# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_mo_reco_colorless_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2324725'
loop_
_audit_author_name
_audit_author_address
'MARIA FRANCIS'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2023-09-03
_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         'C44 H70 N2 P2'
_chemical_formula_sum            'C44 H70 N2 P2'
_chemical_formula_weight         688.96
_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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5127(13)
_cell_length_b                   11.3592(14)
_cell_length_c                   11.7695(15)
_cell_angle_alpha                113.315(3)
_cell_angle_beta                 102.042(4)
_cell_angle_gamma                107.947(4)
_cell_volume                     1028.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1084 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.9420.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             378
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24992
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.752
_diffrn_reflns_theta_max         24.752
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_temperature      150.0
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3366
_reflns_number_total             3487
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.071
_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)+(0.0342P)²+0.4166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0837
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C21(H21A,H21B,H21C),
 C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_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
P1 P 0.61830(3) 0.54885(3) 0.08136(3) 0.01426(11) Uani 1 1 d . . . . .
N1 N 0.43655(12) 0.33895(10) 0.12260(10) 0.0188(2) Uani 1 1 d . . . . .
C11 C 0.62830(14) 0.72396(12) 0.19301(11) 0.0159(2) Uani 1 1 d . . . . .
C12 C 0.50259(14) 0.74502(13) 0.23120(11) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.57277(14) 0.44042(12) 0.16387(11) 0.0162(2) Uani 1 1 d . . . . .
C16 C 0.76982(14) 0.84319(13) 0.22977(12) 0.0196(3) Uani 1 1 d . . . . .
C4 C 0.44195(15) 0.26319(13) 0.20032(12) 0.0221(3) Uani 1 1 d . . . . .
C17 C 0.35721(14) 0.62792(13) 0.21816(12) 0.0209(3) Uani 1 1 d . . . . .
H17 H 0.363667 0.535607 0.172363 0.025 Uiso 1 1 calc R U . . .
C15 C 0.77500(16) 0.97823(13) 0.29052(13) 0.0268(3) Uani 1 1 d . . . . .
H15 H 0.867925 1.058469 0.312194 0.032 Uiso 1 1 calc R U . . .
C3 C 0.61474(15) 0.34248(14) 0.30511(13) 0.0241(3) Uani 1 1 d . . . . .
H3A H 0.615211 0.385480 0.396686 0.029 Uiso 1 1 calc R U . . .
H3B H 0.664020 0.275835 0.296141 0.029 Uiso 1 1 calc R U . . .
C8 C 0.84277(15) 0.43753(14) 0.23270(13) 0.0245(3) Uani 1 1 d . . . . .
H8A H 0.885410 0.508016 0.204618 0.029 Uiso 1 1 calc R U . . .
H8B H 0.930118 0.458347 0.310843 0.029 Uiso 1 1 calc R U . . .
C2 C 0.70764(14) 0.45947(12) 0.27758(12) 0.0188(3) Uani 1 1 d . . . . .
C20 C 0.92173(15) 0.83397(13) 0.21285(13) 0.0238(3) Uani 1 1 d . . . . .
H20 H 0.903390 0.732540 0.178799 0.029 Uiso 1 1 calc R U . . .
C13 C 0.51579(16) 0.88317(14) 0.29312(13) 0.0259(3) Uani 1 1 d . . . . .
H13 H 0.431085 0.898239 0.317388 0.031 Uiso 1 1 calc R U . . .
C7 C 0.77491(15) 0.60916(13) 0.39979(12) 0.0223(3) Uani 1 1 d . . . . .
H7A H 0.821756 0.680881 0.374172 0.027 Uiso 1 1 calc R U . . .
H7B H 0.685559 0.623339 0.424162 0.027 Uiso 1 1 calc R U . . .
C14 C 0.64882(17) 0.99833(14) 0.31994(14) 0.0301(3) Uani 1 1 d . . . . .
H14 H 0.653368 1.091056 0.358514 0.036 Uiso 1 1 calc R U . . .
C5 C 0.32186(17) 0.27327(15) 0.26754(14) 0.0309(3) Uani 1 1 d . . . . .
H5A H 0.320969 0.221592 0.317386 0.046 Uiso 1 1 calc R U . . .
H5B H 0.215201 0.231245 0.199301 0.046 Uiso 1 1 calc R U . . .
H5C H 0.352308 0.373448 0.329102 0.046 Uiso 1 1 calc R U . . .
C19 C 0.19816(15) 0.61250(15) 0.13682(14) 0.0291(3) Uani 1 1 d . . . . .
H19A H 0.110144 0.536745 0.133655 0.044 Uiso 1 1 calc R U . . .
H19B H 0.192363 0.588379 0.045760 0.044 Uiso 1 1 calc R U . . .
H19C H 0.189979 0.702477 0.178899 0.044 Uiso 1 1 calc R U . . .
C6 C 0.39454(18) 0.10748(14) 0.10333(14) 0.0321(3) Uani 1 1 d . . . . .
H6A H 0.402604 0.056822 0.153366 0.048 Uiso 1 1 calc R U . . .
H6B H 0.466157 0.102058 0.054438 0.048 Uiso 1 1 calc R U . . .
H6C H 0.284414 0.063583 0.039909 0.048 Uiso 1 1 calc R U . . .
C21 C 1.06317(16) 0.92417(16) 0.34720(14) 0.0344(3) Uani 1 1 d . . . . .
H21A H 1.156583 0.909616 0.335345 0.052 Uiso 1 1 calc R U . . .
H21B H 1.036184 0.895725 0.411220 0.052 Uiso 1 1 calc R U . . .
H21C H 1.087350 1.024942 0.381081 0.052 Uiso 1 1 calc R U . . .
C10 C 0.90151(16) 0.63593(14) 0.52251(13) 0.0280(3) Uani 1 1 d . . . . .
H10A H 0.919355 0.722506 0.600876 0.042 Uiso 1 1 calc R U . . .
H10B H 1.001464 0.647694 0.507818 0.042 Uiso 1 1 calc R U . . .
H10C H 0.865009 0.554781 0.537639 0.042 Uiso 1 1 calc R U . . .
C22 C 0.96101(18) 0.87608(18) 0.11168(15) 0.0394(4) Uani 1 1 d . . . . .
H22A H 1.060575 0.871072 0.106166 0.059 Uiso 1 1 calc R U . . .
H22B H 0.973568 0.973497 0.139841 0.059 Uiso 1 1 calc R U . . .
H22C H 0.874197 0.810790 0.023821 0.059 Uiso 1 1 calc R U . . .
C18 C 0.36063(18) 0.65527(17) 0.35765(14) 0.0330(3) Uani 1 1 d . . . . .
H18A H 0.271627 0.575830 0.348850 0.049 Uiso 1 1 calc R U . . .
H18B H 0.350699 0.743750 0.403422 0.049 Uiso 1 1 calc R U . . .
H18C H 0.461740 0.663677 0.409660 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7972(2) 0.28987(16) 0.11923(16) 0.0379(4) Uani 1 1 d . . . . .
H9A H 0.887144 0.290314 0.090981 0.057 Uiso 1 1 calc R U . . .
H9B H 0.704519 0.263896 0.043626 0.057 Uiso 1 1 calc R U . . .
H9C H 0.770552 0.220440 0.150106 0.057 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
P1 P1 2.2237(6) 2_665 ?
P1 C11 1.8587(12) . ?
P1 C1 1.8550(12) . ?
N1 C1 1.2718(16) . ?
N1 C4 1.4868(15) . ?
C11 C12 1.4159(17) . ?
C11 C16 1.4154(17) . ?
C12 C17 1.5236(17) . ?
C12 C13 1.3945(18) . ?
C1 C2 1.5386(16) . ?
C16 C15 1.3918(18) . ?
C16 C20 1.5282(17) . ?
C4 C3 1.5480(18) . ?
C4 C5 1.5265(18) . ?
C4 C6 1.5266(18) . ?
C17 H17 1.0000 . ?
C17 C19 1.5284(18) . ?
C17 C18 1.5365(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.376(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.5455(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C2 1.5394(17) . ?
C8 C9 1.5238(19) . ?
C2 C7 1.5425(17) . ?
C20 H20 1.0000 . ?
C20 C21 1.5299(18) . ?
C20 C22 1.5208(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C10 1.5264(17) . ?
C14 H14 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
C11 P1 P1 100.96(4) . 2_665 ?
C1 P1 P1 100.40(4) . 2_665 ?
C1 P1 C11 105.78(5) . . ?
C1 N1 C4 110.43(10) . . ?
C12 C11 P1 125.26(9) . . ?
C16 C11 P1 114.79(9) . . ?
C16 C11 C12 119.66(10) . . ?
C11 C12 C17 124.47(10) . . ?
C13 C12 C11 118.55(11) . . ?
C13 C12 C17 116.84(11) . . ?
N1 C1 P1 123.11(9) . . ?
N1 C1 C2 116.59(10) . . ?
C2 C1 P1 119.92(8) . . ?
C11 C16 C20 123.95(11) . . ?
C15 C16 C11 118.67(11) . . ?
C15 C16 C20 117.32(11) . . ?
N1 C4 C3 105.79(9) . . ?
N1 C4 C5 107.94(10) . . ?
N1 C4 C6 108.31(10) . . ?
C5 C4 C3 111.21(11) . . ?
C5 C4 C6 109.80(11) . . ?
C6 C4 C3 113.53(11) . . ?
C12 C17 H17 108.0 . . ?
C12 C17 C19 113.76(10) . . ?
C12 C17 C18 109.81(11) . . ?
C19 C17 H17 108.0 . . ?
C19 C17 C18 109.20(10) . . ?
C18 C17 H17 108.0 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.60(12) . . ?
C14 C15 H15 119.2 . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C2 C3 C4 106.56(10) . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H8A C8 H8B 107.4 . . ?
C2 C8 H8A 108.3 . . ?
C2 C8 H8B 108.3 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C9 C8 C2 115.91(11) . . ?
C1 C2 C3 100.49(9) . . ?
C1 C2 C8 111.31(9) . . ?
C1 C2 C7 110.00(10) . . ?
C8 C2 C3 113.47(10) . . ?
C8 C2 C7 109.77(10) . . ?
C7 C2 C3 111.49(10) . . ?
C16 C20 H20 107.6 . . ?
C16 C20 C21 110.92(11) . . ?
C21 C20 H20 107.6 . . ?
C22 C20 C16 112.49(11) . . ?
C22 C20 H20 107.6 . . ?
C22 C20 C21 110.42(11) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.55(12) . . ?
C14 C13 H13 119.2 . . ?
C2 C7 H7A 108.6 . . ?
C2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C10 C7 C2 114.46(10) . . ?
C10 C7 H7A 108.6 . . ?
C10 C7 H7B 108.6 . . ?
C15 C14 C13 119.60(12) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
P1 P1 C11 C12 45.15(10) 2_665 . . . ?
P1 P1 C11 C16 -128.69(8) 2_665 . . . ?
P1 P1 C1 N1 1.45(10) 2_665 . . . ?
P1 P1 C1 C2 174.08(8) 2_665 . . . ?
P1 C11 C12 C17 17.02(16) . . . . ?
P1 C11 C12 C13 -167.40(9) . . . . ?
P1 C11 C16 C15 167.47(9) . . . . ?
P1 C11 C16 C20 -15.52(15) . . . . ?
P1 C1 C2 C3 -176.28(8) . . . . ?
P1 C1 C2 C8 -55.81(12) . . . . ?
P1 C1 C2 C7 66.09(12) . . . . ?
N1 C1 C2 C3 -3.18(13) . . . . ?
N1 C1 C2 C8 117.29(11) . . . . ?
N1 C1 C2 C7 -120.82(11) . . . . ?
N1 C4 C3 C2 -3.19(13) . . . . ?
C11 P1 C1 N1 106.09(10) . . . . ?
C11 P1 C1 C2 -81.28(9) . . . . ?
C11 C12 C17 C19 -124.10(12) . . . . ?
C11 C12 C17 C18 113.17(13) . . . . ?
C11 C12 C13 C14 -1.36(19) . . . . ?
C11 C16 C15 C14 2.55(19) . . . . ?
C11 C16 C20 C21 -121.48(13) . . . . ?
C11 C16 C20 C22 114.29(14) . . . . ?
C12 C11 C16 C15 -6.74(17) . . . . ?
C12 C11 C16 C20 170.27(11) . . . . ?
C12 C13 C14 C15 -2.9(2) . . . . ?
C1 P1 C11 C12 -59.08(11) . . . . ?
C1 P1 C11 C16 127.09(9) . . . . ?
C1 N1 C4 C3 1.29(13) . . . . ?
C1 N1 C4 C5 120.42(11) . . . . ?
C1 N1 C4 C6 -120.75(11) . . . . ?
C1 C2 C7 C10 175.74(10) . . . . ?
C16 C11 C12 C17 -169.43(11) . . . . ?
C16 C11 C12 C13 6.16(17) . . . . ?
C16 C15 C14 C13 2.2(2) . . . . ?
C4 N1 C1 P1 174.12(8) . . . . ?
C4 N1 C1 C2 1.26(14) . . . . ?
C4 C3 C2 C1 3.59(12) . . . . ?
C4 C3 C2 C8 -115.32(11) . . . . ?
C4 C3 C2 C7 120.11(11) . . . . ?
C17 C12 C13 C14 174.56(12) . . . . ?
C15 C16 C20 C21 55.57(15) . . . . ?
C15 C16 C20 C22 -68.66(15) . . . . ?
C3 C2 C7 C10 65.17(14) . . . . ?
C8 C2 C7 C10 -61.45(14) . . . . ?
C20 C16 C15 C14 -174.67(12) . . . . ?
C13 C12 C17 C19 60.25(15) . . . . ?
C13 C12 C17 C18 -62.48(14) . . . . ?
C5 C4 C3 C2 -120.14(11) . . . . ?
C6 C4 C3 C2 115.44(12) . . . . ?
C9 C8 C2 C1 -62.55(14) . . . . ?
C9 C8 C2 C3 49.93(15) . . . . ?
C9 C8 C2 C7 175.42(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_cyco_blue_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2344452'
loop_
_audit_author_name
_audit_author_address
'MARIA FRANCIS'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_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         'C46 H70 Cl2 Co2 N2 O4 P2, 2(C4 H8 O)'
_chemical_formula_sum            'C54 H86 Cl2 Co2 N2 O6 P2'
_chemical_formula_weight         1109.94
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2221(8)
_cell_length_b                   11.5488(10)
_cell_length_c                   14.3412(13)
_cell_angle_alpha                110.948(3)
_cell_angle_beta                 96.154(4)
_cell_angle_gamma                94.802(4)
_cell_volume                     1405.9(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.577
_cell_measurement_theta_min      2.524
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8918.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_min         2.524
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6864
_reflns_number_total             8605
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         8605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.047
_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)+(0.0465P)²+0.3828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0951
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.44940(2) 0.29603(2) 0.45398(2) 0.02216(6) Uani 1 1 d . . . . .
Cl1 Cl 0.34226(6) 0.10192(4) 0.38864(4) 0.04600(12) Uani 1 1 d . . . . .
P1 P 0.51766(4) 0.48946(3) 0.34851(3) 0.01928(8) Uani 1 1 d . . . . .
O1 O 0.48434(12) 0.35935(9) 0.34791(7) 0.0244(2) Uani 1 1 d . . . . .
O2 O 0.63048(11) 0.57550(10) 0.43631(7) 0.0242(2) Uani 1 1 d . . . . .
O3 O 0.9507(2) 0.83434(16) 0.14046(14) 0.0696(5) Uani 1 1 d . . . . .
N1 N 0.35648(13) 0.65899(11) 0.44922(9) 0.0216(2) Uani 1 1 d . . . . .
C1 C 0.56768(15) 0.48538(13) 0.22863(10) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.62672(15) 0.59982(14) 0.22273(11) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.68338(17) 0.59666(15) 0.13554(12) 0.0288(3) Uani 1 1 d . . . . .
H3 H 0.728120 0.671937 0.132192 0.035 Uiso 1 1 calc R U . . .
C4 C 0.67537(18) 0.48595(16) 0.05426(12) 0.0312(3) Uani 1 1 d . . . . .
H4 H 0.716140 0.485261 -0.003996 0.037 Uiso 1 1 calc R U . . .
C5 C 0.60854(17) 0.37632(15) 0.05711(11) 0.0277(3) Uani 1 1 d . . . . .
H5 H 0.600772 0.301467 -0.000578 0.033 Uiso 1 1 calc R U . . .
C6 C 0.55189(15) 0.37221(14) 0.14248(10) 0.0225(3) Uani 1 1 d . . . . .
C7 C 0.34738(15) 0.56223(13) 0.36806(10) 0.0205(3) Uani 1 1 d . . . . .
C8 C 0.19657(15) 0.51936(14) 0.30474(11) 0.0226(3) Uani 1 1 d . . . . .
C9 C 0.11232(18) 0.62722(16) 0.36154(13) 0.0334(3) Uani 1 1 d . . . . .
H9A H 0.087689 0.676694 0.319511 0.040 Uiso 1 1 calc R U . . .
H9B H 0.019751 0.593354 0.377196 0.040 Uiso 1 1 calc R U . . .
C10 C 0.21330(17) 0.70995(15) 0.45968(12) 0.0275(3) Uani 1 1 d . . . . .
C11 C 0.62796(17) 0.72895(14) 0.30362(12) 0.0258(3) Uani 1 1 d . . . . .
H11 H 0.570325 0.718550 0.355975 0.031 Uiso 1 1 calc R U . . .
C12 C 0.78404(19) 0.78832(17) 0.35561(14) 0.0363(4) Uani 1 1 d . . . . .
H12A H 0.780667 0.870852 0.407024 0.054 Uiso 1 1 calc R U . . .
H12B H 0.843770 0.797342 0.305463 0.054 Uiso 1 1 calc R U . . .
H12C H 0.827735 0.734840 0.387677 0.054 Uiso 1 1 calc R U . . .
C13 C 0.47543(17) 0.24605(14) 0.13455(11) 0.0260(3) Uani 1 1 d . . . . .
H13 H 0.411190 0.261979 0.188578 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5876(2) 0.16371(16) 0.15347(14) 0.0382(4) Uani 1 1 d . . . . .
H14A H 0.535786 0.086212 0.153726 0.057 Uiso 1 1 calc R U . . .
H14B H 0.649191 0.208496 0.218897 0.057 Uiso 1 1 calc R U . . .
H14C H 0.649624 0.143646 0.099906 0.057 Uiso 1 1 calc R U . . .
C15 C 0.20153(17) 0.50648(16) 0.19474(11) 0.0284(3) Uani 1 1 d . . . . .
H15A H 0.238109 0.588707 0.193109 0.034 Uiso 1 1 calc R U . . .
H15B H 0.271087 0.447263 0.165617 0.034 Uiso 1 1 calc R U . . .
C16 C 0.13312(17) 0.39275(15) 0.30688(12) 0.0271(3) Uani 1 1 d . . . . .
H16A H 0.201585 0.330770 0.281895 0.032 Uiso 1 1 calc R U . . .
H16B H 0.124230 0.402270 0.377354 0.032 Uiso 1 1 calc R U . . .
C17 C -0.01767(18) 0.34460(16) 0.24189(13) 0.0324(3) Uani 1 1 d . . . . .
H17A H -0.052638 0.261283 0.242096 0.039 Uiso 1 1 calc R U . . .
H17B H -0.088867 0.402082 0.271063 0.039 Uiso 1 1 calc R U . . .
C18 C -0.01116(18) 0.33479(17) 0.13395(13) 0.0353(4) Uani 1 1 d . . . . .
H18A H -0.111182 0.307952 0.094676 0.042 Uiso 1 1 calc R U . . .
H18B H 0.051970 0.270750 0.102384 0.042 Uiso 1 1 calc R U . . .
C19 C 0.05009(18) 0.45977(18) 0.13084(13) 0.0351(4) Uani 1 1 d . . . . .
H19A H -0.017813 0.521983 0.156626 0.042 Uiso 1 1 calc R U . . .
H19B H 0.057661 0.450137 0.060178 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2387(2) 0.84504(17) 0.4693(2) 0.0539(6) Uani 1 1 d . . . . .
H20A H 0.145291 0.879981 0.474217 0.081 Uiso 1 1 calc R U . . .
H20B H 0.278176 0.849786 0.409789 0.081 Uiso 1 1 calc R U . . .
H20C H 0.309018 0.892906 0.530065 0.081 Uiso 1 1 calc R U . . .
C21 C 0.1599(2) 0.6978(3) 0.55283(16) 0.0569(6) Uani 1 1 d . . . . .
H21A H 0.063083 0.726500 0.559182 0.085 Uiso 1 1 calc R U . . .
H21B H 0.229785 0.748886 0.612914 0.085 Uiso 1 1 calc R U . . .
H21C H 0.152253 0.610011 0.546427 0.085 Uiso 1 1 calc R U . . .
C22 C 0.5529(2) 0.81495(16) 0.25901(14) 0.0385(4) Uani 1 1 d . . . . .
H22A H 0.541224 0.892496 0.313666 0.058 Uiso 1 1 calc R U . . .
H22B H 0.456004 0.772763 0.221696 0.058 Uiso 1 1 calc R U . . .
H22C H 0.613490 0.834566 0.213141 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3768(2) 0.17751(17) 0.03270(12) 0.0392(4) Uani 1 1 d . . . . .
H23A H 0.318132 0.103987 0.034904 0.059 Uiso 1 1 calc R U . . .
H23B H 0.438176 0.150916 -0.020950 0.059 Uiso 1 1 calc R U . . .
H23C H 0.311034 0.233847 0.019103 0.059 Uiso 1 1 calc R U . . .
C24 C 1.1007(3) 0.8145(2) 0.14815(17) 0.0566(6) Uani 1 1 d . . . . .
H24A H 1.112608 0.731035 0.099581 0.068 Uiso 1 1 calc R U . . .
H24B H 1.137560 0.819773 0.217161 0.068 Uiso 1 1 calc R U . . .
C25 C 1.1832(2) 0.9160(2) 0.12423(16) 0.0493(5) Uani 1 1 d . . . . .
H25A H 1.195366 0.886715 0.052031 0.059 Uiso 1 1 calc R U . . .
H25B H 1.281302 0.944760 0.166041 0.059 Uiso 1 1 calc R U . . .
C26 C 1.0858(3) 1.0188(2) 0.14981(19) 0.0560(6) Uani 1 1 d . . . . .
H26A H 1.137499 1.094907 0.205137 0.067 Uiso 1 1 calc R U . . .
H26B H 1.055943 1.040109 0.090157 0.067 Uiso 1 1 calc R U . . .
C27 C 0.9550(3) 0.9661(3) 0.1819(2) 0.0728(7) Uani 1 1 d . . . . .
H27A H 0.964983 0.996358 0.256468 0.087 Uiso 1 1 calc R U . . .
H27B H 0.863882 0.991401 0.156127 0.087 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
Co1 Cl1 2.1927(5) . ?
Co1 O1 1.9529(10) . ?
Co1 O2 1.9954(10) 2_666 ?
Co1 N1 2.0489(12) 2_666 ?
P1 O1 1.5050(11) . ?
P1 O2 1.5188(11) . ?
P1 C1 1.8129(14) . ?
P1 C7 1.8433(14) . ?
O3 C24 1.420(3) . ?
O3 C27 1.417(3) . ?
N1 C7 1.2820(18) . ?
N1 C10 1.4906(19) . ?
C1 C2 1.4212(19) . ?
C1 C6 1.425(2) . ?
C2 C3 1.396(2) . ?
C2 C11 1.525(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(2) . ?
C6 C13 1.525(2) . ?
C7 C8 1.5154(19) . ?
C8 C9 1.546(2) . ?
C8 C15 1.537(2) . ?
C8 C16 1.541(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.539(2) . ?
C10 C20 1.512(2) . ?
C10 C21 1.520(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.529(2) . ?
C11 C22 1.533(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.528(2) . ?
C13 C23 1.535(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C19 1.525(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.528(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.519(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.523(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.505(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.513(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.494(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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
O1 Co1 Cl1 110.71(3) . . ?
O1 Co1 O2 109.79(4) . 2_666 ?
O1 Co1 N1 106.18(5) . 2_666 ?
O2 Co1 Cl1 120.75(4) 2_666 . ?
O2 Co1 N1 86.84(4) 2_666 2_666 ?
N1 Co1 Cl1 119.93(4) 2_666 . ?
O1 P1 O2 114.43(6) . . ?
O1 P1 C1 111.03(6) . . ?
O1 P1 C7 106.71(6) . . ?
O2 P1 C1 111.40(6) . . ?
O2 P1 C7 104.17(6) . . ?
C1 P1 C7 108.61(6) . . ?
P1 O1 Co1 132.62(6) . . ?
P1 O2 Co1 115.78(6) . 2_666 ?
C27 O3 C24 104.50(18) . . ?
C7 N1 Co1 116.42(10) . 2_666 ?
C7 N1 C10 111.47(12) . . ?
C10 N1 Co1 131.73(9) . 2_666 ?
C2 C1 P1 117.79(11) . . ?
C2 C1 C6 119.96(12) . . ?
C6 C1 P1 122.25(11) . . ?
C1 C2 C11 124.85(13) . . ?
C3 C2 C1 118.72(14) . . ?
C3 C2 C11 116.38(13) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.98(14) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.29(14) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.78(15) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C13 125.46(12) . . ?
C5 C6 C1 117.91(13) . . ?
C5 C6 C13 116.62(13) . . ?
N1 C7 P1 115.20(11) . . ?
N1 C7 C8 115.71(12) . . ?
C8 C7 P1 128.99(10) . . ?
C7 C8 C9 100.61(12) . . ?
C7 C8 C15 111.90(11) . . ?
C7 C8 C16 109.88(11) . . ?
C15 C8 C9 112.51(13) . . ?
C15 C8 C16 109.27(12) . . ?
C16 C8 C9 112.45(12) . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 C8 107.33(12) . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
N1 C10 C9 104.11(12) . . ?
N1 C10 C20 107.93(14) . . ?
N1 C10 C21 108.00(13) . . ?
C20 C10 C9 112.24(15) . . ?
C20 C10 C21 111.66(18) . . ?
C21 C10 C9 112.42(16) . . ?
C2 C11 H11 107.8 . . ?
C2 C11 C12 111.69(13) . . ?
C2 C11 C22 110.86(13) . . ?
C12 C11 H11 107.8 . . ?
C12 C11 C22 110.64(14) . . ?
C22 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13 107.7 . . ?
C6 C13 C14 110.89(13) . . ?
C6 C13 C23 112.32(13) . . ?
C14 C13 H13 107.7 . . ?
C14 C13 C23 110.45(14) . . ?
C23 C13 H13 107.7 . . ?
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 . . ?
C8 C15 H15A 109.3 . . ?
C8 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C19 C15 C8 111.57(13) . . ?
C19 C15 H15A 109.3 . . ?
C19 C15 H15B 109.3 . . ?
C8 C16 H16A 109.3 . . ?
C8 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C8 111.58(12) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.26(13) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C19 110.98(14) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C18 C19 C15 110.65(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 H24A 110.5 . . ?
O3 C24 H24B 110.5 . . ?
O3 C24 C25 106.07(18) . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 H24A 110.5 . . ?
C25 C24 H24B 110.5 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
C24 C25 C26 103.32(19) . . ?
H25A C25 H25B 109.1 . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C25 C26 H26A 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 C25 104.88(19) . . ?
C27 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
O3 C27 C26 106.2(2) . . ?
O3 C27 H27A 110.5 . . ?
O3 C27 H27B 110.5 . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?

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
Co1 N1 C7 P1 -5.14(13) 2_666 . . . ?
Co1 N1 C7 C8 171.54(9) 2_666 . . . ?
Co1 N1 C10 C9 -176.15(10) 2_666 . . . ?
Co1 N1 C10 C20 64.40(18) 2_666 . . . ?
Co1 N1 C10 C21 -56.47(19) 2_666 . . . ?
P1 C1 C2 C3 171.89(11) . . . . ?
P1 C1 C2 C11 -10.69(19) . . . . ?
P1 C1 C6 C5 -172.97(11) . . . . ?
P1 C1 C6 C13 8.1(2) . . . . ?
P1 C7 C8 C9 -176.94(11) . . . . ?
P1 C7 C8 C15 -57.26(16) . . . . ?
P1 C7 C8 C16 64.31(15) . . . . ?
O1 P1 O2 Co1 -104.83(7) . . . 2_666 ?
O1 P1 C1 C2 -169.35(10) . . . . ?
O1 P1 C1 C6 9.58(14) . . . . ?
O1 P1 C7 N1 117.50(11) . . . . ?
O1 P1 C7 C8 -58.64(13) . . . . ?
O2 P1 O1 Co1 43.69(11) . . . . ?
O2 P1 C1 C2 -40.55(12) . . . . ?
O2 P1 C1 C6 138.37(11) . . . . ?
O2 P1 C7 N1 -3.91(12) . . . . ?
O2 P1 C7 C8 179.95(11) . . . . ?
O3 C24 C25 C26 24.6(2) . . . . ?
N1 C7 C8 C9 6.93(16) . . . . ?
N1 C7 C8 C15 126.61(14) . . . . ?
N1 C7 C8 C16 -111.81(14) . . . . ?
C1 P1 O1 Co1 170.84(8) . . . . ?
C1 P1 O2 Co1 128.21(7) . . . 2_666 ?
C1 P1 C7 N1 -122.73(11) . . . . ?
C1 P1 C7 C8 61.13(13) . . . . ?
C1 C2 C3 C4 3.5(2) . . . . ?
C1 C2 C11 C12 111.81(16) . . . . ?
C1 C2 C11 C22 -124.30(15) . . . . ?
C1 C6 C13 C14 -98.88(17) . . . . ?
C1 C6 C13 C23 137.00(15) . . . . ?
C2 C1 C6 C5 5.9(2) . . . . ?
C2 C1 C6 C13 -172.96(13) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C3 C2 C11 C12 -70.71(17) . . . . ?
C3 C2 C11 C22 53.18(18) . . . . ?
C3 C4 C5 C6 -2.3(2) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C4 C5 C6 C13 177.75(14) . . . . ?
C5 C6 C13 C14 82.22(16) . . . . ?
C5 C6 C13 C23 -41.90(19) . . . . ?
C6 C1 C2 C3 -7.1(2) . . . . ?
C6 C1 C2 C11 170.37(13) . . . . ?
C7 P1 O1 Co1 -70.97(10) . . . . ?
C7 P1 O2 Co1 11.30(8) . . . 2_666 ?
C7 P1 C1 C2 73.62(12) . . . . ?
C7 P1 C1 C6 -107.46(12) . . . . ?
C7 N1 C10 C9 -3.65(16) . . . . ?
C7 N1 C10 C20 -123.10(16) . . . . ?
C7 N1 C10 C21 116.03(16) . . . . ?
C7 C8 C9 C10 -8.53(15) . . . . ?
C7 C8 C15 C19 178.40(13) . . . . ?
C7 C8 C16 C17 -178.70(13) . . . . ?
C8 C9 C10 N1 7.77(16) . . . . ?
C8 C9 C10 C20 124.24(16) . . . . ?
C8 C9 C10 C21 -108.88(16) . . . . ?
C8 C15 C19 C18 -57.52(19) . . . . ?
C8 C16 C17 C18 56.06(18) . . . . ?
C9 C8 C15 C19 -69.18(17) . . . . ?
C9 C8 C16 C17 70.13(17) . . . . ?
C10 N1 C7 P1 -178.89(9) . . . . ?
C10 N1 C7 C8 -2.22(16) . . . . ?
C11 C2 C3 C4 -174.14(14) . . . . ?
C15 C8 C9 C10 -127.77(14) . . . . ?
C15 C8 C16 C17 -55.56(16) . . . . ?
C16 C8 C9 C10 108.32(14) . . . . ?
C16 C8 C15 C19 56.47(17) . . . . ?
C16 C17 C18 C19 -55.99(19) . . . . ?
C17 C18 C19 C15 56.55(19) . . . . ?
C24 O3 C27 C26 37.2(3) . . . . ?
C24 C25 C26 C27 -2.1(2) . . . . ?
C25 C26 C27 O3 -21.1(3) . . . . ?
C27 O3 C24 C25 -38.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_reco_air_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2324726'
loop_
_audit_author_name
_audit_author_address
'MARIA FRANCIS'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2023-10-16
_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         'C44 H70 Cl2 Co2 N2 O4 P2'
_chemical_formula_sum            'C44 H70 Cl2 Co2 N2 O4 P2'
_chemical_formula_weight         941.72
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1686(5)
_cell_length_b                   12.4842(6)
_cell_length_c                   18.9809(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.897(2)
_cell_angle_gamma                90
_cell_volume                     2392.13(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.5819
_exptl_absorpt_correction_T_min  0.4986
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1150 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8568.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             996
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_min         2.171
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3919
_reflns_number_total             4391
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.423
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.059
_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+7.0255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C2 \\sim C2-C9A
 with sigma of 0.02
 C10A-C9A \\sim C9-C10
 with sigma of 0.02
3. Rigid bond restraints
 C9A, C10A, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C9A \\sim C10A \\sim C9 \\sim C10: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C9) = Uanis(C9A)
5. Others
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B), C9A(H9AA,H9AB), C9(H9A,H9B)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C15(H15)
6.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10A(H10A,H10B,H10C),
  C10(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.55497(5) 0.53929(4) 0.60839(2) 0.02618(17) Uani 1 1 d . . . . .
P1 P 0.62336(9) 0.62742(7) 0.46303(5) 0.0224(2) Uani 1 1 d . . . . .
Cl03 Cl 0.57918(12) 0.60454(10) 0.71704(5) 0.0485(3) Uani 1 1 d . . . . .
O2 O 0.6203(2) 0.5129(2) 0.43695(14) 0.0286(6) Uani 1 1 d . . . . .
O1 O 0.6258(3) 0.6367(2) 0.54273(13) 0.0289(6) Uani 1 1 d . . . . .
N1 N 0.3798(3) 0.6146(2) 0.39830(17) 0.0303(7) Uani 1 1 d . . . . .
C11 C 0.7524(3) 0.7076(3) 0.43085(18) 0.0235(7) Uani 1 1 d . . . . .
C1 C 0.4629(3) 0.6846(3) 0.42569(18) 0.0239(7) Uani 1 1 d . . . . .
C14 C 0.9191(4) 0.8499(3) 0.3710(2) 0.0319(8) Uani 1 1 d . . . . .
H14 H 0.973324 0.900252 0.350468 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8249(4) 0.7859(3) 0.47419(19) 0.0278(8) Uani 1 1 d . . . . .
C16 C 0.7695(3) 0.6997(3) 0.35765(18) 0.0241(7) Uani 1 1 d . . . . .
C13 C 0.9065(4) 0.8549(3) 0.4423(2) 0.0321(8) Uani 1 1 d . . . . .
H13 H 0.955417 0.907480 0.470560 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7073(4) 0.6125(3) 0.3083(2) 0.0346(9) Uani 1 1 d . . . . .
H17 H 0.620530 0.592792 0.324611 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8533(4) 0.7721(3) 0.3296(2) 0.0302(8) Uani 1 1 d . . . . .
H15 H 0.865149 0.767602 0.280814 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4103(4) 0.7988(3) 0.4262(2) 0.0392(10) Uani 1 1 d D . . . .
C20 C 0.8258(4) 0.7954(4) 0.5550(2) 0.0390(10) Uani 1 1 d . . . . .
H20 H 0.735287 0.776564 0.566588 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2625(4) 0.7812(3) 0.3961(2) 0.0390(10) Uani 1 1 d . . . . .
H3A H 0.203969 0.800478 0.432270 0.047 Uiso 1 1 calc R U . . .
H3B H 0.238895 0.826548 0.353716 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8592(6) 0.9072(4) 0.5840(3) 0.0544(13) Uani 1 1 d . . . . .
H22A H 0.952282 0.923297 0.579808 0.082 Uiso 1 1 calc R U . . .
H22B H 0.844423 0.910327 0.634066 0.082 Uiso 1 1 calc R U . . .
H22C H 0.802433 0.959943 0.556900 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2457(4) 0.6627(4) 0.3765(3) 0.0481(12) Uani 1 1 d . . . . .
C7 C 0.4298(5) 0.8460(4) 0.5006(3) 0.0551(13) Uani 1 1 d . . . . .
H7A H 0.525792 0.846524 0.517398 0.066 Uiso 1 1 calc R U . . .
H7B H 0.399440 0.921394 0.497872 0.066 Uiso 1 1 calc R U . . .
C9A C 0.480(3) 0.861(2) 0.3680(12) 0.053(4) Uani 0.466(11) 1 d D U P A 2
H9AA H 0.575441 0.866137 0.385675 0.063 Uiso 0.466(11) 1 calc R U P A 2
H9AB H 0.472388 0.816030 0.324957 0.063 Uiso 0.466(11) 1 calc R U P A 2
C21 C 0.9220(6) 0.7144(4) 0.5909(2) 0.0568(14) Uani 1 1 d . . . . .
H21A H 0.899608 0.642903 0.571728 0.085 Uiso 1 1 calc R U . . .
H21B H 0.916564 0.714750 0.642059 0.085 Uiso 1 1 calc R U . . .
H21C H 1.012242 0.732986 0.582067 0.085 Uiso 1 1 calc R U . . .
C19 C 0.7952(5) 0.5120(4) 0.3146(3) 0.0545(13) Uani 1 1 d . . . . .
H19A H 0.880021 0.528170 0.297268 0.082 Uiso 1 1 calc R U . . .
H19B H 0.750698 0.454163 0.286031 0.082 Uiso 1 1 calc R U . . .
H19C H 0.810928 0.489581 0.364336 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6800(6) 0.6476(5) 0.2308(2) 0.0697(18) Uani 1 1 d . . . . .
H18A H 0.635996 0.717593 0.228194 0.105 Uiso 1 1 calc R U . . .
H18B H 0.622560 0.594855 0.204078 0.105 Uiso 1 1 calc R U . . .
H18C H 0.763807 0.652901 0.210390 0.105 Uiso 1 1 calc R U . . .
C8 C 0.3595(6) 0.7891(5) 0.5548(3) 0.0711(17) Uani 1 1 d . . . . .
H8A H 0.265099 0.807402 0.547657 0.107 Uiso 1 1 calc R U . . .
H8B H 0.397428 0.811163 0.602531 0.107 Uiso 1 1 calc R U . . .
H8C H 0.369990 0.711547 0.549748 0.107 Uiso 1 1 calc R U . . .
C5 C 0.1484(5) 0.6058(4) 0.4203(4) 0.077(2) Uani 1 1 d . . . . .
H5A H 0.140690 0.530287 0.406297 0.116 Uiso 1 1 calc R U . . .
H5B H 0.061314 0.640133 0.411514 0.116 Uiso 1 1 calc R U . . .
H5C H 0.181328 0.610831 0.470840 0.116 Uiso 1 1 calc R U . . .
C6 C 0.2108(7) 0.6442(5) 0.2982(3) 0.081(2) Uani 1 1 d . . . . .
H6A H 0.279094 0.675998 0.272467 0.122 Uiso 1 1 calc R U . . .
H6B H 0.125039 0.677403 0.282419 0.122 Uiso 1 1 calc R U . . .
H6C H 0.205593 0.567012 0.288763 0.122 Uiso 1 1 calc R U . . .
C10A C 0.4363(11) 0.9689(8) 0.3456(6) 0.054(3) Uani 0.466(11) 1 d D U P A 2
H10A H 0.500476 1.000697 0.317116 0.081 Uiso 0.466(11) 1 calc R U P A 2
H10B H 0.429837 1.013518 0.387579 0.081 Uiso 0.466(11) 1 calc R U P A 2
H10C H 0.349433 0.964746 0.317207 0.081 Uiso 0.466(11) 1 calc R U P A 2
C9 C 0.491(2) 0.878(2) 0.3829(9) 0.053(4) Uani 0.534(11) 1 d D U P A 1
H9A H 0.459914 0.952433 0.389264 0.063 Uiso 0.534(11) 1 calc R U P A 1
H9B H 0.585856 0.874374 0.401003 0.063 Uiso 0.534(11) 1 calc R U P A 1
C10 C 0.4716(9) 0.8503(8) 0.3078(5) 0.055(3) Uani 0.534(11) 1 d D U P A 1
H10D H 0.378747 0.861627 0.288830 0.082 Uiso 0.534(11) 1 calc R U P A 1
H10E H 0.494978 0.774897 0.302060 0.082 Uiso 0.534(11) 1 calc R U P A 1
H10F H 0.528479 0.895594 0.282099 0.082 Uiso 0.534(11) 1 calc R U P A 1


_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
Co1 Cl03 2.2034(11) . ?
Co1 O2 1.993(3) 3_666 ?
Co1 O1 1.941(2) . ?
Co1 N1 2.042(3) 3_666 ?
P1 O2 1.512(3) . ?
P1 O1 1.514(3) . ?
P1 C11 1.813(3) . ?
P1 C1 1.843(4) . ?
N1 C1 1.282(5) . ?
N1 C4 1.501(5) . ?
C11 C12 1.425(5) . ?
C11 C16 1.424(5) . ?
C1 C2 1.522(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.375(6) . ?
C14 C15 1.372(6) . ?
C12 C13 1.385(5) . ?
C12 C20 1.537(5) . ?
C16 C17 1.523(5) . ?
C16 C15 1.391(5) . ?
C13 H13 0.9500 . ?
C17 H17 1.0000 . ?
C17 C19 1.536(7) . ?
C17 C18 1.529(6) . ?
C15 H15 0.9500 . ?
C2 C3 1.558(5) . ?
C2 C7 1.521(7) . ?
C2 C9A 1.587(13) . ?
C2 C9 1.575(12) . ?
C20 H20 1.0000 . ?
C20 C22 1.524(6) . ?
C20 C21 1.511(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C4 C5 1.540(7) . ?
C4 C6 1.503(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.501(8) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.46(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.46(2) . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?

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
O2 Co1 Cl03 121.24(8) 3_666 . ?
O2 Co1 N1 86.90(11) 3_666 3_666 ?
O1 Co1 Cl03 111.15(8) . . ?
O1 Co1 O2 108.00(10) . 3_666 ?
O1 Co1 N1 113.67(12) . 3_666 ?
N1 Co1 Cl03 113.93(10) 3_666 . ?
O2 P1 O1 113.39(15) . . ?
O2 P1 C11 113.51(16) . . ?
O2 P1 C1 104.95(15) . . ?
O1 P1 C11 111.61(15) . . ?
O1 P1 C1 105.18(16) . . ?
C11 P1 C1 107.44(15) . . ?
P1 O2 Co1 115.66(15) . 3_666 ?
P1 O1 Co1 129.07(16) . . ?
C1 N1 Co1 117.6(3) . 3_666 ?
C1 N1 C4 111.8(3) . . ?
C4 N1 Co1 130.5(3) . 3_666 ?
C12 C11 P1 122.0(3) . . ?
C16 C11 P1 117.9(3) . . ?
C16 C11 C12 119.7(3) . . ?
N1 C1 P1 113.7(3) . . ?
N1 C1 C2 115.2(3) . . ?
C2 C1 P1 131.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C11 C12 C20 124.7(3) . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 C20 117.2(3) . . ?
C11 C16 C17 124.0(3) . . ?
C15 C16 C11 118.7(3) . . ?
C15 C16 C17 117.2(3) . . ?
C14 C13 C12 122.2(4) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C16 C17 H17 107.6 . . ?
C16 C17 C19 110.0(3) . . ?
C16 C17 C18 113.6(4) . . ?
C19 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
C18 C17 C19 110.2(4) . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C1 C2 C3 100.9(3) . . ?
C1 C2 C9A 105.7(13) . . ?
C1 C2 C9 112.4(12) . . ?
C3 C2 C9A 107.8(10) . . ?
C3 C2 C9 115.8(8) . . ?
C7 C2 C1 111.2(4) . . ?
C7 C2 C3 114.0(4) . . ?
C7 C2 C9A 115.8(11) . . ?
C7 C2 C9 102.8(10) . . ?
C12 C20 H20 107.9 . . ?
C22 C20 C12 114.0(3) . . ?
C22 C20 H20 107.9 . . ?
C21 C20 C12 108.9(4) . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 110.2(4) . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 C2 107.4(3) . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C4 C3 104.4(3) . . ?
N1 C4 C5 106.7(4) . . ?
N1 C4 C6 108.1(4) . . ?
C3 C4 C5 111.9(5) . . ?
C6 C4 C3 113.3(4) . . ?
C6 C4 C5 111.8(5) . . ?
C2 C7 H7A 108.4 . . ?
C2 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 C2 115.7(4) . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C2 C9A H9AA 107.2 . . ?
C2 C9A H9AB 107.2 . . ?
H9AA C9A H9AB 106.8 . . ?
C10A C9A C2 121(2) . . ?
C10A C9A H9AA 107.2 . . ?
C10A C9A H9AB 107.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C2 C9 H9A 109.6 . . ?
C2 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C2 110.1(14) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10D 109.5 . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 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
Co1 N1 C1 P1 -6.4(4) 3_666 . . . ?
Co1 N1 C1 C2 177.3(3) 3_666 . . . ?
Co1 N1 C4 C3 179.7(3) 3_666 . . . ?
Co1 N1 C4 C5 61.0(5) 3_666 . . . ?
Co1 N1 C4 C6 -59.4(5) 3_666 . . . ?
P1 C11 C12 C13 -170.0(3) . . . . ?
P1 C11 C12 C20 13.8(5) . . . . ?
P1 C11 C16 C17 -13.3(5) . . . . ?
P1 C11 C16 C15 170.2(3) . . . . ?
P1 C1 C2 C3 -171.1(3) . . . . ?
P1 C1 C2 C7 -49.8(5) . . . . ?
P1 C1 C2 C9A 76.7(11) . . . . ?
P1 C1 C2 C9 64.9(9) . . . . ?
O2 P1 O1 Co1 -28.3(3) . . . . ?
O2 P1 C11 C12 -142.3(3) . . . . ?
O2 P1 C11 C16 45.1(3) . . . . ?
O2 P1 C1 N1 11.2(3) . . . . ?
O2 P1 C1 C2 -173.2(4) . . . . ?
O1 P1 O2 Co1 103.36(17) . . . 3_666 ?
O1 P1 C11 C12 -12.7(3) . . . . ?
O1 P1 C11 C16 174.8(3) . . . . ?
O1 P1 C1 N1 -108.7(3) . . . . ?
O1 P1 C1 C2 66.9(4) . . . . ?
N1 C1 C2 C3 4.4(5) . . . . ?
N1 C1 C2 C7 125.7(4) . . . . ?
N1 C1 C2 C9A -107.8(10) . . . . ?
N1 C1 C2 C9 -119.5(8) . . . . ?
C11 P1 O2 Co1 -127.90(16) . . . 3_666 ?
C11 P1 O1 Co1 -158.00(19) . . . . ?
C11 P1 C1 N1 132.3(3) . . . . ?
C11 P1 C1 C2 -52.1(4) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C11 C12 C20 C22 -155.5(4) . . . . ?
C11 C12 C20 C21 81.0(5) . . . . ?
C11 C16 C17 C19 -84.8(5) . . . . ?
C11 C16 C17 C18 151.2(4) . . . . ?
C11 C16 C15 C14 0.2(6) . . . . ?
C1 P1 O2 Co1 -10.88(19) . . . 3_666 ?
C1 P1 O1 Co1 85.8(2) . . . . ?
C1 P1 C11 C12 102.1(3) . . . . ?
C1 P1 C11 C16 -70.4(3) . . . . ?
C1 N1 C4 C3 0.2(5) . . . . ?
C1 N1 C4 C5 -118.5(4) . . . . ?
C1 N1 C4 C6 121.1(4) . . . . ?
C1 C2 C3 C4 -3.9(5) . . . . ?
C1 C2 C7 C8 -61.6(5) . . . . ?
C1 C2 C9A C10A 169.7(17) . . . . ?
C1 C2 C9 C10 65.8(17) . . . . ?
C12 C11 C16 C17 174.0(3) . . . . ?
C12 C11 C16 C15 -2.6(5) . . . . ?
C16 C11 C12 C13 2.5(5) . . . . ?
C16 C11 C12 C20 -173.7(4) . . . . ?
C13 C14 C15 C16 2.3(6) . . . . ?
C13 C12 C20 C22 28.3(6) . . . . ?
C13 C12 C20 C21 -95.2(4) . . . . ?
C17 C16 C15 C14 -176.6(4) . . . . ?
C15 C14 C13 C12 -2.4(6) . . . . ?
C15 C16 C17 C19 91.8(4) . . . . ?
C15 C16 C17 C18 -32.2(5) . . . . ?
C2 C3 C4 N1 2.5(5) . . . . ?
C2 C3 C4 C5 117.6(4) . . . . ?
C2 C3 C4 C6 -114.8(5) . . . . ?
C20 C12 C13 C14 176.5(4) . . . . ?
C3 C2 C7 C8 51.7(6) . . . . ?
C3 C2 C9A C10A 62(2) . . . . ?
C3 C2 C9 C10 -49(2) . . . . ?
C4 N1 C1 P1 173.2(3) . . . . ?
C4 N1 C1 C2 -3.1(5) . . . . ?
C7 C2 C3 C4 -123.2(4) . . . . ?
C7 C2 C9A C10A -67(2) . . . . ?
C7 C2 C9 C10 -174.5(14) . . . . ?
C9A C2 C3 C4 106.7(14) . . . . ?
C9A C2 C7 C8 177.7(13) . . . . ?
C9 C2 C3 C4 117.8(13) . . . . ?
C9 C2 C7 C8 177.8(11) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_cyp2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2344451'
loop_
_audit_author_name
_audit_author_address
'MARIA FRANCIS'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_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         'C46 H70 N2 P2'
_chemical_formula_sum            'C46 H70 N2 P2'
_chemical_formula_weight         712.98
_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'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.005(4)
_cell_length_b                   10.958(4)
_cell_length_c                   16.343(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.104(11)
_cell_angle_gamma                90
_cell_volume                     2149.5(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0951 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.9069.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            128049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.444
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4104
_reflns_number_total             5375
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.036
_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)+(0.0634P)²+0.4218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_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
P1 P 0.42257(3) 0.54313(3) 0.47430(2) 0.03509(11) Uani 1 1 d . . . . .
N1 N 0.42781(10) 0.60628(11) 0.63518(7) 0.0425(3) Uani 1 1 d . . . . .
C1 C 0.26184(13) 0.80253(15) 0.51113(10) 0.0502(4) Uani 1 1 d . . . . .
H1A H 0.322280 0.858384 0.524223 0.060 Uiso 1 1 calc R U . . .
H1B H 0.272184 0.773006 0.455843 0.060 Uiso 1 1 calc R U . . .
C2 C 0.26673(11) 0.69425(13) 0.57066(8) 0.0417(3) Uani 1 1 d . . . . .
C3 C 0.27253(14) 0.73748(17) 0.66033(9) 0.0571(4) Uani 1 1 d . . . . .
H3A H 0.292142 0.823275 0.663173 0.069 Uiso 1 1 calc R U . . .
H3B H 0.201217 0.726016 0.686164 0.069 Uiso 1 1 calc R U . . .
C4 C 0.16704(12) 0.60970(16) 0.55289(11) 0.0562(4) Uani 1 1 d . . . . .
H4A H 0.176026 0.571888 0.499759 0.067 Uiso 1 1 calc R U . . .
H4B H 0.166200 0.545324 0.593611 0.067 Uiso 1 1 calc R U . . .
C5 C 0.05536(14) 0.6777(2) 0.55366(14) 0.0734(5) Uani 1 1 d . . . . .
H5A H -0.003980 0.622155 0.537499 0.088 Uiso 1 1 calc R U . . .
H5B H 0.041088 0.705482 0.608833 0.088 Uiso 1 1 calc R U . . .
C6 C 0.05469(16) 0.7866(2) 0.49617(13) 0.0790(6) Uani 1 1 d . . . . .
H6A H 0.059120 0.758236 0.440113 0.095 Uiso 1 1 calc R U . . .
H6B H -0.014678 0.831051 0.501553 0.095 Uiso 1 1 calc R U . . .
C7 C 0.15129(15) 0.87088(18) 0.51494(12) 0.0659(5) Uani 1 1 d . . . . .
H7A H 0.143046 0.905486 0.569112 0.079 Uiso 1 1 calc R U . . .
H7B H 0.151072 0.937384 0.475760 0.079 Uiso 1 1 calc R U . . .
C8 C 0.37758(11) 0.62382(12) 0.56698(8) 0.0372(3) Uani 1 1 d . . . . .
C9 C 0.36249(13) 0.65953(16) 0.70291(9) 0.0511(4) Uani 1 1 d . . . . .
C10 C 0.47033(11) 0.66778(13) 0.40689(8) 0.0383(3) Uani 1 1 d . . . . .
C11 C 0.54459(11) 0.76113(13) 0.43110(9) 0.0417(3) Uani 1 1 d . . . . .
C12 C 0.56204(15) 0.85789(15) 0.37736(11) 0.0565(4) Uani 1 1 d . . . . .
H12 H 0.611387 0.919664 0.392508 0.068 Uiso 1 1 calc R U . . .
C13 C 0.50830(17) 0.86404(18) 0.30295(11) 0.0663(5) Uani 1 1 d . . . . .
H13 H 0.519134 0.930958 0.269024 0.080 Uiso 1 1 calc R U . . .
C14 C 0.43876(16) 0.77195(18) 0.27848(10) 0.0624(5) Uani 1 1 d . . . . .
H14 H 0.403446 0.776784 0.227431 0.075 Uiso 1 1 calc R U . . .
C15 C 0.41922(13) 0.67087(15) 0.32791(9) 0.0478(3) Uani 1 1 d . . . . .
C16 C 0.31558(18) 0.5537(2) 0.75135(12) 0.0746(6) Uani 1 1 d . . . . .
H16A H 0.278175 0.584547 0.798454 0.112 Uiso 1 1 calc R U . . .
H16B H 0.375221 0.500798 0.768707 0.112 Uiso 1 1 calc R U . . .
H16C H 0.263676 0.508924 0.717523 0.112 Uiso 1 1 calc R U . . .
C17 C 0.43955(18) 0.7366(2) 0.75708(12) 0.0764(6) Uani 1 1 d . . . . .
H17A H 0.397079 0.774895 0.799120 0.115 Uiso 1 1 calc R U . . .
H17B H 0.474439 0.798085 0.724507 0.115 Uiso 1 1 calc R U . . .
H17C H 0.495683 0.685341 0.781758 0.115 Uiso 1 1 calc R U . . .
C18 C 0.61058(12) 0.76166(13) 0.51106(10) 0.0459(3) Uani 1 1 d . . . . .
H18 H 0.585094 0.692317 0.543618 0.055 Uiso 1 1 calc R U . . .
C19 C 0.73442(14) 0.7433(2) 0.49579(14) 0.0729(5) Uani 1 1 d . . . . .
H19A H 0.773469 0.733106 0.547149 0.109 Uiso 1 1 calc R U . . .
H19B H 0.763231 0.813277 0.467914 0.109 Uiso 1 1 calc R U . . .
H19C H 0.744476 0.671889 0.462697 0.109 Uiso 1 1 calc R U . . .
C20 C 0.34395(15) 0.57051(18) 0.29455(10) 0.0626(5) Uani 1 1 d . . . . .
H20 H 0.360082 0.496458 0.326248 0.075 Uiso 1 1 calc R U . . .
C21 C 0.22195(18) 0.6006(3) 0.30540(15) 0.1030(9) Uani 1 1 d . . . . .
H21A H 0.176876 0.537119 0.281428 0.154 Uiso 1 1 calc R U . . .
H21B H 0.205012 0.676759 0.278970 0.154 Uiso 1 1 calc R U . . .
H21C H 0.206659 0.606883 0.362687 0.154 Uiso 1 1 calc R U . . .
C22 C 0.59141(16) 0.87718(16) 0.56088(11) 0.0623(4) Uani 1 1 d . . . . .
H22A H 0.632549 0.872072 0.611718 0.093 Uiso 1 1 calc R U . . .
H22B H 0.513440 0.885342 0.571688 0.093 Uiso 1 1 calc R U . . .
H22C H 0.616160 0.946835 0.530594 0.093 Uiso 1 1 calc R U . . .
C23 C 0.3630(2) 0.5408(2) 0.20503(12) 0.0834(7) Uani 1 1 d . . . . .
H23A H 0.324521 0.466755 0.190821 0.125 Uiso 1 1 calc R U . . .
H23B H 0.441259 0.530667 0.196304 0.125 Uiso 1 1 calc R U . . .
H23C H 0.335078 0.606342 0.171437 0.125 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
P1 P1 2.2350(8) 3_666 ?
P1 C8 1.8437(14) . ?
P1 C10 1.8527(14) . ?
N1 C8 1.2717(18) . ?
N1 C9 1.4880(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.535(2) . ?
C1 C7 1.526(2) . ?
C2 C3 1.540(2) . ?
C2 C4 1.537(2) . ?
C2 C8 1.5404(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C9 1.533(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.534(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.519(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.509(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C16 1.518(3) . ?
C9 C17 1.523(3) . ?
C10 C11 1.409(2) . ?
C10 C15 1.4189(19) . ?
C11 C12 1.395(2) . ?
C11 C18 1.515(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.365(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(2) . ?
C15 C20 1.518(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.526(2) . ?
C18 C22 1.525(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.515(3) . ?
C20 C23 1.520(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C8 P1 P1 98.55(5) . 3_666 ?
C8 P1 C10 103.52(6) . . ?
C10 P1 P1 105.70(5) . 3_666 ?
C8 N1 C9 110.19(11) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C7 C1 H1A 109.2 . . ?
C7 C1 H1B 109.2 . . ?
C7 C1 C2 112.11(13) . . ?
C1 C2 C3 111.45(13) . . ?
C1 C2 C4 109.03(12) . . ?
C1 C2 C8 112.65(11) . . ?
C3 C2 C8 99.68(11) . . ?
C4 C2 C3 112.71(13) . . ?
C4 C2 C8 111.14(12) . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C9 C3 C2 106.20(12) . . ?
C9 C3 H3A 110.5 . . ?
C9 C3 H3B 110.5 . . ?
C2 C4 H4A 109.1 . . ?
C2 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C2 112.52(15) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 111.77(15) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.11(16) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C6 C7 C1 110.91(16) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 P1 120.41(10) . . ?
N1 C8 C2 115.90(12) . . ?
C2 C8 P1 122.64(9) . . ?
N1 C9 C3 104.92(12) . . ?
N1 C9 C16 107.13(14) . . ?
N1 C9 C17 109.08(14) . . ?
C16 C9 C3 113.39(15) . . ?
C16 C9 C17 110.33(16) . . ?
C17 C9 C3 111.68(15) . . ?
C11 C10 P1 124.74(10) . . ?
C11 C10 C15 119.90(13) . . ?
C15 C10 P1 115.17(11) . . ?
C10 C11 C18 124.24(12) . . ?
C12 C11 C10 118.48(14) . . ?
C12 C11 C18 117.24(14) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.56(17) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.98(16) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.78(16) . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C20 123.60(14) . . ?
C14 C15 C10 118.15(15) . . ?
C14 C15 C20 118.25(14) . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18 107.6 . . ?
C11 C18 C19 110.69(14) . . ?
C11 C18 C22 112.46(13) . . ?
C19 C18 H18 107.6 . . ?
C22 C18 H18 107.6 . . ?
C22 C18 C19 110.76(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20 107.4 . . ?
C15 C20 C23 113.66(17) . . ?
C21 C20 C15 111.75(17) . . ?
C21 C20 H20 107.4 . . ?
C21 C20 C23 108.82(16) . . ?
C23 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
P1 P1 C8 N1 -7.46(12) 3_666 . . . ?
P1 P1 C8 C2 -175.24(10) 3_666 . . . ?
P1 P1 C10 C11 -53.55(12) 3_666 . . . ?
P1 P1 C10 C15 131.64(10) 3_666 . . . ?
P1 C10 C11 C12 -171.73(11) . . . . ?
P1 C10 C11 C18 10.49(19) . . . . ?
P1 C10 C15 C14 170.73(12) . . . . ?
P1 C10 C15 C20 -8.90(19) . . . . ?
C1 C2 C3 C9 -135.22(14) . . . . ?
C1 C2 C4 C5 -53.61(18) . . . . ?
C1 C2 C8 P1 -63.28(15) . . . . ?
C1 C2 C8 N1 128.43(14) . . . . ?
C2 C1 C7 C6 -58.0(2) . . . . ?
C2 C3 C9 N1 17.43(17) . . . . ?
C2 C3 C9 C16 -99.14(17) . . . . ?
C2 C3 C9 C17 135.46(15) . . . . ?
C2 C4 C5 C6 54.0(2) . . . . ?
C3 C2 C4 C5 70.71(18) . . . . ?
C3 C2 C8 P1 178.48(11) . . . . ?
C3 C2 C8 N1 10.19(17) . . . . ?
C4 C2 C3 C9 101.81(16) . . . . ?
C4 C2 C8 P1 59.42(15) . . . . ?
C4 C2 C8 N1 -108.88(15) . . . . ?
C4 C5 C6 C7 -54.5(2) . . . . ?
C5 C6 C7 C1 56.3(2) . . . . ?
C7 C1 C2 C3 -69.36(17) . . . . ?
C7 C1 C2 C4 55.69(18) . . . . ?
C7 C1 C2 C8 179.56(14) . . . . ?
C8 P1 C10 C11 49.54(12) . . . . ?
C8 P1 C10 C15 -125.27(11) . . . . ?
C8 N1 C9 C3 -11.50(17) . . . . ?
C8 N1 C9 C16 109.30(15) . . . . ?
C8 N1 C9 C17 -131.28(15) . . . . ?
C8 C2 C3 C9 -16.09(16) . . . . ?
C8 C2 C4 C5 -178.37(14) . . . . ?
C9 N1 C8 P1 -167.90(10) . . . . ?
C9 N1 C8 C2 0.68(17) . . . . ?
C10 P1 C8 N1 -115.98(12) . . . . ?
C10 P1 C8 C2 76.24(12) . . . . ?
C10 C11 C12 C13 0.6(2) . . . . ?
C10 C11 C18 C19 110.65(16) . . . . ?
C10 C11 C18 C22 -124.86(15) . . . . ?
C10 C15 C20 C21 97.1(2) . . . . ?
C10 C15 C20 C23 -139.26(16) . . . . ?
C11 C10 C15 C14 -4.3(2) . . . . ?
C11 C10 C15 C20 176.03(14) . . . . ?
C11 C12 C13 C14 -2.4(3) . . . . ?
C12 C11 C18 C19 -67.15(18) . . . . ?
C12 C11 C18 C22 57.33(18) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C10 2.6(2) . . . . ?
C13 C14 C15 C20 -177.80(17) . . . . ?
C14 C15 C20 C21 -82.5(2) . . . . ?
C14 C15 C20 C23 41.1(2) . . . . ?
C15 C10 C11 C12 2.8(2) . . . . ?
C15 C10 C11 C18 -174.93(13) . . . . ?
C18 C11 C12 C13 178.50(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_reco_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2324727'
loop_
_audit_author_name
_audit_author_address
'MARIA FRANCIS'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_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         'C66 H105 Cl3 Co4 N3 O1 P3'
_chemical_formula_sum            'C66 H105 Cl3 Co4 N3 O P3'
_chemical_formula_weight         1391.50
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   23.4395(6)
_cell_length_b                   23.4395(6)
_cell_length_c                   21.0260(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10004.2(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1166 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.8734.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             4404
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            184854
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                4479
_reflns_number_total             4504
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0143
_refine_ls_restrained_S_all      1.059
_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)+(0.0211P)²+6.1301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0368
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.974(8)
 0.026(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C11(H11), C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B), C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C4(H4), C5(H5)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C3(H3A,
 H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_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
Co3 Co 0.26184(2) 0.57523(2) 0.42473(2) 0.01273(6) Uani 1 1 d . . . . .
Co2 Co 0.333333 0.666667 0.51377(2) 0.01114(8) Uani 1 3 d S T P . .
O1 O 0.333333 0.666667 0.41692(10) 0.0128(4) Uani 1 3 d S T P . .
Cl2 Cl 0.17926(2) 0.52767(2) 0.35444(2) 0.02040(9) Uani 1 1 d . . . . .
P2 P 0.39631(2) 0.61766(2) 0.51822(2) 0.01183(9) Uani 1 1 d . . . . .
N2 N 0.31649(7) 0.52950(7) 0.43055(7) 0.0140(3) Uani 1 1 d . . . . .
C23 C 0.44706(8) 0.61246(8) 0.58298(8) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.51666(9) 0.65161(9) 0.58304(8) 0.0162(3) Uani 1 1 d . . . . .
C22 C 0.55172(9) 0.64638(10) 0.63482(8) 0.0204(3) Uani 1 1 d . . . . .
H22 H 0.598421 0.672365 0.635226 0.024 Uiso 1 1 calc R U . . .
C4 C 0.51986(10) 0.60426(10) 0.68527(9) 0.0226(4) Uani 1 1 d . . . . .
H4 H 0.544641 0.601278 0.719559 0.027 Uiso 1 1 calc R U . . .
C5 C 0.45171(10) 0.56650(10) 0.68554(9) 0.0204(4) Uani 1 1 d . . . . .
H5 H 0.430038 0.538091 0.720461 0.024 Uiso 1 1 calc R U . . .
C6 C 0.41434(9) 0.56958(9) 0.63514(8) 0.0156(3) Uani 1 1 d . . . . .
C7 C 0.30810(9) 0.47844(9) 0.38207(8) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.37065(9) 0.47352(9) 0.39057(9) 0.0187(3) Uani 1 1 d . . . . .
H8A H 0.403573 0.499781 0.357595 0.022 Uiso 1 1 calc R U . . .
H8B H 0.360034 0.427120 0.386968 0.022 Uiso 1 1 calc R U . . .
C9 C 0.39790(9) 0.50076(9) 0.45753(8) 0.0166(3) Uani 1 1 d . . . . .
C10 C 0.36613(8) 0.54412(8) 0.46762(8) 0.0140(3) Uani 1 1 d . . . . .
C11 C 0.55811(9) 0.70017(9) 0.53121(8) 0.0179(3) Uani 1 1 d . . . . .
H11 H 0.528591 0.694841 0.494621 0.022 Uiso 1 1 calc R U . . .
C12 C 0.58840(10) 0.77106(10) 0.55612(10) 0.0248(4) Uani 1 1 d . . . . .
H12A H 0.618741 0.801716 0.524237 0.037 Uiso 1 1 calc R U . . .
H12B H 0.612489 0.775486 0.595604 0.037 Uiso 1 1 calc R U . . .
H12C H 0.553279 0.781217 0.564399 0.037 Uiso 1 1 calc R U . . .
C13 C 0.33965(9) 0.52757(9) 0.63955(9) 0.0176(3) Uani 1 1 d . . . . .
H13 H 0.321866 0.518333 0.595196 0.021 Uiso 1 1 calc R U . . .
C14 C 0.31064(10) 0.56510(10) 0.67356(9) 0.0233(4) Uani 1 1 d . . . . .
H14A H 0.262565 0.537552 0.675305 0.035 Uiso 1 1 calc R U . . .
H14B H 0.322512 0.605758 0.650265 0.035 Uiso 1 1 calc R U . . .
H14C H 0.328278 0.576009 0.716888 0.035 Uiso 1 1 calc R U . . .
C15 C 0.24425(10) 0.41428(9) 0.39606(9) 0.0228(4) Uani 1 1 d . . . . .
H15A H 0.236801 0.381857 0.362940 0.034 Uiso 1 1 calc R U . . .
H15B H 0.207308 0.422723 0.396688 0.034 Uiso 1 1 calc R U . . .
H15C H 0.247710 0.397145 0.437519 0.034 Uiso 1 1 calc R U . . .
C16 C 0.30628(10) 0.50283(10) 0.31477(8) 0.0203(4) Uani 1 1 d . . . . .
H16A H 0.310384 0.474136 0.283445 0.030 Uiso 1 1 calc R U . . .
H16B H 0.342856 0.548007 0.309560 0.030 Uiso 1 1 calc R U . . .
H16C H 0.264427 0.501939 0.308341 0.030 Uiso 1 1 calc R U . . .
C17 C 0.47411(9) 0.54051(9) 0.45985(9) 0.0193(4) Uani 1 1 d . . . . .
H17A H 0.488516 0.587280 0.451010 0.023 Uiso 1 1 calc R U . . .
H17B H 0.488208 0.538141 0.503683 0.023 Uiso 1 1 calc R U . . .
C18 C 0.51024(10) 0.51865(11) 0.41390(10) 0.0279(4) Uani 1 1 d . . . . .
H18A H 0.557380 0.542076 0.423969 0.042 Uiso 1 1 calc R U . . .
H18B H 0.503838 0.528791 0.370164 0.042 Uiso 1 1 calc R U . . .
H18C H 0.492621 0.471106 0.418179 0.042 Uiso 1 1 calc R U . . .
C19 C 0.37019(9) 0.44633(9) 0.50961(9) 0.0194(3) Uani 1 1 d . . . . .
H19A H 0.386874 0.467433 0.551503 0.023 Uiso 1 1 calc R U . . .
H19B H 0.321609 0.425695 0.510315 0.023 Uiso 1 1 calc R U . . .
C20 C 0.38781(10) 0.39212(9) 0.50090(10) 0.0244(4) Uani 1 1 d . . . . .
H20A H 0.364853 0.357807 0.533040 0.037 Uiso 1 1 calc R U . . .
H20B H 0.435487 0.410975 0.505711 0.037 Uiso 1 1 calc R U . . .
H20C H 0.374379 0.372872 0.458363 0.037 Uiso 1 1 calc R U . . .
C21 C 0.61355(9) 0.68904(10) 0.50688(10) 0.0251(4) Uani 1 1 d . . . . .
H21A H 0.634948 0.717644 0.470177 0.038 Uiso 1 1 calc R U . . .
H21B H 0.595043 0.642886 0.494180 0.038 Uiso 1 1 calc R U . . .
H21C H 0.646031 0.699474 0.540746 0.038 Uiso 1 1 calc R U . . .
C3 C 0.31584(10) 0.46097(10) 0.67274(9) 0.0247(4) Uani 1 1 d . . . . .
H3A H 0.267969 0.433632 0.668001 0.037 Uiso 1 1 calc R U . . .
H3B H 0.327096 0.468315 0.718021 0.037 Uiso 1 1 calc R U . . .
H3C H 0.337268 0.438501 0.653345 0.037 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
Co3 Co2 2.7046(3) . ?
Co3 O1 1.9589(3) . ?
Co3 Cl2 2.2395(5) . ?
Co3 P2 2.4171(5) 3_565 ?
Co3 N2 2.0442(15) . ?
Co2 O1 2.036(2) . ?
Co2 P2 2.2808(4) 2_665 ?
Co2 P2 2.2808(4) . ?
Co2 P2 2.2808(4) 3_565 ?
P2 C23 1.8518(17) . ?
P2 C10 1.8397(17) . ?
N2 C7 1.508(2) . ?
N2 C10 1.296(2) . ?
C23 C2 1.416(2) . ?
C23 C6 1.425(2) . ?
C2 C22 1.406(2) . ?
C2 C11 1.524(2) . ?
C22 H22 0.9500 . ?
C22 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(2) . ?
C6 C13 1.523(2) . ?
C7 C8 1.537(3) . ?
C7 C15 1.529(3) . ?
C7 C16 1.535(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.546(2) . ?
C9 C10 1.546(2) . ?
C9 C17 1.548(2) . ?
C9 C19 1.556(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.536(3) . ?
C11 C21 1.535(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.532(3) . ?
C13 C3 1.538(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.532(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.531(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
O1 Co3 Co2 48.61(6) . . ?
O1 Co3 Cl2 122.89(5) . . ?
O1 Co3 P2 90.30(5) . 3_565 ?
O1 Co3 N2 99.28(4) . . ?
Cl2 Co3 Co2 152.886(15) . . ?
Cl2 Co3 P2 108.254(17) . 3_565 ?
P2 Co3 Co2 52.522(12) 3_565 . ?
N2 Co3 Co2 94.11(4) . . ?
N2 Co3 Cl2 113.00(4) . . ?
N2 Co3 P2 122.11(4) . 3_565 ?
Co3 Co2 Co3 77.365(12) . 2_665 ?
Co3 Co2 Co3 77.365(12) 3_565 2_665 ?
Co3 Co2 Co3 77.366(12) 3_565 . ?
O1 Co2 Co3 46.194(8) . 3_565 ?
O1 Co2 Co3 46.194(8) . 2_665 ?
O1 Co2 Co3 46.196(8) . . ?
O1 Co2 P2 92.350(14) . 2_665 ?
O1 Co2 P2 92.350(14) . 3_565 ?
O1 Co2 P2 92.350(14) . . ?
P2 Co2 Co3 57.248(12) 2_665 3_565 ?
P2 Co2 Co3 85.980(13) 2_665 2_665 ?
P2 Co2 Co3 85.979(13) . . ?
P2 Co2 Co3 85.980(13) 3_565 3_565 ?
P2 Co2 Co3 134.127(18) . 3_565 ?
P2 Co2 Co3 134.127(18) 3_565 2_665 ?
P2 Co2 Co3 134.128(18) 2_665 . ?
P2 Co2 Co3 57.248(12) 3_565 . ?
P2 Co2 Co3 57.248(12) . 2_665 ?
P2 Co2 P2 119.833(2) 3_565 . ?
P2 Co2 P2 119.833(2) 2_665 3_565 ?
P2 Co2 P2 119.833(2) 2_665 . ?
Co3 O1 Co3 119.304(17) . 2_665 ?
Co3 O1 Co3 119.306(17) 3_565 . ?
Co3 O1 Co3 119.305(17) 3_565 2_665 ?
Co3 O1 Co2 85.19(6) . . ?
Co3 O1 Co2 85.19(6) 2_665 . ?
Co3 O1 Co2 85.19(6) 3_565 . ?
Co2 P2 Co3 70.229(15) . 2_665 ?
C23 P2 Co3 132.09(6) . 2_665 ?
C23 P2 Co2 131.46(5) . . ?
C10 P2 Co3 90.25(5) . 2_665 ?
C10 P2 Co2 113.94(6) . . ?
C10 P2 C23 108.80(8) . . ?
C7 N2 Co3 120.56(11) . . ?
C10 N2 Co3 127.77(12) . . ?
C10 N2 C7 111.10(14) . . ?
C2 C23 P2 121.85(13) . . ?
C2 C23 C6 119.71(15) . . ?
C6 C23 P2 118.38(12) . . ?
C23 C2 C11 125.53(15) . . ?
C22 C2 C23 118.58(16) . . ?
C22 C2 C11 115.89(16) . . ?
C2 C22 H22 119.2 . . ?
C4 C22 C2 121.64(18) . . ?
C4 C22 H22 119.2 . . ?
C22 C4 H4 120.1 . . ?
C22 C4 C5 119.76(18) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.02(17) . . ?
C6 C5 H5 119.5 . . ?
C23 C6 C13 122.84(15) . . ?
C5 C6 C23 119.28(16) . . ?
C5 C6 C13 117.86(16) . . ?
N2 C7 C8 103.30(13) . . ?
N2 C7 C15 109.00(14) . . ?
N2 C7 C16 110.14(14) . . ?
C15 C7 C8 113.91(15) . . ?
C15 C7 C16 110.36(15) . . ?
C16 C7 C8 109.90(15) . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
C7 C8 C9 106.71(14) . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
C8 C9 C17 113.04(14) . . ?
C8 C9 C19 112.67(15) . . ?
C10 C9 C8 99.26(13) . . ?
C10 C9 C17 112.97(14) . . ?
C10 C9 C19 107.56(14) . . ?
C17 C9 C19 110.76(15) . . ?
N2 C10 P2 117.99(13) . . ?
N2 C10 C9 114.05(14) . . ?
C9 C10 P2 127.55(12) . . ?
C2 C11 H11 108.3 . . ?
C2 C11 C12 109.97(15) . . ?
C2 C11 C21 112.91(16) . . ?
C12 C11 H11 108.3 . . ?
C21 C11 H11 108.3 . . ?
C21 C11 C12 108.96(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13 107.6 . . ?
C6 C13 C14 110.73(15) . . ?
C6 C13 C3 113.61(15) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C3 109.34(15) . . ?
C3 C13 H13 107.6 . . ?
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 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 108.2 . . ?
C9 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 C9 116.31(15) . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 108.5 . . ?
C9 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C9 114.91(15) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C3 H3A 109.5 . . ?
C13 C3 H3B 109.5 . . ?
C13 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
Co3 P2 C23 C2 -2.69(17) 2_665 . . . ?
Co3 P2 C23 C6 174.77(10) 2_665 . . . ?
Co3 P2 C10 N2 -62.84(13) 2_665 . . . ?
Co3 P2 C10 C9 109.34(14) 2_665 . . . ?
Co3 N2 C7 C8 162.78(11) . . . . ?
Co3 N2 C7 C15 -75.76(16) . . . . ?
Co3 N2 C7 C16 45.45(18) . . . . ?
Co3 N2 C10 P2 -4.4(2) . . . . ?
Co3 N2 C10 C9 -177.63(11) . . . . ?
Co2 P2 C23 C2 -103.63(14) . . . . ?
Co2 P2 C23 C6 73.83(15) . . . . ?
Co2 P2 C10 N2 5.56(15) . . . . ?
Co2 P2 C10 C9 177.74(13) . . . . ?
P2 C23 C2 C22 178.09(13) . . . . ?
P2 C23 C2 C11 -1.7(2) . . . . ?
P2 C23 C6 C5 -177.99(13) . . . . ?
P2 C23 C6 C13 0.5(2) . . . . ?
N2 C7 C8 C9 20.62(18) . . . . ?
C23 P2 C10 N2 161.96(13) . . . . ?
C23 P2 C10 C9 -25.86(17) . . . . ?
C23 C2 C22 C4 -0.2(3) . . . . ?
C23 C2 C11 C12 110.05(19) . . . . ?
C23 C2 C11 C21 -128.03(18) . . . . ?
C23 C6 C13 C14 -89.9(2) . . . . ?
C23 C6 C13 C3 146.55(17) . . . . ?
C2 C23 C6 C5 -0.5(2) . . . . ?
C2 C23 C6 C13 178.05(16) . . . . ?
C2 C22 C4 C5 -0.6(3) . . . . ?
C22 C2 C11 C12 -69.7(2) . . . . ?
C22 C2 C11 C21 52.2(2) . . . . ?
C22 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C23 -0.2(3) . . . . ?
C4 C5 C6 C13 -178.85(17) . . . . ?
C5 C6 C13 C14 88.6(2) . . . . ?
C5 C6 C13 C3 -34.9(2) . . . . ?
C6 C23 C2 C22 0.7(2) . . . . ?
C6 C23 C2 C11 -179.12(16) . . . . ?
C7 N2 C10 P2 166.77(11) . . . . ?
C7 N2 C10 C9 -6.5(2) . . . . ?
C7 C8 C9 C10 -22.92(17) . . . . ?
C7 C8 C9 C17 -142.86(16) . . . . ?
C7 C8 C9 C19 90.62(17) . . . . ?
C8 C9 C10 P2 -153.69(13) . . . . ?
C8 C9 C10 N2 18.76(19) . . . . ?
C8 C9 C17 C18 -31.6(2) . . . . ?
C8 C9 C19 C20 62.5(2) . . . . ?
C10 P2 C23 C2 105.60(14) . . . . ?
C10 P2 C23 C6 -76.95(14) . . . . ?
C10 N2 C7 C8 -9.12(19) . . . . ?
C10 N2 C7 C15 112.33(16) . . . . ?
C10 N2 C7 C16 -126.46(16) . . . . ?
C10 C9 C17 C18 -143.34(17) . . . . ?
C10 C9 C19 C20 170.84(15) . . . . ?
C11 C2 C22 C4 179.65(17) . . . . ?
C15 C7 C8 C9 -97.46(17) . . . . ?
C16 C7 C8 C9 138.13(15) . . . . ?
C17 C9 C10 P2 -33.7(2) . . . . ?
C17 C9 C10 N2 138.75(15) . . . . ?
C17 C9 C19 C20 -65.3(2) . . . . ?
C19 C9 C10 P2 88.84(17) . . . . ?
C19 C9 C10 N2 -98.71(17) . . . . ?
C19 C9 C17 C18 95.92(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.974(8)
2 0.026(8)

