -1(2) . . . . ?
N13 N10 C30 C22 -177.5(13) . . . . ?
N13 N10 C30 C8 0.7(16) . . . . ?
N13 C26 C8 C30 2.3(17) . . . . ?
N12 N9 C9 C15 174.1(17) . . . . ?
N12 N9 C9 C24 0(2) . . . . ?
C22 C30 C8 C26 176.2(15) . . . . ?
C9 N9 N12 C23 1(2) . . . . ?
C9 N9 N12 B1 -177.6(16) . . . . ?
C9 C24 C23 N12 1(2) . . . . ?
C9 C24 C23 C31 175(2) . . . . ?
C11 N8 N11 C19 -0.7(17) . . . . ?
C11 N8 N11 B1 -177.9(14) . . . . ?
C13 N5 C7 P1 -179.2(13) . . . . ?
C13 N5 C7 C12 0(3) . . . . ?
C15 C9 C24 C23 -174.5(19) . . . . ?
C17 N6 C25 P1 -179.4(15) . . . . ?
C17 N6 C25 C5 11(3) . . . . ?
C17 C16 C33 C5 3(4) . . . . ?
C19 N11 B1 N13 -125.6(19) . . . . ?
C19 N11 B1 N12 119.1(19) . . . . ?
C21 N4 C37 P1 -178.1(12) . . . . ?
C21 N4 C37 C32 -1(2) . . . . ?
C21 C34 C6 C32 2(3) . . . . ?
C26 N13 B1 N11 125.9(17) . . . . ?
C26 N13 B1 N12 -119.7(18) . . . . ?
C28 C11 C20 C19 -179.3(17) . . . . ?
C30 N10 N13 C26 0.8(16) . . . . ?
C30 N10 N13 B1 -174.5(14) . . . . ?
C37 P1 C7 N5 52.7(15) . . . . ?
C37 P1 C7 C12 -126.5(16) . . . . ?
C37 P1 C25 N6 -57(2) . . . . ?
C37 P1 C25 C5 113(2) . . . . ?
C37 N4 C21 C34 3(2) . . . . ?
C37 C32 C6 C34 0(3) . . . . ?
C7 P1 C37 N4 -55.2(14) . . . . ?
C7 P1 C37 C32 127.3(15) . . . . ?
C7 P1 C25 N6 51(2) . . . . ?
C7 P1 C25 C5 -138.4(19) . . . . ?
C7 N5 C13 C27 2(3) . . . . ?
C12 C36 C27 C13 -2(3) . . . . ?
C23 N12 B1 N11 -121(2) . . . . ?
C23 N12 B1 N13 122(2) . . . . ?
C6 C32 C37 P1 176.8(14) . . . . ?
C6 C32 C37 N4 0(3) . . . . ?
C25 P1 C37 N4 52.9(15) . . . . ?
C25 P1 C37 C32 -124.5(16) . . . . ?
C25 P1 C7 N5 -54.1(15) . . . . ?
C25 P1 C7 C12 126.7(16) . . . . ?
C25 N6 C17 C16 -8(3) . . . . ?
C25 C5 C33 C16 -1(4) . . . . ?
C14 C19 C20 C11 -178.6(17) . . . . ?
C27 C36 C12 C7 3(3) . . . . ?
C29 C26 C8 C30 179.7(16) . . . . ?
B1 N11 C19 C20 177.6(16) . . . . ?
B1 N11 C19 C14 -4(3) . . . . ?
B1 N13 C26 C8 172.7(16) . . . . ?
B1 N13 C26 C29 -5(3) . . . . ?
B1 N12 C23 C24 177.0(18) . . . . ?
B1 N12 C23 C31 2(3) . . . . ?

# End Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(4)
2 0.15(4)

# Start Validation Reply Form
_vrf_PLAT341_100K                
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03 Ang.
RESPONSE: Due to the relatively poor diffractions at 
high theta angles.
;
# Start Validation Reply Form
_vrf_PLAT420_100K                
;
PROBLEM: D-H Bond Without Acceptor O2 --H2B . Please Check
RESPONSE: O2 --H2B are part of a water molecule that 
is likely disordered/on a partially occupied site.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_300K_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2125764'
loop_
_audit_author_name
_audit_author_address
'Maolin You'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H68 B2 Fe4 N26 O2 P2 S2, 1.091(C H4 O)'
_chemical_formula_sum            'C69.09 H72.37 B2 Fe4 N26 O3.09 P2 S2'
_chemical_formula_weight         1687.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   29.674(5)
_cell_length_b                   47.644(9)
_cell_length_c                   13.108(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18532(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    300.01
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1486 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.7704.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             6957
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            51316
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         2.615
_diffrn_ambient_temperature      300.01
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.05759999999999999
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                7462
_reflns_number_total             8048
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8048
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²+13.9787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1163
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97568
 0.02432
2. Restrained distances
 O2-C35
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
H17C \\sim H17B \\sim H17A \\sim C17: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Others
 Sof(O2)=Sof(H2)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
5.a Riding coordinates:
 O2(H2), C35(H35A,H35B,H35C)
5.b Ternary CH refined with riding coordinates:
 B1(H1)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C20(H20), C22(H22), C32(H32), C34(H34), C9(H9), C19(H19),
 C23(H23), C25(H25), C27(H27), C29(H29), C15(H15), C30(H30), C33(H33)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C17(H17A,H17B,
 H17C), C13(H13A,H13B,H13C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.36232(2) 0.72169(2) 0.09544(4) 0.03992(17) Uani 1 1 d . . . . .
Fe1 Fe 0.20373(2) 0.67790(2) 0.07880(5) 0.04278(18) Uani 1 1 d . . . . .
P1 P 0.44252(5) 0.70446(3) -0.08547(11) 0.0564(3) Uani 1 1 d . . . . .
S1 S 0.36922(10) 0.73703(9) 0.45151(17) 0.1445(13) Uani 1 1 d . . . . .
C1 C 0.26256(14) 0.69427(9) 0.0894(4) 0.0439(9) Uani 1 1 d . . . . .
N1 N 0.29762(13) 0.70363(8) 0.0946(4) 0.0503(9) Uani 1 1 d . . . . .
N11 N 0.13531(14) 0.63554(9) 0.1168(4) 0.0634(12) Uani 1 1 d . . . . .
N8 N 0.14179(12) 0.66073(8) 0.0684(4) 0.0535(10) Uani 1 1 d . . . . .
N4 N 0.43122(13) 0.73878(9) 0.0792(4) 0.0548(9) Uani 1 1 d . . . . .
N6 N 0.35747(14) 0.72449(9) -0.0763(3) 0.0511(10) Uani 1 1 d . . . . .
N2 N 0.16375(13) 0.73703(8) 0.1041(3) 0.0497(9) Uani 1 1 d . . . . .
C2 C 0.17861(14) 0.71485(9) 0.0991(4) 0.0435(9) Uani 1 1 d . . . . .
N5 N 0.39449(14) 0.67978(9) 0.0647(4) 0.0538(10) Uani 1 1 d . . . . .
N12 N 0.21353(13) 0.61731(8) 0.0937(5) 0.0629(12) Uani 1 1 d . . . . .
C7 C 0.23455(19) 0.59383(11) 0.0612(6) 0.0761(19) Uani 1 1 d . . . . .
N9 N 0.23134(13) 0.64046(8) 0.0467(4) 0.0556(10) Uani 1 1 d . . . . .
C3 C 0.20405(18) 0.68785(12) -0.0645(4) 0.0538(12) Uani 1 1 d . . . . .
N7 N 0.36920(17) 0.71855(11) 0.2523(4) 0.0625(12) Uani 1 1 d . . . . .
C10 C 0.38977(19) 0.71599(11) -0.1395(4) 0.0575(12) Uani 1 1 d . . . . .
O1 O 0.47683(15) 0.69724(10) -0.1629(4) 0.0822(12) Uani 1 1 d . . . . .
C12 C 0.26445(18) 0.63111(12) -0.0159(5) 0.0646(14) Uani 1 1 d . . . . .
C14 C 0.5022(2) 0.74319(16) -0.0078(6) 0.084(2) Uani 1 1 d . . . . .
H14 H 0.520891 0.737903 -0.061410 0.101 Uiso 1 1 calc R U . . .
C16 C 0.10236(18) 0.66775(12) 0.0236(5) 0.0607(13) Uani 1 1 d . . . . .
N3 N 0.2043(2) 0.69420(13) -0.1486(4) 0.0818(15) Uani 1 1 d . . . . .
C18 C 0.4457(2) 0.75804(15) 0.1446(5) 0.0752(17) Uani 1 1 d . . . . .
H18 H 0.426649 0.763556 0.197258 0.090 Uiso 1 1 calc R U . . .
C20 C 0.07119(18) 0.64659(16) 0.0465(6) 0.083(2) Uani 1 1 d . . . . .
H20 H 0.041239 0.646020 0.025709 0.100 Uiso 1 1 calc R U . . .
C22 C 0.2664(2) 0.60199(13) -0.0086(6) 0.0788(19) Uani 1 1 d . . . . .
H22 H 0.285707 0.590225 -0.044508 0.095 Uiso 1 1 calc R U . . .
C24 C 0.2297(2) 0.71242(14) 0.3173(5) 0.0702(15) Uani 1 1 d . . . . .
H24A H 0.260854 0.712733 0.336648 0.105 Uiso 1 1 calc R U . . .
H24B H 0.212309 0.722882 0.366075 0.105 Uiso 1 1 calc R U . . .
H24C H 0.226269 0.720699 0.251004 0.105 Uiso 1 1 calc R U . . .
C26 C 0.2215(3) 0.56483(13) 0.0960(10) 0.111(3) Uani 1 1 d . . . . .
H26A H 0.229226 0.562573 0.166652 0.167 Uiso 1 1 calc R U . . .
H26B H 0.237343 0.551121 0.056050 0.167 Uiso 1 1 calc R U . . .
H26C H 0.189632 0.562295 0.087481 0.167 Uiso 1 1 calc R U . . .
C28 C 0.2923(2) 0.64930(15) -0.0837(6) 0.0775(17) Uani 1 1 d . . . . .
H28A H 0.274780 0.665161 -0.105292 0.116 Uiso 1 1 calc R U . . .
H28B H 0.301661 0.638732 -0.142340 0.116 Uiso 1 1 calc R U . . .
H28C H 0.318363 0.655699 -0.047102 0.116 Uiso 1 1 calc R U . . .
C4 C 0.36914(18) 0.72568(14) 0.3357(5) 0.0654(14) Uani 1 1 d . . . . .
C32 C 0.3176(2) 0.73168(17) -0.1166(5) 0.0773(18) Uani 1 1 d . . . . .
H32 H 0.294620 0.737499 -0.073100 0.093 Uiso 1 1 calc R U . . .
C34 C 0.3837(3) 0.7133(2) -0.2443(5) 0.100(3) Uani 1 1 d . . . . .
H34 H 0.406623 0.706562 -0.286032 0.120 Uiso 1 1 calc R U . . .
C17 C 0.0960(2) 0.69272(14) -0.0426(5) 0.0722(16) Uani 1 1 d . U . . .
H17A H 0.065116 0.693676 -0.064349 0.108 Uiso 1 1 calc R U . . .
H17B H 0.115233 0.691272 -0.101164 0.108 Uiso 1 1 calc R U . . .
H17C H 0.103417 0.709379 -0.004957 0.108 Uiso 1 1 calc R U . . .
C9 C 0.4336(3) 0.62719(15) 0.0341(7) 0.095(2) Uani 1 1 d . . . . .
H9 H 0.447051 0.609725 0.025040 0.113 Uiso 1 1 calc R U . . .
C19 C 0.3814(2) 0.65759(13) 0.1197(5) 0.0722(16) Uani 1 1 d . . . . .
H19 H 0.359203 0.660065 0.168870 0.087 Uiso 1 1 calc R U . . .
C6 C 0.46067(17) 0.73167(13) 0.0024(5) 0.0607(13) Uani 1 1 d . . . . .
C21 C 0.09246(18) 0.62714(15) 0.1042(6) 0.0779(18) Uani 1 1 d . . . . .
C11 C 0.21359(17) 0.68320(13) 0.3147(4) 0.0601(13) Uani 1 1 d . . . . .
N10 N 0.20409(12) 0.66897(10) 0.2280(4) 0.0503(9) Uani 1 1 d . . . . .
C23 C 0.4465(2) 0.64924(13) -0.0221(6) 0.0747(17) Uani 1 1 d . . . . .
H23 H 0.468665 0.647187 -0.071755 0.090 Uiso 1 1 calc R U . . .
B1 B 0.1753(2) 0.62165(14) 0.1732(7) 0.0693(18) Uani 1 1 d . . . . .
H1 H 0.166241 0.603716 0.203494 0.083 Uiso 1 1 calc R U . . .
C5 C 0.42644(17) 0.67536(11) -0.0055(4) 0.0536(11) Uani 1 1 d . . . . .
C25 C 0.2070(2) 0.66490(18) 0.3972(5) 0.0791(19) Uani 1 1 d . . . . .
H25 H 0.211341 0.669254 0.465674 0.095 Uiso 1 1 calc R U . . .
N13 N 0.19156(15) 0.64217(11) 0.2557(4) 0.0635(12) Uani 1 1 d . . . . .
C13 C 0.0755(3) 0.59953(19) 0.1456(9) 0.117(3) Uani 1 1 d . . . . .
H13A H 0.091452 0.584381 0.113603 0.176 Uiso 1 1 calc R U . . .
H13B H 0.043840 0.597772 0.131410 0.176 Uiso 1 1 calc R U . . .
H13C H 0.080267 0.598878 0.217937 0.176 Uiso 1 1 calc R U . . .
C27 C 0.3997(3) 0.63092(14) 0.1064(7) 0.093(2) Uani 1 1 d . . . . .
H27 H 0.389479 0.615852 0.145037 0.112 Uiso 1 1 calc R U . . .
C8 C 0.1934(2) 0.63998(17) 0.3601(6) 0.0796(19) Uani 1 1 d . . . . .
C29 C 0.3093(3) 0.7308(2) -0.2186(6) 0.115(4) Uani 1 1 d . . . . .
H29 H 0.281788 0.736660 -0.244857 0.137 Uiso 1 1 calc R U . . .
C15 C 0.3434(4) 0.7207(3) -0.2832(6) 0.137(4) Uani 1 1 d . . . . .
H15 H 0.338220 0.719244 -0.352906 0.164 Uiso 1 1 calc R U . . .
C31 C 0.1813(4) 0.6130(2) 0.4136(8) 0.121(3) Uani 1 1 d . . . . .
H31A H 0.173784 0.616946 0.483383 0.181 Uiso 1 1 calc R U . . .
H31B H 0.206413 0.600376 0.411132 0.181 Uiso 1 1 calc R U . . .
H31C H 0.155831 0.604610 0.380229 0.181 Uiso 1 1 calc R U . . .
C30 C 0.4881(3) 0.77032(18) 0.1379(7) 0.094(2) Uani 1 1 d . . . . .
H30 H 0.496845 0.783686 0.185670 0.113 Uiso 1 1 calc R U . . .
C33 C 0.5164(2) 0.76295(19) 0.0627(7) 0.100(3) Uani 1 1 d . . . . .
H33 H 0.544947 0.770931 0.058085 0.120 Uiso 1 1 calc R U . . .
O2 O 0.4120(5) 0.8168(3) 0.3246(12) 0.138(6) Uiso 0.55(2) 1 d D . P . .
H2 H 0.385937 0.812325 0.337190 0.207 Uiso 0.55(2) 1 d R U P . .
C35 C 0.4244(9) 0.8434(5) 0.379(2) 0.148(9) Uiso 0.55(2) 1 d D . P . .
H35A H 0.448348 0.852529 0.342104 0.222 Uiso 0.55(2) 1 d R U P . .
H35B H 0.434178 0.839299 0.446794 0.222 Uiso 0.55(2) 1 d R U P . .
H35C H 0.398668 0.855639 0.381134 0.222 Uiso 0.55(2) 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N1 2.104(4) . ?
Fe2 N4 2.211(4) . ?
Fe2 N6 2.259(5) . ?
Fe2 N2 2.117(4) 14_565 ?
Fe2 N5 2.249(4) . ?
Fe2 N7 2.071(5) . ?
Fe1 C1 1.917(4) . ?
Fe1 N8 2.016(4) . ?
Fe1 C2 1.930(4) . ?
Fe1 N9 2.008(4) . ?
Fe1 C3 1.937(6) . ?
Fe1 N10 2.001(5) . ?
P1 C10 1.803(6) . ?
P1 O1 1.478(4) . ?
P1 C6 1.816(6) . ?
P1 C5 1.802(5) . ?
S1 C4 1.612(7) . ?
C1 N1 1.134(6) . ?
N11 N8 1.371(7) . ?
N11 C21 1.343(7) . ?
N11 B1 1.547(9) . ?
N8 C16 1.352(7) . ?
N4 C18 1.328(8) . ?
N4 C6 1.376(7) . ?
N6 C10 1.330(7) . ?
N6 C32 1.341(8) . ?
N2 C2 1.147(6) . ?
N5 C19 1.337(7) . ?
N5 C5 1.338(7) . ?
N12 C7 1.349(7) . ?
N12 N9 1.369(6) . ?
N12 B1 1.554(9) . ?
C7 C22 1.372(11) . ?
C7 C26 1.506(9) . ?
N9 C12 1.355(7) . ?
C3 N3 1.143(8) . ?
N7 C4 1.145(8) . ?
C10 C34 1.392(10) . ?
C12 C22 1.392(9) . ?
C12 C28 1.491(10) . ?
C14 H14 0.9300 . ?
C14 C6 1.355(8) . ?
C14 C33 1.385(12) . ?
C16 C20 1.400(9) . ?
C16 C17 1.484(9) . ?
C18 H18 0.9300 . ?
C18 C30 1.390(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.353(10) . ?
C22 H22 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C11 1.472(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C29 1.360(10) . ?
C34 H34 0.9300 . ?
C34 C15 1.346(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C23 1.339(11) . ?
C9 C27 1.393(12) . ?
C19 H19 0.9300 . ?
C19 C27 1.393(10) . ?
C21 C13 1.509(10) . ?
C11 N10 1.353(8) . ?
C11 C25 1.403(9) . ?
N10 N13 1.379(7) . ?
C23 H23 0.9300 . ?
C23 C5 1.397(8) . ?
B1 H1 0.9800 . ?
B1 N13 1.535(10) . ?
C25 H25 0.9300 . ?
C25 C8 1.345(11) . ?
N13 C8 1.374(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C27 H27 0.9300 . ?
C8 C31 1.506(11) . ?
C29 H29 0.9300 . ?
C29 C15 1.404(13) . ?
C15 H15 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C33 1.342(12) . ?
C33 H33 0.9300 . ?
O2 H2 0.8201 . ?
O2 C35 1.498(19) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe2 N4 173.67(18) . . ?
N1 Fe2 N6 87.74(17) . . ?
N1 Fe2 N2 92.67(15) . 14_565 ?
N1 Fe2 N5 91.34(15) . . ?
N4 Fe2 N6 86.63(16) . . ?
N4 Fe2 N5 85.25(16) . . ?
N2 Fe2 N4 90.05(15) 14_565 . ?
N2 Fe2 N6 88.58(16) 14_565 . ?
N2 Fe2 N5 171.70(16) 14_565 . ?
N5 Fe2 N6 84.33(16) . . ?
N7 Fe2 N1 93.78(19) . . ?
N7 Fe2 N4 91.78(18) . . ?
N7 Fe2 N6 177.9(2) . . ?
N7 Fe2 N2 92.86(19) . 14_565 ?
N7 Fe2 N5 94.11(19) . . ?
C1 Fe1 N8 179.7(2) . . ?
C1 Fe1 C2 88.32(18) . . ?
C1 Fe1 N9 90.30(17) . . ?
C1 Fe1 C3 88.1(2) . . ?
C1 Fe1 N10 90.62(18) . . ?
C2 Fe1 N8 91.55(17) . . ?
C2 Fe1 N9 175.5(2) . . ?
C2 Fe1 C3 85.0(2) . . ?
C2 Fe1 N10 93.51(19) . . ?
N9 Fe1 N8 89.85(16) . . ?
C3 Fe1 N8 92.2(2) . . ?
C3 Fe1 N9 90.7(2) . . ?
C3 Fe1 N10 178.0(2) . . ?
N10 Fe1 N8 89.12(18) . . ?
N10 Fe1 N9 90.8(2) . . ?
C10 P1 C6 106.8(3) . . ?
O1 P1 C10 113.5(3) . . ?
O1 P1 C6 113.4(3) . . ?
O1 P1 C5 113.7(3) . . ?
C5 P1 C10 103.5(2) . . ?
C5 P1 C6 105.0(3) . . ?
N1 C1 Fe1 178.9(4) . . ?
C1 N1 Fe2 176.8(4) . . ?
N8 N11 B1 119.2(4) . . ?
C21 N11 N8 109.7(5) . . ?
C21 N11 B1 131.1(5) . . ?
N11 N8 Fe1 116.9(3) . . ?
C16 N8 Fe1 135.9(4) . . ?
C16 N8 N11 107.2(4) . . ?
C18 N4 Fe2 119.4(4) . . ?
C18 N4 C6 115.9(5) . . ?
C6 N4 Fe2 124.6(4) . . ?
C10 N6 Fe2 123.8(4) . . ?
C10 N6 C32 117.9(5) . . ?
C32 N6 Fe2 117.6(4) . . ?
C2 N2 Fe2 173.6(4) . 14_565 ?
N2 C2 Fe1 175.3(4) . . ?
C19 N5 Fe2 118.9(4) . . ?
C19 N5 C5 116.8(5) . . ?
C5 N5 Fe2 124.3(3) . . ?
C7 N12 N9 110.3(5) . . ?
C7 N12 B1 131.2(5) . . ?
N9 N12 B1 118.4(4) . . ?
N12 C7 C22 107.1(5) . . ?
N12 C7 C26 123.1(7) . . ?
C22 C7 C26 129.7(7) . . ?
N12 N9 Fe1 117.6(3) . . ?
C12 N9 Fe1 135.6(4) . . ?
C12 N9 N12 106.7(4) . . ?
N3 C3 Fe1 178.8(6) . . ?
C4 N7 Fe2 157.9(5) . . ?
N6 C10 P1 118.3(4) . . ?
N6 C10 C34 123.3(6) . . ?
C34 C10 P1 118.1(5) . . ?
N9 C12 C22 108.4(6) . . ?
N9 C12 C28 124.9(5) . . ?
C22 C12 C28 126.7(6) . . ?
C6 C14 H14 120.4 . . ?
C6 C14 C33 119.1(7) . . ?
C33 C14 H14 120.4 . . ?
N8 C16 C20 107.5(5) . . ?
N8 C16 C17 124.3(5) . . ?
C20 C16 C17 128.2(5) . . ?
N4 C18 H18 118.6 . . ?
N4 C18 C30 122.9(7) . . ?
C30 C18 H18 118.6 . . ?
C16 C20 H20 126.1 . . ?
C21 C20 C16 107.8(5) . . ?
C21 C20 H20 126.1 . . ?
C7 C22 C12 107.5(5) . . ?
C7 C22 H22 126.3 . . ?
C12 C22 H22 126.3 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
C7 C26 H26A 109.5 . . ?
C7 C26 H26B 109.5 . . ?
C7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C28 H28A 109.5 . . ?
C12 C28 H28B 109.5 . . ?
C12 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C4 S1 177.6(6) . . ?
N6 C32 H32 118.7 . . ?
N6 C32 C29 122.5(7) . . ?
C29 C32 H32 118.7 . . ?
C10 C34 H34 121.2 . . ?
C15 C34 C10 117.6(7) . . ?
C15 C34 H34 121.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C9 H9 120.7 . . ?
C23 C9 C27 118.7(6) . . ?
C27 C9 H9 120.7 . . ?
N5 C19 H19 118.6 . . ?
N5 C19 C27 122.8(6) . . ?
C27 C19 H19 118.6 . . ?
N4 C6 P1 116.8(4) . . ?
C14 C6 P1 119.8(5) . . ?
C14 C6 N4 123.4(6) . . ?
N11 C21 C20 107.8(6) . . ?
N11 C21 C13 122.1(6) . . ?
C20 C21 C13 129.9(6) . . ?
N10 C11 C24 124.1(5) . . ?
N10 C11 C25 107.9(6) . . ?
C25 C11 C24 127.9(6) . . ?
C11 N10 Fe1 135.7(4) . . ?
C11 N10 N13 107.4(5) . . ?
N13 N10 Fe1 116.9(4) . . ?
C9 C23 H23 120.3 . . ?
C9 C23 C5 119.5(7) . . ?
C5 C23 H23 120.3 . . ?
N11 B1 N12 107.2(6) . . ?
N11 B1 H1 110.9 . . ?
N12 B1 H1 110.9 . . ?
N13 B1 N11 107.8(5) . . ?
N13 B1 N12 109.2(4) . . ?
N13 B1 H1 110.9 . . ?
N5 C5 P1 117.8(4) . . ?
N5 C5 C23 123.3(5) . . ?
C23 C5 P1 118.8(5) . . ?
C11 C25 H25 125.9 . . ?
C8 C25 C11 108.2(6) . . ?
C8 C25 H25 125.9 . . ?
N10 N13 B1 119.2(5) . . ?
C8 N13 N10 108.8(6) . . ?
C8 N13 B1 131.8(6) . . ?
C21 C13 H13A 109.5 . . ?
C21 C13 H13B 109.5 . . ?
C21 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C27 H27 120.6 . . ?
C19 C27 C9 118.9(6) . . ?
C19 C27 H27 120.6 . . ?
C25 C8 N13 107.8(6) . . ?
C25 C8 C31 131.0(8) . . ?
N13 C8 C31 121.2(8) . . ?
C32 C29 H29 120.8 . . ?
C32 C29 C15 118.3(7) . . ?
C15 C29 H29 120.8 . . ?
C34 C15 C29 120.1(7) . . ?
C34 C15 H15 119.9 . . ?
C29 C15 H15 119.9 . . ?
C8 C31 H31A 109.5 . . ?
C8 C31 H31B 109.5 . . ?
C8 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C30 H30 119.9 . . ?
C33 C30 C18 120.2(7) . . ?
C33 C30 H30 119.9 . . ?
C14 C33 H33 120.8 . . ?
C30 C33 C14 118.5(6) . . ?
C30 C33 H33 120.8 . . ?
C35 O2 H2 111.0 . . ?
O2 C35 H35A 109.1 . . ?
O2 C35 H35B 109.9 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N4 C18 C30 -178.3(6) . . . . ?
Fe2 N4 C6 P1 -4.7(6) . . . . ?
Fe2 N4 C6 C14 177.7(5) . . . . ?
Fe2 N6 C10 P1 -5.7(6) . . . . ?
Fe2 N6 C10 C34 168.6(6) . . . . ?
Fe2 N6 C32 C29 -172.0(8) . . . . ?
Fe2 N5 C19 C27 -179.5(6) . . . . ?
Fe2 N5 C5 P1 -3.5(6) . . . . ?
Fe2 N5 C5 C23 178.8(5) . . . . ?
Fe1 N8 C16 C20 -179.3(5) . . . . ?
Fe1 N8 C16 C17 4.1(9) . . . . ?
Fe1 N9 C12 C22 -176.5(5) . . . . ?
Fe1 N9 C12 C28 1.1(9) . . . . ?
Fe1 N10 N13 B1 -4.0(6) . . . . ?
Fe1 N10 N13 C8 -179.5(4) . . . . ?
P1 C10 C34 C15 177.0(9) . . . . ?
N11 N8 C16 C20 0.9(7) . . . . ?
N11 N8 C16 C17 -175.7(5) . . . . ?
N11 B1 N13 N10 -56.0(6) . . . . ?
N11 B1 N13 C8 118.3(7) . . . . ?
N8 N11 C21 C20 0.9(8) . . . . ?
N8 N11 C21 C13 177.7(7) . . . . ?
N8 N11 B1 N12 -58.1(7) . . . . ?
N8 N11 B1 N13 59.3(7) . . . . ?
N8 C16 C20 C21 -0.3(8) . . . . ?
N4 C18 C30 C33 0.3(13) . . . . ?
N6 C10 C34 C15 2.6(14) . . . . ?
N6 C32 C29 C15 2.9(17) . . . . ?
N5 C19 C27 C9 1.2(12) . . . . ?
N12 C7 C22 C12 1.0(7) . . . . ?
N12 N9 C12 C22 1.1(6) . . . . ?
N12 N9 C12 C28 178.7(6) . . . . ?
N12 B1 N13 N10 60.1(6) . . . . ?
N12 B1 N13 C8 -125.6(7) . . . . ?
C7 N12 N9 Fe1 177.7(4) . . . . ?
C7 N12 N9 C12 -0.4(6) . . . . ?
C7 N12 B1 N11 -120.4(7) . . . . ?
C7 N12 B1 N13 123.1(6) . . . . ?
N9 N12 C7 C22 -0.4(7) . . . . ?
N9 N12 C7 C26 -177.8(7) . . . . ?
N9 N12 B1 N11 61.2(6) . . . . ?
N9 N12 B1 N13 -55.3(7) . . . . ?
N9 C12 C22 C7 -1.3(7) . . . . ?
C10 P1 C6 N4 56.7(5) . . . . ?
C10 P1 C6 C14 -125.6(5) . . . . ?
C10 P1 C5 N5 -54.4(5) . . . . ?
C10 P1 C5 C23 123.4(5) . . . . ?
C10 N6 C32 C29 -0.5(12) . . . . ?
C10 C34 C15 C29 -0.1(18) . . . . ?
O1 P1 C10 N6 -176.3(4) . . . . ?
O1 P1 C10 C34 9.0(7) . . . . ?
O1 P1 C6 N4 -177.5(4) . . . . ?
O1 P1 C6 C14 0.2(6) . . . . ?
O1 P1 C5 N5 -178.0(4) . . . . ?
O1 P1 C5 C23 -0.3(6) . . . . ?
C16 C20 C21 N11 -0.4(9) . . . . ?
C16 C20 C21 C13 -176.8(8) . . . . ?
C18 N4 C6 P1 177.8(5) . . . . ?
C18 N4 C6 C14 0.2(9) . . . . ?
C18 C30 C33 C14 0.6(13) . . . . ?
C24 C11 N10 Fe1 -2.7(8) . . . . ?
C24 C11 N10 N13 178.0(5) . . . . ?
C24 C11 C25 C8 -178.0(6) . . . . ?
C26 C7 C22 C12 178.2(8) . . . . ?
C28 C12 C22 C7 -178.9(6) . . . . ?
C32 N6 C10 P1 -176.7(5) . . . . ?
C32 N6 C10 C34 -2.3(9) . . . . ?
C32 C29 C15 C34 -2.5(19) . . . . ?
C17 C16 C20 C21 176.1(7) . . . . ?
C9 C23 C5 P1 -177.4(6) . . . . ?
C9 C23 C5 N5 0.2(10) . . . . ?
C19 N5 C5 P1 176.7(4) . . . . ?
C19 N5 C5 C23 -0.9(8) . . . . ?
C6 P1 C10 N6 -50.6(5) . . . . ?
C6 P1 C10 C34 134.8(6) . . . . ?
C6 P1 C5 N5 57.5(5) . . . . ?
C6 P1 C5 C23 -124.8(5) . . . . ?
C6 N4 C18 C30 -0.7(10) . . . . ?
C6 C14 C33 C30 -1.1(12) . . . . ?
C21 N11 N8 Fe1 179.0(4) . . . . ?
C21 N11 N8 C16 -1.1(7) . . . . ?
C21 N11 B1 N12 121.3(7) . . . . ?
C21 N11 B1 N13 -121.3(7) . . . . ?
C11 N10 N13 B1 175.5(5) . . . . ?
C11 N10 N13 C8 -0.1(6) . . . . ?
C11 C25 C8 N13 0.3(7) . . . . ?
C11 C25 C8 C31 -179.4(8) . . . . ?
N10 C11 C25 C8 -0.4(7) . . . . ?
N10 N13 C8 C25 -0.2(7) . . . . ?
N10 N13 C8 C31 179.6(6) . . . . ?
C23 C9 C27 C19 -1.9(13) . . . . ?
B1 N11 N8 Fe1 -1.4(7) . . . . ?
B1 N11 N8 C16 178.4(5) . . . . ?
B1 N11 C21 C20 -178.6(7) . . . . ?
B1 N11 C21 C13 -1.8(12) . . . . ?
B1 N12 C7 C22 -178.9(6) . . . . ?
B1 N12 C7 C26 3.7(11) . . . . ?
B1 N12 N9 Fe1 -3.6(6) . . . . ?
B1 N12 N9 C12 178.3(5) . . . . ?
B1 N13 C8 C25 -174.9(6) . . . . ?
B1 N13 C8 C31 4.8(11) . . . . ?
C5 P1 C10 N6 59.9(5) . . . . ?
C5 P1 C10 C34 -114.7(6) . . . . ?
C5 P1 C6 N4 -52.8(5) . . . . ?
C5 P1 C6 C14 125.0(6) . . . . ?
C5 N5 C19 C27 0.2(10) . . . . ?
C25 C11 N10 Fe1 179.6(4) . . . . ?
C25 C11 N10 N13 0.3(5) . . . . ?
C27 C9 C23 C5 1.3(12) . . . . ?
C33 C14 C6 P1 -176.9(6) . . . . ?
C33 C14 C6 N4 0.7(11) . . . . ?

# End Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97568
2 0.02432

# Start Validation Reply Form
_vrf_PLAT420_300K                
;
PROBLEM: D-H Bond Without Acceptor O2 --H2 . Please Check 
RESPONSE: O2--H2 are part of a methanol molecule 
that is likely disordered/on a partially occupied site.
;
# Start Validation Reply Form
_vrf_PLAT601_300K                
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 368 Ang**3
RESPONSE: This is the partially desolvated structure and it is 
expected to display solvent accessible voids.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_100K_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2125765'
loop_
_audit_author_name
_audit_author_address
'Maolin You'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H68 B2 Fe4 N26 O2 P2 S2'
_chemical_formula_sum            'C68 H68 B2 Fe4 N26 O2 P2 S2'
_chemical_formula_weight         1652.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   28.476(3)
_cell_length_b                   47.057(4)
_cell_length_c                   13.3974(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17953(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9171
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1262 before and 0.0834 after correction.
The Ratio of minimum to maximum transmission is 0.8007.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             6800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            110719
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         2.246
_diffrn_ambient_temperature      101.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                9947
_reflns_number_total             10267
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.066(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         10267
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+52.7528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93423
 0.06577
2. Uiso/Uaniso restraints and constraints
C24 \\sim C12: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(Fe2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Fe1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C26(H26), C28(H28), C30(H30), C32(H32), C34(H34), C36(H36),
 C19(H19), C21(H21), C11(H11), C23(H23), C27(H27), C29(H29), C5(H5), C33(H33)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C13(H13A,H13B,
 H13C), C9(H9A,H9B,H9C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.28749(2) 0.32132(2) 0.56916(3) 0.01385(8) Uani 1 1 d . U . . .
Fe2 Fe 0.36882(2) 0.22724(2) 0.58428(3) 0.01380(8) Uani 1 1 d . U . . .
P1 P 0.45426(3) 0.21481(2) 0.43177(6) 0.01949(15) Uani 1 1 d . . . . .
S1 S 0.37137(3) 0.22708(2) 0.93832(6) 0.02822(17) Uani 1 1 d . . . . .
O1 O 0.49353(8) 0.20920(5) 0.36187(16) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.19145(8) 0.29206(4) 0.58493(18) 0.0164(4) Uani 1 1 d . . . . .
N8 N 0.25602(8) 0.35868(5) 0.54183(17) 0.0161(4) Uani 1 1 d . . . . .
N5 N 0.42965(8) 0.24852(5) 0.58397(18) 0.0175(4) Uani 1 1 d . . . . .
N10 N 0.28944(8) 0.33013(5) 0.71398(18) 0.0164(5) Uani 1 1 d . . . . .
N1 N 0.33593(8) 0.26342(5) 0.59268(17) 0.0158(4) Uani 1 1 d . . . . .
N11 N 0.27600(7) 0.38235(5) 0.58347(19) 0.0172(4) Uani 1 1 d . . . . .
N7 N 0.37164(8) 0.22496(5) 0.7291(2) 0.0186(5) Uani 1 1 d . . . . .
N6 N 0.36347(8) 0.23018(5) 0.43446(18) 0.0167(5) Uani 1 1 d . . . . .
N4 N 0.40135(8) 0.18960(4) 0.57251(18) 0.0165(4) Uani 1 1 d . . . . .
N13 N 0.30051(8) 0.35757(5) 0.74090(17) 0.0176(5) Uani 1 1 d . . . . .
N9 N 0.35057(8) 0.33988(5) 0.55336(17) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.22761(9) 0.30275(5) 0.5806(2) 0.0142(5) Uani 1 1 d . . . . .
N12 N 0.35777(8) 0.36517(5) 0.60264(18) 0.0181(5) Uani 1 1 d . . . . .
C4 C 0.37159(9) 0.22602(5) 0.8151(2) 0.0168(5) Uani 1 1 d . . . . .
C8 C 0.46442(9) 0.24311(6) 0.5181(2) 0.0183(5) Uani 1 1 d . . . . .
C1 C 0.31708(9) 0.28497(5) 0.5879(2) 0.0151(5) Uani 1 1 d . . . . .
C3 C 0.28601(10) 0.31230(6) 0.4273(2) 0.0199(6) Uani 1 1 d . . . . .
C12 C 0.28248(10) 0.31533(6) 0.7983(2) 0.0175(5) Uani 1 1 d . U . . .
N3 N 0.28547(10) 0.30729(6) 0.3442(2) 0.0278(6) Uani 1 1 d . . . . .
C14 C 0.43654(11) 0.27018(6) 0.6478(2) 0.0204(6) Uani 1 1 d . . . . .
H14 H 0.413043 0.274003 0.696299 0.024 Uiso 1 1 calc R U . . .
C16 C 0.40014(11) 0.22546(6) 0.3728(2) 0.0211(6) Uani 1 1 d . . . . .
C18 C 0.39771(11) 0.30898(6) 0.4367(2) 0.0236(6) Uani 1 1 d . . . . .
H18A H 0.388366 0.314434 0.368936 0.035 Uiso 1 1 calc R U . . .
H18B H 0.378278 0.293046 0.459300 0.035 Uiso 1 1 calc R U . . .
H18C H 0.430808 0.303284 0.436735 0.035 Uiso 1 1 calc R U . . .
C20 C 0.22130(10) 0.36776(6) 0.4809(2) 0.0177(5) Uani 1 1 d . . . . .
C22 C 0.25428(10) 0.40573(6) 0.5493(2) 0.0193(5) Uani 1 1 d . . . . .
C24 C 0.26846(11) 0.28480(6) 0.8016(2) 0.0241(6) Uani 1 1 d . U . . .
H24A H 0.295739 0.272866 0.786394 0.036 Uiso 1 1 calc R U . . .
H24B H 0.243720 0.281307 0.752272 0.036 Uiso 1 1 calc R U . . .
H24C H 0.256705 0.280161 0.868421 0.036 Uiso 1 1 calc R U . . .
C26 C 0.51209(10) 0.28146(6) 0.5771(2) 0.0241(6) Uani 1 1 d . . . . .
H26 H 0.539726 0.292749 0.574550 0.029 Uiso 1 1 calc R U . . .
C28 C 0.32283(11) 0.23846(7) 0.3915(2) 0.0239(6) Uani 1 1 d . . . . .
H28 H 0.296245 0.241787 0.432701 0.029 Uiso 1 1 calc R U . . .
C30 C 0.38744(10) 0.16700(6) 0.6273(2) 0.0204(6) Uani 1 1 d . . . . .
H30 H 0.362577 0.169426 0.673819 0.024 Uiso 1 1 calc R U . . .
C32 C 0.40799(11) 0.14049(6) 0.6184(2) 0.0243(6) Uani 1 1 d . . . . .
H32 H 0.396770 0.125096 0.657576 0.029 Uiso 1 1 calc R U . . .
C34 C 0.47648(11) 0.28726(7) 0.6463(2) 0.0230(6) Uani 1 1 d . . . . .
H34 H 0.479523 0.302678 0.691597 0.028 Uiso 1 1 calc R U . . .
C36 C 0.21880(10) 0.39736(6) 0.4849(2) 0.0199(6) Uani 1 1 d . . . . .
H36 H 0.197250 0.409285 0.450658 0.024 Uiso 1 1 calc R U . . .
C37 C 0.39112(9) 0.33363(6) 0.5053(2) 0.0200(5) Uani 1 1 d . . . . .
C19 C 0.50584(10) 0.25879(6) 0.5126(2) 0.0226(6) Uani 1 1 d . . . . .
H19 H 0.529422 0.253995 0.465357 0.027 Uiso 1 1 calc R U . . .
C7 C 0.43735(10) 0.18508(6) 0.5072(2) 0.0189(5) Uani 1 1 d . . . . .
C21 C 0.39901(11) 0.22883(8) 0.2708(3) 0.0312(7) Uani 1 1 d . . . . .
H21 H 0.425984 0.225190 0.231054 0.037 Uiso 1 1 calc R U . . .
C11 C 0.28947(10) 0.33344(7) 0.8796(2) 0.0231(6) Uani 1 1 d . . . . .
H11 H 0.287119 0.328526 0.948189 0.028 Uiso 1 1 calc R U . . .
C23 C 0.46019(10) 0.15910(6) 0.4959(2) 0.0226(6) Uani 1 1 d . . . . .
H23 H 0.485642 0.157000 0.450678 0.027 Uiso 1 1 calc R U . . .
C6 C 0.40207(9) 0.37460(6) 0.5859(2) 0.0221(6) Uani 1 1 d . . . . .
C25 C 0.42051(11) 0.40168(8) 0.6269(3) 0.0314(7) Uani 1 1 d . . . . .
H25A H 0.394313 0.414596 0.640724 0.047 Uiso 1 1 calc R U . . .
H25B H 0.441700 0.410459 0.578172 0.047 Uiso 1 1 calc R U . . .
H25C H 0.437705 0.397876 0.688821 0.047 Uiso 1 1 calc R U . . .
C13 C 0.26977(11) 0.43519(6) 0.5762(3) 0.0260(6) Uani 1 1 d . . . . .
H13A H 0.274965 0.436361 0.648357 0.039 Uiso 1 1 calc R U . . .
H13B H 0.245433 0.448820 0.556633 0.039 Uiso 1 1 calc R U . . .
H13C H 0.299047 0.439643 0.541047 0.039 Uiso 1 1 calc R U . . .
B1 B 0.31623(11) 0.37854(7) 0.6597(2) 0.0182(6) Uani 1 1 d . . . . .
H1 H 0.325400 0.397199 0.689561 0.022 Uiso 1 1 calc R U . . .
C27 C 0.31860(11) 0.24226(8) 0.2900(2) 0.0313(7) Uani 1 1 d . . . . .
H27 H 0.289326 0.247978 0.262526 0.038 Uiso 1 1 calc R U . . .
C9 C 0.19084(11) 0.34911(6) 0.4181(2) 0.0228(6) Uani 1 1 d . . . . .
H9A H 0.210396 0.335195 0.382933 0.034 Uiso 1 1 calc R U . . .
H9B H 0.173886 0.360755 0.369290 0.034 Uiso 1 1 calc R U . . .
H9C H 0.168265 0.339148 0.460757 0.034 Uiso 1 1 calc R U . . .
C29 C 0.44443(11) 0.13631(6) 0.5532(3) 0.0268(7) Uani 1 1 d . . . . .
H29 H 0.458739 0.118151 0.547213 0.032 Uiso 1 1 calc R U . . .
C15 C 0.30039(10) 0.35965(6) 0.8414(2) 0.0213(6) Uani 1 1 d . . . . .
C31 C 0.30988(13) 0.38699(7) 0.8961(3) 0.0327(7) Uani 1 1 d . . . . .
H31A H 0.284074 0.400338 0.884038 0.049 Uiso 1 1 calc R U . . .
H31B H 0.339353 0.395267 0.871960 0.049 Uiso 1 1 calc R U . . .
H31C H 0.312392 0.383177 0.967778 0.049 Uiso 1 1 calc R U . . .
C5 C 0.42388(10) 0.35494(6) 0.5238(2) 0.0227(6) Uani 1 1 d . . . . .
H5 H 0.455065 0.355877 0.498841 0.027 Uiso 1 1 calc R U . . .
C33 C 0.35671(13) 0.23781(8) 0.2274(3) 0.0341(8) Uani 1 1 d . . . . .
H33 H 0.354245 0.240745 0.157409 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 2.007(2) . ?
Fe1 N10 1.985(2) . ?
Fe1 N9 2.009(2) . ?
Fe1 C2 1.922(3) . ?
Fe1 C1 1.923(3) . ?
Fe1 C3 1.947(3) . ?
Fe2 N2 1.942(2) 14 ?
Fe2 N5 2.001(2) . ?
Fe2 N1 1.947(2) . ?
Fe2 N7 1.945(3) . ?
Fe2 N6 2.018(2) . ?
Fe2 N4 2.005(2) . ?
P1 O1 1.482(2) . ?
P1 C8 1.788(3) . ?
P1 C16 1.803(3) . ?
P1 C7 1.792(3) . ?
S1 C4 1.652(3) . ?
N2 C2 1.148(3) . ?
N8 N11 1.370(3) . ?
N8 C20 1.352(4) . ?
N5 C8 1.350(4) . ?
N5 C14 1.345(4) . ?
N10 N13 1.377(3) . ?
N10 C12 1.341(4) . ?
N1 C1 1.149(3) . ?
N11 C22 1.343(4) . ?
N11 B1 1.545(4) . ?
N7 C4 1.153(4) . ?
N6 C16 1.350(4) . ?
N6 C28 1.350(4) . ?
N4 C30 1.352(4) . ?
N4 C7 1.364(4) . ?
N13 B1 1.536(4) . ?
N13 C15 1.351(4) . ?
N9 N12 1.376(3) . ?
N9 C37 1.354(4) . ?
N12 C6 1.356(3) . ?
N12 B1 1.542(4) . ?
C8 C19 1.393(4) . ?
C3 N3 1.138(4) . ?
C12 C24 1.492(4) . ?
C12 C11 1.398(4) . ?
C14 H14 0.9500 . ?
C14 C34 1.393(4) . ?
C16 C21 1.376(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C37 1.492(4) . ?
C20 C36 1.396(4) . ?
C20 C9 1.493(4) . ?
C22 C36 1.386(4) . ?
C22 C13 1.498(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C34 1.400(4) . ?
C26 C19 1.385(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C29 1.370(5) . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C37 C5 1.392(4) . ?
C19 H19 0.9500 . ?
C7 C23 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C33 1.403(5) . ?
C11 H11 0.9500 . ?
C11 C15 1.371(4) . ?
C23 H23 0.9500 . ?
C23 C29 1.393(4) . ?
C6 C25 1.484(4) . ?
C6 C5 1.390(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B1 H1 1.0000 . ?
C27 H27 0.9500 . ?
C27 C33 1.387(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 H29 0.9500 . ?
C15 C31 1.505(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C5 H5 0.9500 . ?
C33 H33 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe1 N9 89.96(9) . . ?
N10 Fe1 N8 90.45(10) . . ?
N10 Fe1 N9 89.26(10) . . ?
C2 Fe1 N8 90.96(10) . . ?
C2 Fe1 N10 92.40(11) . . ?
C2 Fe1 N9 178.10(11) . . ?
C2 Fe1 C1 88.50(11) . . ?
C2 Fe1 C3 87.69(12) . . ?
C1 Fe1 N8 176.90(11) . . ?
C1 Fe1 N10 92.62(11) . . ?
C1 Fe1 N9 90.49(10) . . ?
C1 Fe1 C3 86.74(12) . . ?
C3 Fe1 N8 90.19(11) . . ?
C3 Fe1 N10 179.35(12) . . ?
C3 Fe1 N9 90.65(11) . . ?
N2 Fe2 N5 177.84(9) 14 . ?
N2 Fe2 N1 89.06(9) 14 . ?
N2 Fe2 N7 90.36(10) 14 . ?
N2 Fe2 N6 88.27(10) 14 . ?
N2 Fe2 N4 89.75(9) 14 . ?
N5 Fe2 N6 91.66(10) . . ?
N5 Fe2 N4 92.41(9) . . ?
N1 Fe2 N5 88.78(9) . . ?
N1 Fe2 N6 87.76(10) . . ?
N1 Fe2 N4 178.31(10) . . ?
N7 Fe2 N5 89.65(10) . . ?
N7 Fe2 N1 90.60(10) . . ?
N7 Fe2 N6 177.88(10) . . ?
N7 Fe2 N4 90.62(10) . . ?
N4 Fe2 N6 90.99(10) . . ?
O1 P1 C8 114.79(13) . . ?
O1 P1 C16 114.67(14) . . ?
O1 P1 C7 114.85(13) . . ?
C8 P1 C16 102.41(13) . . ?
C8 P1 C7 105.07(13) . . ?
C7 P1 C16 103.58(13) . . ?
C2 N2 Fe2 176.3(2) . 14 ?
N11 N8 Fe1 116.92(16) . . ?
C20 N8 Fe1 135.55(19) . . ?
C20 N8 N11 107.0(2) . . ?
C8 N5 Fe2 122.79(19) . . ?
C14 N5 Fe2 120.30(19) . . ?
C14 N5 C8 116.8(2) . . ?
N13 N10 Fe1 117.27(18) . . ?
C12 N10 Fe1 135.3(2) . . ?
C12 N10 N13 107.5(2) . . ?
C1 N1 Fe2 173.4(2) . . ?
N8 N11 B1 118.9(2) . . ?
C22 N11 N8 109.7(2) . . ?
C22 N11 B1 131.4(2) . . ?
C4 N7 Fe2 173.8(2) . . ?
C16 N6 Fe2 122.6(2) . . ?
C16 N6 C28 116.7(3) . . ?
C28 N6 Fe2 120.6(2) . . ?
C30 N4 Fe2 121.12(19) . . ?
C30 N4 C7 116.5(2) . . ?
C7 N4 Fe2 122.36(18) . . ?
N10 N13 B1 118.9(2) . . ?
C15 N13 N10 109.2(2) . . ?
C15 N13 B1 131.4(2) . . ?
N12 N9 Fe1 117.30(17) . . ?
C37 N9 Fe1 135.91(19) . . ?
C37 N9 N12 106.8(2) . . ?
N2 C2 Fe1 178.0(2) . . ?
N9 N12 B1 118.4(2) . . ?
C6 N12 N9 110.0(2) . . ?
C6 N12 B1 131.5(2) . . ?
N7 C4 S1 179.2(3) . . ?
N5 C8 P1 116.4(2) . . ?
N5 C8 C19 123.7(3) . . ?
C19 C8 P1 119.8(2) . . ?
N1 C1 Fe1 175.4(2) . . ?
N3 C3 Fe1 179.2(3) . . ?
N10 C12 C24 124.4(3) . . ?
N10 C12 C11 108.6(3) . . ?
C11 C12 C24 127.0(3) . . ?
N5 C14 H14 118.4 . . ?
N5 C14 C34 123.2(3) . . ?
C34 C14 H14 118.4 . . ?
N6 C16 P1 116.0(2) . . ?
N6 C16 C21 124.8(3) . . ?
C21 C16 P1 119.2(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C18 H18A 109.5 . . ?
C37 C18 H18B 109.5 . . ?
C37 C18 H18C 109.5 . . ?
N8 C20 C36 109.2(2) . . ?
N8 C20 C9 125.4(3) . . ?
C36 C20 C9 125.4(3) . . ?
N11 C22 C36 108.4(2) . . ?
N11 C22 C13 122.7(3) . . ?
C36 C22 C13 128.8(3) . . ?
C12 C24 H24A 109.5 . . ?
C12 C24 H24B 109.5 . . ?
C12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C34 C26 H26 121.0 . . ?
C19 C26 H26 121.0 . . ?
C19 C26 C34 118.0(3) . . ?
N6 C28 H28 118.9 . . ?
N6 C28 C27 122.3(3) . . ?
C27 C28 H28 118.9 . . ?
N4 C30 H30 118.7 . . ?
N4 C30 C32 122.6(3) . . ?
C32 C30 H30 118.7 . . ?
C30 C32 H32 119.8 . . ?
C29 C32 C30 120.3(3) . . ?
C29 C32 H32 119.8 . . ?
C14 C34 C26 119.2(3) . . ?
C14 C34 H34 120.4 . . ?
C26 C34 H34 120.4 . . ?
C20 C36 H36 127.1 . . ?
C22 C36 C20 105.7(2) . . ?
C22 C36 H36 127.1 . . ?
N9 C37 C18 124.7(3) . . ?
N9 C37 C5 109.3(3) . . ?
C5 C37 C18 125.8(3) . . ?
C8 C19 H19 120.5 . . ?
C26 C19 C8 118.9(3) . . ?
C26 C19 H19 120.5 . . ?
N4 C7 P1 116.23(19) . . ?
N4 C7 C23 123.9(3) . . ?
C23 C7 P1 119.9(2) . . ?
C16 C21 H21 121.1 . . ?
C16 C21 C33 117.8(3) . . ?
C33 C21 H21 121.1 . . ?
C12 C11 H11 126.6 . . ?
C15 C11 C12 106.9(3) . . ?
C15 C11 H11 126.6 . . ?
C7 C23 H23 121.1 . . ?
C7 C23 C29 117.7(3) . . ?
C29 C23 H23 121.1 . . ?
N12 C6 C25 123.3(3) . . ?
N12 C6 C5 107.3(3) . . ?
C5 C6 C25 129.4(3) . . ?
C6 C25 H25A 109.5 . . ?
C6 C25 H25B 109.5 . . ?
C6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C13 H13A 109.5 . . ?
C22 C13 H13B 109.5 . . ?
C22 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N11 B1 H1 110.9 . . ?
N13 B1 N11 109.1(2) . . ?
N13 B1 N12 108.2(2) . . ?
N13 B1 H1 110.9 . . ?
N12 B1 N11 106.8(2) . . ?
N12 B1 H1 110.9 . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C33 120.6(3) . . ?
C33 C27 H27 119.7 . . ?
C20 C9 H9A 109.5 . . ?
C20 C9 H9B 109.5 . . ?
C20 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C32 C29 C23 119.0(3) . . ?
C32 C29 H29 120.5 . . ?
C23 C29 H29 120.5 . . ?
N13 C15 C11 107.9(3) . . ?
N13 C15 C31 123.1(3) . . ?
C11 C15 C31 129.0(3) . . ?
C15 C31 H31A 109.5 . . ?
C15 C31 H31B 109.5 . . ?
C15 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C5 C6 106.7(2) . . ?
C37 C5 H5 126.7 . . ?
C6 C5 H5 126.7 . . ?
C21 C33 H33 121.1 . . ?
C27 C33 C21 117.8(3) . . ?
C27 C33 H33 121.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 N11 C22 173.04(18) . . . . ?
Fe1 N8 N11 B1 -8.7(3) . . . . ?
Fe1 N8 C20 C36 -172.0(2) . . . . ?
Fe1 N8 C20 C9 7.3(4) . . . . ?
Fe1 N10 N13 B1 -7.2(3) . . . . ?
Fe1 N10 N13 C15 -179.75(18) . . . . ?
Fe1 N10 C12 C24 -2.0(4) . . . . ?
Fe1 N10 C12 C11 179.3(2) . . . . ?
Fe1 N9 N12 C6 178.91(18) . . . . ?
Fe1 N9 N12 B1 -4.4(3) . . . . ?
Fe1 N9 C37 C18 5.9(4) . . . . ?
Fe1 N9 C37 C5 -178.9(2) . . . . ?
Fe2 N5 C8 P1 -1.8(3) . . . . ?
Fe2 N5 C8 C19 175.9(2) . . . . ?
Fe2 N5 C14 C34 -174.8(2) . . . . ?
Fe2 N6 C16 P1 2.5(3) . . . . ?
Fe2 N6 C16 C21 -176.0(3) . . . . ?
Fe2 N6 C28 C27 176.3(3) . . . . ?
Fe2 N4 C30 C32 177.6(2) . . . . ?
Fe2 N4 C7 P1 0.0(3) . . . . ?
Fe2 N4 C7 C23 -178.9(2) . . . . ?
P1 C8 C19 C26 177.0(2) . . . . ?
P1 C16 C21 C33 -178.5(3) . . . . ?
P1 C7 C23 C29 -177.3(2) . . . . ?
O1 P1 C8 N5 -179.0(2) . . . . ?
O1 P1 C8 C19 3.1(3) . . . . ?
O1 P1 C16 N6 178.8(2) . . . . ?
O1 P1 C16 C21 -2.7(3) . . . . ?
O1 P1 C7 N4 179.8(2) . . . . ?
O1 P1 C7 C23 -1.2(3) . . . . ?
N8 N11 C22 C36 0.8(3) . . . . ?
N8 N11 C22 C13 -176.3(3) . . . . ?
N8 N11 B1 N13 -51.7(3) . . . . ?
N8 N11 B1 N12 65.0(3) . . . . ?
N8 C20 C36 C22 1.3(3) . . . . ?
N5 C8 C19 C26 -0.7(4) . . . . ?
N5 C14 C34 C26 -1.7(4) . . . . ?
N10 N13 B1 N11 61.7(3) . . . . ?
N10 N13 B1 N12 -54.1(3) . . . . ?
N10 N13 C15 C11 0.3(3) . . . . ?
N10 N13 C15 C31 -178.4(3) . . . . ?
N10 C12 C11 C15 0.6(3) . . . . ?
N11 N8 C20 C36 -0.8(3) . . . . ?
N11 N8 C20 C9 178.4(3) . . . . ?
N11 C22 C36 C20 -1.3(3) . . . . ?
N6 C16 C21 C33 0.0(6) . . . . ?
N6 C28 C27 C33 -0.4(6) . . . . ?
N4 C30 C32 C29 1.0(5) . . . . ?
N4 C7 C23 C29 1.6(5) . . . . ?
N13 N10 C12 C24 178.2(3) . . . . ?
N13 N10 C12 C11 -0.4(3) . . . . ?
N9 N12 C6 C25 178.7(3) . . . . ?
N9 N12 C6 C5 0.3(3) . . . . ?
N9 N12 B1 N11 -56.5(3) . . . . ?
N9 N12 B1 N13 60.8(3) . . . . ?
N9 C37 C5 C6 0.4(3) . . . . ?
N12 N9 C37 C18 -175.4(3) . . . . ?
N12 N9 C37 C5 -0.2(3) . . . . ?
N12 C6 C5 C37 -0.4(3) . . . . ?
C8 P1 C16 N6 -56.2(2) . . . . ?
C8 P1 C16 C21 122.3(3) . . . . ?
C8 P1 C7 N4 52.7(2) . . . . ?
C8 P1 C7 C23 -128.3(2) . . . . ?
C8 N5 C14 C34 2.1(4) . . . . ?
C12 N10 N13 B1 172.6(2) . . . . ?
C12 N10 N13 C15 0.0(3) . . . . ?
C12 C11 C15 N13 -0.6(3) . . . . ?
C12 C11 C15 C31 178.1(3) . . . . ?
C14 N5 C8 P1 -178.6(2) . . . . ?
C14 N5 C8 C19 -0.8(4) . . . . ?
C16 P1 C8 N5 56.1(2) . . . . ?
C16 P1 C8 C19 -121.8(2) . . . . ?
C16 P1 C7 N4 -54.3(2) . . . . ?
C16 P1 C7 C23 124.6(2) . . . . ?
C16 N6 C28 C27 -0.6(5) . . . . ?
C16 C21 C33 C27 -1.0(5) . . . . ?
C18 C37 C5 C6 175.5(3) . . . . ?
C20 N8 N11 C22 0.0(3) . . . . ?
C20 N8 N11 B1 178.3(2) . . . . ?
C22 N11 B1 N13 126.1(3) . . . . ?
C22 N11 B1 N12 -117.2(3) . . . . ?
C24 C12 C11 C15 -178.0(3) . . . . ?
C28 N6 C16 P1 179.3(2) . . . . ?
C28 N6 C16 C21 0.9(5) . . . . ?
C28 C27 C33 C21 1.3(6) . . . . ?
C30 N4 C7 P1 177.9(2) . . . . ?
C30 N4 C7 C23 -1.0(4) . . . . ?
C30 C32 C29 C23 -0.4(5) . . . . ?
C34 C26 C19 C8 1.0(4) . . . . ?
C37 N9 N12 C6 -0.1(3) . . . . ?
C37 N9 N12 B1 176.6(2) . . . . ?
C19 C26 C34 C14 0.1(4) . . . . ?
C7 P1 C8 N5 -51.9(2) . . . . ?
C7 P1 C8 C19 130.3(2) . . . . ?
C7 P1 C16 N6 52.8(3) . . . . ?
C7 P1 C16 C21 -128.6(3) . . . . ?
C7 N4 C30 C32 -0.4(4) . . . . ?
C7 C23 C29 C32 -0.8(5) . . . . ?
C6 N12 B1 N11 119.3(3) . . . . ?
C6 N12 B1 N13 -123.4(3) . . . . ?
C25 C6 C5 C37 -178.6(3) . . . . ?
C13 C22 C36 C20 175.6(3) . . . . ?
B1 N11 C22 C36 -177.1(3) . . . . ?
B1 N11 C22 C13 5.7(5) . . . . ?
B1 N13 C15 C11 -171.0(3) . . . . ?
B1 N13 C15 C31 10.3(5) . . . . ?
B1 N12 C6 C25 2.6(5) . . . . ?
B1 N12 C6 C5 -175.8(3) . . . . ?
C9 C20 C36 C22 -177.9(3) . . . . ?
C15 N13 B1 N11 -127.6(3) . . . . ?
C15 N13 B1 N12 116.6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.080 -0.247 0.914 4637.8 764.8 '16 CH10O4'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93423
2 0.06577

