####################################################################### 
# 
# 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_psm3
_audit_block_doi                 10.5517/cc102mnc
_database_code_depnum_ccdc_archive 'CCDC 926052'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201304642 2013
_audit_update_record             
;
2013-02-21 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H80 Mn N2'
_chemical_formula_weight         812.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_cell_length_a                   10.5432(3)
_cell_length_b                   10.5666(3)
_cell_length_c                   12.0659(4)
_cell_angle_alpha                73.5122(14)
_cell_angle_beta                 69.6414(14)
_cell_angle_gamma                74.8798(13)
_cell_volume                     1188.61(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      69.92

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#
_computing_data_collection       'APEX2 v2009.11-0'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'enCIFer 1.4, CCDC, 2011'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    ?

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#
_exptl_crystal_description       ?
_exptl_crystal_colour            'alizarin crimson'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             443
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    2.512
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6903
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;

_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_device_type  'Bruker SMART 6000 Diffractometer'
_diffrn_detector_area_resol_mean 5.6020
_diffrn_reflns_number            28620
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.000
_diffrn_reflns_theta_max         72.124
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_orient_matrix_UB_11      -8.4217682e-02
_diffrn_orient_matrix_UB_12      -3.2799959e-02
_diffrn_orient_matrix_UB_13      7.9665715e-03
_diffrn_orient_matrix_UB_21      -4.2270452e-02
_diffrn_orient_matrix_UB_22      9.3402736e-02
_diffrn_orient_matrix_UB_23      -3.2660700e-02
_diffrn_orient_matrix_UB_31      4.1227724e-02
_diffrn_orient_matrix_UB_32      -1.6364623e-02
_diffrn_orient_matrix_UB_33      -8.4002897e-02
_reflns_number_total             4557
_reflns_number_gt                4555
_reflns_threshold_expression     'I > 2σ(I)'

_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.
;

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#
_refine_special_details          
;
?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0615P)²+0.2323P]
where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4557
_refine_ls_number_parameters     373
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Mn1_1 Mn 0.5000 0.0000 1.0000 0.02079(11) Uani 1 2 d S . P . .
N1_1 N 0.38290(11) 0.12804(10) 0.80576(9) 0.0177(2) Uani 1 1 d . . . . .
C1A_1 C 0.5131(2) 0.0253(2) 0.8177(2) 0.0170(6) Uani 0.522(4) 1 d . . P A 1
H1A_1 H 0.5974 0.0620 0.7634 0.020 Uiso 0.522(4) 1 calc R U P A 1
C2A_1 C 0.49278(15) -0.08610(13) 0.77042(12) 0.0249(3) Uani 0.522(4) 1 d . . P
A 1
C3A_1 C 0.4191(10) -0.0045(8) 0.6709(7) 0.059(2) Uani 0.522(4) 1 d . U P A 1
H3AA_1 H 0.4880 0.0051 0.5900 0.070 Uiso 0.522(4) 1 calc R U P A 1
H3AB_1 H 0.3511 -0.0539 0.6711 0.070 Uiso 0.522(4) 1 calc R U P A 1
C5A_1 C 0.4026(3) -0.1770(3) 0.8627(3) 0.0283(7) Uani 0.522(4) 1 d . . P A 1
H5AA_1 H 0.3847 -0.2375 0.8238 0.042 Uiso 0.522(4) 1 calc R U P A 1
H5AB_1 H 0.3155 -0.1238 0.9015 0.042 Uiso 0.522(4) 1 calc R U P A 1
H5AC_1 H 0.4482 -0.2298 0.9239 0.042 Uiso 0.522(4) 1 calc R U P A 1
C6A_1 C 0.6421(3) -0.1781(3) 0.7263(3) 0.0288(7) Uani 0.522(4) 1 d . . P A 1
H6AA_1 H 0.6346 -0.2435 0.6863 0.043 Uiso 0.522(4) 1 calc R U P A 1
H6AB_1 H 0.6748 -0.2256 0.7965 0.043 Uiso 0.522(4) 1 calc R U P A 1
H6AC_1 H 0.7072 -0.1210 0.6694 0.043 Uiso 0.522(4) 1 calc R U P A 1
C1B_1 C 0.4038(3) -0.0051(2) 0.8746(2) 0.0176(6) Uani 0.478(4) 1 d . . P A 2
H1B_1 H 0.3138 -0.0361 0.9178 0.021 Uiso 0.478(4) 1 calc R U P A 2
C2B_1 C 0.49278(15) -0.08610(13) 0.77042(12) 0.0249(3) Uani 0.478(4) 1 d . . P
A 2
C3B_1 C 0.4526(5) -0.0039(9) 0.6587(7) 0.0200(12) Uani 0.478(4) 1 d . U P A 2
H3BA_1 H 0.4067 -0.0554 0.6320 0.024 Uiso 0.478(4) 1 calc R U P A 2
H3BB_1 H 0.5351 0.0198 0.5919 0.024 Uiso 0.478(4) 1 calc R U P A 2
C5B_1 C 0.4560(4) -0.2261(3) 0.8100(3) 0.0296(7) Uani 0.478(4) 1 d . . P A 2
H5BA_1 H 0.3562 -0.2181 0.8299 0.044 Uiso 0.478(4) 1 calc R U P A 2
H5BB_1 H 0.4857 -0.2756 0.8814 0.044 Uiso 0.478(4) 1 calc R U P A 2
H5BC_1 H 0.5024 -0.2743 0.7440 0.044 Uiso 0.478(4) 1 calc R U P A 2
C6B_1 C 0.6372(4) -0.0883(4) 0.7370(5) 0.0579(14) Uani 0.478(4) 1 d . . P A 2
H6B1_1 H 0.6756 -0.1538 0.7982 0.087 Uiso 0.478(4) 1 calc R U P A 2
H6B2_1 H 0.6530 0.0009 0.7315 0.087 Uiso 0.478(4) 1 calc R U P A 2
H6B3_1 H 0.6819 -0.1136 0.6584 0.087 Uiso 0.478(4) 1 calc R U P A 2
C4_1 C 0.34940(15) 0.12913(14) 0.69515(12) 0.0242(3) Uani 1 1 d . . . . .
C7_1 C 0.3897(2) 0.24735(16) 0.59186(14) 0.0371(4) Uani 1 1 d . . . . .
H7A_1 H 0.3676 0.2415 0.5212 0.056 Uiso 1 1 calc R U . . .
H7B_1 H 0.4887 0.2452 0.5708 0.056 Uiso 1 1 calc R U . . .
H7C_1 H 0.3388 0.3314 0.6170 0.056 Uiso 1 1 calc R U . . .
C8_1 C 0.20022(19) 0.1242(2) 0.71881(17) 0.0512(5) Uani 1 1 d . . . . .
H8A_1 H 0.1750 0.0464 0.7835 0.077 Uiso 1 1 calc R U . . .
H8B_1 H 0.1865 0.1164 0.6449 0.077 Uiso 1 1 calc R U . . .
H8C_1 H 0.1424 0.2065 0.7434 0.077 Uiso 1 1 calc R U . . .
C9_1 C 0.34349(13) 0.23972(12) 0.86300(11) 0.0193(3) Uani 1 1 d . . . . .
C10_1 C 0.43463(14) 0.33081(12) 0.83301(12) 0.0214(3) Uani 1 1 d . . . . .
C11_1 C 0.39725(16) 0.43455(13) 0.89501(13) 0.0279(3) Uani 1 1 d . . . . .
H11_1 H 0.4589 0.4944 0.8758 0.034 Uiso 1 1 calc R U . . .
C12_1 C 0.27260(17) 0.45225(14) 0.98381(14) 0.0316(3) Uani 1 1 d . . . . .
H12_1 H 0.2480 0.5248 1.0235 0.038 Uiso 1 1 calc R U . . .
C13_1 C 0.18432(15) 0.36341(14) 1.01416(13) 0.0300(3) Uani 1 1 d . . . . .
H13_1 H 0.0990 0.3755 1.0754 0.036 Uiso 1 1 calc R U . . .
C14_1 C 0.21751(14) 0.25636(13) 0.95709(12) 0.0239(3) Uani 1 1 d . . . . .
C15_1 C 0.57496(14) 0.31907(13) 0.73800(12) 0.0246(3) Uani 1 1 d . . . . .
H15_1 H 0.5841 0.2445 0.6984 0.030 Uiso 1 1 calc R U . . .
C16_1 C 0.59075(17) 0.44765(15) 0.63954(13) 0.0321(3) Uani 1 1 d . . . . .
H16A_1 H 0.6776 0.4324 0.5757 0.048 Uiso 1 1 calc R U . . .
H16B_1 H 0.5908 0.5204 0.6749 0.048 Uiso 1 1 calc R U . . .
H16C_1 H 0.5139 0.4723 0.6050 0.048 Uiso 1 1 calc R U . . .
C17_1 C 0.69097(15) 0.28361(15) 0.79679(15) 0.0324(3) Uani 1 1 d . . . . .
H17A_1 H 0.7801 0.2717 0.7348 0.049 Uiso 1 1 calc R U . . .
H17B_1 H 0.6817 0.2002 0.8583 0.049 Uiso 1 1 calc R U . . .
H17C_1 H 0.6853 0.3563 0.8348 0.049 Uiso 1 1 calc R U . . .
C18_1 C 0.11933(15) 0.15721(16) 1.00362(14) 0.0321(3) Uani 1 1 d . . . . .
H18_1 H 0.1554 0.0889 0.9521 0.038 Uiso 1 1 calc R U . . .
C19_1 C -0.02585(18) 0.2246(2) 0.99682(18) 0.0511(5) Uani 1 1 d . . . . .
H19A_1 H -0.0211 0.2770 0.9146 0.077 Uiso 1 1 calc R U . . .
H19B_1 H -0.0675 0.2842 1.0542 0.077 Uiso 1 1 calc R U . . .
H19C_1 H -0.0819 0.1558 1.0172 0.077 Uiso 1 1 calc R U . . .
C20_1 C 0.11231(17) 0.08378(17) 1.13491(15) 0.0383(4) Uani 1 1 d . . . . .
H20A_1 H 0.0541 0.0157 1.1611 0.057 Uiso 1 1 calc R U . . .
H20B_1 H 0.0733 0.1485 1.1877 0.057 Uiso 1 1 calc R U . . .
H20C_1 H 0.2051 0.0404 1.1396 0.057 Uiso 1 1 calc R U . . .
C1T_2 C 0.0312(3) 0.6217(3) 0.6329(3) 0.0268(6) Uani 0.803(5) 1 d D U P B 1
C2T_2 C 0.0163(4) 0.7324(3) 0.5421(3) 0.0296(7) Uani 0.803(5) 1 d D U P B 1
H2T_2 H -0.0524 0.7426 0.5044 0.035 Uiso 0.803(5) 1 calc R U P B 1
C3T_2 C 0.0981(3) 0.8300(3) 0.5035(3) 0.0383(7) Uani 0.803(5) 1 d D U P B 1
H3T_2 H 0.0855 0.9054 0.4405 0.046 Uiso 0.803(5) 1 calc R U P B 1
C4T_2 C 0.1986(3) 0.8153(3) 0.5585(3) 0.0425(8) Uani 0.803(5) 1 d D U P B 1
H4T_2 H 0.2548 0.8814 0.5340 0.051 Uiso 0.803(5) 1 calc R U P B 1
C5T_2 C 0.2166(2) 0.7032(4) 0.6498(3) 0.0388(8) Uani 0.803(5) 1 d D U P B 1
H5T_2 H 0.2858 0.6921 0.6871 0.047 Uiso 0.803(5) 1 calc R U P B 1
C6T_2 C 0.1330(3) 0.6076(3) 0.6864(2) 0.0307(8) Uani 0.803(5) 1 d D U P B 1
H6T_2 H 0.1456 0.5315 0.7488 0.037 Uiso 0.803(5) 1 calc R U P B 1
C7T_2 C -0.0604(3) 0.5199(3) 0.6726(3) 0.0517(8) Uani 0.803(5) 1 d . U P B 1
H7T1_2 H -0.0069 0.4298 0.6909 0.078 Uiso 0.803(5) 1 calc R U P B 1
H7T2_2 H -0.0987 0.5258 0.6077 0.078 Uiso 0.803(5) 1 calc R U P B 1
H7T3_2 H -0.1354 0.5375 0.7451 0.078 Uiso 0.803(5) 1 calc R U P B 1
C1T'_2 C 0.0945(13) 0.5807(14) 0.6907(13) 0.034(2) Uani 0.197(5) 1 d D U P B 3
H1T'_2 H 0.0809 0.4969 0.7447 0.040 Uiso 0.197(5) 1 calc R U P B 3
C2T'_2 C 0.1939(14) 0.6396(12) 0.6800(9) 0.035(3) Uani 0.197(5) 1 d D U P B 3
H2T'_2 H 0.2530 0.5943 0.7287 0.043 Uiso 0.197(5) 1 calc R U P B 3
C3T'_2 C 0.2221(10) 0.7623(13) 0.6044(10) 0.032(3) Uani 0.197(5) 1 d D U P B 3
H3T'_2 H 0.2955 0.7998 0.6029 0.039 Uiso 0.197(5) 1 calc R U P B 3
C4T'_2 C 0.1371(11) 0.8271(10) 0.5311(10) 0.028(2) Uani 0.197(5) 1 d D U P B 3
H4T'_2 H 0.1539 0.9095 0.4760 0.033 Uiso 0.197(5) 1 calc R U P B 3
C5T'_2 C 0.0275(14) 0.7715(12) 0.5384(15) 0.025(3) Uani 0.197(5) 1 d D U P B 3
H5T'_2 H -0.0329 0.8160 0.4908 0.030 Uiso 0.197(5) 1 calc R U P B 3
C6T'_2 C 0.0094(18) 0.6484(13) 0.6180(16) 0.0270(9) Uani 0.197(5) 1 d D U P B 3
C7T'_2 C -0.1120(13) 0.5833(13) 0.6344(12) 0.0524(14) Uani 0.197(5) 1 d . U P B
3
H7T4_2 H -0.0847 0.4854 0.6523 0.079 Uiso 0.197(5) 1 calc R U P B 3
H7T5_2 H -0.1391 0.6121 0.5598 0.079 Uiso 0.197(5) 1 calc R U P B 3
H7T6_2 H -0.1899 0.6109 0.7014 0.079 Uiso 0.197(5) 1 calc R U P B 3


_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
Mn1_1 C1A_1 2.099(2) . ?
Mn1_1 C1A_1 2.099(2) 2_657 ?
Mn1_1 C1B_1 2.113(2) . ?
Mn1_1 C1B_1 2.113(2) 2_657 ?
N1_1 C1B_1 1.421(3) . ?
N1_1 C9_1 1.4315(16) . ?
N1_1 C4_1 1.4910(16) . ?
N1_1 C1A_1 1.535(2) . ?
C1A_1 C2A_1 1.534(2) . ?
C2A_1 C5A_1 1.483(3) . ?
C2A_1 C3A_1 1.581(8) . ?
C2A_1 C6A_1 1.618(3) . ?
C3A_1 C4_1 1.471(8) . ?
C3B_1 C4_1 1.604(8) . ?
C4_1 C8_1 1.510(2) . ?
C4_1 C7_1 1.5229(19) . ?
C9_1 C10_1 1.4225(18) . ?
C9_1 C14_1 1.4234(19) . ?
C10_1 C11_1 1.3970(19) . ?
C10_1 C15_1 1.5242(18) . ?
C11_1 C12_1 1.384(2) . ?
C12_1 C13_1 1.380(2) . ?
C13_1 C14_1 1.394(2) . ?
C14_1 C18_1 1.5205(19) . ?
C15_1 C16_1 1.5328(19) . ?
C15_1 C17_1 1.534(2) . ?
C18_1 C19_1 1.531(2) . ?
C18_1 C20_1 1.539(2) . ?
C1T_2 C2T_2 1.375(4) . ?
C1T_2 C6T_2 1.3907(18) . ?
C1T_2 C7T_2 1.498(4) . ?
C2T_2 C3T_2 1.3916(18) . ?
C3T_2 C4T_2 1.3910(19) . ?
C4T_2 C5T_2 1.3929(19) . ?
C5T_2 C6T_2 1.3900(18) . ?
C1T'_2 C2T'_2 1.305(16) . ?
C1T'_2 C6T'_2 1.394(2) . ?
C2T'_2 C3T'_2 1.394(2) . ?
C3T'_2 C4T'_2 1.394(2) . ?
C4T'_2 C5T'_2 1.394(2) . ?
C5T'_2 C6T'_2 1.394(2) . ?
C6T'_2 C7T'_2 1.535(19) . ?

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
C1A_1 Mn1_1 C1A_1 179.999(19) . 2_657 ?
C1B_1 Mn1_1 C1B_1 180.00(7) . 2_657 ?
C1B_1 N1_1 C9_1 120.19(13) . . ?
C1B_1 N1_1 C4_1 110.45(13) . . ?
C9_1 N1_1 C4_1 124.47(10) . . ?
C9_1 N1_1 C1A_1 119.08(12) . . ?
C4_1 N1_1 C1A_1 111.22(12) . . ?
C2A_1 C1A_1 N1_1 99.43(14) . . ?
C2A_1 C1A_1 Mn1_1 121.48(14) . . ?
N1_1 C1A_1 Mn1_1 102.83(12) . . ?
C5A_1 C2A_1 C1A_1 114.22(18) . . ?
C5A_1 C2A_1 C3A_1 108.7(4) . . ?
C1A_1 C2A_1 C3A_1 102.7(3) . . ?
C5A_1 C2A_1 C6A_1 106.57(18) . . ?
C1A_1 C2A_1 C6A_1 107.44(16) . . ?
C3A_1 C2A_1 C6A_1 117.5(4) . . ?
C4_1 C3A_1 C2A_1 110.2(5) . . ?
N1_1 C1B_1 Mn1_1 106.49(14) . . ?
C3A_1 C4_1 N1_1 102.5(3) . . ?
C3A_1 C4_1 C8_1 102.3(4) . . ?
N1_1 C4_1 C8_1 113.29(12) . . ?
C3A_1 C4_1 C7_1 115.7(4) . . ?
N1_1 C4_1 C7_1 113.14(11) . . ?
C8_1 C4_1 C7_1 109.41(14) . . ?
N1_1 C4_1 C3B_1 99.6(3) . . ?
C8_1 C4_1 C3B_1 113.3(2) . . ?
C7_1 C4_1 C3B_1 107.7(3) . . ?
C10_1 C9_1 C14_1 118.58(12) . . ?
C10_1 C9_1 N1_1 120.34(11) . . ?
C14_1 C9_1 N1_1 120.92(11) . . ?
C11_1 C10_1 C9_1 119.31(12) . . ?
C11_1 C10_1 C15_1 117.45(12) . . ?
C9_1 C10_1 C15_1 123.21(11) . . ?
C12_1 C11_1 C10_1 121.61(13) . . ?
C13_1 C12_1 C11_1 119.34(13) . . ?
C12_1 C13_1 C14_1 121.53(13) . . ?
C13_1 C14_1 C9_1 119.58(12) . . ?
C13_1 C14_1 C18_1 117.74(13) . . ?
C9_1 C14_1 C18_1 122.59(12) . . ?
C10_1 C15_1 C16_1 112.14(11) . . ?
C10_1 C15_1 C17_1 110.87(11) . . ?
C16_1 C15_1 C17_1 109.78(11) . . ?
C14_1 C18_1 C19_1 112.40(14) . . ?
C14_1 C18_1 C20_1 110.76(13) . . ?
C19_1 C18_1 C20_1 109.25(13) . . ?
C2T_2 C1T_2 C6T_2 118.1(3) . . ?
C2T_2 C1T_2 C7T_2 120.5(3) . . ?
C6T_2 C1T_2 C7T_2 121.4(3) . . ?
C3T_2 C2T_2 C1T_2 122.3(3) . . ?
C4T_2 C3T_2 C2T_2 119.0(3) . . ?
C3T_2 C4T_2 C5T_2 119.7(3) . . ?
C6T_2 C5T_2 C4T_2 119.9(2) . . ?
C5T_2 C6T_2 C1T_2 121.0(3) . . ?
C2T'_2 C1T'_2 C6T'_2 115.8(16) . . ?
C3T'_2 C2T'_2 C1T'_2 126.6(14) . . ?
C2T'_2 C3T'_2 C4T'_2 116.5(10) . . ?
C5T'_2 C4T'_2 C3T'_2 120.3(10) . . ?
C4T'_2 C5T'_2 C6T'_2 117.8(14) . . ?
C5T'_2 C6T'_2 C1T'_2 122.9(16) . . ?
C5T'_2 C6T'_2 C7T'_2 120.8(12) . . ?
C1T'_2 C6T'_2 C7T'_2 116.2(12) . . ?

_refine_diff_density_max         0.653
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_psm8_2
_audit_block_doi                 10.5517/cc102fgz
_database_code_depnum_ccdc_archive 'CCDC 925860'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/cphc.201402600 2014
2 10.1002/anie.201304642 2013
_audit_update_record             
;
2013-02-20 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H78 Mn N2'
_chemical_formula_weight         810.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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'
N N 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3037 0.5723 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_cell_length_a                   10.484(3)
_cell_length_b                   10.503(6)
_cell_length_c                   11.954(3)
_cell_angle_alpha                69.74(3)
_cell_angle_beta                 73.71(4)
_cell_angle_gamma                75.03(2)
_cell_volume                     1166.0(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21905
_cell_measurement_theta_min      1.620
_cell_measurement_theta_max      21.8

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'enCIFer 1.4, CCDC, 2011'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    ?

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#
_exptl_crystal_description       cube
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             441
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.041
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.030


#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_T_max  0.7429
_exptl_absorpt_process_details   
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;

_exptl_special_details           
;
The specimen was measured at the Petra III synchrotron, beamline P11.
;

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   'monochromated X-rays beamline P11@PetraIII'
_diffrn_measurement_method       'φ scans'
_diffrn_measurement_device_type  'Diffractometer at Petra III P11'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22225
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         26.277
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             6505
_reflns_number_gt                6471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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.
;


#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#
_refine_special_details          
;
Distances in the disordered toluene were restrained.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0727P)²+0.2979P]
where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.46(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6505
_refine_ls_number_parameters     362
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 0.5000 0.0000 0.0000 0.03679(13) Uani 1 2 d S . P . .
N1 N 0.36777(9) 0.12113(10) 0.19599(8) 0.02106(18) Uani 1 1 d . . . . .
C1 C 0.48405(13) 0.0452(2) 0.15034(15) 0.0515(5) Uani 1 1 d . . . . .
C2 C 0.57985(11) 0.01041(12) 0.23434(10) 0.0251(2) Uani 1 1 d . U . . .
C4 C 0.36634(12) 0.15266(14) 0.30794(10) 0.0290(2) Uani 1 1 d . U . . .
C6 C 0.24934(16) 0.1110(2) 0.40961(13) 0.0465(4) Uani 1 1 d . . . . .
H6A H 0.1646 0.1603 0.3835 0.070 Uiso 1 1 calc R U . . .
H6B H 0.2536 0.1340 0.4811 0.070 Uiso 1 1 calc R U . . .
H6C H 0.2533 0.0114 0.4308 0.070 Uiso 1 1 calc R U . . .
C9 C 0.25756(10) 0.16130(11) 0.13639(9) 0.0232(2) Uani 1 1 d . . . . .
C10 C 0.16768(10) 0.06997(13) 0.16463(10) 0.0257(2) Uani 1 1 d . . . . .
C11 C 0.06306(11) 0.10930(16) 0.10253(11) 0.0341(3) Uani 1 1 d . . . . .
H11 H 0.0022 0.0482 0.1209 0.041 Uiso 1 1 calc R U . . .
C12 C 0.04595(12) 0.23465(17) 0.01520(12) 0.0386(3) Uani 1 1 d . . . . .
H12 H -0.0277 0.2609 -0.0245 0.046 Uiso 1 1 calc R U . . .
C13 C 0.13591(13) 0.32196(15) -0.01457(11) 0.0364(3) Uani 1 1 d . . . . .
H13 H 0.1240 0.4081 -0.0756 0.044 Uiso 1 1 calc R U . . .
C14 C 0.24378(12) 0.28684(12) 0.04276(10) 0.0279(2) Uani 1 1 d . . . . .
C15 C 0.34715(14) 0.38023(13) -0.00344(12) 0.0339(3) Uani 1 1 d . . . . .
H15 H 0.4158 0.3412 0.0489 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2855(2) 0.52645(16) 0.00250(18) 0.0538(4) Uani 1 1 d . . . . .
H16A H 0.3575 0.5803 -0.0208 0.081 Uiso 1 1 calc R U . . .
H16B H 0.2359 0.5236 0.0858 0.081 Uiso 1 1 calc R U . . .
H16C H 0.2236 0.5696 -0.0537 0.081 Uiso 1 1 calc R U . . .
C17 C 0.41980(16) 0.38499(15) -0.13450(13) 0.0384(3) Uani 1 1 d . . . . .
H17A H 0.3546 0.4249 -0.1879 0.058 Uiso 1 1 calc R U . . .
H17B H 0.4616 0.2912 -0.1383 0.058 Uiso 1 1 calc R U . . .
H17C H 0.4898 0.4419 -0.1614 0.058 Uiso 1 1 calc R U . . .
C18 C 0.18266(11) -0.07159(13) 0.25601(10) 0.0276(2) Uani 1 1 d . . . . .
H18 H 0.2591 -0.0817 0.2948 0.033 Uiso 1 1 calc R U . . .
C19 C 0.05590(13) -0.09130(17) 0.35672(12) 0.0369(3) Uani 1 1 d . . . . .
H19A H 0.0318 -0.0164 0.3942 0.055 Uiso 1 1 calc R U . . .
H19B H 0.0732 -0.1799 0.4188 0.055 Uiso 1 1 calc R U . . .
H19C H -0.0187 -0.0902 0.3218 0.055 Uiso 1 1 calc R U . . .
C20 C 0.21703(13) -0.18401(15) 0.19336(13) 0.0353(3) Uani 1 1 d . . . . .
H20A H 0.1413 -0.1791 0.1582 0.053 Uiso 1 1 calc R U . . .
H20B H 0.2337 -0.2746 0.2532 0.053 Uiso 1 1 calc R U . . .
H20C H 0.2981 -0.1706 0.1284 0.053 Uiso 1 1 calc R U . . .
C2A C 0.6517(4) -0.1466(2) 0.2664(2) 0.0551(8) Uani 0.674(4) 1 d . . P A 1
H2AA H 0.7055 -0.1678 0.1915 0.083 Uiso 0.674(4) 1 calc R U P A 1
H2AB H 0.5831 -0.2056 0.3051 0.083 Uiso 0.674(4) 1 calc R U P A 1
H2AC H 0.7108 -0.1634 0.3225 0.083 Uiso 0.674(4) 1 calc R U P A 1
C3A C 0.49466(18) 0.0429(2) 0.34776(15) 0.0260(4) Uani 0.674(4) 1 d . U P A 1
H3AA H 0.5455 0.0820 0.3824 0.031 Uiso 0.674(4) 1 calc R U P A 1
H3AB H 0.4664 -0.0415 0.4098 0.031 Uiso 0.674(4) 1 calc R U P A 1
C5A C 0.3867(3) 0.2933(2) 0.28788(19) 0.0377(5) Uani 0.674(4) 1 d . . P A 1
H5AA H 0.4703 0.3103 0.2272 0.056 Uiso 0.674(4) 1 calc R U P A 1
H5AB H 0.3933 0.3025 0.3648 0.056 Uiso 0.674(4) 1 calc R U P A 1
H5AC H 0.3102 0.3605 0.2583 0.056 Uiso 0.674(4) 1 calc R U P A 1
C6A C 0.7110(4) 0.0546(6) 0.1786(4) 0.0542(10) Uani 0.674(4) 1 d . . P A 1
H6AA H 0.7561 0.0161 0.1106 0.081 Uiso 0.674(4) 1 calc R U P A 1
H6AB H 0.7673 0.0215 0.2396 0.081 Uiso 0.674(4) 1 calc R U P A 1
H6AC H 0.6973 0.1555 0.1483 0.081 Uiso 0.674(4) 1 calc R U P A 1
C2B C 0.5698(5) -0.1247(5) 0.3156(5) 0.0405(11) Uani 0.326(4) 1 d . . P A 2
H2BA H 0.6077 -0.1924 0.2701 0.061 Uiso 0.326(4) 1 calc R U P A 2
H2BB H 0.4747 -0.1302 0.3533 0.061 Uiso 0.326(4) 1 calc R U P A 2
H2BC H 0.6202 -0.1443 0.3792 0.061 Uiso 0.326(4) 1 calc R U P A 2
C3B C 0.5063(3) 0.1272(5) 0.3083(3) 0.0257(9) Uani 0.326(4) 1 d . U P A 2
H3BA H 0.5205 0.0916 0.3929 0.031 Uiso 0.326(4) 1 calc R U P A 2
H3BB H 0.5439 0.2131 0.2666 0.031 Uiso 0.326(4) 1 calc R U P A 2
C5B C 0.3102(6) 0.3222(5) 0.2857(4) 0.0392(11) Uani 0.326(4) 1 d . . P A 2
H5BA H 0.3629 0.3736 0.2094 0.059 Uiso 0.326(4) 1 calc R U P A 2
H5BB H 0.3199 0.3480 0.3538 0.059 Uiso 0.326(4) 1 calc R U P A 2
H5BC H 0.2147 0.3441 0.2810 0.059 Uiso 0.326(4) 1 calc R U P A 2
C6B C 0.6836(9) 0.1014(6) 0.1612(10) 0.051(2) Uani 0.326(4) 1 d . . P A 2
H6BA H 0.7295 0.0764 0.0862 0.077 Uiso 0.326(4) 1 calc R U P A 2
H6BB H 0.7499 0.0886 0.2096 0.077 Uiso 0.326(4) 1 calc R U P A 2
H6BC H 0.6385 0.1982 0.1404 0.077 Uiso 0.326(4) 1 calc R U P A 2
C1T_1 C 0.1196(6) 0.5327(7) 0.6365(6) 0.0269(10) Uani 0.466(18) 1 d D . P B 1
C2T_1 C 0.2201(10) 0.5115(9) 0.5508(9) 0.0380(13) Uani 0.466(18) 1 d D . P B 1
H2T_1 H 0.2227 0.4408 0.5173 0.046 Uiso 0.466(18) 1 calc R U P B 1
C3T_1 C 0.3257(6) 0.5854(11) 0.5036(7) 0.0480(15) Uani 0.466(18) 1 d D . P B 1
H3T_1 H 0.3979 0.5655 0.4399 0.058 Uiso 0.466(18) 1 calc R U P B 1
C4T_1 C 0.3226(9) 0.6891(10) 0.5521(9) 0.0508(18) Uani 0.466(18) 1 d D . P B 1
H4T_1 H 0.3937 0.7406 0.5240 0.061 Uiso 0.466(18) 1 calc R U P B 1
C5T_1 C 0.2121(10) 0.7151(5) 0.6431(8) 0.0410(15) Uani 0.466(18) 1 d D . P B 1
H5T_1 H 0.2067 0.7867 0.6765 0.049 Uiso 0.466(18) 1 calc R U P B 1
C6T_1 C 0.1094(7) 0.6380(8) 0.6858(6) 0.0320(12) Uani 0.466(18) 1 d D . P B 1
H6T_1 H 0.0338 0.6567 0.7475 0.038 Uiso 0.466(18) 1 calc R U P B 1
C7T_1 C 0.0116(11) 0.4445(15) 0.6732(11) 0.074(3) Uani 0.466(18) 1 d . . P B 1
H71_1 H 0.0314 0.3626 0.7411 0.111 Uiso 0.466(18) 1 calc R U P B 1
H72_1 H 0.0107 0.4160 0.6036 0.111 Uiso 0.466(18) 1 calc R U P B 1
H73_1 H -0.0769 0.4981 0.6986 0.111 Uiso 0.466(18) 1 calc R U P B 1
C1T'_1 C 0.1313(6) 0.5134(7) 0.6275(7) 0.0434(16) Uani 0.534(18) 1 d DG . P B 2
C2T'_1 C 0.2509(7) 0.5193(6) 0.5399(6) 0.0333(12) Uani 0.534(18) 1 d DG . P B 2
H2T'_1 H 0.2800 0.4564 0.4930 0.040 Uiso 0.534(18) 1 calc R U P B 2
C3T'_1 C 0.3281(4) 0.6173(7) 0.5211(6) 0.0437(14) Uani 0.534(18) 1 d DG . P B 2
H3T'_1 H 0.4098 0.6214 0.4613 0.052 Uiso 0.534(18) 1 calc R U P B 2
C4T'_1 C 0.2855(8) 0.7094(5) 0.5898(8) 0.0457(14) Uani 0.534(18) 1 d DG . P B 2
H4T'_1 H 0.3383 0.7764 0.5770 0.055 Uiso 0.534(18) 1 calc R U P B 2
C5T'_1 C 0.1659(9) 0.7035(6) 0.6774(6) 0.0453(14) Uani 0.534(18) 1 d DG . P B 2
H5T'_1 H 0.1368 0.7665 0.7244 0.054 Uiso 0.534(18) 1 calc R U P B 2
C6T'_1 C 0.0887(5) 0.6055(9) 0.6963(5) 0.0421(13) Uani 0.534(18) 1 d DG . P B 2
H6T'_1 H 0.0070 0.6015 0.7561 0.050 Uiso 0.534(18) 1 calc R U P B 2
C7T'_1 C 0.0487(14) 0.4080(14) 0.6594(12) 0.089(4) Uani 0.534(18) 1 d . . P B 2
H7T1_1 H 0.0716 0.3334 0.7312 0.133 Uiso 0.534(18) 1 calc R U P B 2
H7T2_1 H 0.0661 0.3708 0.5908 0.133 Uiso 0.534(18) 1 calc R U P B 2
H7T3_1 H -0.0471 0.4491 0.6778 0.133 Uiso 0.534(18) 1 calc R U P B 2


_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
Mn1 C1 1.9655(14) . ?
Mn1 C1 1.9656(14) 2_655 ?
N1 C1 1.3589(16) . ?
N1 C9 1.4221(14) . ?
N1 C4 1.4812(14) . ?
C1 C2 1.5075(17) . ?
C2 C2B 1.426(5) . ?
C2 C6A 1.467(4) . ?
C2 C3A 1.495(2) . ?
C2 C6B 1.512(9) . ?
C2 C2A 1.586(3) . ?
C2 C3B 1.662(4) . ?
C4 C3B 1.423(4) . ?
C4 C5A 1.474(3) . ?
C4 C6 1.4988(19) . ?
C4 C3A 1.595(2) . ?
C4 C5B 1.675(5) . ?
C9 C14 1.4079(17) . ?
C9 C10 1.4092(17) . ?
C10 C11 1.3910(15) . ?
C10 C18 1.5096(19) . ?
C11 C12 1.373(2) . ?
C12 C13 1.375(2) . ?
C13 C14 1.3888(18) . ?
C14 C15 1.510(2) . ?
C15 C16 1.522(2) . ?
C15 C17 1.527(2) . ?
C18 C20 1.525(2) . ?
C18 C19 1.5266(18) . ?
C1T_1 C2T_1 1.281(8) . ?
C1T_1 C6T_1 1.391(2) . ?
C1T_1 C7T_1 1.521(12) . ?
C2T_1 C3T_1 1.391(2) . ?
C3T_1 C4T_1 1.390(2) . ?
C4T_1 C5T_1 1.391(2) . ?
C5T_1 C6T_1 1.390(2) . ?
C1T'_1 C2T'_1 1.3900 . ?
C1T'_1 C6T'_1 1.3900 . ?
C1T'_1 C7T'_1 1.462(10) . ?
C2T'_1 C3T'_1 1.3900 . ?
C3T'_1 C4T'_1 1.3900 . ?
C4T'_1 C5T'_1 1.3900 . ?
C5T'_1 C6T'_1 1.3900 . ?

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
C1 Mn1 C1 180.00(2) . 2_655 ?
C1 N1 C9 118.94(9) . . ?
C1 N1 C4 115.86(10) . . ?
C9 N1 C4 125.18(9) . . ?
N1 C1 C2 107.82(10) . . ?
N1 C1 Mn1 119.75(10) . . ?
C2 C1 Mn1 132.43(10) . . ?
C6A C2 C3A 121.0(2) . . ?
C2B C2 C1 107.8(2) . . ?
C6A C2 C1 116.26(18) . . ?
C3A C2 C1 105.18(11) . . ?
C2B C2 C6B 140.8(4) . . ?
C1 C2 C6B 103.0(4) . . ?
C6A C2 C2A 90.8(3) . . ?
C3A C2 C2A 109.88(14) . . ?
C1 C2 C2A 113.21(16) . . ?
C2B C2 C3B 110.0(3) . . ?
C1 C2 C3B 99.25(14) . . ?
C6B C2 C3B 87.8(3) . . ?
C3B C4 N1 102.30(15) . . ?
C5A C4 N1 114.80(12) . . ?
C3B C4 C6 130.10(19) . . ?
C5A C4 C6 113.44(15) . . ?
N1 C4 C6 113.01(10) . . ?
C5A C4 C3A 109.96(16) . . ?
N1 C4 C3A 99.20(10) . . ?
C6 C4 C3A 104.95(13) . . ?
C3B C4 C5B 107.3(3) . . ?
N1 C4 C5B 107.85(17) . . ?
C6 C4 C5B 94.5(2) . . ?
C14 C9 C10 119.72(10) . . ?
C14 C9 N1 120.42(10) . . ?
C10 C9 N1 119.67(10) . . ?
C11 C10 C9 118.83(11) . . ?
C11 C10 C18 118.11(11) . . ?
C9 C10 C18 123.02(10) . . ?
C12 C11 C10 121.35(13) . . ?
C11 C12 C13 119.71(12) . . ?
C12 C13 C14 121.38(12) . . ?
C13 C14 C9 118.88(12) . . ?
C13 C14 C15 118.64(11) . . ?
C9 C14 C15 122.34(11) . . ?
C14 C15 C16 112.65(14) . . ?
C14 C15 C17 110.58(12) . . ?
C16 C15 C17 109.23(13) . . ?
C10 C18 C20 110.97(10) . . ?
C10 C18 C19 112.01(11) . . ?
C20 C18 C19 109.78(11) . . ?
C2 C3A C4 106.01(11) . . ?
C4 C3B C2 106.1(2) . . ?
C2T_1 C1T_1 C6T_1 119.9(4) . . ?
C2T_1 C1T_1 C7T_1 116.6(7) . . ?
C6T_1 C1T_1 C7T_1 123.4(7) . . ?
C1T_1 C2T_1 C3T_1 124.2(5) . . ?
C4T_1 C3T_1 C2T_1 118.3(5) . . ?
C3T_1 C4T_1 C5T_1 117.9(5) . . ?
C6T_1 C5T_1 C4T_1 121.0(4) . . ?
C5T_1 C6T_1 C1T_1 118.7(3) . . ?
C2T'_1 C1T'_1 C6T'_1 120.0 . . ?
C2T'_1 C1T'_1 C7T'_1 123.7(7) . . ?
C6T'_1 C1T'_1 C7T'_1 116.1(7) . . ?
C3T'_1 C2T'_1 C1T'_1 120.0 . . ?
C4T'_1 C3T'_1 C2T'_1 120.0 . . ?
C3T'_1 C4T'_1 C5T'_1 120.0 . . ?
C6T'_1 C5T'_1 C4T'_1 120.0 . . ?
C5T'_1 C6T'_1 C1T'_1 120.0 . . ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.084



