# Supplementary Information (SI) for Chemical Science.
# 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).
# 
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# 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 
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data_Thomas_MCF-6-66
_database_code_depnum_ccdc_archive 'CCDC 2382421'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-07-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Co F3 N2 P4'
_chemical_formula_sum            'C42 H42 Co F3 N2 P4'
_chemical_formula_weight         814.58
_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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0941(4)
_cell_length_b                   22.8380(9)
_cell_length_c                   15.1920(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.182(2)
_cell_angle_gamma                90
_cell_volume                     3843.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5133
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.229
_cell_measurement_theta_min      2.389
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.087567
_exptl_absorpt_correction_T_min  0.057269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1287 before and 0.0934 after correction.
 
For component 2:
 wR2(int) was 0.1404 before and 0.0676 after correction.
 The Ratio of minimum to maximum transmission is 0.66.

Final HKLF 4 output contains 244256 reflections, Rint = 0.0954
 (128337 with I > 3sig(I), Rint = 0.0786)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            244256
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_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                6501
_reflns_number_total             7059
_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 (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         7059
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.149
_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)+(0.0504P)²+4.5134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1134
_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
 Co1-H
 1.5 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.68350(3) 0.36536(2) 0.23193(2) 0.02188(11) Uani 1 1 d D . . . .
H H 0.657(3) 0.3067(10) 0.197(2) 0.050(10) Uiso 1 1 d D . . . .
P1 P 0.73338(6) 0.43752(3) 0.30393(5) 0.02421(17) Uani 1 1 d . . . . .
P2 P 0.62128(6) 0.39607(3) 0.10228(5) 0.02606(17) Uani 1 1 d . . . . .
P3 P 0.85559(6) 0.32626(3) 0.24896(5) 0.02292(16) Uani 1 1 d . . . . .
P4 P 0.53477(6) 0.35343(3) 0.31345(5) 0.02171(16) Uani 1 1 d . . . . .
F1 F 0.90030(16) 0.49147(8) 0.20645(14) 0.0443(5) Uani 1 1 d . . . . .
F2 F 0.84336(17) 0.54641(8) 0.31168(13) 0.0434(5) Uani 1 1 d . . . . .
F3 F 0.72444(17) 0.53257(8) 0.19650(13) 0.0410(4) Uani 1 1 d . . . . .
N1 N 0.8335(2) 0.43373(10) 0.39277(16) 0.0269(5) Uani 1 1 d . . . . .
N2 N 0.6311(2) 0.47164(10) 0.36246(16) 0.0264(5) Uani 1 1 d . . . . .
C1 C 0.8041(3) 0.50455(13) 0.2528(2) 0.0325(7) Uani 1 1 d . . . . .
C2 C 0.7981(3) 0.46911(13) 0.4683(2) 0.0313(7) Uani 1 1 d . . . . .
H2A H 0.863234 0.497006 0.486151 0.038 Uiso 1 1 calc R U . . .
H2B H 0.783724 0.443371 0.519153 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6816(3) 0.50273(13) 0.4402(2) 0.0309(6) Uani 1 1 d . . . . .
H3A H 0.624357 0.502324 0.487967 0.037 Uiso 1 1 calc R U . . .
H3B H 0.700084 0.543893 0.425613 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9289(2) 0.39311(12) 0.4066(2) 0.0274(6) Uani 1 1 d . . . . .
C5 C 0.9549(2) 0.34842(12) 0.34527(19) 0.0243(6) Uani 1 1 d . . . . .
C6 C 1.0578(2) 0.31347(12) 0.3648(2) 0.0277(6) Uani 1 1 d . . . . .
H6 H 1.078306 0.284494 0.323316 0.033 Uiso 1 1 calc R U . . .
C7 C 1.1302(3) 0.31936(13) 0.4413(2) 0.0314(7) Uani 1 1 d . . . . .
H7 H 1.199225 0.295196 0.451809 0.038 Uiso 1 1 calc R U . . .
C8 C 1.1002(3) 0.36109(13) 0.5023(2) 0.0326(7) Uani 1 1 d . . . . .
H8 H 1.147040 0.364775 0.556280 0.039 Uiso 1 1 calc R U . . .
C9 C 1.0018(3) 0.39761(13) 0.4848(2) 0.0304(6) Uani 1 1 d . . . . .
H9 H 0.983276 0.426499 0.526943 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5052(2) 0.47267(12) 0.33944(19) 0.0250(6) Uani 1 1 d . . . . .
C11 C 0.4429(2) 0.42037(12) 0.31856(18) 0.0241(6) Uani 1 1 d . . . . .
C12 C 0.3169(2) 0.42364(13) 0.3024(2) 0.0292(6) Uani 1 1 d . . . . .
H12 H 0.272472 0.388934 0.288825 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2566(3) 0.47665(13) 0.3060(2) 0.0314(7) Uani 1 1 d . . . . .
H13 H 0.171389 0.477830 0.295610 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3196(3) 0.52789(13) 0.3247(2) 0.0326(7) Uani 1 1 d . . . . .
H14 H 0.278234 0.564294 0.325612 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4437(3) 0.52561(12) 0.3420(2) 0.0301(6) Uani 1 1 d . . . . .
H15 H 0.486990 0.560600 0.355829 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7254(3) 0.43411(14) 0.0320(2) 0.0345(7) Uani 1 1 d . . . . .
H16A H 0.795424 0.409075 0.023086 0.052 Uiso 1 1 calc R U . . .
H16B H 0.752373 0.470697 0.060457 0.052 Uiso 1 1 calc R U . . .
H16C H 0.684011 0.442892 -0.025169 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4929(3) 0.44702(13) 0.0953(2) 0.0339(7) Uani 1 1 d . . . . .
H17A H 0.468067 0.453904 0.033206 0.051 Uiso 1 1 calc R U . . .
H17B H 0.516851 0.484212 0.123249 0.051 Uiso 1 1 calc R U . . .
H17C H 0.425403 0.430111 0.125549 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5648(3) 0.33966(13) 0.0253(2) 0.0328(7) Uani 1 1 d . . . . .
H18A H 0.500165 0.317598 0.051637 0.049 Uiso 1 1 calc R U . . .
H18B H 0.630701 0.312993 0.012321 0.049 Uiso 1 1 calc R U . . .
H18C H 0.533197 0.358156 -0.029481 0.049 Uiso 1 1 calc R U . . .
C19 C 0.9552(2) 0.33706(12) 0.15754(19) 0.0257(6) Uani 1 1 d . . . . .
C20 C 1.0478(2) 0.37868(13) 0.1631(2) 0.0299(6) Uani 1 1 d . . . . .
H20 H 1.066017 0.398648 0.217037 0.036 Uiso 1 1 calc R U . . .
C21 C 1.1136(3) 0.39097(15) 0.0897(2) 0.0369(7) Uani 1 1 d . . . . .
H21 H 1.175298 0.419820 0.093614 0.044 Uiso 1 1 calc R U . . .
C22 C 1.0895(3) 0.36145(15) 0.0111(2) 0.0392(8) Uani 1 1 d . . . . .
H22 H 1.135404 0.369609 -0.038389 0.047 Uiso 1 1 calc R U . . .
C23 C 0.9982(3) 0.31991(14) 0.0049(2) 0.0355(7) Uani 1 1 d . . . . .
H23 H 0.981719 0.299376 -0.048776 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9312(3) 0.30843(13) 0.0772(2) 0.0304(6) Uani 1 1 d . . . . .
H24 H 0.867576 0.280571 0.071982 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8593(2) 0.24571(12) 0.26296(18) 0.0234(6) Uani 1 1 d . . . . .
C26 C 0.9480(2) 0.20938(13) 0.2313(2) 0.0295(6) Uani 1 1 d . . . . .
H26 H 1.009100 0.225655 0.197365 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9482(3) 0.14942(13) 0.2487(2) 0.0341(7) Uani 1 1 d . . . . .
H27 H 1.008402 0.125148 0.225641 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8617(3) 0.12519(13) 0.2990(2) 0.0336(7) Uani 1 1 d . . . . .
H28 H 0.864044 0.084647 0.312984 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7711(3) 0.16046(13) 0.3291(2) 0.0318(6) Uani 1 1 d . . . . .
H29 H 0.709517 0.143722 0.362127 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7695(2) 0.21975(12) 0.31138(19) 0.0274(6) Uani 1 1 d . . . . .
H30 H 0.706623 0.243326 0.332331 0.033 Uiso 1 1 calc R U . . .
C31 C 0.4243(2) 0.29552(12) 0.28519(19) 0.0241(6) Uani 1 1 d . . . . .
C32 C 0.3499(2) 0.29927(12) 0.20778(19) 0.0273(6) Uani 1 1 d . . . . .
H32 H 0.354709 0.332773 0.171081 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2691(2) 0.25476(13) 0.1838(2) 0.0302(6) Uani 1 1 d . . . . .
H33 H 0.217116 0.258632 0.132322 0.036 Uiso 1 1 calc R U . . .
C34 C 0.2645(2) 0.20480(13) 0.2351(2) 0.0317(7) Uani 1 1 d . . . . .
H34 H 0.209950 0.174148 0.218529 0.038 Uiso 1 1 calc R U . . .
C35 C 0.3396(3) 0.19956(13) 0.3108(2) 0.0313(6) Uani 1 1 d . . . . .
H35 H 0.337443 0.165035 0.345568 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4181(2) 0.24490(12) 0.3358(2) 0.0284(6) Uani 1 1 d . . . . .
H36 H 0.468209 0.241245 0.388253 0.034 Uiso 1 1 calc R U . . .
C37 C 0.5565(2) 0.34140(11) 0.43335(19) 0.0240(6) Uani 1 1 d . . . . .
C38 C 0.4587(3) 0.34558(12) 0.4871(2) 0.0290(6) Uani 1 1 d . . . . .
H38 H 0.381848 0.356640 0.461730 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4715(3) 0.33402(13) 0.5758(2) 0.0338(7) Uani 1 1 d . . . . .
H39 H 0.403211 0.335849 0.610692 0.041 Uiso 1 1 calc R U . . .
C40 C 0.5844(3) 0.31961(13) 0.6148(2) 0.0353(7) Uani 1 1 d . . . . .
H40 H 0.593470 0.311612 0.676210 0.042 Uiso 1 1 calc R U . . .
C41 C 0.6826(3) 0.31713(13) 0.5632(2) 0.0336(7) Uani 1 1 d . . . . .
H41 H 0.760275 0.308539 0.589539 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6690(2) 0.32708(12) 0.47288(19) 0.0265(6) Uani 1 1 d . . . . .
H42 H 0.737028 0.324089 0.437811 0.032 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 H 1.466(18) . ?
Co1 P1 2.0375(8) . ?
Co1 P2 2.1672(8) . ?
Co1 P3 2.1105(8) . ?
Co1 P4 2.1349(8) . ?
P1 N1 1.702(2) . ?
P1 N2 1.673(2) . ?
P1 C1 1.906(3) . ?
P2 C16 1.835(3) . ?
P2 C17 1.837(3) . ?
P2 C18 1.828(3) . ?
P3 C5 1.853(3) . ?
P3 C19 1.839(3) . ?
P3 C25 1.852(3) . ?
P4 C11 1.842(3) . ?
P4 C31 1.837(3) . ?
P4 C37 1.845(3) . ?
F1 C1 1.344(3) . ?
F2 C1 1.364(3) . ?
F3 C1 1.355(4) . ?
N1 C2 1.475(4) . ?
N1 C4 1.414(4) . ?
N2 C3 1.463(4) . ?
N2 C10 1.421(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.543(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.422(4) . ?
C4 C9 1.403(4) . ?
C5 C6 1.411(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(4) . ?
C10 C15 1.390(4) . ?
C11 C12 1.407(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.399(4) . ?
C19 C24 1.398(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 C30 1.402(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(4) . ?
C31 C36 1.392(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C42 1.393(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(4) . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 H 167.8(14) . . ?
P1 Co1 P2 106.83(3) . . ?
P1 Co1 P3 93.41(3) . . ?
P1 Co1 P4 89.28(3) . . ?
P2 Co1 H 85.3(14) . . ?
P3 Co1 H 79.6(14) . . ?
P3 Co1 P2 119.25(3) . . ?
P3 Co1 P4 126.72(3) . . ?
P4 Co1 H 87.1(14) . . ?
P4 Co1 P2 110.56(3) . . ?
N1 P1 Co1 122.04(9) . . ?
N1 P1 C1 95.68(13) . . ?
N2 P1 Co1 119.34(8) . . ?
N2 P1 N1 91.98(12) . . ?
N2 P1 C1 98.59(12) . . ?
C1 P1 Co1 122.44(10) . . ?
C16 P2 Co1 120.21(11) . . ?
C16 P2 C17 100.21(14) . . ?
C17 P2 Co1 117.68(11) . . ?
C18 P2 Co1 115.75(10) . . ?
C18 P2 C16 99.54(15) . . ?
C18 P2 C17 99.91(15) . . ?
C5 P3 Co1 118.40(9) . . ?
C19 P3 Co1 115.35(9) . . ?
C19 P3 C5 101.75(12) . . ?
C19 P3 C25 102.09(13) . . ?
C25 P3 Co1 116.65(9) . . ?
C25 P3 C5 99.91(12) . . ?
C11 P4 Co1 111.47(9) . . ?
C11 P4 C37 97.15(12) . . ?
C31 P4 Co1 118.89(9) . . ?
C31 P4 C11 104.11(12) . . ?
C31 P4 C37 99.94(12) . . ?
C37 P4 Co1 121.93(9) . . ?
C2 N1 P1 113.51(18) . . ?
C4 N1 P1 126.98(19) . . ?
C4 N1 C2 118.2(2) . . ?
C3 N2 P1 114.48(18) . . ?
C10 N2 P1 124.30(19) . . ?
C10 N2 C3 121.2(2) . . ?
F1 C1 P1 113.1(2) . . ?
F1 C1 F2 105.4(2) . . ?
F1 C1 F3 106.5(3) . . ?
F2 C1 P1 114.8(2) . . ?
F3 C1 P1 111.57(19) . . ?
F3 C1 F2 104.8(2) . . ?
N1 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
N1 C2 C3 108.2(2) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
N2 C3 C2 105.0(2) . . ?
N2 C3 H3A 110.7 . . ?
N2 C3 H3B 110.7 . . ?
C2 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
N1 C4 C5 123.4(3) . . ?
C9 C4 N1 118.0(3) . . ?
C9 C4 C5 118.6(3) . . ?
C4 C5 P3 125.5(2) . . ?
C6 C5 P3 116.8(2) . . ?
C6 C5 C4 117.3(3) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 C5 123.2(3) . . ?
C7 C6 H6 118.4 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.0 . . ?
C8 C9 C4 121.9(3) . . ?
C8 C9 H9 119.0 . . ?
C11 C10 N2 120.3(2) . . ?
C15 C10 N2 119.0(2) . . ?
C15 C10 C11 120.6(3) . . ?
C10 C11 P4 116.6(2) . . ?
C10 C11 C12 117.7(2) . . ?
C12 C11 P4 125.7(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
P2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P3 121.1(2) . . ?
C24 C19 P3 120.2(2) . . ?
C24 C19 C20 118.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
C26 C25 P3 124.3(2) . . ?
C26 C25 C30 117.7(3) . . ?
C30 C25 P3 117.9(2) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 P4 120.4(2) . . ?
C36 C31 P4 121.4(2) . . ?
C36 C31 C32 118.0(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 121.1(3) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 P4 120.2(2) . . ?
C42 C37 P4 121.7(2) . . ?
C42 C37 C38 118.1(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.1(3) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.6(3) . . ?
C41 C42 H42 119.7 . . ?

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 P1 N1 C2 -137.50(17) . . . . ?
Co1 P1 N1 C4 29.2(3) . . . . ?
Co1 P1 N2 C3 152.45(17) . . . . ?
Co1 P1 N2 C10 -29.1(3) . . . . ?
Co1 P3 C5 C4 -4.7(3) . . . . ?
Co1 P3 C5 C6 167.50(18) . . . . ?
Co1 P3 C19 C20 101.6(2) . . . . ?
Co1 P3 C19 C24 -71.1(2) . . . . ?
Co1 P3 C25 C26 145.5(2) . . . . ?
Co1 P3 C25 C30 -37.0(2) . . . . ?
Co1 P4 C11 C10 -50.7(2) . . . . ?
Co1 P4 C11 C12 128.5(2) . . . . ?
Co1 P4 C31 C32 -66.5(2) . . . . ?
Co1 P4 C31 C36 108.6(2) . . . . ?
Co1 P4 C37 C38 167.00(18) . . . . ?
Co1 P4 C37 C42 -14.1(3) . . . . ?
P1 N1 C2 C3 -3.7(3) . . . . ?
P1 N1 C4 C5 0.3(4) . . . . ?
P1 N1 C4 C9 179.9(2) . . . . ?
P1 N2 C3 C2 -28.2(3) . . . . ?
P1 N2 C10 C11 49.7(4) . . . . ?
P1 N2 C10 C15 -133.3(3) . . . . ?
P3 C5 C6 C7 -170.3(2) . . . . ?
P3 C19 C20 C21 -172.7(2) . . . . ?
P3 C19 C24 C23 174.1(2) . . . . ?
P3 C25 C26 C27 176.5(2) . . . . ?
P3 C25 C30 C29 -175.9(2) . . . . ?
P4 C11 C12 C13 -178.5(2) . . . . ?
P4 C31 C32 C33 177.6(2) . . . . ?
P4 C31 C36 C35 -175.8(2) . . . . ?
P4 C37 C38 C39 176.8(2) . . . . ?
P4 C37 C42 C41 -178.8(2) . . . . ?
N1 P1 N2 C3 23.5(2) . . . . ?
N1 P1 N2 C10 -158.1(2) . . . . ?
N1 C2 C3 N2 18.7(3) . . . . ?
N1 C4 C5 P3 -12.0(4) . . . . ?
N1 C4 C5 C6 175.8(3) . . . . ?
N1 C4 C9 C8 -177.5(3) . . . . ?
N2 P1 N1 C2 -10.6(2) . . . . ?
N2 P1 N1 C4 156.1(2) . . . . ?
N2 C10 C11 P4 -5.2(4) . . . . ?
N2 C10 C11 C12 175.6(3) . . . . ?
N2 C10 C15 C14 -176.5(3) . . . . ?
C1 P1 N1 C2 88.2(2) . . . . ?
C1 P1 N1 C4 -105.0(2) . . . . ?
C1 P1 N2 C3 -72.5(2) . . . . ?
C1 P1 N2 C10 105.9(2) . . . . ?
C2 N1 C4 C5 166.5(3) . . . . ?
C2 N1 C4 C9 -13.9(4) . . . . ?
C3 N2 C10 C11 -132.0(3) . . . . ?
C3 N2 C10 C15 45.0(4) . . . . ?
C4 N1 C2 C3 -171.7(2) . . . . ?
C4 C5 C6 C7 2.6(4) . . . . ?
C5 P3 C19 C20 -27.9(3) . . . . ?
C5 P3 C19 C24 159.4(2) . . . . ?
C5 P3 C25 C26 -85.6(3) . . . . ?
C5 P3 C25 C30 91.9(2) . . . . ?
C5 C4 C9 C8 2.1(4) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C7 C8 C9 -2.4(4) . . . . ?
C7 C8 C9 C4 1.1(5) . . . . ?
C9 C4 C5 P3 168.4(2) . . . . ?
C9 C4 C5 C6 -3.8(4) . . . . ?
C10 N2 C3 C2 153.4(3) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C11 P4 C31 C32 58.2(2) . . . . ?
C11 P4 C31 C36 -126.7(2) . . . . ?
C11 P4 C37 C38 46.1(2) . . . . ?
C11 P4 C37 C42 -134.9(2) . . . . ?
C11 C10 C15 C14 0.4(5) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
C13 C14 C15 C10 1.0(5) . . . . ?
C15 C10 C11 P4 178.0(2) . . . . ?
C15 C10 C11 C12 -1.3(4) . . . . ?
C19 P3 C5 C4 122.9(2) . . . . ?
C19 P3 C5 C6 -64.9(2) . . . . ?
C19 P3 C25 C26 18.8(3) . . . . ?
C19 P3 C25 C30 -163.7(2) . . . . ?
C19 C20 C21 C22 -1.2(5) . . . . ?
C20 C19 C24 C23 1.2(4) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C19 -1.4(5) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
C25 P3 C5 C4 -132.5(2) . . . . ?
C25 P3 C5 C6 39.7(2) . . . . ?
C25 P3 C19 C20 -130.9(2) . . . . ?
C25 P3 C19 C24 56.4(2) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C26 C25 C30 C29 1.8(4) . . . . ?
C26 C27 C28 C29 2.8(5) . . . . ?
C27 C28 C29 C30 -2.2(5) . . . . ?
C28 C29 C30 C25 -0.2(4) . . . . ?
C30 C25 C26 C27 -1.1(4) . . . . ?
C31 P4 C11 C10 180.0(2) . . . . ?
C31 P4 C11 C12 -0.8(3) . . . . ?
C31 P4 C37 C38 -59.6(2) . . . . ?
C31 P4 C37 C42 119.3(2) . . . . ?
C31 C32 C33 C34 -2.4(4) . . . . ?
C32 C31 C36 C35 -0.5(4) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
C33 C34 C35 C36 1.0(4) . . . . ?
C34 C35 C36 C31 -1.1(4) . . . . ?
C36 C31 C32 C33 2.3(4) . . . . ?
C37 P4 C11 C10 77.8(2) . . . . ?
C37 P4 C11 C12 -103.0(3) . . . . ?
C37 P4 C31 C32 158.2(2) . . . . ?
C37 P4 C31 C36 -26.6(3) . . . . ?
C37 C38 C39 C40 2.1(4) . . . . ?
C38 C37 C42 C41 0.2(4) . . . . ?
C38 C39 C40 C41 0.0(4) . . . . ?
C39 C40 C41 C42 -1.9(4) . . . . ?
C40 C41 C42 C37 1.9(4) . . . . ?
C42 C37 C38 C39 -2.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Thomas_MCF-4-25
_database_code_depnum_ccdc_archive 'CCDC 2382422'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-07-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H32 Co F3 I2 N2 P3, 2.5(C H2 Cl2)'
_chemical_formula_sum            'C41.50 H37 Cl5 Co F3 I2 N2 P3'
_chemical_formula_weight         1203.62
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   12.5715(6)
_cell_length_b                   13.3397(6)
_cell_length_c                   15.6881(8)
_cell_angle_alpha                87.496(2)
_cell_angle_beta                 73.663(2)
_cell_angle_gamma                62.0810(10)
_cell_volume                     2218.77(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.180
_cell_measurement_theta_min      2.537
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.7162.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1180
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0070
-1.00 0.00 -1.00 0.0060
0.00 -1.00 -1.00 0.0660
0.00 1.00 1.00 0.0740
0.00 1.00 -1.00 0.0060
0.00 -1.00 1.00 0.0080
1.00 1.00 0.00 0.0130
1.00 0.00 1.00 0.0120

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            106560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         2.536
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Photon III MoTXS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_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                9459
_reflns_number_total             10975
_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 (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10975
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+2.9008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F2-C1 = F2C-C1 = F2B-C1 = F1C-C1 = F1-C1 = F1B-C1 = F3C-C1 = F3-C1 = F3B-C1
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3SB) = Uanis(C3S)
4. Rigid body (RIGU) restrains
 Cl5B, Cl6B, C3SB, Cl5S, Cl6S, C3S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P1, F1, F2, F3, F1B, F2B, F3B, F1C, F2C, F3C, C1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as in
{F1B, F2B, F3B}
{Cl1S, Cl2S, C1S} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Cl5B, Cl6B, C3SB}
{Cl1S, Cl2S, C1S} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Cl5S, Cl6S, C3S}
{F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as in
{F1C, F2C, F3C}
6. Others
 1*[Sof(F1)+Sof(F2)+Sof(F3)]+1*[Sof(F1C)+Sof(F2C)+Sof(F3C)]+1*[Sof(F1B)+
 Sof(F2B)+Sof(F3B)]=1 with esd of 0
 1*[Sof(Cl5B)+Sof(Cl6B)+Sof(C3SB)+Sof(H3SA)+Sof(H3SB)]+1*[Sof(Cl5S)+Sof(Cl6S)+
 Sof(C3S)+Sof(H3SC)+Sof(H3SD)]=0.5 with esd of 0
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=FVAR(3)
 Sof(Cl5S)=Sof(Cl6S)=Sof(C3S)=Sof(H3SC)=Sof(H3SD)=FVAR(4)
 Sof(Cl5B)=Sof(Cl6B)=Sof(C3SB)=Sof(H3SA)=Sof(H3SB)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C3SB(H3SA,H3SB), C3S(H3SC,H3SD), C1S(H1SA,H1SB),
 C2S(H2SA,H2SB)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
I1 I 0.46104(2) 0.93622(2) 0.81773(2) 0.02042(4) Uani 1 1 d . . . . .
I2 I 0.67118(2) 0.68505(2) 0.59988(2) 0.02171(4) Uani 1 1 d . . . . .
Co1 Co 0.67821(3) 0.76007(2) 0.75449(2) 0.01732(6) Uani 1 1 d . . . . .
P1 P 0.86277(5) 0.62565(5) 0.73239(4) 0.01910(11) Uani 1 1 d . . . . .
P2 P 0.75916(5) 0.87371(5) 0.69350(4) 0.01748(11) Uani 1 1 d . . . . .
P3 P 0.60631(5) 0.65343(5) 0.84052(4) 0.01778(11) Uani 1 1 d . . . . .
F1 F 0.8908(7) 0.6172(6) 0.8980(4) 0.0441(16) Uani 0.517(3) 1 d D . P A 1
F2 F 0.9814(5) 0.7013(4) 0.8106(4) 0.0352(13) Uani 0.517(3) 1 d D . P A 1
F3 F 1.0646(5) 0.5191(4) 0.7957(6) 0.0314(12) Uani 0.517(3) 1 d D . P A 1
F1B F 0.8982(14) 0.5809(9) 0.8948(7) 0.030(2) Uani 0.277(3) 1 d D . P A 2
F2B F 0.9342(10) 0.7180(7) 0.8473(6) 0.046(2) Uani 0.277(3) 1 d D . P A 2
F3B F 1.0710(11) 0.5450(10) 0.7927(12) 0.044(3) Uani 0.277(3) 1 d D . P A 2
F1C F 0.8584(8) 0.7001(10) 0.8935(5) 0.043(2) Uani 0.206(3) 1 d D . P A 3
F2C F 1.0198(13) 0.6748(11) 0.7874(10) 0.040(3) Uani 0.206(3) 1 d D . P A 3
F3C F 1.0110(12) 0.5280(8) 0.8445(9) 0.059(2) Uani 0.206(3) 1 d D . P A 3
N1 N 0.97734(18) 0.61011(16) 0.63978(13) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.89522(18) 0.48889(16) 0.72465(13) 0.0228(4) Uani 1 1 d . . . . .
C1 C 0.9460(3) 0.6209(2) 0.81795(17) 0.0310(5) Uani 1 1 d D . . . .
C2 C 1.0725(3) 0.4900(2) 0.6112(2) 0.0424(7) Uani 1 1 d . . . . .
H2A H 1.152209 0.475209 0.621956 0.051 Uiso 1 1 calc R U . . .
H2B H 1.089484 0.472712 0.546489 0.051 Uiso 1 1 calc R U . . .
C3 C 1.0222(2) 0.4148(2) 0.66432(18) 0.0314(6) Uani 1 1 d . . . . .
H3A H 1.018239 0.363298 0.623202 0.038 Uiso 1 1 calc R U . . .
H3B H 1.078974 0.367533 0.699457 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9919(2) 0.6934(2) 0.58636(15) 0.0222(5) Uani 1 1 d . . . . .
C5 C 0.9004(2) 0.80930(19) 0.59810(14) 0.0196(4) Uani 1 1 d . . . . .
C6 C 0.9233(2) 0.8820(2) 0.53691(15) 0.0236(5) Uani 1 1 d . . . . .
H6 H 0.860286 0.959407 0.542944 0.028 Uiso 1 1 calc R U . . .
C7 C 1.0347(2) 0.8447(2) 0.46801(16) 0.0267(5) Uani 1 1 d . . . . .
H7 H 1.048016 0.895611 0.427461 0.032 Uiso 1 1 calc R U . . .
C8 C 1.1254(2) 0.7327(2) 0.45950(16) 0.0291(5) Uani 1 1 d . . . . .
H8 H 1.203156 0.706634 0.413616 0.035 Uiso 1 1 calc R U . . .
C9 C 1.1052(2) 0.6574(2) 0.51670(16) 0.0290(5) Uani 1 1 d . . . . .
H9 H 1.168829 0.579998 0.508886 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8170(2) 0.43906(19) 0.76012(15) 0.0208(4) Uani 1 1 d . . . . .
C11 C 0.6865(2) 0.50170(18) 0.80403(14) 0.0199(4) Uani 1 1 d . . . . .
C12 C 0.6172(2) 0.4425(2) 0.82967(15) 0.0229(5) Uani 1 1 d . . . . .
H12 H 0.529016 0.484621 0.857802 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6724(2) 0.3247(2) 0.81553(15) 0.0252(5) Uani 1 1 d . . . . .
H13 H 0.622888 0.286797 0.831482 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8016(2) 0.2638(2) 0.77758(16) 0.0270(5) Uani 1 1 d . . . . .
H14 H 0.841939 0.182805 0.769958 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8723(2) 0.3196(2) 0.75070(16) 0.0255(5) Uani 1 1 d . . . . .
H15 H 0.960914 0.275987 0.725105 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8109(2) 0.92214(18) 0.77376(14) 0.0195(4) Uani 1 1 d . . . . .
C17 C 0.7329(2) 0.9607(2) 0.86190(15) 0.0253(5) Uani 1 1 d . . . . .
H17 H 0.654365 0.960360 0.879789 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7699(2) 0.9994(2) 0.92317(16) 0.0275(5) Uani 1 1 d . . . . .
H18 H 0.715692 1.027004 0.982412 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8855(2) 0.9980(2) 0.89838(16) 0.0247(5) Uani 1 1 d . . . . .
H19 H 0.911408 1.022984 0.940775 0.030 Uiso 1 1 calc R U . . .
C20 C 0.9633(2) 0.9598(2) 0.81116(16) 0.0242(5) Uani 1 1 d . . . . .
H20 H 1.042418 0.959028 0.793851 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9259(2) 0.92259(19) 0.74910(15) 0.0225(5) Uani 1 1 d . . . . .
H21 H 0.979337 0.897329 0.689437 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6573(2) 1.00779(19) 0.65665(14) 0.0195(4) Uani 1 1 d . . . . .
C23 C 0.6452(2) 1.1112(2) 0.68359(15) 0.0238(5) Uani 1 1 d . . . . .
H23 H 0.691126 1.113405 0.721705 0.029 Uiso 1 1 calc R U . . .
C24 C 0.5662(2) 1.2120(2) 0.65507(16) 0.0272(5) Uani 1 1 d . . . . .
H24 H 0.558901 1.282447 0.673345 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4985(2) 1.2096(2) 0.60040(16) 0.0274(5) Uani 1 1 d . . . . .
H25 H 0.443910 1.278464 0.581484 0.033 Uiso 1 1 calc R U . . .
C26 C 0.5102(2) 1.1068(2) 0.57315(16) 0.0275(5) Uani 1 1 d . . . . .
H26 H 0.463706 1.105172 0.535307 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5894(2) 1.0060(2) 0.60072(15) 0.0238(5) Uani 1 1 d . . . . .
H27 H 0.597294 0.935671 0.581445 0.029 Uiso 1 1 calc R U . . .
C28 C 0.6260(2) 0.65514(19) 0.95185(14) 0.0196(4) Uani 1 1 d . . . . .
C29 C 0.6831(2) 0.5545(2) 0.99001(16) 0.0267(5) Uani 1 1 d . . . . .
H29 H 0.711793 0.483081 0.958341 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6984(3) 0.5578(2) 1.07426(17) 0.0306(5) Uani 1 1 d . . . . .
H30 H 0.738992 0.488798 1.099220 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6545(2) 0.6618(2) 1.12179(16) 0.0268(5) Uani 1 1 d . . . . .
H31 H 0.664571 0.664050 1.179327 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5960(2) 0.7619(2) 1.08519(16) 0.0260(5) Uani 1 1 d . . . . .
H32 H 0.564473 0.833151 1.118169 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5831(2) 0.7591(2) 1.00044(15) 0.0240(5) Uani 1 1 d . . . . .
H33 H 0.544644 0.828432 0.975232 0.029 Uiso 1 1 calc R U . . .
C34 C 0.4401(2) 0.69179(19) 0.86286(16) 0.0218(5) Uani 1 1 d . . . . .
C35 C 0.3922(2) 0.6964(2) 0.79190(17) 0.0293(5) Uani 1 1 d . . . . .
H35 H 0.445226 0.681888 0.732216 0.035 Uiso 1 1 calc R U . . .
C36 C 0.2674(3) 0.7221(2) 0.80799(18) 0.0338(6) Uani 1 1 d . . . . .
H36 H 0.235500 0.724237 0.759408 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1889(2) 0.7448(2) 0.89538(18) 0.0300(5) Uani 1 1 d . . . . .
H37 H 0.103039 0.763774 0.906379 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2358(2) 0.7398(2) 0.96579(17) 0.0268(5) Uani 1 1 d . . . . .
H38 H 0.182450 0.754392 1.025374 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3612(2) 0.71351(19) 0.94991(16) 0.0235(5) Uani 1 1 d . . . . .
H39 H 0.393079 0.710357 0.998734 0.028 Uiso 1 1 calc R U . . .
Cl5B Cl 0.4513(13) 0.5097(13) 0.5816(10) 0.123(5) Uani 0.225(3) 1 d D . P B -2
Cl6B Cl 0.6095(12) 0.4812(10) 0.3972(11) 0.074(3) Uani 0.225(3) 1 d D . P B -2
C3SB C 0.4535(13) 0.5309(17) 0.4692(12) 0.073(4) Uani 0.225(3) 1 d D . P B -2
H3SA H 0.402676 0.613157 0.464698 0.087 Uiso 0.225(3) 1 calc R U P B -2
H3SB H 0.414493 0.489945 0.449748 0.087 Uiso 0.225(3) 1 calc R U P B -2
Cl5S Cl 0.3698(15) 0.5274(13) 0.6242(9) 0.102(4) Uani 0.275(3) 1 d D . P C -1
Cl6S Cl 0.5692(10) 0.4601(7) 0.4554(8) 0.115(3) Uani 0.275(3) 1 d D . P C -1
C3S C 0.4375(18) 0.5779(11) 0.5286(12) 0.073(4) Uani 0.275(3) 1 d D . P C -1
H3SC H 0.465030 0.629697 0.547196 0.087 Uiso 0.275(3) 1 calc R U P C -1
H3SD H 0.373902 0.621347 0.497190 0.087 Uiso 0.275(3) 1 calc R U P C -1
Cl1S Cl 0.76944(7) 1.12852(7) 0.40270(4) 0.03868(15) Uani 1 1 d D . . . .
Cl2S Cl 0.77520(7) 0.91488(6) 0.35931(5) 0.04158(16) Uani 1 1 d D . . . .
C1S C 0.7071(3) 1.0631(2) 0.34961(18) 0.0352(6) Uani 1 1 d D . . . .
H1SA H 0.614725 1.098649 0.377046 0.042 Uiso 1 1 calc R U . . .
H1SB H 0.723588 1.075894 0.285652 0.042 Uiso 1 1 calc R U . . .
Cl3S Cl 1.09587(6) 0.10144(6) 0.88688(4) 0.03647(15) Uani 1 1 d . . . . .
Cl4S Cl 1.02833(8) 0.33824(7) 0.92378(6) 0.05095(19) Uani 1 1 d . . . . .
C2S C 1.1502(3) 0.1978(3) 0.9015(2) 0.0444(7) Uani 1 1 d . . . . .
H2SA H 1.187434 0.177853 0.951630 0.053 Uiso 1 1 calc R U . . .
H2SB H 1.216959 0.191085 0.846821 0.053 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
I1 Co1 2.5753(3) . ?
I2 Co1 2.7033(3) . ?
Co1 P1 2.1034(6) . ?
Co1 P2 2.2404(6) . ?
Co1 P3 2.2388(6) . ?
P1 N1 1.6727(19) . ?
P1 N2 1.6744(19) . ?
P1 C1 1.903(3) . ?
P2 C5 1.822(2) . ?
P2 C16 1.831(2) . ?
P2 C22 1.831(2) . ?
P3 C11 1.818(2) . ?
P3 C28 1.834(2) . ?
P3 C34 1.831(2) . ?
F1 C1 1.265(6) . ?
F2 C1 1.329(5) . ?
F3 C1 1.429(6) . ?
F1B C1 1.392(9) . ?
F2B C1 1.321(8) . ?
F3B C1 1.359(11) . ?
F1C C1 1.421(8) . ?
F2C C1 1.397(11) . ?
F3C C1 1.255(9) . ?
N1 C2 1.472(3) . ?
N1 C4 1.412(3) . ?
N2 C3 1.475(3) . ?
N2 C10 1.411(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.410(3) . ?
C4 C9 1.408(3) . ?
C5 C6 1.404(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(3) . ?
C10 C15 1.403(3) . ?
C11 C12 1.402(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(3) . ?
C16 C21 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 C27 1.394(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(3) . ?
C28 C33 1.398(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(3) . ?
C34 C39 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(3) . ?
C39 H39 0.9500 . ?
Cl5B C3SB 1.769(10) . ?
Cl6B C3SB 1.779(10) . ?
C3SB H3SA 0.9900 . ?
C3SB H3SB 0.9900 . ?
Cl5S C3S 1.778(10) . ?
Cl6S C3S 1.784(9) . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
Cl1S C1S 1.772(3) . ?
Cl2S C1S 1.768(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3S C2S 1.763(3) . ?
Cl4S C2S 1.746(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 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
I1 Co1 I2 104.892(12) . . ?
P1 Co1 I1 165.59(2) . . ?
P1 Co1 I2 89.517(19) . . ?
P1 Co1 P2 88.84(2) . . ?
P1 Co1 P3 88.98(2) . . ?
P2 Co1 I1 89.974(18) . . ?
P2 Co1 I2 95.829(18) . . ?
P3 Co1 I1 89.242(18) . . ?
P3 Co1 I2 95.814(18) . . ?
P3 Co1 P2 168.13(3) . . ?
N1 P1 Co1 120.98(7) . . ?
N1 P1 N2 94.64(10) . . ?
N1 P1 C1 98.41(11) . . ?
N2 P1 Co1 121.76(7) . . ?
N2 P1 C1 99.31(11) . . ?
C1 P1 Co1 116.70(8) . . ?
C5 P2 Co1 116.44(8) . . ?
C5 P2 C16 102.89(10) . . ?
C5 P2 C22 103.65(10) . . ?
C16 P2 Co1 110.67(7) . . ?
C16 P2 C22 102.49(10) . . ?
C22 P2 Co1 118.71(7) . . ?
C11 P3 Co1 116.63(7) . . ?
C11 P3 C28 102.46(10) . . ?
C11 P3 C34 102.66(10) . . ?
C28 P3 Co1 110.96(7) . . ?
C34 P3 Co1 118.16(8) . . ?
C34 P3 C28 104.13(10) . . ?
C2 N1 P1 112.59(16) . . ?
C4 N1 P1 129.60(16) . . ?
C4 N1 C2 117.78(19) . . ?
C3 N2 P1 112.22(15) . . ?
C10 N2 P1 129.84(15) . . ?
C10 N2 C3 117.67(19) . . ?
F1 C1 P1 116.1(4) . . ?
F1 C1 F2 111.9(4) . . ?
F1 C1 F3 105.3(5) . . ?
F2 C1 P1 112.1(3) . . ?
F2 C1 F3 101.8(4) . . ?
F3 C1 P1 108.2(4) . . ?
F1B C1 P1 109.2(7) . . ?
F2B C1 P1 117.8(5) . . ?
F2B C1 F1B 104.1(6) . . ?
F2B C1 F3B 107.1(8) . . ?
F3B C1 P1 114.0(8) . . ?
F3B C1 F1B 103.3(9) . . ?
F1C C1 P1 109.7(4) . . ?
F2C C1 P1 108.9(8) . . ?
F2C C1 F1C 97.8(6) . . ?
F3C C1 P1 120.7(5) . . ?
F3C C1 F1C 108.8(7) . . ?
F3C C1 F2C 108.5(9) . . ?
N1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
N1 C2 C3 108.5(2) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
N2 C3 C2 108.58(19) . . ?
N2 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C5 C4 N1 124.2(2) . . ?
C9 C4 N1 117.4(2) . . ?
C9 C4 C5 118.4(2) . . ?
C4 C5 P2 123.85(17) . . ?
C6 C5 P2 117.40(17) . . ?
C6 C5 C4 118.5(2) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(2) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 121.1(2) . . ?
C8 C9 H9 119.5 . . ?
N2 C10 C11 124.2(2) . . ?
C15 C10 N2 117.9(2) . . ?
C15 C10 C11 117.9(2) . . ?
C10 C11 P3 123.38(17) . . ?
C12 C11 P3 117.62(17) . . ?
C12 C11 C10 118.6(2) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.5(2) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.3(2) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.1 . . ?
C14 C15 C10 121.9(2) . . ?
C14 C15 H15 119.1 . . ?
C17 C16 P2 119.65(17) . . ?
C21 C16 P2 121.42(17) . . ?
C21 C16 C17 118.9(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 P2 121.68(18) . . ?
C23 C22 C27 119.1(2) . . ?
C27 C22 P2 119.19(17) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C29 C28 P3 121.50(17) . . ?
C29 C28 C33 118.6(2) . . ?
C33 C28 P3 119.90(17) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(2) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C35 C34 P3 119.77(18) . . ?
C39 C34 P3 121.02(18) . . ?
C39 C34 C35 119.2(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 120.3(2) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
Cl5B C3SB Cl6B 111.7(9) . . ?
Cl5B C3SB H3SA 109.3 . . ?
Cl5B C3SB H3SB 109.3 . . ?
Cl6B C3SB H3SA 109.3 . . ?
Cl6B C3SB H3SB 109.3 . . ?
H3SA C3SB H3SB 107.9 . . ?
Cl5S C3S Cl6S 109.6(9) . . ?
Cl5S C3S H3SC 109.7 . . ?
Cl5S C3S H3SD 109.7 . . ?
Cl6S C3S H3SC 109.7 . . ?
Cl6S C3S H3SD 109.7 . . ?
H3SC C3S H3SD 108.2 . . ?
Cl1S C1S H1SA 109.4 . . ?
Cl1S C1S H1SB 109.4 . . ?
Cl2S C1S Cl1S 111.26(15) . . ?
Cl2S C1S H1SA 109.4 . . ?
Cl2S C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?
Cl3S C2S H2SA 109.3 . . ?
Cl3S C2S H2SB 109.3 . . ?
Cl4S C2S Cl3S 111.46(16) . . ?
Cl4S C2S H2SA 109.3 . . ?
Cl4S C2S H2SB 109.3 . . ?
H2SA C2S H2SB 108.0 . . ?

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 P1 N1 C2 -148.82(18) . . . . ?
Co1 P1 N1 C4 29.1(2) . . . . ?
Co1 P1 N2 C3 148.79(15) . . . . ?
Co1 P1 N2 C10 -25.1(2) . . . . ?
Co1 P2 C5 C4 -31.2(2) . . . . ?
Co1 P2 C5 C6 154.05(15) . . . . ?
Co1 P2 C16 C17 -44.9(2) . . . . ?
Co1 P2 C16 C21 135.72(17) . . . . ?
Co1 P2 C22 C23 128.08(17) . . . . ?
Co1 P2 C22 C27 -51.4(2) . . . . ?
Co1 P3 C11 C10 34.2(2) . . . . ?
Co1 P3 C11 C12 -152.87(15) . . . . ?
Co1 P3 C28 C29 -129.46(18) . . . . ?
Co1 P3 C28 C33 50.71(19) . . . . ?
Co1 P3 C34 C35 57.8(2) . . . . ?
Co1 P3 C34 C39 -124.01(17) . . . . ?
P1 N1 C2 C3 11.6(3) . . . . ?
P1 N1 C4 C5 -6.9(4) . . . . ?
P1 N1 C4 C9 173.54(19) . . . . ?
P1 N2 C3 C2 -13.1(3) . . . . ?
P1 N2 C10 C11 6.5(3) . . . . ?
P1 N2 C10 C15 -173.86(18) . . . . ?
P2 C5 C6 C7 172.25(19) . . . . ?
P2 C16 C17 C18 -178.97(19) . . . . ?
P2 C16 C21 C20 179.99(18) . . . . ?
P2 C22 C23 C24 -179.44(18) . . . . ?
P2 C22 C27 C26 179.00(18) . . . . ?
P3 C11 C12 C13 -171.59(18) . . . . ?
P3 C28 C29 C30 179.2(2) . . . . ?
P3 C28 C33 C32 179.28(18) . . . . ?
P3 C34 C35 C36 178.1(2) . . . . ?
P3 C34 C39 C38 -178.41(18) . . . . ?
N1 P1 N2 C3 17.67(19) . . . . ?
N1 P1 N2 C10 -156.3(2) . . . . ?
N1 C2 C3 N2 0.9(3) . . . . ?
N1 C4 C5 P2 9.3(3) . . . . ?
N1 C4 C5 C6 -176.1(2) . . . . ?
N1 C4 C9 C8 177.9(2) . . . . ?
N2 P1 N1 C2 -17.2(2) . . . . ?
N2 P1 N1 C4 160.8(2) . . . . ?
N2 C10 C11 P3 -12.5(3) . . . . ?
N2 C10 C11 C12 174.7(2) . . . . ?
N2 C10 C15 C14 -175.3(2) . . . . ?
C1 P1 N1 C2 83.0(2) . . . . ?
C1 P1 N1 C4 -99.1(2) . . . . ?
C1 P1 N2 C3 -81.66(19) . . . . ?
C1 P1 N2 C10 104.4(2) . . . . ?
C2 N1 C4 C5 170.9(2) . . . . ?
C2 N1 C4 C9 -8.6(3) . . . . ?
C3 N2 C10 C11 -167.1(2) . . . . ?
C3 N2 C10 C15 12.5(3) . . . . ?
C4 N1 C2 C3 -166.6(2) . . . . ?
C4 C5 C6 C7 -2.8(3) . . . . ?
C5 P2 C16 C17 -169.94(19) . . . . ?
C5 P2 C16 C21 10.6(2) . . . . ?
C5 P2 C22 C23 -101.0(2) . . . . ?
C5 P2 C22 C27 79.59(19) . . . . ?
C5 C4 C9 C8 -1.7(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 1.8(4) . . . . ?
C7 C8 C9 C4 -1.0(4) . . . . ?
C9 C4 C5 P2 -171.19(18) . . . . ?
C9 C4 C5 C6 3.5(3) . . . . ?
C10 N2 C3 C2 161.7(2) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C11 P3 C28 C29 -4.3(2) . . . . ?
C11 P3 C28 C33 175.89(18) . . . . ?
C11 P3 C34 C35 -72.1(2) . . . . ?
C11 P3 C34 C39 106.1(2) . . . . ?
C11 C10 C15 C14 4.4(4) . . . . ?
C11 C12 C13 C14 2.4(4) . . . . ?
C12 C13 C14 C15 -3.1(4) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C15 C10 C11 P3 167.91(17) . . . . ?
C15 C10 C11 C12 -4.9(3) . . . . ?
C16 P2 C5 C4 90.0(2) . . . . ?
C16 P2 C5 C6 -84.73(19) . . . . ?
C16 P2 C22 C23 5.8(2) . . . . ?
C16 P2 C22 C27 -173.61(18) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C17 C16 C21 C20 0.6(3) . . . . ?
C17 C18 C19 C20 1.3(4) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C16 -0.6(4) . . . . ?
C21 C16 C17 C18 0.5(4) . . . . ?
C22 P2 C5 C4 -163.52(19) . . . . ?
C22 P2 C5 C6 21.8(2) . . . . ?
C22 P2 C16 C17 82.7(2) . . . . ?
C22 P2 C16 C21 -96.7(2) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C22 C27 C26 -0.5(3) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C22 0.4(4) . . . . ?
C27 C22 C23 C24 0.0(3) . . . . ?
C28 P3 C11 C10 -87.1(2) . . . . ?
C28 P3 C11 C12 85.76(19) . . . . ?
C28 P3 C34 C35 -178.66(19) . . . . ?
C28 P3 C34 C39 -0.4(2) . . . . ?
C28 C29 C30 C31 1.3(4) . . . . ?
C29 C28 C33 C32 -0.6(3) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C30 C31 C32 C33 -1.2(4) . . . . ?
C31 C32 C33 C28 1.6(4) . . . . ?
C33 C28 C29 C30 -0.9(4) . . . . ?
C34 P3 C11 C10 165.07(19) . . . . ?
C34 P3 C11 C12 -22.0(2) . . . . ?
C34 P3 C28 C29 102.4(2) . . . . ?
C34 P3 C28 C33 -77.4(2) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C35 C34 C39 C38 -0.2(3) . . . . ?
C35 C36 C37 C38 -1.1(4) . . . . ?
C36 C37 C38 C39 0.8(4) . . . . ?
C37 C38 C39 C34 -0.2(4) . . . . ?
C39 C34 C35 C36 -0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT230_Thomas_MCF-4-25     
;
PROBLEM: Hirshfeld Test Diff for    P1       --C1       .        9.0 s.u.  
RESPONSE: Due to slight disorder of carbon of the CF3 group.
Modelling did not improve the refinement.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_Thomas_MCF-4-29
_database_code_depnum_ccdc_archive 'CCDC 2382423'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-07-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H41 Co F3 N2 P3, 2[C4H8O]'
_chemical_formula_sum            'C55 H57 Co F3 N2 O2 P3'
_chemical_formula_weight         986.86
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   24.0754(15)
_cell_length_b                   12.3634(8)
_cell_length_c                   34.026(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10127.9(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9563
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.173
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.0911
_exptl_absorpt_correction_T_min  0.0686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1222 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.7530.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 1.00 0.0510
1.00 0.00 -1.00 0.0320
1.00 0.00 0.00 0.0290
1.00 -1.00 1.00 0.0470
0.00 -1.00 -1.00 0.0400
0.00 1.00 1.00 0.0430
0.00 1.00 0.00 0.0500
0.00 0.00 -1.00 0.0150
0.00 0.00 1.00 0.0170
-1.00 -1.00 -1.00 0.0520
-1.00 0.00 1.00 0.0480
-1.00 0.00 0.00 0.0520
-1.00 1.00 -1.00 0.0570

_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            148292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13678
_reflns_number_total             18568
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.420(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         18568
_refine_ls_number_restraints     925
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.580(15)
 0.420(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 Co1'-HA = Co1-H
 1.5 with sigma of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Ternary CH refined with riding coordinates:
 C2(H2), C2'(H2')
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C10(H10A,H10B), C11(H11A,H11B), C1'(H1'A,H1'B), C10'(H10C,H10D),
 C11'(H11C,H11D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C4'(H4'), C5'(H5'), C6'(H6'), C7'(H7'), C8'(H8'),
 C14'(H14'), C15'(H15'), C16'(H16'), C17'(H17'), C20'(H20'), C21'(H21'),
 C22'(H22'), C23'(H23'), C25'(H25'), C26'(H26'), C27'(H27'), C28'(H28'),
 C29'(H29'), C31'(H31'), C32'(H32'), C33'(H33'), C34'(H34'), C35'(H35'),
 C37'(H37'), C38'(H38'), C39'(H39'), C40'(H40'), C41'(H41'), C43'(H43'),
 C44'(H44'), C45'(H45'), C46'(H46'), C47'(H47')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.28178(3) 0.43584(5) 0.64421(2) 0.02688(18) Uani 1 1 d D . . . .
H H 0.3212(15) 0.411(3) 0.6776(10) 0.020(12) Uiso 1 1 d D . . . .
P1 P 0.22865(5) 0.49811(12) 0.60227(5) 0.0304(4) Uani 1 1 d . . . . .
P2 P 0.35069(6) 0.52651(12) 0.62265(5) 0.0304(3) Uani 1 1 d . . . . .
P3 P 0.22853(5) 0.50995(11) 0.68778(5) 0.0259(4) Uani 1 1 d . . . . .
F1 F 0.26342(14) 0.4055(3) 0.53413(11) 0.0538(10) Uani 1 1 d . . . . .
F2 F 0.18114(14) 0.4702(3) 0.52952(11) 0.0617(10) Uani 1 1 d . . . . .
F3 F 0.19524(16) 0.3221(3) 0.56110(12) 0.0621(11) Uani 1 1 d . . . . .
N1 N 0.24034(18) 0.6214(4) 0.58242(14) 0.0367(12) Uani 1 1 d . . . . .
N2 N 0.16316(17) 0.5297(4) 0.61372(15) 0.0344(11) Uani 1 1 d . . . . .
C1 C 0.3008(2) 0.2904(4) 0.6199(2) 0.0398(14) Uani 1 1 d . . . . .
H1A H 0.293644 0.283030 0.591344 0.048 Uiso 1 1 calc R U . . .
H1B H 0.336488 0.257639 0.628162 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2554(2) 0.2728(4) 0.6447(2) 0.0342(12) Uani 1 1 d . . . . .
H2 H 0.219435 0.258861 0.630960 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2623(2) 0.2151(4) 0.68247(19) 0.0389(14) Uani 1 1 d . . . . .
C4 C 0.3146(2) 0.1844(5) 0.69841(19) 0.0425(15) Uani 1 1 d . . . . .
H4 H 0.348129 0.201648 0.685148 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3154(2) 0.1295(5) 0.7333(2) 0.0513(17) Uani 1 1 d . . . . .
H5 H 0.350413 0.108258 0.743579 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2687(2) 0.1032(5) 0.75439(19) 0.0404(14) Uani 1 1 d . . . . .
H6 H 0.272121 0.069530 0.779380 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2167(3) 0.1258(5) 0.7391(2) 0.0457(15) Uani 1 1 d . . . . .
H7 H 0.183848 0.104277 0.752400 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2144(2) 0.1825(5) 0.7027(2) 0.0438(15) Uani 1 1 d . . . . .
H8 H 0.179080 0.198854 0.691777 0.053 Uiso 1 1 calc R U . . .
C9 C 0.2161(2) 0.4244(5) 0.5553(2) 0.0447(14) Uani 1 1 d . . . . .
C10 C 0.1886(2) 0.6781(6) 0.5720(2) 0.0502(18) Uani 1 1 d . . . . .
H10A H 0.183449 0.677357 0.543104 0.060 Uiso 1 1 calc R U . . .
H10B H 0.190528 0.754370 0.580762 0.060 Uiso 1 1 calc R U . . .
C11 C 0.1392(2) 0.6198(5) 0.5924(2) 0.0446(16) Uani 1 1 d . . . . .
H11A H 0.119891 0.669657 0.610577 0.054 Uiso 1 1 calc R U . . .
H11B H 0.112212 0.593666 0.572578 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2902(2) 0.6534(5) 0.56642(18) 0.0376(14) Uani 1 1 d . . . . .
C13 C 0.3426(2) 0.6161(5) 0.57910(17) 0.0333(13) Uani 1 1 d . . . . .
C14 C 0.3908(3) 0.6518(6) 0.5594(2) 0.0543(18) Uani 1 1 d . . . . .
H14 H 0.425917 0.625539 0.567922 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3891(3) 0.7214(6) 0.5292(2) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.422019 0.742714 0.515973 0.087 Uiso 1 1 calc R U . . .
C16 C 0.3383(3) 0.7607(6) 0.5181(2) 0.061(2) Uani 1 1 d . . . . .
H16 H 0.336885 0.808958 0.496385 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2902(3) 0.7351(6) 0.5361(2) 0.0573(19) Uani 1 1 d . . . . .
H17 H 0.256605 0.770339 0.528906 0.069 Uiso 1 1 calc R U . . .
C18 C 0.13293(19) 0.4741(4) 0.64336(18) 0.0307(12) Uani 1 1 d . . . . .
C19 C 0.1578(2) 0.4609(4) 0.68093(17) 0.0291(12) Uani 1 1 d . . . . .
C20 C 0.12741(19) 0.4033(4) 0.70955(17) 0.0274(12) Uani 1 1 d . . . . .
H20 H 0.144361 0.387826 0.734126 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0740(2) 0.3689(4) 0.70288(17) 0.0303(12) Uani 1 1 d . . . . .
H21 H 0.054068 0.332619 0.723038 0.036 Uiso 1 1 calc R U . . .
C22 C 0.0494(2) 0.3871(5) 0.66707(17) 0.0375(14) Uani 1 1 d . . . . .
H22 H 0.012267 0.364830 0.662308 0.045 Uiso 1 1 calc R U . . .
C23 C 0.08089(19) 0.4401(5) 0.63708(18) 0.0392(14) Uani 1 1 d . . . . .
H23 H 0.064430 0.451526 0.612046 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4071(2) 0.4375(5) 0.60596(19) 0.0387(13) Uani 1 1 d . . . . .
C25 C 0.4501(2) 0.4031(5) 0.63135(19) 0.0423(15) Uani 1 1 d . . . . .
H25 H 0.453667 0.432949 0.656953 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4874(3) 0.3244(5) 0.6181(2) 0.0585(18) Uani 1 1 d . . . . .
H26 H 0.516108 0.300989 0.635249 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4839(3) 0.2790(6) 0.5806(2) 0.0627(19) Uani 1 1 d . . . . .
H27 H 0.509891 0.226897 0.571542 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4391(3) 0.3155(7) 0.5570(3) 0.074(2) Uani 1 1 d . . . . .
H28 H 0.434710 0.285398 0.531458 0.089 Uiso 1 1 calc R U . . .
C29 C 0.4030(3) 0.3900(6) 0.5689(2) 0.0538(17) Uani 1 1 d . . . . .
H29 H 0.373834 0.411411 0.551853 0.065 Uiso 1 1 calc R U . . .
C30 C 0.3864(2) 0.6172(4) 0.65761(16) 0.0291(12) Uani 1 1 d . . . . .
C31 C 0.3956(2) 0.5780(4) 0.69486(17) 0.0307(12) Uani 1 1 d . . . . .
H31 H 0.385304 0.505995 0.701327 0.037 Uiso 1 1 calc R U . . .
C32 C 0.4206(2) 0.6460(5) 0.72379(19) 0.0388(14) Uani 1 1 d . . . . .
H32 H 0.428211 0.618542 0.749315 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4341(2) 0.7541(5) 0.7144(2) 0.0490(16) Uani 1 1 d . . . . .
H33 H 0.449893 0.800563 0.733637 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4242(2) 0.7906(5) 0.6773(2) 0.0550(16) Uani 1 1 d . . . . .
H34 H 0.433715 0.863121 0.670931 0.066 Uiso 1 1 calc R U . . .
C35 C 0.4009(2) 0.7260(4) 0.6487(2) 0.0379(13) Uani 1 1 d . . . . .
H35 H 0.394529 0.754019 0.623110 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2397(2) 0.4917(4) 0.74088(17) 0.0290(12) Uani 1 1 d . . . . .
C37 C 0.2123(2) 0.5553(5) 0.76842(18) 0.0385(13) Uani 1 1 d . . . . .
H37 H 0.188439 0.612390 0.760487 0.046 Uiso 1 1 calc R U . . .
C38 C 0.2210(2) 0.5327(5) 0.80779(19) 0.0414(15) Uani 1 1 d . . . . .
H38 H 0.200756 0.573200 0.826674 0.050 Uiso 1 1 calc R U . . .
C39 C 0.2559(2) 0.4580(5) 0.82065(18) 0.0396(14) Uani 1 1 d . . . . .
H39 H 0.261054 0.448263 0.848098 0.048 Uiso 1 1 calc R U . . .
C40 C 0.2847(2) 0.3942(5) 0.79445(17) 0.0355(14) Uani 1 1 d . . . . .
H40 H 0.309400 0.339553 0.803313 0.043 Uiso 1 1 calc R U . . .
C41 C 0.2762(2) 0.4129(5) 0.75428(18) 0.0309(13) Uani 1 1 d . . . . .
H41 H 0.295955 0.370353 0.735681 0.037 Uiso 1 1 calc R U . . .
C42 C 0.2140(2) 0.6570(4) 0.68589(16) 0.0281(12) Uani 1 1 d . . . . .
C43 C 0.2591(2) 0.7281(4) 0.68385(17) 0.0346(14) Uani 1 1 d . . . . .
H43 H 0.295743 0.699623 0.682890 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2515(3) 0.8394(4) 0.68319(19) 0.0407(15) Uani 1 1 d . . . . .
H44 H 0.282740 0.886182 0.682196 0.049 Uiso 1 1 calc R U . . .
C45 C 0.1995(2) 0.8813(5) 0.68396(18) 0.0422(14) Uani 1 1 d . . . . .
H45 H 0.194399 0.957313 0.682277 0.051 Uiso 1 1 calc R U . . .
C46 C 0.1532(3) 0.8130(5) 0.68724(19) 0.0410(15) Uani 1 1 d . . . . .
H46 H 0.116920 0.842728 0.689279 0.049 Uiso 1 1 calc R U . . .
C47 C 0.1608(2) 0.7001(5) 0.68747(19) 0.0410(15) Uani 1 1 d . . . . .
H47 H 0.129497 0.653361 0.688715 0.049 Uiso 1 1 calc R U . . .
Co1' Co 0.48155(3) 0.06804(6) 0.85880(2) 0.02793(18) Uani 1 1 d D . . . .
HA H 0.4380(19) 0.090(5) 0.8283(14) 0.062(19) Uiso 1 1 d D . . . .
P1' P 0.53375(5) 0.00371(12) 0.90063(5) 0.0293(4) Uani 1 1 d . . . . .
P2' P 0.53439(5) -0.00992(11) 0.81470(5) 0.0256(3) Uani 1 1 d . . . . .
P3' P 0.41120(5) -0.01749(12) 0.88000(5) 0.0307(3) Uani 1 1 d . . . . .
F1' F 0.57059(17) 0.1795(3) 0.94016(12) 0.0671(11) Uani 1 1 d . . . . .
F2' F 0.58348(14) 0.0317(3) 0.97229(11) 0.0620(11) Uani 1 1 d . . . . .
F3' F 0.50092(16) 0.1007(3) 0.96838(11) 0.0643(11) Uani 1 1 d . . . . .
N1' N 0.59882(16) -0.0314(4) 0.88888(14) 0.0314(10) Uani 1 1 d . . . . .
N2' N 0.52091(17) -0.1161(4) 0.92120(15) 0.0365(12) Uani 1 1 d . . . . .
C1' C 0.4657(2) 0.2175(4) 0.88196(19) 0.0384(14) Uani 1 1 d . . . . .
H1'A H 0.430027 0.251365 0.874316 0.046 Uiso 1 1 calc R U . . .
H1'B H 0.474887 0.227432 0.910088 0.046 Uiso 1 1 calc R U . . .
C2' C 0.5094(2) 0.2288(4) 0.85550(19) 0.0377(13) Uani 1 1 d . . . . .
H2' H 0.546068 0.240161 0.868696 0.045 Uiso 1 1 calc R U . . .
C3' C 0.5043(2) 0.2880(4) 0.81804(19) 0.0357(13) Uani 1 1 d . . . . .
C4' C 0.5505(2) 0.3160(4) 0.79784(19) 0.0387(14) Uani 1 1 d . . . . .
H4' H 0.586096 0.297212 0.807719 0.046 Uiso 1 1 calc R U . . .
C5' C 0.5459(3) 0.3719(5) 0.7629(2) 0.0484(15) Uani 1 1 d . . . . .
H5' H 0.578884 0.390114 0.749002 0.058 Uiso 1 1 calc R U . . .
C6' C 0.4960(2) 0.4022(5) 0.7475(2) 0.0469(16) Uani 1 1 d . . . . .
H6' H 0.494084 0.442516 0.723745 0.056 Uiso 1 1 calc R U . . .
C7' C 0.4477(3) 0.3723(5) 0.7674(2) 0.0485(16) Uani 1 1 d . . . . .
H7' H 0.411968 0.388603 0.757092 0.058 Uiso 1 1 calc R U . . .
C8' C 0.4536(2) 0.3183(5) 0.8026(2) 0.0467(16) Uani 1 1 d . . . . .
H8' H 0.421053 0.301012 0.817065 0.056 Uiso 1 1 calc R U . . .
C9' C 0.5481(3) 0.0866(5) 0.94803(19) 0.0453(14) Uani 1 1 d . . . . .
C10' C 0.6195(2) -0.1260(5) 0.91106(19) 0.0418(15) Uani 1 1 d . . . . .
H10C H 0.648404 -0.103030 0.930003 0.050 Uiso 1 1 calc R U . . .
H10D H 0.636089 -0.179296 0.892808 0.050 Uiso 1 1 calc R U . . .
C11' C 0.5713(2) -0.1760(5) 0.9326(2) 0.0452(16) Uani 1 1 d . . . . .
H11C H 0.567564 -0.253257 0.925413 0.054 Uiso 1 1 calc R U . . .
H11D H 0.577107 -0.170980 0.961344 0.054 Uiso 1 1 calc R U . . .
C12' C 0.62967(18) 0.0207(4) 0.85872(19) 0.0306(11) Uani 1 1 d . . . . .
C13' C 0.60578(19) 0.0398(4) 0.82191(16) 0.0254(11) Uani 1 1 d . . . . .
C14' C 0.6359(2) 0.0918(4) 0.79356(17) 0.0276(12) Uani 1 1 d . . . . .
H14' H 0.619854 0.105411 0.768528 0.033 Uiso 1 1 calc R U . . .
C15' C 0.6910(2) 0.1255(4) 0.80160(19) 0.0382(14) Uani 1 1 d . . . . .
H15' H 0.712059 0.163814 0.782523 0.046 Uiso 1 1 calc R U . . .
C16' C 0.7135(2) 0.1008(5) 0.8383(2) 0.0409(14) Uani 1 1 d . . . . .
H16' H 0.751103 0.120030 0.843170 0.049 Uiso 1 1 calc R U . . .
C17' C 0.6865(2) 0.0538(4) 0.86563(19) 0.0375(13) Uani 1 1 d . . . . .
H17' H 0.703566 0.040587 0.890351 0.045 Uiso 1 1 calc R U . . .
C18' C 0.4675(2) -0.1456(6) 0.93795(18) 0.0448(15) Uani 1 1 d . . . . .
C19' C 0.4178(2) -0.1021(5) 0.92386(18) 0.0423(14) Uani 1 1 d . . . . .
C20' C 0.3687(3) -0.1331(6) 0.9429(2) 0.057(2) Uani 1 1 d . . . . .
H20' H 0.334602 -0.102686 0.934290 0.069 Uiso 1 1 calc R U . . .
C21' C 0.3678(3) -0.2056(7) 0.9737(2) 0.080(3) Uani 1 1 d . . . . .
H21' H 0.333558 -0.224362 0.985766 0.096 Uiso 1 1 calc R U . . .
C22' C 0.4171(3) -0.2510(8) 0.9868(2) 0.083(3) Uani 1 1 d . . . . .
H22' H 0.417097 -0.302661 1.007503 0.100 Uiso 1 1 calc R U . . .
C23' C 0.4683(3) -0.2180(6) 0.9683(2) 0.060(2) Uani 1 1 d . . . . .
H23' H 0.502695 -0.246586 0.977300 0.072 Uiso 1 1 calc R U . . .
C24' C 0.52406(18) 0.0075(4) 0.76210(17) 0.0255(11) Uani 1 1 d . . . . .
C25' C 0.4879(2) 0.0891(5) 0.74802(19) 0.0331(13) Uani 1 1 d . . . . .
H25' H 0.467678 0.132569 0.766071 0.040 Uiso 1 1 calc R U . . .
C26' C 0.4820(2) 0.1057(5) 0.70821(19) 0.0420(14) Uani 1 1 d . . . . .
H26' H 0.456742 0.159375 0.699284 0.050 Uiso 1 1 calc R U . . .
C27' C 0.5114(2) 0.0473(5) 0.6811(2) 0.0431(15) Uani 1 1 d . . . . .
H27' H 0.508569 0.064484 0.653979 0.052 Uiso 1 1 calc R U . . .
C28' C 0.5460(2) -0.0388(5) 0.69360(18) 0.0375(13) Uani 1 1 d . . . . .
H28' H 0.563808 -0.084616 0.675055 0.045 Uiso 1 1 calc R U . . .
C29' C 0.5533(2) -0.0542(4) 0.73364(17) 0.0347(13) Uani 1 1 d . . . . .
H29' H 0.578715 -0.107854 0.742327 0.042 Uiso 1 1 calc R U . . .
C30' C 0.5465(2) -0.1565(4) 0.81643(16) 0.0282(12) Uani 1 1 d . . . . .
C31' C 0.5014(2) -0.2272(5) 0.81853(18) 0.0363(14) Uani 1 1 d . . . . .
H31' H 0.465009 -0.197444 0.819279 0.044 Uiso 1 1 calc R U . . .
C32' C 0.5070(3) -0.3366(5) 0.8196(2) 0.0509(17) Uani 1 1 d . . . . .
H32' H 0.475056 -0.381546 0.820663 0.061 Uiso 1 1 calc R U . . .
C33' C 0.5612(3) -0.3834(5) 0.81898(19) 0.0463(15) Uani 1 1 d . . . . .
H33' H 0.566116 -0.459548 0.820542 0.056 Uiso 1 1 calc R U . . .
C34' C 0.6057(3) -0.3154(5) 0.81611(19) 0.0451(15) Uani 1 1 d . . . . .
H34' H 0.641991 -0.345108 0.814808 0.054 Uiso 1 1 calc R U . . .
C35' C 0.5993(2) -0.2056(4) 0.81506(18) 0.0335(14) Uani 1 1 d . . . . .
H35' H 0.631339 -0.161036 0.813350 0.040 Uiso 1 1 calc R U . . .
C36' C 0.3561(2) 0.0754(5) 0.89596(18) 0.0342(13) Uani 1 1 d . . . . .
C37' C 0.3587(3) 0.1263(6) 0.9316(2) 0.062(2) Uani 1 1 d . . . . .
H37' H 0.387625 0.107588 0.949358 0.074 Uiso 1 1 calc R U . . .
C38' C 0.3197(3) 0.2058(7) 0.9429(3) 0.084(3) Uani 1 1 d . . . . .
H38' H 0.321065 0.237818 0.968266 0.100 Uiso 1 1 calc R U . . .
C39' C 0.2782(3) 0.2367(7) 0.9151(3) 0.068(2) Uani 1 1 d . . . . .
H39' H 0.253280 0.294168 0.920766 0.082 Uiso 1 1 calc R U . . .
C40' C 0.2752(2) 0.1845(5) 0.8818(2) 0.0563(18) Uani 1 1 d . . . . .
H40' H 0.245695 0.201428 0.864311 0.068 Uiso 1 1 calc R U . . .
C41' C 0.3133(2) 0.1050(5) 0.87056(19) 0.0395(14) Uani 1 1 d . . . . .
H41' H 0.310107 0.071142 0.845601 0.047 Uiso 1 1 calc R U . . .
C42' C 0.37600(19) -0.1093(4) 0.84587(16) 0.0284(12) Uani 1 1 d . . . . .
C43' C 0.36663(19) -0.0761(4) 0.80737(17) 0.0301(12) Uani 1 1 d . . . . .
H43' H 0.377617 -0.005367 0.799776 0.036 Uiso 1 1 calc R U . . .
C44' C 0.3420(2) -0.1423(5) 0.77991(18) 0.0367(13) Uani 1 1 d . . . . .
H44' H 0.334265 -0.115192 0.754364 0.044 Uiso 1 1 calc R U . . .
C45' C 0.3288(2) -0.2450(5) 0.7890(2) 0.0427(14) Uani 1 1 d . . . . .
H45' H 0.312992 -0.290865 0.769589 0.051 Uiso 1 1 calc R U . . .
C46' C 0.3385(2) -0.2846(5) 0.8270(2) 0.0423(14) Uani 1 1 d . . . . .
H46' H 0.329078 -0.357028 0.833566 0.051 Uiso 1 1 calc R U . . .
C47' C 0.3620(2) -0.2165(4) 0.8551(2) 0.0390(13) Uani 1 1 d . . . . .
H47' H 0.368618 -0.243080 0.880901 0.047 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 H 1.51(2) . ?
Co1 P1 2.0655(17) . ?
Co1 P2 2.1324(15) . ?
Co1 P3 2.1636(16) . ?
Co1 C1 2.032(6) . ?
Co1 C2 2.113(5) . ?
P1 N1 1.691(5) . ?
P1 N2 1.670(4) . ?
P1 C9 1.865(7) . ?
P2 C13 1.860(6) . ?
P2 C24 1.838(6) . ?
P2 C30 1.847(6) . ?
P3 C19 1.822(5) . ?
P3 C36 1.841(6) . ?
P3 C42 1.853(5) . ?
F1 C9 1.367(7) . ?
F2 C9 1.340(7) . ?
F3 C9 1.376(7) . ?
N1 C10 1.472(7) . ?
N1 C12 1.376(7) . ?
N2 C11 1.450(7) . ?
N2 C18 1.421(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.399(8) . ?
C2 H2 1.0000 . ?
C2 C3 1.479(9) . ?
C3 C4 1.421(8) . ?
C3 C8 1.404(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.423(9) . ?
C8 H8 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.555(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.412(8) . ?
C12 C17 1.443(8) . ?
C13 C14 1.411(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.341(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.349(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(8) . ?
C18 C23 1.339(7) . ?
C19 C20 1.411(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.430(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.414(8) . ?
C24 C29 1.393(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.420(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.330(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(7) . ?
C30 C35 1.422(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.428(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.412(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.361(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(8) . ?
C36 C41 1.389(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.322(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(7) . ?
C42 C47 1.389(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.354(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.404(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.408(8) . ?
C47 H47 0.9500 . ?
Co1' HA 1.50(3) . ?
Co1' P1' 2.0584(17) . ?
Co1' P2' 2.1907(16) . ?
Co1' P3' 2.1229(15) . ?
Co1' C1' 2.045(5) . ?
Co1' C2' 2.100(5) . ?
P1' N1' 1.674(4) . ?
P1' N2' 1.668(5) . ?
P1' C9' 1.942(6) . ?
P2' C13' 1.842(5) . ?
P2' C24' 1.820(6) . ?
P2' C30' 1.837(5) . ?
P3' C19' 1.829(6) . ?
P3' C36' 1.838(5) . ?
P3' C42' 1.832(6) . ?
F1' C9' 1.298(7) . ?
F2' C9' 1.366(7) . ?
F3' C9' 1.342(7) . ?
N1' C10' 1.478(7) . ?
N1' C12' 1.421(7) . ?
N2' C11' 1.472(7) . ?
N2' C18' 1.453(7) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C1' C2' 1.392(8) . ?
C2' H2' 1.0000 . ?
C2' C3' 1.475(9) . ?
C3' C4' 1.351(8) . ?
C3' C8' 1.381(8) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.380(9) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.365(8) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.396(9) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.379(9) . ?
C8' H8' 0.9500 . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C10' C11' 1.506(8) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13' 1.398(8) . ?
C12' C17' 1.448(7) . ?
C13' C14' 1.367(7) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.418(7) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.394(8) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.276(8) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.397(8) . ?
C18' C23' 1.367(9) . ?
C19' C20' 1.402(8) . ?
C20' H20' 0.9500 . ?
C20' C21' 1.377(9) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.387(9) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.444(9) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.417(7) . ?
C24' C29' 1.419(8) . ?
C25' H25' 0.9500 . ?
C25' C26' 1.377(8) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.368(9) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.418(8) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.387(8) . ?
C29' H29' 0.9500 . ?
C30' C31' 1.395(7) . ?
C30' C35' 1.409(7) . ?
C31' H31' 0.9500 . ?
C31' C32' 1.359(8) . ?
C32' H32' 0.9500 . ?
C32' C33' 1.427(8) . ?
C33' H33' 0.9500 . ?
C33' C34' 1.366(8) . ?
C34' H34' 0.9500 . ?
C34' C35' 1.367(8) . ?
C35' H35' 0.9500 . ?
C36' C37' 1.369(9) . ?
C36' C41' 1.392(8) . ?
C37' H37' 0.9500 . ?
C37' C38' 1.412(9) . ?
C38' H38' 0.9500 . ?
C38' C39' 1.427(11) . ?
C39' H39' 0.9500 . ?
C39' C40' 1.308(10) . ?
C40' H40' 0.9500 . ?
C40' C41' 1.398(8) . ?
C41' H41' 0.9500 . ?
C42' C43' 1.391(7) . ?
C42' C47' 1.404(7) . ?
C43' H43' 0.9500 . ?
C43' C44' 1.376(8) . ?
C44' H44' 0.9500 . ?
C44' C45' 1.345(8) . ?
C45' H45' 0.9500 . ?
C45' C46' 1.403(9) . ?
C46' H46' 0.9500 . ?
C46' C47' 1.394(8) . ?
C47' H47' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 H 169.8(16) . . ?
P1 Co1 P2 92.76(6) . . ?
P1 Co1 P3 87.05(6) . . ?
P1 Co1 C2 100.09(18) . . ?
P2 Co1 H 83.1(16) . . ?
P2 Co1 P3 118.31(6) . . ?
P3 Co1 H 86.8(16) . . ?
C1 Co1 H 89.0(16) . . ?
C1 Co1 P1 100.8(2) . . ?
C1 Co1 P2 98.58(16) . . ?
C1 Co1 P3 141.98(17) . . ?
C1 Co1 C2 39.4(2) . . ?
C2 Co1 H 89.2(16) . . ?
C2 Co1 P2 137.55(15) . . ?
C2 Co1 P3 102.73(16) . . ?
N1 P1 Co1 120.59(18) . . ?
N1 P1 C9 97.2(3) . . ?
N2 P1 Co1 120.70(19) . . ?
N2 P1 N1 92.3(2) . . ?
N2 P1 C9 99.3(3) . . ?
C9 P1 Co1 120.7(2) . . ?
C13 P2 Co1 120.38(18) . . ?
C24 P2 Co1 111.49(19) . . ?
C24 P2 C13 100.8(3) . . ?
C24 P2 C30 102.6(2) . . ?
C30 P2 Co1 117.38(18) . . ?
C30 P2 C13 101.6(3) . . ?
C19 P3 Co1 108.9(2) . . ?
C19 P3 C36 102.8(2) . . ?
C19 P3 C42 98.4(2) . . ?
C36 P3 Co1 122.27(17) . . ?
C36 P3 C42 100.5(2) . . ?
C42 P3 Co1 120.24(18) . . ?
C10 N1 P1 112.7(4) . . ?
C12 N1 P1 124.3(4) . . ?
C12 N1 C10 120.3(4) . . ?
C11 N2 P1 116.0(4) . . ?
C18 N2 P1 122.4(4) . . ?
C18 N2 C11 121.6(4) . . ?
Co1 C1 H1A 116.2 . . ?
Co1 C1 H1B 116.2 . . ?
H1A C1 H1B 113.2 . . ?
C2 C1 Co1 73.4(3) . . ?
C2 C1 H1A 116.2 . . ?
C2 C1 H1B 116.2 . . ?
Co1 C2 H2 114.9 . . ?
C1 C2 Co1 67.2(3) . . ?
C1 C2 H2 114.9 . . ?
C1 C2 C3 120.8(5) . . ?
C3 C2 Co1 115.7(4) . . ?
C3 C2 H2 114.9 . . ?
C4 C3 C2 124.1(5) . . ?
C8 C3 C2 118.2(5) . . ?
C8 C3 C4 117.6(6) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.0 . . ?
C4 C5 C6 124.1(6) . . ?
C6 C5 H5 118.0 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(6) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.5(6) . . ?
C8 C7 H7 121.2 . . ?
C3 C8 C7 122.4(6) . . ?
C3 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
F1 C9 P1 113.6(4) . . ?
F1 C9 F3 102.9(5) . . ?
F2 C9 P1 117.1(5) . . ?
F2 C9 F1 104.6(5) . . ?
F2 C9 F3 104.7(5) . . ?
F3 C9 P1 112.6(5) . . ?
N1 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
N1 C10 C11 108.6(5) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
N2 C11 C10 106.0(4) . . ?
N2 C11 H11A 110.5 . . ?
N2 C11 H11B 110.5 . . ?
C10 C11 H11A 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N1 C12 C13 124.4(5) . . ?
N1 C12 C17 119.0(5) . . ?
C13 C12 C17 116.6(5) . . ?
C12 C13 P2 122.1(4) . . ?
C14 C13 P2 118.6(4) . . ?
C14 C13 C12 119.3(5) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.6(6) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 117.9(6) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 118.0 . . ?
C17 C16 C15 123.9(7) . . ?
C17 C16 H16 118.0 . . ?
C12 C17 H17 120.4 . . ?
C16 C17 C12 119.3(6) . . ?
C16 C17 H17 120.4 . . ?
N2 C18 C19 118.5(4) . . ?
C23 C18 N2 121.2(6) . . ?
C23 C18 C19 120.2(5) . . ?
C18 C19 P3 118.1(4) . . ?
C20 C19 P3 124.4(4) . . ?
C20 C19 C18 117.3(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(5) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.7(5) . . ?
C23 C22 H22 120.7 . . ?
C18 C23 C22 121.7(6) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 P2 122.2(5) . . ?
C29 C24 P2 118.7(5) . . ?
C29 C24 C25 118.5(6) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(6) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.4(7) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 122.1 . . ?
C26 C27 C28 115.9(7) . . ?
C28 C27 H27 122.1 . . ?
C27 C28 H28 118.6 . . ?
C29 C28 C27 122.8(8) . . ?
C29 C28 H28 118.6 . . ?
C24 C29 H29 119.2 . . ?
C28 C29 C24 121.5(7) . . ?
C28 C29 H29 119.2 . . ?
C31 C30 P2 117.0(4) . . ?
C31 C30 C35 119.4(5) . . ?
C35 C30 P2 123.4(4) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(6) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 118.9(6) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.2(6) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 H35 120.1 . . ?
C34 C35 C30 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
C37 C36 P3 121.5(4) . . ?
C41 C36 P3 120.0(4) . . ?
C41 C36 C37 118.4(6) . . ?
C36 C37 H37 121.1 . . ?
C38 C37 C36 117.8(6) . . ?
C38 C37 H37 121.1 . . ?
C37 C38 H38 118.1 . . ?
C39 C38 C37 123.9(6) . . ?
C39 C38 H38 118.1 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(6) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 121.2 . . ?
C39 C40 C41 117.7(5) . . ?
C41 C40 H40 121.2 . . ?
C36 C41 C40 121.8(6) . . ?
C36 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C43 C42 P3 118.2(4) . . ?
C47 C42 P3 123.3(4) . . ?
C47 C42 C43 118.5(5) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(5) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(6) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(5) . . ?
C47 C46 H46 120.2 . . ?
C42 C47 C46 120.0(5) . . ?
C42 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
P1' Co1' HA 167(2) . . ?
P1' Co1' P2' 87.08(6) . . ?
P1' Co1' P3' 93.42(7) . . ?
P1' Co1' C2' 101.97(17) . . ?
P2' Co1' HA 91(2) . . ?
P3' Co1' HA 77(2) . . ?
P3' Co1' P2' 118.48(6) . . ?
C1' Co1' HA 88(2) . . ?
C1' Co1' P1' 101.34(19) . . ?
C1' Co1' P2' 140.36(18) . . ?
C1' Co1' P3' 99.79(17) . . ?
C1' Co1' C2' 39.2(2) . . ?
C2' Co1' HA 91(2) . . ?
C2' Co1' P2' 101.19(17) . . ?
C2' Co1' P3' 138.10(17) . . ?
N1' P1' Co1' 120.42(19) . . ?
N1' P1' C9' 99.7(3) . . ?
N2' P1' Co1' 121.36(17) . . ?
N2' P1' N1' 92.5(2) . . ?
N2' P1' C9' 98.8(3) . . ?
C9' P1' Co1' 118.6(2) . . ?
C13' P2' Co1' 107.69(17) . . ?
C24' P2' Co1' 122.84(17) . . ?
C24' P2' C13' 102.7(2) . . ?
C24' P2' C30' 99.8(2) . . ?
C30' P2' Co1' 120.28(18) . . ?
C30' P2' C13' 100.2(2) . . ?
C19' P3' Co1' 119.51(19) . . ?
C19' P3' C36' 100.3(3) . . ?
C19' P3' C42' 101.7(3) . . ?
C36' P3' Co1' 111.43(19) . . ?
C42' P3' Co1' 117.53(18) . . ?
C42' P3' C36' 103.9(2) . . ?
C10' N1' P1' 113.5(4) . . ?
C12' N1' P1' 123.0(4) . . ?
C12' N1' C10' 123.4(4) . . ?
C11' N2' P1' 113.9(4) . . ?
C18' N2' P1' 123.5(4) . . ?
C18' N2' C11' 119.9(5) . . ?
Co1' C1' H1'A 116.3 . . ?
Co1' C1' H1'B 116.3 . . ?
H1'A C1' H1'B 113.3 . . ?
C2' C1' Co1' 72.6(3) . . ?
C2' C1' H1'A 116.3 . . ?
C2' C1' H1'B 116.3 . . ?
Co1' C2' H2' 113.0 . . ?
C1' C2' Co1' 68.2(3) . . ?
C1' C2' H2' 113.0 . . ?
C1' C2' C3' 123.1(5) . . ?
C3' C2' Co1' 119.3(4) . . ?
C3' C2' H2' 113.0 . . ?
C4' C3' C2' 119.9(5) . . ?
C4' C3' C8' 117.6(6) . . ?
C8' C3' C2' 122.4(6) . . ?
C3' C4' H4' 119.9 . . ?
C3' C4' C5' 120.1(6) . . ?
C5' C4' H4' 119.9 . . ?
C4' C5' H5' 118.7 . . ?
C6' C5' C4' 122.6(6) . . ?
C6' C5' H5' 118.7 . . ?
C5' C6' H6' 120.8 . . ?
C5' C6' C7' 118.4(6) . . ?
C7' C6' H6' 120.8 . . ?
C6' C7' H7' 121.2 . . ?
C8' C7' C6' 117.6(6) . . ?
C8' C7' H7' 121.2 . . ?
C3' C8' H8' 118.2 . . ?
C7' C8' C3' 123.6(6) . . ?
C7' C8' H8' 118.2 . . ?
F1' C9' P1' 111.7(5) . . ?
F1' C9' F2' 107.7(5) . . ?
F1' C9' F3' 110.1(5) . . ?
F2' C9' P1' 110.5(4) . . ?
F3' C9' P1' 110.3(4) . . ?
F3' C9' F2' 106.3(5) . . ?
N1' C10' H10C 110.0 . . ?
N1' C10' H10D 110.0 . . ?
N1' C10' C11' 108.3(4) . . ?
H10C C10' H10D 108.4 . . ?
C11' C10' H10C 110.0 . . ?
C11' C10' H10D 110.0 . . ?
N2' C11' C10' 107.5(5) . . ?
N2' C11' H11C 110.2 . . ?
N2' C11' H11D 110.2 . . ?
C10' C11' H11C 110.2 . . ?
C10' C11' H11D 110.2 . . ?
H11C C11' H11D 108.5 . . ?
N1' C12' C17' 120.3(5) . . ?
C13' C12' N1' 120.6(4) . . ?
C13' C12' C17' 119.1(5) . . ?
C12' C13' P2' 116.5(4) . . ?
C14' C13' P2' 123.9(4) . . ?
C14' C13' C12' 119.6(5) . . ?
C13' C14' H14' 120.1 . . ?
C13' C14' C15' 119.9(5) . . ?
C15' C14' H14' 120.1 . . ?
C14' C15' H15' 120.9 . . ?
C16' C15' C14' 118.2(6) . . ?
C16' C15' H15' 120.9 . . ?
C15' C16' H16' 118.2 . . ?
C17' C16' C15' 123.7(5) . . ?
C17' C16' H16' 118.2 . . ?
C12' C17' H17' 120.2 . . ?
C16' C17' C12' 119.5(6) . . ?
C16' C17' H17' 120.2 . . ?
C19' C18' N2' 121.8(6) . . ?
C23' C18' N2' 116.6(5) . . ?
C23' C18' C19' 121.6(6) . . ?
C18' C19' P3' 125.1(5) . . ?
C18' C19' C20' 117.3(6) . . ?
C20' C19' P3' 117.4(5) . . ?
C19' C20' H20' 118.6 . . ?
C21' C20' C19' 122.9(6) . . ?
C21' C20' H20' 118.6 . . ?
C20' C21' H21' 120.2 . . ?
C20' C21' C22' 119.6(7) . . ?
C22' C21' H21' 120.2 . . ?
C21' C22' H22' 120.8 . . ?
C21' C22' C23' 118.4(7) . . ?
C23' C22' H22' 120.8 . . ?
C18' C23' C22' 120.2(6) . . ?
C18' C23' H23' 119.9 . . ?
C22' C23' H23' 119.9 . . ?
C25' C24' P2' 120.1(4) . . ?
C25' C24' C29' 117.2(5) . . ?
C29' C24' P2' 122.7(4) . . ?
C24' C25' H25' 119.9 . . ?
C26' C25' C24' 120.1(6) . . ?
C26' C25' H25' 119.9 . . ?
C25' C26' H26' 119.0 . . ?
C27' C26' C25' 122.1(6) . . ?
C27' C26' H26' 119.0 . . ?
C26' C27' H27' 120.0 . . ?
C26' C27' C28' 119.9(6) . . ?
C28' C27' H27' 120.0 . . ?
C27' C28' H28' 120.9 . . ?
C29' C28' C27' 118.1(6) . . ?
C29' C28' H28' 120.9 . . ?
C24' C29' H29' 118.9 . . ?
C28' C29' C24' 122.3(5) . . ?
C28' C29' H29' 118.9 . . ?
C31' C30' P2' 119.8(4) . . ?
C31' C30' C35' 115.7(5) . . ?
C35' C30' P2' 124.5(4) . . ?
C30' C31' H31' 118.4 . . ?
C32' C31' C30' 123.1(5) . . ?
C32' C31' H31' 118.4 . . ?
C31' C32' H32' 120.2 . . ?
C31' C32' C33' 119.7(6) . . ?
C33' C32' H32' 120.2 . . ?
C32' C33' H33' 121.1 . . ?
C34' C33' C32' 117.9(6) . . ?
C34' C33' H33' 121.1 . . ?
C33' C34' H34' 119.1 . . ?
C33' C34' C35' 121.7(6) . . ?
C35' C34' H34' 119.1 . . ?
C30' C35' H35' 119.1 . . ?
C34' C35' C30' 121.9(5) . . ?
C34' C35' H35' 119.1 . . ?
C37' C36' P3' 121.1(5) . . ?
C37' C36' C41' 117.6(5) . . ?
C41' C36' P3' 121.0(5) . . ?
C36' C37' H37' 119.0 . . ?
C36' C37' C38' 122.0(7) . . ?
C38' C37' H37' 119.0 . . ?
C37' C38' H38' 120.9 . . ?
C37' C38' C39' 118.1(7) . . ?
C39' C38' H38' 120.9 . . ?
C38' C39' H39' 120.6 . . ?
C40' C39' C38' 118.8(7) . . ?
C40' C39' H39' 120.6 . . ?
C39' C40' H40' 118.4 . . ?
C39' C40' C41' 123.2(7) . . ?
C41' C40' H40' 118.4 . . ?
C36' C41' C40' 120.0(6) . . ?
C36' C41' H41' 120.0 . . ?
C40' C41' H41' 120.0 . . ?
C43' C42' P3' 119.3(4) . . ?
C43' C42' C47' 116.8(5) . . ?
C47' C42' P3' 123.6(4) . . ?
C42' C43' H43' 118.8 . . ?
C44' C43' C42' 122.3(5) . . ?
C44' C43' H43' 118.8 . . ?
C43' C44' H44' 119.8 . . ?
C45' C44' C43' 120.5(6) . . ?
C45' C44' H44' 119.8 . . ?
C44' C45' H45' 119.9 . . ?
C44' C45' C46' 120.1(6) . . ?
C46' C45' H45' 119.9 . . ?
C45' C46' H46' 120.4 . . ?
C47' C46' C45' 119.3(6) . . ?
C47' C46' H46' 120.4 . . ?
C42' C47' H47' 119.5 . . ?
C46' C47' C42' 120.9(6) . . ?
C46' C47' H47' 119.5 . . ?

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 P1 N1 C10 -147.8(4) . . . . ?
Co1 P1 N1 C12 51.2(6) . . . . ?
Co1 P1 N2 C11 148.0(4) . . . . ?
Co1 P1 N2 C18 -30.3(5) . . . . ?
Co1 P1 C9 F1 -57.8(5) . . . . ?
Co1 P1 C9 F2 -179.9(3) . . . . ?
Co1 P1 C9 F3 58.7(5) . . . . ?
Co1 P2 C13 C12 19.8(6) . . . . ?
Co1 P2 C13 C14 -163.4(4) . . . . ?
Co1 P2 C24 C25 -90.5(5) . . . . ?
Co1 P2 C24 C29 80.1(5) . . . . ?
Co1 P2 C30 C31 42.1(5) . . . . ?
Co1 P2 C30 C35 -133.2(4) . . . . ?
Co1 P3 C19 C18 -55.7(5) . . . . ?
Co1 P3 C19 C20 119.4(5) . . . . ?
Co1 P3 C36 C37 167.5(4) . . . . ?
Co1 P3 C36 C41 -12.6(5) . . . . ?
Co1 P3 C42 C43 -52.3(5) . . . . ?
Co1 P3 C42 C47 129.5(5) . . . . ?
Co1 C1 C2 C3 -107.3(5) . . . . ?
Co1 C2 C3 C4 -70.4(7) . . . . ?
Co1 C2 C3 C8 113.8(5) . . . . ?
P1 N1 C10 C11 14.7(7) . . . . ?
P1 N1 C12 C13 -30.8(9) . . . . ?
P1 N1 C12 C17 152.8(5) . . . . ?
P1 N2 C11 C10 -13.9(7) . . . . ?
P1 N2 C18 C19 50.5(7) . . . . ?
P1 N2 C18 C23 -133.3(5) . . . . ?
P2 C13 C14 C15 -176.1(6) . . . . ?
P2 C24 C25 C26 171.7(4) . . . . ?
P2 C24 C29 C28 -172.2(5) . . . . ?
P2 C30 C31 C32 -177.0(4) . . . . ?
P2 C30 C35 C34 175.7(4) . . . . ?
P3 C19 C20 C21 179.5(4) . . . . ?
P3 C36 C37 C38 176.8(4) . . . . ?
P3 C36 C41 C40 -178.1(4) . . . . ?
P3 C42 C43 C44 -178.6(5) . . . . ?
P3 C42 C47 C46 177.8(5) . . . . ?
N1 P1 N2 C11 20.0(5) . . . . ?
N1 P1 N2 C18 -158.3(5) . . . . ?
N1 P1 C9 F1 74.4(5) . . . . ?
N1 P1 C9 F2 -47.7(5) . . . . ?
N1 P1 C9 F3 -169.2(4) . . . . ?
N1 C10 C11 N2 -0.8(8) . . . . ?
N1 C12 C13 P2 -5.5(9) . . . . ?
N1 C12 C13 C14 177.7(6) . . . . ?
N1 C12 C17 C16 -174.8(7) . . . . ?
N2 P1 N1 C10 -19.7(5) . . . . ?
N2 P1 N1 C12 179.3(5) . . . . ?
N2 P1 C9 F1 167.9(5) . . . . ?
N2 P1 C9 F2 45.8(5) . . . . ?
N2 P1 C9 F3 -75.7(5) . . . . ?
N2 C18 C19 P3 -3.2(7) . . . . ?
N2 C18 C19 C20 -178.7(5) . . . . ?
N2 C18 C23 C22 -178.0(5) . . . . ?
C1 C2 C3 C4 7.3(9) . . . . ?
C1 C2 C3 C8 -168.6(5) . . . . ?
C2 C3 C4 C5 -178.8(6) . . . . ?
C2 C3 C8 C7 179.5(5) . . . . ?
C3 C4 C5 C6 -1.0(10) . . . . ?
C4 C3 C8 C7 3.4(9) . . . . ?
C4 C5 C6 C7 4.6(10) . . . . ?
C5 C6 C7 C8 -4.0(9) . . . . ?
C6 C7 C8 C3 0.1(9) . . . . ?
C8 C3 C4 C5 -2.9(9) . . . . ?
C9 P1 N1 C10 80.0(5) . . . . ?
C9 P1 N1 C12 -81.0(5) . . . . ?
C9 P1 N2 C11 -77.6(5) . . . . ?
C9 P1 N2 C18 104.1(5) . . . . ?
C10 N1 C12 C13 169.5(6) . . . . ?
C10 N1 C12 C17 -6.8(9) . . . . ?
C11 N2 C18 C19 -127.7(6) . . . . ?
C11 N2 C18 C23 48.5(8) . . . . ?
C12 N1 C10 C11 176.5(6) . . . . ?
C12 C13 C14 C15 0.8(11) . . . . ?
C13 P2 C24 C25 140.6(5) . . . . ?
C13 P2 C24 C29 -48.9(5) . . . . ?
C13 P2 C30 C31 175.5(4) . . . . ?
C13 P2 C30 C35 0.2(5) . . . . ?
C13 C12 C17 C16 8.6(10) . . . . ?
C13 C14 C15 C16 1.8(12) . . . . ?
C14 C15 C16 C17 1.2(13) . . . . ?
C15 C16 C17 C12 -6.5(12) . . . . ?
C17 C12 C13 P2 170.9(5) . . . . ?
C17 C12 C13 C14 -5.9(9) . . . . ?
C18 N2 C11 C10 164.4(6) . . . . ?
C18 C19 C20 C21 -5.4(8) . . . . ?
C19 P3 C36 C37 -70.0(5) . . . . ?
C19 P3 C36 C41 109.9(4) . . . . ?
C19 P3 C42 C43 -170.1(5) . . . . ?
C19 P3 C42 C47 11.7(6) . . . . ?
C19 C18 C23 C22 -1.9(9) . . . . ?
C19 C20 C21 C22 2.3(8) . . . . ?
C20 C21 C22 C23 1.2(8) . . . . ?
C21 C22 C23 C18 -1.4(9) . . . . ?
C23 C18 C19 P3 -179.4(4) . . . . ?
C23 C18 C19 C20 5.1(8) . . . . ?
C24 P2 C13 C12 142.8(5) . . . . ?
C24 P2 C13 C14 -40.4(6) . . . . ?
C24 P2 C30 C31 -80.5(4) . . . . ?
C24 P2 C30 C35 104.2(5) . . . . ?
C24 C25 C26 C27 0.4(9) . . . . ?
C25 C24 C29 C28 -1.3(10) . . . . ?
C25 C26 C27 C28 -1.7(10) . . . . ?
C26 C27 C28 C29 1.4(11) . . . . ?
C27 C28 C29 C24 0.0(11) . . . . ?
C29 C24 C25 C26 1.1(9) . . . . ?
C30 P2 C13 C12 -111.8(5) . . . . ?
C30 P2 C13 C14 65.0(5) . . . . ?
C30 P2 C24 C25 36.0(5) . . . . ?
C30 P2 C24 C29 -153.4(5) . . . . ?
C30 C31 C32 C33 2.1(7) . . . . ?
C31 C30 C35 C34 0.4(8) . . . . ?
C31 C32 C33 C34 -1.7(8) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C33 C34 C35 C30 0.0(9) . . . . ?
C35 C30 C31 C32 -1.5(7) . . . . ?
C36 P3 C19 C18 173.2(4) . . . . ?
C36 P3 C19 C20 -11.7(5) . . . . ?
C36 P3 C42 C43 85.1(5) . . . . ?
C36 P3 C42 C47 -93.1(5) . . . . ?
C36 C37 C38 C39 3.5(9) . . . . ?
C37 C36 C41 C40 1.8(8) . . . . ?
C37 C38 C39 C40 -2.5(10) . . . . ?
C38 C39 C40 C41 1.0(9) . . . . ?
C39 C40 C41 C36 -0.7(8) . . . . ?
C41 C36 C37 C38 -3.0(8) . . . . ?
C42 P3 C19 C18 70.4(5) . . . . ?
C42 P3 C19 C20 -114.5(5) . . . . ?
C42 P3 C36 C37 31.3(5) . . . . ?
C42 P3 C36 C41 -148.9(4) . . . . ?
C42 C43 C44 C45 -1.0(10) . . . . ?
C43 C42 C47 C46 -0.4(9) . . . . ?
C43 C44 C45 C46 2.9(10) . . . . ?
C44 C45 C46 C47 -3.6(10) . . . . ?
C45 C46 C47 C42 2.3(10) . . . . ?
C47 C42 C43 C44 -0.3(9) . . . . ?
Co1' P1' N1' C10' -146.9(3) . . . . ?
Co1' P1' N1' C12' 29.3(5) . . . . ?
Co1' P1' N2' C11' 148.9(4) . . . . ?
Co1' P1' N2' C18' -49.9(5) . . . . ?
Co1' P2' C13' C12' 59.2(4) . . . . ?
Co1' P2' C13' C14' -121.6(4) . . . . ?
Co1' P2' C24' C25' 12.3(5) . . . . ?
Co1' P2' C24' C29' -171.2(3) . . . . ?
Co1' P2' C30' C31' 52.0(5) . . . . ?
Co1' P2' C30' C35' -129.3(4) . . . . ?
Co1' P3' C19' C18' -22.5(7) . . . . ?
Co1' P3' C19' C20' 163.1(5) . . . . ?
Co1' P3' C36' C37' -78.9(6) . . . . ?
Co1' P3' C36' C41' 94.3(5) . . . . ?
Co1' P3' C42' C43' -43.2(4) . . . . ?
Co1' P3' C42' C47' 130.8(4) . . . . ?
Co1' C1' C2' C3' 111.6(5) . . . . ?
Co1' C2' C3' C4' -112.4(5) . . . . ?
Co1' C2' C3' C8' 68.7(7) . . . . ?
P1' N1' C10' C11' 10.5(6) . . . . ?
P1' N1' C12' C13' -47.1(7) . . . . ?
P1' N1' C12' C17' 133.4(4) . . . . ?
P1' N2' C11' C10' -17.1(7) . . . . ?
P1' N2' C18' C19' 29.3(8) . . . . ?
P1' N2' C18' C23' -150.5(6) . . . . ?
P2' C13' C14' C15' -178.8(4) . . . . ?
P2' C24' C25' C26' 177.0(4) . . . . ?
P2' C24' C29' C28' -178.6(4) . . . . ?
P2' C30' C31' C32' 179.4(5) . . . . ?
P2' C30' C35' C34' -179.4(5) . . . . ?
P3' C19' C20' C21' 173.0(7) . . . . ?
P3' C36' C37' C38' 173.7(6) . . . . ?
P3' C36' C41' C40' -173.1(4) . . . . ?
P3' C42' C43' C44' 177.9(4) . . . . ?
P3' C42' C47' C46' -175.8(4) . . . . ?
N1' P1' N2' C11' 20.5(5) . . . . ?
N1' P1' N2' C18' -178.2(5) . . . . ?
N1' C10' C11' N2' 3.9(7) . . . . ?
N1' C12' C13' P2' -2.0(7) . . . . ?
N1' C12' C13' C14' 178.8(5) . . . . ?
N1' C12' C17' C16' -179.7(5) . . . . ?
N2' P1' N1' C10' -17.9(4) . . . . ?
N2' P1' N1' C12' 158.3(5) . . . . ?
N2' C18' C19' P3' 7.7(9) . . . . ?
N2' C18' C19' C20' -177.9(6) . . . . ?
N2' C18' C23' C22' 179.6(7) . . . . ?
C1' C2' C3' C4' 165.7(5) . . . . ?
C1' C2' C3' C8' -13.2(9) . . . . ?
C2' C3' C4' C5' -179.6(5) . . . . ?
C2' C3' C8' C7' -179.0(6) . . . . ?
C3' C4' C5' C6' 0.7(9) . . . . ?
C4' C3' C8' C7' 2.0(9) . . . . ?
C4' C5' C6' C7' -1.9(10) . . . . ?
C5' C6' C7' C8' 3.0(9) . . . . ?
C6' C7' C8' C3' -3.2(10) . . . . ?
C8' C3' C4' C5' -0.7(9) . . . . ?
C9' P1' N1' C10' 81.5(4) . . . . ?
C9' P1' N1' C12' -102.3(5) . . . . ?
C9' P1' N2' C11' -79.7(5) . . . . ?
C9' P1' N2' C18' 81.6(5) . . . . ?
C10' N1' C12' C13' 128.7(6) . . . . ?
C10' N1' C12' C17' -50.7(7) . . . . ?
C11' N2' C18' C19' -170.5(6) . . . . ?
C11' N2' C18' C23' 9.7(9) . . . . ?
C12' N1' C10' C11' -165.6(5) . . . . ?
C12' C13' C14' C15' 0.3(8) . . . . ?
C13' P2' C24' C25' -108.7(4) . . . . ?
C13' P2' C24' C29' 67.7(4) . . . . ?
C13' P2' C30' C31' 169.5(5) . . . . ?
C13' P2' C30' C35' -11.7(6) . . . . ?
C13' C12' C17' C16' 0.8(8) . . . . ?
C13' C14' C15' C16' 2.1(8) . . . . ?
C14' C15' C16' C17' -3.2(9) . . . . ?
C15' C16' C17' C12' 1.7(9) . . . . ?
C17' C12' C13' P2' 177.4(4) . . . . ?
C17' C12' C13' C14' -1.8(8) . . . . ?
C18' N2' C11' C10' -179.1(5) . . . . ?
C18' C19' C20' C21' -1.8(11) . . . . ?
C19' P3' C36' C37' 48.6(6) . . . . ?
C19' P3' C36' C41' -138.2(5) . . . . ?
C19' P3' C42' C43' -175.7(4) . . . . ?
C19' P3' C42' C47' -1.7(5) . . . . ?
C19' C18' C23' C22' -0.2(12) . . . . ?
C19' C20' C21' C22' 0.0(14) . . . . ?
C20' C21' C22' C23' 1.7(14) . . . . ?
C21' C22' C23' C18' -1.6(13) . . . . ?
C23' C18' C19' P3' -172.5(6) . . . . ?
C23' C18' C19' C20' 1.9(10) . . . . ?
C24' P2' C13' C12' -169.8(4) . . . . ?
C24' P2' C13' C14' 9.3(5) . . . . ?
C24' P2' C30' C31' -85.6(5) . . . . ?
C24' P2' C30' C35' 93.2(5) . . . . ?
C24' C25' C26' C27' -1.9(8) . . . . ?
C25' C24' C29' C28' -2.0(7) . . . . ?
C25' C26' C27' C28' 4.9(8) . . . . ?
C26' C27' C28' C29' -6.3(8) . . . . ?
C27' C28' C29' C24' 5.0(8) . . . . ?
C29' C24' C25' C26' 0.3(7) . . . . ?
C30' P2' C13' C12' -67.3(4) . . . . ?
C30' P2' C13' C14' 111.9(5) . . . . ?
C30' P2' C24' C25' 148.4(4) . . . . ?
C30' P2' C24' C29' -35.1(4) . . . . ?
C30' C31' C32' C33' 0.8(10) . . . . ?
C31' C30' C35' C34' -0.6(9) . . . . ?
C31' C32' C33' C34' -2.1(10) . . . . ?
C32' C33' C34' C35' 2.0(10) . . . . ?
C33' C34' C35' C30' -0.7(10) . . . . ?
C35' C30' C31' C32' 0.5(9) . . . . ?
C36' P3' C19' C18' -144.5(6) . . . . ?
C36' P3' C19' C20' 41.1(6) . . . . ?
C36' P3' C42' C43' 80.4(4) . . . . ?
C36' P3' C42' C47' -105.6(4) . . . . ?
C36' C37' C38' C39' -3.1(12) . . . . ?
C37' C36' C41' C40' 0.3(9) . . . . ?
C37' C38' C39' C40' 5.4(12) . . . . ?
C38' C39' C40' C41' -5.0(11) . . . . ?
C39' C40' C41' C36' 2.2(10) . . . . ?
C41' C36' C37' C38' 0.3(10) . . . . ?
C42' P3' C19' C18' 108.8(6) . . . . ?
C42' P3' C19' C20' -65.6(6) . . . . ?
C42' P3' C36' C37' 153.6(5) . . . . ?
C42' P3' C36' C41' -33.2(5) . . . . ?
C42' C43' C44' C45' -3.8(8) . . . . ?
C43' C42' C47' C46' -1.6(7) . . . . ?
C43' C44' C45' C46' 2.1(8) . . . . ?
C44' C45' C46' C47' -0.3(8) . . . . ?
C45' C46' C47' C42' 0.1(8) . . . . ?
C47' C42' C43' C44' 3.5(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 698 electrons were 
found in a volume of 3084Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[C4H8O] per 
formula unit which account for 640 electrons per unit 
cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.305 -0.362 0.001 1542.4 349.2 '8 THF'
2 -0.161 -0.612 0.501 1542.4 348.7 '8 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.580(15)
2 0.420(15)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
