# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_2_300
_database_code_depnum_ccdc_archive 'CCDC 2189899'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H80 B2 Co2 Fe2 N26, F6 P, C F3 O3 S'
_chemical_formula_sum            'C81 H84 B2 Co2 F9 Fe2 N26 O5 P S'
_chemical_formula_weight         1986.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.5923(15)
_cell_length_b                   14.4200(17)
_cell_length_c                   15.0541(18)
_cell_angle_alpha                104.622(2)
_cell_angle_beta                 98.102(2)
_cell_angle_gamma                105.808(2)
_cell_volume                     2479.6(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3430
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0440 before and 0.0302 after correction.
The Ratio of minimum to maximum transmission is 0.8558.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12498
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.435
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6283
_reflns_number_total             9052
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9052
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.052
_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)+(0.0913P)²+2.0982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-F1 = C40-F3 = C40-F2
 1.33 with sigma of 0.02
 C40-S1
 1.82 with sigma of 0.02
 S1-O1 = S1-O3 = S1-O2
 1.44 with sigma of 0.02
 C40-O3
 2.56 with sigma of 0.04
 C40-O1
 2.58 with sigma of 0.04
 C40-O2
 2.57 with sigma of 0.04
 O1-O3 \\sim O3-O2 \\sim O1-O2
 with sigma of 0.04
 C40-O1 \\sim C40-O3 \\sim C40-O2
 with sigma of 0.04
 C40-F1 \\sim C40-F3 \\sim C40-F2
 with sigma of 0.02
 F1-F3 \\sim F3-F2 \\sim F2-F1
 with sigma of 0.04
 S1-F1 \\sim S1-F3 \\sim S1-F2
 with sigma of 0.04
 S1-O1 \\sim S1-O3 \\sim S1-O2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C40 \\sim F1 \\sim F3 \\sim F2 \\sim S1 \\sim O1 \\sim O3 \\sim O2: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C40, F1, F3, F2, S1, O1, O3, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, O2, S1, C40, O1, O3, F3, F2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Fixed Sof: C40(0.5) F1(0.5) F3(0.5) F2(0.5) S1(0.5) O1(0.5) O3(0.5) O2(0.5)
6.a Ternary CH refined with riding coordinates:
 B1(H1)
6.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C25(H25), C28(H28), C29(H29), C37(H37), C34(H34), C10(H10),
 C15(H15), C19(H19), C6(H6), C11(H11), C24(H24), C14(H14), C7(H7), C16(H16),
 C22(H22), C36(H36), C17(H17)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C39(H39A,H39B,H39C),
 C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.37274(5) 0.57410(4) 0.68449(3) 0.03578(17) Uani 1 1 d . . . . .
Fe1 Fe 0.53613(5) 0.28442(4) 0.58634(4) 0.03796(18) Uani 1 1 d . . . . .
P1 P 0.500000 1.000000 1.000000 0.0924(9) Uani 1 2 d S . P . .
N5 N 0.4453(3) 0.4611(3) 0.6518(2) 0.0419(8) Uani 1 1 d . . . . .
N2 N 0.5265(3) 0.6805(3) 0.7713(2) 0.0464(9) Uani 1 1 d . . . . .
N9 N 0.5905(3) 0.1670(2) 0.5347(2) 0.0460(9) Uani 1 1 d . . . . .
N8 N 0.4870(3) 0.2231(3) 0.6869(2) 0.0502(9) Uani 1 1 d . . . . .
N3 N 0.2636(3) 0.6611(3) 0.7167(2) 0.0467(9) Uani 1 1 d . . . . .
N6 N 0.6012(3) 0.3785(2) 0.4324(2) 0.0411(8) Uani 1 1 d . . . . .
N4 N 0.2093(3) 0.4724(2) 0.6104(2) 0.0410(8) Uani 1 1 d . . . . .
N1 N 0.3679(3) 0.5552(3) 0.8203(2) 0.0521(9) Uani 1 1 d . . . . .
N10 N 0.6881(3) 0.3600(3) 0.6724(2) 0.0457(9) Uani 1 1 d . . . . .
N12 N 0.6504(3) 0.1374(3) 0.5986(3) 0.0534(10) Uani 1 1 d . . . . .
N11 N 0.5636(4) 0.1891(3) 0.7325(3) 0.0590(11) Uani 1 1 d . . . . .
N13 N 0.7393(3) 0.3059(3) 0.7169(3) 0.0596(11) Uani 1 1 d . . . . .
C3 C 0.4808(3) 0.3954(3) 0.6301(3) 0.0364(9) Uani 1 1 d . . . . .
N7 N 0.2999(4) 0.1806(3) 0.4538(3) 0.0651(11) Uani 1 1 d . . . . .
F4 F 0.4304(5) 0.8877(3) 0.9892(3) 0.145(2) Uani 1 1 d . . . . .
C1 C 0.3883(4) 0.2168(3) 0.5030(3) 0.0470(10) Uani 1 1 d . . . . .
C32 C 0.1215(4) 0.5047(3) 0.6249(3) 0.0478(11) Uani 1 1 d . . . . .
C20 C 0.4541(4) 0.6210(4) 0.8916(3) 0.0565(12) Uani 1 1 d . . . . .
C33 C 0.1512(4) 0.6134(3) 0.6823(3) 0.0499(11) Uani 1 1 d . . . . .
C21 C 0.5425(4) 0.6914(4) 0.8641(3) 0.0556(12) Uani 1 1 d . . . . .
C2 C 0.5790(3) 0.3442(3) 0.4901(3) 0.0373(9) Uani 1 1 d . . . . .
C9 C 0.5819(4) 0.1043(3) 0.4494(3) 0.0511(11) Uani 1 1 d . . . . .
F5 F 0.6081(5) 0.9811(4) 1.0493(3) 0.153(2) Uani 1 1 d . . . . .
C31 C 0.0098(4) 0.4419(4) 0.5887(3) 0.0597(13) Uani 1 1 d . . . . .
H31 H -0.049196 0.467163 0.599925 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6079(4) 0.7394(3) 0.7420(4) 0.0596(13) Uani 1 1 d . . . . .
H25 H 0.598679 0.730678 0.677737 0.072 Uiso 1 1 calc R U . . .
C28 C 0.1868(4) 0.3771(3) 0.5559(3) 0.0494(11) Uani 1 1 d . . . . .
H28 H 0.246909 0.354619 0.542221 0.059 Uiso 1 1 calc R U . . .
C29 C 0.0777(4) 0.3110(3) 0.5191(3) 0.0582(13) Uani 1 1 d . . . . .
H29 H 0.065881 0.244983 0.482683 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3956(5) 0.2057(3) 0.7242(3) 0.0566(13) Uani 1 1 d . . . . .
F6 F 0.4775(5) 1.0377(3) 1.1012(3) 0.1458(19) Uani 1 1 d . . . . .
C30 C -0.0139(4) 0.3422(4) 0.5361(4) 0.0627(13) Uani 1 1 d . . . . .
C37 C 0.2958(4) 0.7576(3) 0.7686(3) 0.0599(13) Uani 1 1 d . . . . .
H37 H 0.372813 0.791624 0.792736 0.072 Uiso 1 1 calc R U . . .
C34 C 0.0723(5) 0.6599(4) 0.6995(4) 0.0694(15) Uani 1 1 d . . . . .
H34 H -0.004357 0.624127 0.675366 0.083 Uiso 1 1 calc R U . . .
C10 C 0.6368(4) 0.0353(3) 0.4602(4) 0.0619(13) Uani 1 1 d . . . . .
H10 H 0.643635 -0.016748 0.412636 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8390(5) 0.3681(5) 0.7715(4) 0.0777(17) Uani 1 1 d . . . . .
H15 H 0.889784 0.349792 0.809190 0.093 Uiso 1 1 calc R U . . .
C19 C 0.4564(6) 0.6197(5) 0.9836(3) 0.0764(16) Uani 1 1 d . . . . .
H19 H 0.515271 0.667018 1.031794 0.092 Uiso 1 1 calc R U . . .
C13 C 0.7603(4) 0.4562(3) 0.7009(3) 0.0518(11) Uani 1 1 d . . . . .
C12 C 0.7372(4) 0.5396(3) 0.6683(4) 0.0648(14) Uani 1 1 d . . . . .
H12A H 0.747011 0.531073 0.604942 0.097 Uiso 1 1 calc R U . . .
H12B H 0.788839 0.603493 0.708835 0.097 Uiso 1 1 calc R U . . .
H12C H 0.660815 0.538100 0.670017 0.097 Uiso 1 1 calc R U . . .
C6 C 0.4132(6) 0.1599(4) 0.7934(4) 0.0737(17) Uani 1 1 d . . . . .
H6 H 0.363349 0.139619 0.830089 0.088 Uiso 1 1 calc R U . . .
C11 C 0.6782(5) 0.0585(3) 0.5534(4) 0.0657(14) Uani 1 1 d . . . . .
H11 H 0.719482 0.024824 0.581596 0.079 Uiso 1 1 calc R U . . .
C8 C 0.5214(5) 0.1101(3) 0.3596(3) 0.0638(14) Uani 1 1 d . . . . .
H8A H 0.442185 0.095665 0.358809 0.096 Uiso 1 1 calc R U . . .
H8B H 0.531429 0.061503 0.307449 0.096 Uiso 1 1 calc R U . . .
H8C H 0.551724 0.176847 0.354706 0.096 Uiso 1 1 calc R U . . .
C24 C 0.7031(5) 0.8110(4) 0.8012(5) 0.0816(18) Uani 1 1 d . . . . .
H24 H 0.756662 0.850500 0.777654 0.098 Uiso 1 1 calc R U . . .
C14 C 0.8549(5) 0.4633(4) 0.7634(4) 0.0732(16) Uani 1 1 d . . . . .
H14 H 0.917054 0.520908 0.793993 0.088 Uiso 1 1 calc R U . . .
C7 C 0.5185(6) 0.1509(4) 0.7966(3) 0.0705(16) Uani 1 1 d . . . . .
H7 H 0.553512 0.122935 0.836566 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2855(5) 0.4875(4) 0.8403(4) 0.0679(14) Uani 1 1 d . . . . .
H16 H 0.225463 0.442382 0.791729 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2940(5) 0.2326(4) 0.6948(4) 0.0759(16) Uani 1 1 d . . . . .
H4A H 0.316078 0.303049 0.698945 0.114 Uiso 1 1 calc R U . . .
H4B H 0.243114 0.219924 0.735443 0.114 Uiso 1 1 calc R U . . .
H4C H 0.256886 0.192483 0.631028 0.114 Uiso 1 1 calc R U . . .
C22 C 0.6395(6) 0.7621(5) 0.9271(4) 0.095(2) Uani 1 1 d . . . . .
H22 H 0.650374 0.767157 0.990807 0.114 Uiso 1 1 calc R U . . .
C18 C 0.3749(6) 0.5509(5) 1.0050(4) 0.0822(18) Uani 1 1 d . . . . .
C36 C 0.2202(5) 0.8106(4) 0.7888(4) 0.0777(17) Uani 1 1 d . . . . .
H36 H 0.246606 0.878128 0.825707 0.093 Uiso 1 1 calc R U . . .
C39 C -0.1349(5) 0.2708(4) 0.5020(5) 0.090(2) Uani 1 1 d . . . . .
H39A H -0.158944 0.247706 0.552611 0.136 Uiso 1 1 calc R U . . .
H39B H -0.138787 0.213737 0.450667 0.136 Uiso 1 1 calc R U . . .
H39C H -0.183577 0.305648 0.481015 0.136 Uiso 1 1 calc R U . . .
C17 C 0.2876(6) 0.4831(5) 0.9319(4) 0.0859(19) Uani 1 1 d . . . . .
H17 H 0.230461 0.434589 0.943836 0.103 Uiso 1 1 calc R U . . .
C35 C 0.1071(6) 0.7620(5) 0.7536(5) 0.0827(18) Uani 1 1 d . . . . .
B1 B 0.6749(6) 0.1953(4) 0.7040(4) 0.0648(16) Uani 1 1 d . . . . .
H1 H 0.719849 0.166894 0.741614 0.078 Uiso 1 1 calc R U . . .
C23 C 0.7186(6) 0.8240(5) 0.8965(5) 0.102(2) Uani 1 1 d . . . . .
C26 C 0.3758(8) 0.5484(6) 1.1053(4) 0.124(3) Uani 1 1 d . . . . .
H26A H 0.450420 0.553941 1.135960 0.185 Uiso 1 1 calc R U . . .
H26B H 0.322980 0.485734 1.104318 0.185 Uiso 1 1 calc R U . . .
H26C H 0.354363 0.603889 1.139022 0.185 Uiso 1 1 calc R U . . .
C38 C 0.0185(7) 0.8147(6) 0.7731(6) 0.137(3) Uani 1 1 d . . . . .
H38A H -0.043132 0.789777 0.718771 0.205 Uiso 1 1 calc R U . . .
H38B H 0.052561 0.886377 0.786734 0.205 Uiso 1 1 calc R U . . .
H38C H -0.009456 0.800869 0.826146 0.205 Uiso 1 1 calc R U . . .
C27 C 0.8225(8) 0.9069(8) 0.9674(7) 0.192(5) Uani 1 1 d . . . . .
H27A H 0.876460 0.876532 0.987941 0.288 Uiso 1 1 calc R U . . .
H27B H 0.798666 0.940645 1.020753 0.288 Uiso 1 1 calc R U . . .
H27C H 0.856821 0.955173 0.937523 0.288 Uiso 1 1 calc R U . . .
C40 C 0.8626(14) 0.2752(13) 1.0008(13) 0.279(3) Uani 0.5 1 d D U P A -1
F1 F 0.7871(15) 0.2779(14) 0.9421(12) 0.288(3) Uani 0.5 1 d D U P A -1
F3 F 0.8552(15) 0.3360(14) 1.0730(11) 0.284(3) Uani 0.5 1 d D U P A -1
F2 F 0.8524(16) 0.1867(13) 1.0003(13) 0.290(3) Uani 0.5 1 d D U P A -1
S1 S 0.9992(9) 0.3360(8) 0.9920(6) 0.269(3) Uani 0.5 1 d D U P A -1
O1 O 1.0203(14) 0.2681(14) 0.9058(11) 0.270(3) Uani 0.5 1 d D U P A -1
O3 O 0.9902(16) 0.4339(11) 1.0007(12) 0.266(4) Uani 0.5 1 d D U P A -1
O2 O 1.0718(15) 0.3252(14) 1.0729(11) 0.269(4) Uani 0.5 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 2.065(4) . ?
Co1 N2 2.113(4) . ?
Co1 N3 2.126(4) . ?
Co1 N6 2.079(3) 2_666 ?
Co1 N4 2.124(3) . ?
Co1 N1 2.136(4) . ?
Fe1 N9 2.014(3) . ?
Fe1 N8 2.024(4) . ?
Fe1 N10 1.995(3) . ?
Fe1 C3 1.920(4) . ?
Fe1 C1 1.930(5) . ?
Fe1 C2 1.931(4) . ?
P1 F4 1.571(4) . ?
P1 F4 1.571(4) 2_677 ?
P1 F5 1.580(5) 2_677 ?
P1 F5 1.580(5) . ?
P1 F6 1.576(4) . ?
P1 F6 1.576(4) 2_677 ?
N5 C3 1.149(5) . ?
N2 C21 1.345(6) . ?
N2 C25 1.344(6) . ?
N9 N12 1.361(5) . ?
N9 C9 1.342(5) . ?
N8 N11 1.373(5) . ?
N8 C5 1.342(6) . ?
N3 C33 1.352(6) . ?
N3 C37 1.329(5) . ?
N6 C2 1.135(5) . ?
N4 C32 1.336(5) . ?
N4 C28 1.340(5) . ?
N1 C20 1.352(6) . ?
N1 C16 1.344(6) . ?
N10 N13 1.374(5) . ?
N10 C13 1.356(5) . ?
N12 C11 1.332(6) . ?
N12 B1 1.537(7) . ?
N11 C7 1.345(6) . ?
N11 B1 1.509(8) . ?
N13 C15 1.334(6) . ?
N13 B1 1.529(7) . ?
N7 C1 1.147(6) . ?
C32 C33 1.500(6) . ?
C32 C31 1.391(6) . ?
C20 C21 1.472(7) . ?
C20 C19 1.387(7) . ?
C33 C34 1.361(7) . ?
C21 C22 1.392(7) . ?
C9 C10 1.386(7) . ?
C9 C8 1.488(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.382(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.364(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(7) . ?
C5 C6 1.390(7) . ?
C5 C4 1.476(8) . ?
C30 C39 1.518(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.393(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.402(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.346(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.372(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.356(8) . ?
C13 C12 1.490(7) . ?
C13 C14 1.373(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.362(8) . ?
C11 H11 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.377(9) . ?
C14 H14 0.9300 . ?
C7 H7 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.394(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.362(9) . ?
C18 C17 1.380(9) . ?
C18 C26 1.518(7) . ?
C36 H36 0.9300 . ?
C36 C35 1.363(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C17 H17 0.9300 . ?
C35 C38 1.532(8) . ?
B1 H1 0.9800 . ?
C23 C27 1.546(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C40 F1 1.219(12) . ?
C40 F3 1.246(13) . ?
C40 F2 1.245(12) . ?
C40 S1 1.745(16) . ?
S1 O1 1.520(12) . ?
S1 O3 1.422(12) . ?
S1 O2 1.484(12) . ?

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
N5 Co1 N2 92.66(13) . . ?
N5 Co1 N3 166.23(13) . . ?
N5 Co1 N6 94.85(13) . 2_666 ?
N5 Co1 N4 91.73(13) . . ?
N5 Co1 N1 90.49(14) . . ?
N2 Co1 N3 98.56(13) . . ?
N2 Co1 N4 173.33(13) . . ?
N2 Co1 N1 76.47(14) . . ?
N3 Co1 N1 84.44(14) . . ?
N6 Co1 N2 93.10(14) 2_666 . ?
N6 Co1 N3 92.50(14) 2_666 . ?
N6 Co1 N4 91.54(13) 2_666 . ?
N6 Co1 N1 168.52(14) 2_666 . ?
N4 Co1 N3 76.43(13) . . ?
N4 Co1 N1 98.47(14) . . ?
N9 Fe1 N8 89.46(14) . . ?
N10 Fe1 N9 90.14(15) . . ?
N10 Fe1 N8 89.48(15) . . ?
C3 Fe1 N9 177.51(15) . . ?
C3 Fe1 N8 92.13(15) . . ?
C3 Fe1 N10 91.79(15) . . ?
C3 Fe1 C1 86.04(17) . . ?
C3 Fe1 C2 86.46(16) . . ?
C1 Fe1 N9 92.00(16) . . ?
C1 Fe1 N8 91.72(17) . . ?
C1 Fe1 N10 177.56(16) . . ?
C1 Fe1 C2 87.18(17) . . ?
C2 Fe1 N9 91.92(15) . . ?
C2 Fe1 N8 178.26(17) . . ?
C2 Fe1 N10 91.57(15) . . ?
F4 P1 F4 180.00(15) . 2_677 ?
F4 P1 F5 88.2(3) 2_677 2_677 ?
F4 P1 F5 88.2(3) . . ?
F4 P1 F5 91.8(3) . 2_677 ?
F4 P1 F5 91.8(3) 2_677 . ?
F4 P1 F6 88.9(2) . 2_677 ?
F4 P1 F6 88.9(2) 2_677 . ?
F4 P1 F6 91.1(2) . . ?
F4 P1 F6 91.1(2) 2_677 2_677 ?
F5 P1 F5 180.0 . 2_677 ?
F6 P1 F5 92.6(3) . 2_677 ?
F6 P1 F5 92.6(3) 2_677 . ?
F6 P1 F5 87.4(3) . . ?
F6 P1 F5 87.4(3) 2_677 2_677 ?
F6 P1 F6 180.0(4) 2_677 . ?
C3 N5 Co1 176.5(3) . . ?
C21 N2 Co1 116.8(3) . . ?
C25 N2 Co1 125.7(3) . . ?
C25 N2 C21 117.6(4) . . ?
N12 N9 Fe1 116.8(3) . . ?
C9 N9 Fe1 136.4(3) . . ?
C9 N9 N12 106.8(4) . . ?
N11 N8 Fe1 116.1(3) . . ?
C5 N8 Fe1 136.8(3) . . ?
C5 N8 N11 107.1(4) . . ?
C33 N3 Co1 116.9(3) . . ?
C37 N3 Co1 125.9(3) . . ?
C37 N3 C33 117.2(4) . . ?
C2 N6 Co1 173.2(3) . 2_666 ?
C32 N4 Co1 116.6(3) . . ?
C32 N4 C28 117.6(4) . . ?
C28 N4 Co1 125.6(3) . . ?
C20 N1 Co1 115.6(3) . . ?
C16 N1 Co1 125.8(3) . . ?
C16 N1 C20 118.6(4) . . ?
N13 N10 Fe1 116.9(3) . . ?
C13 N10 Fe1 136.4(3) . . ?
C13 N10 N13 106.7(4) . . ?
N9 N12 B1 119.4(4) . . ?
C11 N12 N9 109.2(4) . . ?
C11 N12 B1 131.4(4) . . ?
N8 N11 B1 119.9(4) . . ?
C7 N11 N8 108.7(5) . . ?
C7 N11 B1 131.4(5) . . ?
N10 N13 B1 119.2(4) . . ?
C15 N13 N10 108.7(4) . . ?
C15 N13 B1 131.9(4) . . ?
N5 C3 Fe1 176.7(3) . . ?
N7 C1 Fe1 177.1(4) . . ?
N4 C32 C33 115.5(4) . . ?
N4 C32 C31 122.3(4) . . ?
C31 C32 C33 122.2(4) . . ?
N1 C20 C21 115.6(4) . . ?
N1 C20 C19 120.6(5) . . ?
C19 C20 C21 123.8(5) . . ?
N3 C33 C32 114.1(4) . . ?
N3 C33 C34 122.7(4) . . ?
C34 C33 C32 123.2(4) . . ?
N2 C21 C20 115.3(4) . . ?
N2 C21 C22 120.9(5) . . ?
C22 C21 C20 123.8(5) . . ?
N6 C2 Fe1 178.2(4) . . ?
N9 C9 C10 108.7(4) . . ?
N9 C9 C8 124.1(4) . . ?
C10 C9 C8 127.2(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31 119.8 . . ?
N2 C25 H25 118.1 . . ?
N2 C25 C24 123.7(5) . . ?
C24 C25 H25 118.1 . . ?
N4 C28 H28 118.7 . . ?
N4 C28 C29 122.6(4) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
N8 C5 C6 109.2(5) . . ?
N8 C5 C4 124.0(4) . . ?
C6 C5 C4 126.8(5) . . ?
C31 C30 C39 120.9(5) . . ?
C29 C30 C31 116.6(4) . . ?
C29 C30 C39 122.4(5) . . ?
N3 C37 H37 118.3 . . ?
N3 C37 C36 123.5(5) . . ?
C36 C37 H37 118.3 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C9 C10 H10 126.8 . . ?
C11 C10 C9 106.4(4) . . ?
C11 C10 H10 126.8 . . ?
N13 C15 H15 125.4 . . ?
N13 C15 C14 109.3(5) . . ?
C14 C15 H15 125.4 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
N10 C13 C12 124.0(4) . . ?
N10 C13 C14 109.4(4) . . ?
C14 C13 C12 126.6(5) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C6 H6 127.0 . . ?
C7 C6 C5 106.0(5) . . ?
C7 C6 H6 127.0 . . ?
N12 C11 C10 108.9(4) . . ?
N12 C11 H11 125.5 . . ?
C10 C11 H11 125.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C24 H24 120.6 . . ?
C25 C24 C23 118.9(6) . . ?
C23 C24 H24 120.6 . . ?
C15 C14 C13 105.9(5) . . ?
C15 C14 H14 127.0 . . ?
C13 C14 H14 127.0 . . ?
N11 C7 C6 109.0(5) . . ?
N11 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
N1 C16 H16 119.2 . . ?
N1 C16 C17 121.7(5) . . ?
C17 C16 H16 119.2 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C19 C18 C17 117.6(5) . . ?
C19 C18 C26 122.4(6) . . ?
C17 C18 C26 119.9(6) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 C37 119.0(5) . . ?
C35 C36 H36 120.5 . . ?
C30 C39 H39A 109.5 . . ?
C30 C39 H39B 109.5 . . ?
C30 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C34 C35 C38 119.9(6) . . ?
C36 C35 C34 117.9(5) . . ?
C36 C35 C38 122.2(6) . . ?
N12 B1 H1 110.6 . . ?
N11 B1 N12 108.6(4) . . ?
N11 B1 N13 108.9(4) . . ?
N11 B1 H1 110.6 . . ?
N13 B1 N12 107.4(4) . . ?
N13 B1 H1 110.6 . . ?
C24 C23 C27 121.2(7) . . ?
C22 C23 C24 118.3(6) . . ?
C22 C23 C27 120.5(7) . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F1 C40 F3 101.0(16) . . ?
F1 C40 F2 111.3(17) . . ?
F1 C40 S1 114.5(16) . . ?
F3 C40 S1 100.6(13) . . ?
F2 C40 F3 118.8(19) . . ?
F2 C40 S1 110.3(15) . . ?
O1 S1 C40 106.2(9) . . ?
O3 S1 C40 98.7(11) . . ?
O3 S1 O1 125.2(14) . . ?
O3 S1 O2 116.6(11) . . ?
O2 S1 C40 102.9(11) . . ?
O2 S1 O1 104.3(12) . . ?

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 N2 C21 C20 4.8(5) . . . . ?
Co1 N2 C21 C22 -177.8(4) . . . . ?
Co1 N2 C25 C24 176.3(4) . . . . ?
Co1 N3 C33 C32 -0.6(5) . . . . ?
Co1 N3 C33 C34 178.6(4) . . . . ?
Co1 N3 C37 C36 -178.9(4) . . . . ?
Co1 N4 C32 C33 7.3(5) . . . . ?
Co1 N4 C32 C31 -173.1(4) . . . . ?
Co1 N4 C28 C29 171.7(3) . . . . ?
Co1 N1 C20 C21 -4.0(5) . . . . ?
Co1 N1 C20 C19 176.4(4) . . . . ?
Co1 N1 C16 C17 -177.7(4) . . . . ?
Fe1 N9 N12 C11 179.0(3) . . . . ?
Fe1 N9 N12 B1 -1.2(5) . . . . ?
Fe1 N9 C9 C10 -178.5(3) . . . . ?
Fe1 N9 C9 C8 1.0(7) . . . . ?
Fe1 N8 N11 C7 180.0(3) . . . . ?
Fe1 N8 N11 B1 -2.2(5) . . . . ?
Fe1 N8 C5 C6 -179.9(3) . . . . ?
Fe1 N8 C5 C4 -0.4(7) . . . . ?
Fe1 N10 N13 C15 -179.7(3) . . . . ?
Fe1 N10 N13 B1 -4.3(6) . . . . ?
Fe1 N10 C13 C12 -0.1(7) . . . . ?
Fe1 N10 C13 C14 179.6(4) . . . . ?
N2 C21 C22 C23 2.0(10) . . . . ?
N2 C25 C24 C23 0.8(9) . . . . ?
N9 N12 C11 C10 -0.2(6) . . . . ?
N9 N12 B1 N11 59.5(5) . . . . ?
N9 N12 B1 N13 -58.1(6) . . . . ?
N9 C9 C10 C11 -0.2(5) . . . . ?
N8 N11 C7 C6 -0.1(5) . . . . ?
N8 N11 B1 N12 -57.1(5) . . . . ?
N8 N11 B1 N13 59.5(5) . . . . ?
N8 C5 C6 C7 0.2(6) . . . . ?
N3 C33 C34 C35 1.1(8) . . . . ?
N3 C37 C36 C35 -0.3(9) . . . . ?
N4 C32 C33 N3 -4.4(6) . . . . ?
N4 C32 C33 C34 176.3(5) . . . . ?
N4 C32 C31 C30 0.4(7) . . . . ?
N4 C28 C29 C30 1.4(7) . . . . ?
N1 C20 C21 N2 -0.5(6) . . . . ?
N1 C20 C21 C22 -177.7(5) . . . . ?
N1 C20 C19 C18 2.0(9) . . . . ?
N1 C16 C17 C18 1.4(9) . . . . ?
N10 N13 C15 C14 -0.3(6) . . . . ?
N10 N13 B1 N12 61.6(6) . . . . ?
N10 N13 B1 N11 -55.8(6) . . . . ?
N10 C13 C14 C15 0.6(6) . . . . ?
N12 N9 C9 C10 0.0(5) . . . . ?
N12 N9 C9 C8 179.5(4) . . . . ?
N11 N8 C5 C6 -0.3(5) . . . . ?
N11 N8 C5 C4 179.3(4) . . . . ?
N13 N10 C13 C12 179.5(4) . . . . ?
N13 N10 C13 C14 -0.8(5) . . . . ?
N13 C15 C14 C13 -0.2(7) . . . . ?
C32 N4 C28 C29 -3.5(6) . . . . ?
C32 C33 C34 C35 -179.7(5) . . . . ?
C32 C31 C30 C29 -2.5(8) . . . . ?
C32 C31 C30 C39 175.6(5) . . . . ?
C20 N1 C16 C17 -0.6(8) . . . . ?
C20 C21 C22 C23 179.1(6) . . . . ?
C20 C19 C18 C17 -1.3(10) . . . . ?
C20 C19 C18 C26 -179.8(6) . . . . ?
C33 N3 C37 C36 0.1(7) . . . . ?
C33 C32 C31 C30 180.0(5) . . . . ?
C33 C34 C35 C36 -1.2(9) . . . . ?
C33 C34 C35 C38 -179.9(6) . . . . ?
C21 N2 C25 C24 -2.2(7) . . . . ?
C21 C20 C19 C18 -177.6(5) . . . . ?
C21 C22 C23 C24 -3.4(11) . . . . ?
C21 C22 C23 C27 176.1(8) . . . . ?
C9 N9 N12 C11 0.1(5) . . . . ?
C9 N9 N12 B1 179.9(4) . . . . ?
C9 C10 C11 N12 0.2(6) . . . . ?
C31 C32 C33 N3 176.0(4) . . . . ?
C31 C32 C33 C34 -3.2(7) . . . . ?
C25 N2 C21 C20 -176.6(4) . . . . ?
C25 N2 C21 C22 0.8(7) . . . . ?
C25 C24 C23 C22 2.1(11) . . . . ?
C25 C24 C23 C27 -177.5(8) . . . . ?
C28 N4 C32 C33 -177.0(4) . . . . ?
C28 N4 C32 C31 2.6(6) . . . . ?
C28 C29 C30 C31 1.6(8) . . . . ?
C28 C29 C30 C39 -176.4(5) . . . . ?
C5 N8 N11 C7 0.3(5) . . . . ?
C5 N8 N11 B1 178.1(4) . . . . ?
C5 C6 C7 N11 -0.1(6) . . . . ?
C37 N3 C33 C32 -179.7(4) . . . . ?
C37 N3 C33 C34 -0.5(7) . . . . ?
C37 C36 C35 C34 0.8(10) . . . . ?
C37 C36 C35 C38 179.5(7) . . . . ?
C15 N13 B1 N12 -124.3(6) . . . . ?
C15 N13 B1 N11 118.3(6) . . . . ?
C19 C20 C21 N2 179.1(5) . . . . ?
C19 C20 C21 C22 1.9(9) . . . . ?
C19 C18 C17 C16 -0.4(10) . . . . ?
C13 N10 N13 C15 0.6(5) . . . . ?
C13 N10 N13 B1 176.0(4) . . . . ?
C12 C13 C14 C15 -179.7(5) . . . . ?
C11 N12 B1 N11 -120.7(5) . . . . ?
C11 N12 B1 N13 121.7(5) . . . . ?
C8 C9 C10 C11 -179.6(5) . . . . ?
C7 N11 B1 N12 120.2(5) . . . . ?
C7 N11 B1 N13 -123.2(5) . . . . ?
C16 N1 C20 C21 178.6(5) . . . . ?
C16 N1 C20 C19 -1.0(7) . . . . ?
C4 C5 C6 C7 -179.3(5) . . . . ?
B1 N12 C11 C10 180.0(5) . . . . ?
B1 N11 C7 C6 -177.6(5) . . . . ?
B1 N13 C15 C14 -174.8(6) . . . . ?
C26 C18 C17 C16 178.2(6) . . . . ?
F1 C40 S1 O1 -73.2(17) . . . . ?
F1 C40 S1 O3 57.4(16) . . . . ?
F1 C40 S1 O2 177.4(16) . . . . ?
F3 C40 S1 O1 179.4(15) . . . . ?
F3 C40 S1 O3 -50.0(15) . . . . ?
F3 C40 S1 O2 70.1(15) . . . . ?
F2 C40 S1 O1 53.2(17) . . . . ?
F2 C40 S1 O3 -176.2(15) . . . . ?
F2 C40 S1 O2 -56.2(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 368.5 46.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_100
_database_code_depnum_ccdc_archive 'CCDC 2189901'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C78 H80 B2 Co2 Fe2 N26, F6 P, C F3 O3 S, 2(C O)'
_chemical_formula_sum            'C81 H84 B2 Co2 F9 Fe2 N26 O5 P S'
_chemical_formula_weight         1986.95
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.3092(3)
_cell_length_b                   14.2790(3)
_cell_length_c                   14.8291(3)
_cell_angle_alpha                106.390(2)
_cell_angle_beta                 96.544(2)
_cell_angle_gamma                105.982(2)
_cell_volume                     2351.36(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      66.6560
_cell_measurement_theta_min      3.1550
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.457
_exptl_absorpt_coefficient_mu    6.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24996
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.234
_diffrn_reflns_theta_max         67.234
_diffrn_reflns_theta_min         3.176
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  50.00   0.50    2.00    --    0.00  60.00 -86.00   52
  2  ω    -17.00   9.00   0.50    2.00    --    0.00  60.00 -86.00   52
  3  ω     56.00 171.00   0.50    8.00    --   82.70  60.00 -86.00  230
  4  ω     37.00  93.00   0.50    8.00    --   82.70 -60.00 134.00  112
  5  ω    -31.00  37.00   0.50    2.00    --    0.00  82.00 -60.00  136
  6  ω    -84.00 -58.00   0.50    2.00    --    0.00 -60.00 134.00   52
  7  ω    -50.00 -15.00   0.50    2.00    --    0.00 -60.00 134.00   70
  8  ω     -9.00  22.00   0.50    2.00    --    0.00 -60.00 134.00   62
  9  ω    -14.00  33.00   0.50    2.00    --    0.00 -82.00-120.00   94
 10  ω      6.00  48.00   0.50    2.00    --    0.00  77.00 150.00   84
 11  ω    -11.00  14.00   0.50    2.00    --    0.00  82.00-150.00   50
 12  ω      3.00 117.00   0.50    8.00    --   82.70 -82.00 -30.00  228
 13  ω     -7.00 115.00   0.50    8.00    --   82.70 -77.00  30.00  244
 14  ω     99.00 158.00   0.50    8.00    --   82.70  38.00-120.00  118
 15  ω     60.00 170.00   0.50    8.00    --   82.70  38.00-150.00  220
 16  ω     63.00  95.00   0.50    8.00    --   82.70  38.00-120.00   64
 17  ω     65.00 171.00   0.50    8.00    --   82.70  57.00 -60.00  212
 18  ω     71.00 100.00   0.50    8.00    --   82.70 -77.00-150.00   58
 19  ω     39.00  65.00   0.50    8.00    --   82.70 -82.00  60.00   52
 20  ω     45.00 117.00   0.50    8.00    --   82.70 -82.00-150.00  144
 21  ω     79.00 104.00   0.50    8.00    --   82.70 -82.00  60.00   50
 22  ω     78.00 103.00   0.50    8.00    --   82.70 -82.00 -90.00   50
 23  ω     -7.00 113.00   0.50    8.00    --   82.70 -82.00 120.00  240
 24  ω     24.00  70.00   0.50    8.00    --   82.70 -57.00 -30.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6126
_reflns_number_total             8113
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.576
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0981
_refine_ls_restrained_S_all      1.318
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2924
_refine_ls_wR_factor_ref         0.3133
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-O1
 1.44 with sigma of 0.02
 S1-O3
 1.44 with sigma of 0.02
 C40-F4
 1.3 with sigma of 0.02
 C40-F5
 1.3 with sigma of 0.02
 C40-F6
 1.3 with sigma of 0.02
 O2-S1
 1.5 with sigma of 0.02
 O4-C41
 1.45 with sigma of 0.02
 F5-S1
 2.6 with sigma of 0.04
 O3-C40
 2.6 with sigma of 0.04
 S1-F4
 2.6 with sigma of 0.04
 O1-C40
 2.6 with sigma of 0.04
 O2-O3
 2 with sigma of 0.04
 F5-F6
 2 with sigma of 0.04
 F6-F4
 2 with sigma of 0.04
 O2-O1
 2 with sigma of 0.04
 O2-C40
 2.8 with sigma of 0.04
 F4-F5
 2.3 with sigma of 0.04
 S1-C40 \\sim F5-F4
 with sigma of 0.02
 F5-S1 \\sim C40-O1 \\sim O3-O2 \\sim F4-F6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C40) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O2) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F6)
\\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(O4) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(C40) = Uanis(S1) = Uanis(O1) = Uanis(O3) = Uanis(O2) = Uanis(F5) =
Uanis(F4) = Uanis(F6)
Uanis(O4) = Uanis(C41)
4. Rigid body (RIGU) restrains
 S1, C40, O1, F5, F4, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, S1, O1, O3, O2, F5, F4, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S1(0.5) F5(0.5) C40(0.5) O1(0.5) F4(0.5) O3(0.5) O2(0.5) F6(0.5)
6.a Ternary CH refined with riding coordinates:
 B1(H1)
6.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C37(H37), C16(H16), C24(H24), C22(H22), C11(H11), C7(H7), C19(H19),
 C6(H6), C10(H10), C14(H14), C17(H17), C31(H31), C15(H15), C28(H28), C36(H36),
 C34(H34), C29(H29)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C27(H27A,H27B,H27C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C),
 C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.36839(7) 0.57535(6) 0.68333(6) 0.0388(3) Uani 1 1 d . . . . .
Fe1 Fe 0.45784(8) 0.70077(7) 0.41376(7) 0.0435(3) Uani 1 1 d . . . . .
P1 P 0.500000 1.000000 1.000000 0.0773(9) Uani 1 2 d S . P . .
N5 N 0.3873(4) 0.6129(4) 0.5706(4) 0.0436(11) Uani 1 1 d . . . . .
F2 F 0.4191(5) 0.8849(3) 0.9836(3) 0.0931(16) Uani 1 1 d . . . . .
F1 F 0.3930(5) 1.0268(4) 0.9562(3) 0.0927(15) Uani 1 1 d . . . . .
N2 N 0.2179(4) 0.4733(3) 0.6136(3) 0.0411(11) Uani 1 1 d . . . . .
N9 N 0.5081(5) 0.7622(4) 0.3099(4) 0.0560(14) Uani 1 1 d . . . . .
N3 N 0.5148(4) 0.6790(4) 0.7594(4) 0.0483(12) Uani 1 1 d . . . . .
F3 F 0.4744(5) 1.0384(4) 1.1048(3) 0.0889(15) Uani 1 1 d . . . . .
N8 N 0.4026(5) 0.8242(4) 0.4644(4) 0.0524(13) Uani 1 1 d . . . . .
N12 N 0.4320(5) 0.7962(4) 0.2632(4) 0.0603(15) Uani 1 1 d . . . . .
N1 N 0.2748(4) 0.6651(4) 0.7164(4) 0.0462(11) Uani 1 1 d . . . . .
N11 N 0.3413(5) 0.8524(5) 0.3987(4) 0.0589(14) Uani 1 1 d . . . . .
N4 N 0.3581(5) 0.5526(4) 0.8061(4) 0.0518(13) Uani 1 1 d . . . . .
N10 N 0.3011(5) 0.6242(4) 0.3253(4) 0.0482(12) Uani 1 1 d . . . . .
N13 N 0.2509(5) 0.6777(5) 0.2788(4) 0.0596(14) Uani 1 1 d . . . . .
C25 C 0.1985(5) 0.3764(4) 0.5562(4) 0.0441(13) Uani 1 1 d . . . . .
H25 H 0.262293 0.353789 0.542286 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4147(6) 0.8954(5) 0.5503(5) 0.0519(15) Uani 1 1 d . . . . .
C21 C 0.1267(5) 0.5080(5) 0.6276(4) 0.0467(14) Uani 1 1 d . . . . .
C33 C 0.5341(6) 0.6913(5) 0.8540(5) 0.0542(16) Uani 1 1 d . . . . .
C20 C 0.1576(5) 0.6168(5) 0.6848(5) 0.0495(14) Uani 1 1 d . . . . .
C37 C 0.5954(5) 0.7376(5) 0.7257(5) 0.0543(16) Uani 1 1 d . . . . .
H37 H 0.583423 0.728004 0.658805 0.065 Uiso 1 1 calc R U . . .
C32 C 0.4449(7) 0.6183(5) 0.8806(5) 0.0616(18) Uani 1 1 d . . . . .
C23 C -0.0074(6) 0.3400(5) 0.5325(5) 0.0548(16) Uani 1 1 d . . . . .
C16 C 0.3126(6) 0.7652(5) 0.7680(5) 0.0536(16) Uani 1 1 d . . . . .
H16 H 0.393205 0.799491 0.791355 0.064 Uiso 1 1 calc R U . . .
C24 C 0.0882(5) 0.3092(5) 0.5174(4) 0.0481(14) Uani 1 1 d . . . . .
H24 H 0.077355 0.240188 0.479345 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6063(6) 0.7736(4) 0.4959(5) 0.0469(14) Uani 1 1 d . . . . .
C1 C 0.4115(5) 0.6462(4) 0.5087(4) 0.0406(12) Uani 1 1 d . . . . .
C22 C 0.0144(5) 0.4420(5) 0.5875(5) 0.0529(16) Uani 1 1 d . . . . .
H22 H -0.048534 0.467174 0.598084 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4774(8) 0.8344(6) 0.1974(5) 0.072(2) Uani 1 1 d . . . . .
H11 H 0.439924 0.860001 0.154804 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6054(7) 0.7833(5) 0.2727(5) 0.0634(18) Uani 1 1 d . . . . .
C13 C 0.2276(6) 0.5271(5) 0.2930(5) 0.0524(15) Uani 1 1 d . . . . .
C7 C 0.3191(6) 0.9385(5) 0.4441(6) 0.0622(19) Uani 1 1 d . . . . .
H7 H 0.279140 0.973651 0.414140 0.075 Uiso 1 1 calc R U . . .
C19 C 0.0802(6) 0.6698(5) 0.7058(5) 0.0605(18) Uani 1 1 d . . . . .
H19 H -0.000351 0.634488 0.683715 0.073 Uiso 1 1 calc R U . . .
C6 C 0.3618(6) 0.9669(5) 0.5374(6) 0.0571(17) Uani 1 1 d . . . . .
H6 H 0.357360 1.024606 0.586145 0.068 Uiso 1 1 calc R U . . .
C10 C 0.5893(8) 0.8293(6) 0.2034(5) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.643703 0.852639 0.167445 0.079 Uiso 1 1 calc R U . . .
C4 C 0.4788(6) 0.8946(5) 0.6412(5) 0.0577(16) Uani 1 1 d . . . . .
H4A H 0.560963 0.909063 0.639379 0.087 Uiso 1 1 calc R U . . .
H4B H 0.448192 0.826785 0.648565 0.087 Uiso 1 1 calc R U . . .
H4C H 0.469564 0.947594 0.695674 0.087 Uiso 1 1 calc R U . . .
C14 C 0.1337(7) 0.5166(6) 0.2293(5) 0.0660(19) Uani 1 1 d . . . . .
H14 H 0.070658 0.455585 0.195927 0.079 Uiso 1 1 calc R U . . .
C17 C 0.2347(7) 0.8214(5) 0.7884(6) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.263996 0.893195 0.823371 0.080 Uiso 1 1 calc R U . . .
C18 C 0.1192(7) 0.7745(6) 0.7590(6) 0.073(2) Uani 1 1 d . . . . .
C31 C 0.4483(8) 0.6135(6) 0.9719(6) 0.076(2) Uani 1 1 d . . . . .
H31 H 0.510241 0.660326 1.022849 0.092 Uiso 1 1 calc R U . . .
C15 C 0.1497(7) 0.6142(6) 0.2234(5) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.096960 0.632962 0.185752 0.084 Uiso 1 1 calc R U . . .
C28 C 0.2743(7) 0.4797(6) 0.8237(6) 0.0646(19) Uani 1 1 d . . . . .
H28 H 0.212582 0.433335 0.772305 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6932(6) 0.8099(6) 0.7849(6) 0.071(2) Uani 1 1 d . . . . .
H36 H 0.747688 0.849846 0.758561 0.085 Uiso 1 1 calc R U . . .
C27 C -0.1292(6) 0.2672(6) 0.4969(6) 0.066(2) Uani 1 1 d . . . . .
H27A H -0.133264 0.211903 0.438337 0.100 Uiso 1 1 calc R U . . .
H27B H -0.180949 0.304781 0.482761 0.100 Uiso 1 1 calc R U . . .
H27C H -0.152696 0.237292 0.546339 0.100 Uiso 1 1 calc R U . . .
C30 C 0.3601(10) 0.5395(7) 0.9897(6) 0.083(3) Uani 1 1 d . . . . .
C34 C 0.6350(8) 0.7634(7) 0.9154(6) 0.083(3) Uani 1 1 d . . . . .
H34 H 0.648733 0.769053 0.981359 0.100 Uiso 1 1 calc R U . . .
C12 C 0.2515(6) 0.4437(5) 0.3278(6) 0.0599(17) Uani 1 1 d . . . . .
H12A H 0.330611 0.444234 0.324079 0.090 Uiso 1 1 calc R U . . .
H12B H 0.196982 0.376417 0.287314 0.090 Uiso 1 1 calc R U . . .
H12C H 0.242313 0.456183 0.394496 0.090 Uiso 1 1 calc R U . . .
C35 C 0.7151(7) 0.8264(7) 0.8826(7) 0.090(3) Uani 1 1 d . . . . .
C8 C 0.7098(7) 0.7604(6) 0.3056(6) 0.070(2) Uani 1 1 d . . . . .
H8A H 0.738124 0.796655 0.374752 0.105 Uiso 1 1 calc R U . . .
H8B H 0.769644 0.783349 0.271096 0.105 Uiso 1 1 calc R U . . .
H8C H 0.690891 0.685940 0.292878 0.105 Uiso 1 1 calc R U . . .
B1 B 0.3166(8) 0.7889(7) 0.2920(6) 0.064(2) Uani 1 1 d . . . . .
H1 H 0.270480 0.816781 0.252732 0.077 Uiso 1 1 calc R U . . .
C26 C 0.0363(8) 0.8326(7) 0.7828(8) 0.097(3) Uani 1 1 d . . . . .
H26A H -0.012625 0.827097 0.723362 0.146 Uiso 1 1 calc R U . . .
H26B H 0.079402 0.905279 0.818177 0.146 Uiso 1 1 calc R U . . .
H26C H -0.012282 0.803398 0.822611 0.146 Uiso 1 1 calc R U . . .
C29 C 0.2764(9) 0.4710(7) 0.9155(6) 0.083(3) Uani 1 1 d . . . . .
H29 H 0.218996 0.417028 0.925337 0.100 Uiso 1 1 calc R U . . .
C38 C 0.3604(12) 0.5340(9) 1.0925(6) 0.112(4) Uani 1 1 d . . . . .
H38A H 0.434704 0.529629 1.119162 0.168 Uiso 1 1 calc R U . . .
H38B H 0.297989 0.472868 1.090192 0.168 Uiso 1 1 calc R U . . .
H38C H 0.348517 0.596034 1.133333 0.168 Uiso 1 1 calc R U . . .
C39 C 0.8203(10) 0.9109(12) 0.9495(9) 0.165(7) Uani 1 1 d . . . . .
H39A H 0.885871 0.916918 0.917171 0.247 Uiso 1 1 calc R U . . .
H39B H 0.839154 0.893955 1.007702 0.247 Uiso 1 1 calc R U . . .
H39C H 0.804213 0.976432 0.966852 0.247 Uiso 1 1 calc R U . . .
N7 N 0.6958(5) 0.8144(4) 0.5453(4) 0.0570(14) Uani 1 1 d . . . . .
N6 N 0.4463(4) 0.4762(4) 0.6525(4) 0.0435(11) Uani 1 1 d . U . . .
C2 C 0.5142(5) 0.5901(5) 0.3684(4) 0.0457(14) Uani 1 1 d . . . . .
S1 S -0.0173(19) 0.3153(17) -0.0083(14) 0.3300(13) Uani 0.5 1 d D U P . .
F5 F -0.019(3) 0.1488(19) -0.105(2) 0.3300(13) Uani 0.5 1 d D U P . .
C40 C 0.039(3) 0.243(2) -0.1091(18) 0.3300(13) Uani 0.5 1 d D U P . .
O1 O 0.028(4) 0.409(2) -0.015(2) 0.3300(13) Uani 0.5 1 d D U P . .
F4 F 0.137(2) 0.246(3) -0.051(2) 0.3300(13) Uani 0.5 1 d D U P . .
O3 O -0.124(2) 0.308(4) 0.018(3) 0.3300(13) Uani 0.5 1 d D U P . .
O2 O 0.067(3) 0.322(3) 0.077(2) 0.3300(13) Uani 0.5 1 d D U P . .
F6 F 0.041(3) 0.197(3) -0.2070(17) 0.3300(13) Uani 0.5 1 d D U P . .
O4 O 0.9186(14) 0.9299(12) 0.6350(11) 0.229(3) Uani 1 1 d D U . . .
C41 C 0.955(2) 0.9795(19) 0.5642(16) 0.229(3) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.913(6) . ?
Co1 N2 1.962(5) . ?
Co1 N3 1.958(5) . ?
Co1 N1 1.949(5) . ?
Co1 N4 1.949(6) . ?
Co1 N6 1.902(5) . ?
Fe1 N9 2.050(6) . ?
Fe1 N8 2.040(5) . ?
Fe1 N10 2.023(5) . ?
Fe1 C3 1.907(7) . ?
Fe1 C1 1.863(6) . ?
Fe1 C2 1.882(7) . ?
P1 F2 1.603(5) 2_677 ?
P1 F2 1.603(5) . ?
P1 F1 1.590(5) 2_677 ?
P1 F1 1.590(5) . ?
P1 F3 1.595(5) 2_677 ?
P1 F3 1.595(5) . ?
N5 C1 1.179(8) . ?
N2 C25 1.343(7) . ?
N2 C21 1.360(7) . ?
N9 N12 1.373(8) . ?
N9 C9 1.370(9) . ?
N3 C33 1.348(8) . ?
N3 C37 1.351(8) . ?
N8 N11 1.379(8) . ?
N8 C5 1.350(8) . ?
N12 C11 1.348(9) . ?
N12 B1 1.514(11) . ?
N1 C20 1.376(8) . ?
N1 C16 1.335(8) . ?
N11 C7 1.341(9) . ?
N11 B1 1.533(11) . ?
N4 C32 1.354(9) . ?
N4 C28 1.356(9) . ?
N10 N13 1.378(7) . ?
N10 C13 1.345(8) . ?
N13 C15 1.332(9) . ?
N13 B1 1.515(11) . ?
C25 H25 0.9500 . ?
C25 C24 1.374(8) . ?
C5 C6 1.396(9) . ?
C5 C4 1.486(10) . ?
C21 C20 1.462(8) . ?
C21 C22 1.390(8) . ?
C33 C32 1.466(10) . ?
C33 C34 1.393(10) . ?
C20 C19 1.381(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.360(9) . ?
C32 C31 1.372(10) . ?
C23 C24 1.386(9) . ?
C23 C22 1.387(9) . ?
C23 C27 1.502(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.417(9) . ?
C24 H24 0.9500 . ?
C3 N7 1.145(8) . ?
C22 H22 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.394(12) . ?
C9 C10 1.390(10) . ?
C9 C8 1.475(11) . ?
C13 C14 1.351(10) . ?
C13 C12 1.508(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.326(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.393(10) . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.382(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.353(11) . ?
C18 C26 1.496(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.398(12) . ?
C15 H15 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.400(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.382(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 C29 1.345(13) . ?
C30 C38 1.548(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C35 C39 1.513(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
B1 H1 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N6 C2 1.162(9) 2_666 ?
S1 C40 1.88(2) . ?
S1 O1 1.340(18) . ?
S1 O3 1.401(17) . ?
S1 O2 1.510(18) . ?
F5 C40 1.36(2) . ?
C40 F4 1.383(19) . ?
C40 F6 1.420(18) . ?
O4 C41 1.468(16) . ?

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
N5 Co1 N2 89.6(2) . . ?
N5 Co1 N3 93.0(2) . . ?
N5 Co1 N1 90.2(2) . . ?
N5 Co1 N4 173.8(2) . . ?
N3 Co1 N2 176.8(2) . . ?
N1 Co1 N2 82.6(2) . . ?
N1 Co1 N3 95.4(2) . . ?
N1 Co1 N4 87.0(2) . . ?
N4 Co1 N2 95.5(2) . . ?
N4 Co1 N3 81.8(2) . . ?
N6 Co1 N5 93.6(2) . . ?
N6 Co1 N2 92.5(2) . . ?
N6 Co1 N3 89.4(2) . . ?
N6 Co1 N1 173.8(2) . . ?
N6 Co1 N4 89.7(2) . . ?
N8 Fe1 N9 86.7(2) . . ?
N10 Fe1 N9 88.3(2) . . ?
N10 Fe1 N8 88.9(2) . . ?
C3 Fe1 N9 91.0(3) . . ?
C3 Fe1 N8 91.1(2) . . ?
C3 Fe1 N10 179.3(2) . . ?
C1 Fe1 N9 179.3(2) . . ?
C1 Fe1 N8 92.6(2) . . ?
C1 Fe1 N10 91.7(2) . . ?
C1 Fe1 C3 89.1(3) . . ?
C1 Fe1 C2 88.1(3) . . ?
C2 Fe1 N9 92.6(2) . . ?
C2 Fe1 N8 178.0(2) . . ?
C2 Fe1 N10 93.0(2) . . ?
C2 Fe1 C3 87.0(2) . . ?
F2 P1 F2 180.0 2_677 . ?
F1 P1 F2 90.8(3) 2_677 2_677 ?
F1 P1 F2 90.8(3) . . ?
F1 P1 F2 89.2(3) 2_677 . ?
F1 P1 F2 89.2(3) . 2_677 ?
F1 P1 F1 180.0(2) 2_677 . ?
F1 P1 F3 90.2(3) . . ?
F1 P1 F3 90.2(3) 2_677 2_677 ?
F1 P1 F3 89.8(3) . 2_677 ?
F1 P1 F3 89.8(3) 2_677 . ?
F3 P1 F2 89.3(3) . 2_677 ?
F3 P1 F2 90.7(3) 2_677 2_677 ?
F3 P1 F2 90.7(3) . . ?
F3 P1 F2 89.3(3) 2_677 . ?
F3 P1 F3 180.0(4) . 2_677 ?
C1 N5 Co1 171.3(5) . . ?
C25 N2 Co1 126.7(4) . . ?
C25 N2 C21 119.2(5) . . ?
C21 N2 Co1 114.0(4) . . ?
N12 N9 Fe1 118.1(4) . . ?
C9 N9 Fe1 136.3(5) . . ?
C9 N9 N12 105.5(6) . . ?
C33 N3 Co1 115.2(4) . . ?
C33 N3 C37 118.6(6) . . ?
C37 N3 Co1 126.1(5) . . ?
N11 N8 Fe1 118.1(4) . . ?
C5 N8 Fe1 136.6(5) . . ?
C5 N8 N11 105.2(5) . . ?
N9 N12 B1 118.8(6) . . ?
C11 N12 N9 111.1(6) . . ?
C11 N12 B1 130.2(7) . . ?
C20 N1 Co1 114.8(4) . . ?
C16 N1 Co1 126.9(4) . . ?
C16 N1 C20 118.3(5) . . ?
N8 N11 B1 118.6(6) . . ?
C7 N11 N8 109.6(6) . . ?
C7 N11 B1 131.7(6) . . ?
C32 N4 Co1 114.9(5) . . ?
C32 N4 C28 118.1(6) . . ?
C28 N4 Co1 127.0(5) . . ?
N13 N10 Fe1 118.0(4) . . ?
C13 N10 Fe1 136.7(4) . . ?
C13 N10 N13 105.2(5) . . ?
N10 N13 B1 119.3(6) . . ?
C15 N13 N10 109.0(6) . . ?
C15 N13 B1 131.6(6) . . ?
N2 C25 H25 119.3 . . ?
N2 C25 C24 121.4(5) . . ?
C24 C25 H25 119.3 . . ?
N8 C5 C6 109.3(6) . . ?
N8 C5 C4 122.7(6) . . ?
C6 C5 C4 128.0(6) . . ?
N2 C21 C20 114.9(5) . . ?
N2 C21 C22 120.3(5) . . ?
C22 C21 C20 124.7(5) . . ?
N3 C33 C32 113.5(6) . . ?
N3 C33 C34 120.4(7) . . ?
C34 C33 C32 125.9(7) . . ?
N1 C20 C21 113.4(5) . . ?
N1 C20 C19 121.3(6) . . ?
C19 C20 C21 125.3(6) . . ?
N3 C37 H37 119.1 . . ?
N3 C37 C36 121.8(7) . . ?
C36 C37 H37 119.1 . . ?
N4 C32 C33 114.2(6) . . ?
N4 C32 C31 121.8(8) . . ?
C31 C32 C33 124.0(7) . . ?
C24 C23 C22 116.5(6) . . ?
C24 C23 C27 122.9(6) . . ?
C22 C23 C27 120.5(6) . . ?
N1 C16 H16 119.4 . . ?
N1 C16 C17 121.2(6) . . ?
C17 C16 H16 119.4 . . ?
C25 C24 C23 121.3(6) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N7 C3 Fe1 177.8(6) . . ?
N5 C1 Fe1 177.0(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(6) . . ?
C23 C22 H22 119.4 . . ?
N12 C11 H11 126.3 . . ?
N12 C11 C10 107.4(7) . . ?
C10 C11 H11 126.3 . . ?
N9 C9 C10 109.8(7) . . ?
N9 C9 C8 122.8(7) . . ?
C10 C9 C8 127.4(7) . . ?
N10 C13 C14 111.8(6) . . ?
N10 C13 C12 121.7(6) . . ?
C14 C13 C12 126.5(6) . . ?
N11 C7 H7 125.4 . . ?
C6 C7 N11 109.1(6) . . ?
C6 C7 H7 125.4 . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.6(7) . . ?
C18 C19 H19 119.7 . . ?
C5 C6 H6 126.6 . . ?
C7 C6 C5 106.7(6) . . ?
C7 C6 H6 126.6 . . ?
C11 C10 H10 126.9 . . ?
C9 C10 C11 106.1(7) . . ?
C9 C10 H10 126.9 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 C14 H14 127.6 . . ?
C13 C14 C15 104.7(7) . . ?
C15 C14 H14 127.6 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C26 121.2(8) . . ?
C17 C18 C19 117.5(6) . . ?
C17 C18 C26 121.3(7) . . ?
C32 C31 H31 120.1 . . ?
C32 C31 C30 119.8(8) . . ?
C30 C31 H31 120.1 . . ?
N13 C15 C14 109.1(7) . . ?
N13 C15 H15 125.4 . . ?
C14 C15 H15 125.4 . . ?
N4 C28 H28 119.1 . . ?
N4 C28 C29 121.7(8) . . ?
C29 C28 H28 119.1 . . ?
C37 C36 H36 119.3 . . ?
C37 C36 C35 121.4(8) . . ?
C35 C36 H36 119.3 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C30 C38 120.8(9) . . ?
C29 C30 C31 118.9(8) . . ?
C29 C30 C38 120.3(9) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(8) . . ?
C35 C34 H34 119.3 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C36 C35 C39 121.5(9) . . ?
C34 C35 C36 116.3(7) . . ?
C34 C35 C39 122.2(9) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N12 B1 N11 107.4(6) . . ?
N12 B1 N13 109.9(6) . . ?
N12 B1 H1 110.2 . . ?
N11 B1 H1 110.2 . . ?
N13 B1 N11 108.8(6) . . ?
N13 B1 H1 110.2 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(8) . . ?
C30 C29 H29 120.2 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C2 N6 Co1 174.9(5) 2_666 . ?
N6 C2 Fe1 174.8(6) 2_666 . ?
O1 S1 C40 97.1(14) . . ?
O1 S1 O3 109(3) . . ?
O1 S1 O2 100(2) . . ?
O3 S1 C40 137(2) . . ?
O3 S1 O2 108.0(17) . . ?
O2 S1 C40 100.1(17) . . ?
F5 C40 S1 94.2(14) . . ?
F5 C40 F4 90.6(19) . . ?
F5 C40 F6 90(2) . . ?
F4 C40 S1 95.1(17) . . ?
F4 C40 F6 109.9(19) . . ?
F6 C40 S1 155(2) . . ?

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 N2 C25 C24 174.6(4) . . . . ?
Co1 N2 C21 C20 5.0(7) . . . . ?
Co1 N2 C21 C22 -175.9(5) . . . . ?
Co1 N3 C33 C32 4.5(7) . . . . ?
Co1 N3 C33 C34 -179.6(6) . . . . ?
Co1 N3 C37 C36 178.1(5) . . . . ?
Co1 N1 C20 C21 -3.3(7) . . . . ?
Co1 N1 C20 C19 177.7(5) . . . . ?
Co1 N1 C16 C17 -178.8(5) . . . . ?
Co1 N4 C32 C33 -3.0(7) . . . . ?
Co1 N4 C32 C31 178.5(6) . . . . ?
Co1 N4 C28 C29 -180.0(6) . . . . ?
Fe1 N9 N12 C11 179.9(5) . . . . ?
Fe1 N9 N12 B1 1.3(8) . . . . ?
Fe1 N9 C9 C10 -178.0(5) . . . . ?
Fe1 N9 C9 C8 0.9(11) . . . . ?
Fe1 N8 N11 C7 -175.9(4) . . . . ?
Fe1 N8 N11 B1 0.9(8) . . . . ?
Fe1 N8 C5 C6 175.5(5) . . . . ?
Fe1 N8 C5 C4 -2.7(10) . . . . ?
Fe1 N10 N13 C15 179.1(5) . . . . ?
Fe1 N10 N13 B1 2.8(8) . . . . ?
Fe1 N10 C13 C14 -177.0(5) . . . . ?
Fe1 N10 C13 C12 3.8(10) . . . . ?
N2 C25 C24 C23 2.7(10) . . . . ?
N2 C21 C20 N1 -1.2(8) . . . . ?
N2 C21 C20 C19 177.8(6) . . . . ?
N2 C21 C22 C23 -0.2(10) . . . . ?
N9 N12 C11 C10 -2.4(8) . . . . ?
N9 N12 B1 N11 59.4(8) . . . . ?
N9 N12 B1 N13 -58.8(8) . . . . ?
N9 C9 C10 C11 -1.1(8) . . . . ?
N3 C33 C32 N4 -1.0(8) . . . . ?
N3 C33 C32 C31 177.4(6) . . . . ?
N3 C33 C34 C35 2.6(12) . . . . ?
N3 C37 C36 C35 0.4(11) . . . . ?
N8 N11 C7 C6 -1.1(8) . . . . ?
N8 N11 B1 N12 -61.0(8) . . . . ?
N8 N11 B1 N13 57.9(8) . . . . ?
N8 C5 C6 C7 -0.3(8) . . . . ?
N12 N9 C9 C10 -0.3(8) . . . . ?
N12 N9 C9 C8 178.7(7) . . . . ?
N12 C11 C10 C9 2.1(8) . . . . ?
N1 C20 C19 C18 0.7(11) . . . . ?
N1 C16 C17 C18 2.2(12) . . . . ?
N11 N8 C5 C6 -0.3(7) . . . . ?
N11 N8 C5 C4 -178.6(6) . . . . ?
N11 C7 C6 C5 0.9(8) . . . . ?
N4 C32 C31 C30 -0.3(12) . . . . ?
N4 C28 C29 C30 3.4(13) . . . . ?
N10 N13 C15 C14 -2.5(9) . . . . ?
N10 N13 B1 N12 56.7(8) . . . . ?
N10 N13 B1 N11 -60.6(8) . . . . ?
N10 C13 C14 C15 -1.1(9) . . . . ?
N13 N10 C13 C14 -0.3(8) . . . . ?
N13 N10 C13 C12 -179.6(6) . . . . ?
C25 N2 C21 C20 -175.3(5) . . . . ?
C25 N2 C21 C22 3.8(9) . . . . ?
C5 N8 N11 C7 0.9(7) . . . . ?
C5 N8 N11 B1 177.6(6) . . . . ?
C21 N2 C25 C24 -5.0(9) . . . . ?
C21 C20 C19 C18 -178.2(7) . . . . ?
C33 N3 C37 C36 -1.7(9) . . . . ?
C33 C32 C31 C30 -178.6(7) . . . . ?
C33 C34 C35 C36 -3.8(14) . . . . ?
C33 C34 C35 C39 174.9(11) . . . . ?
C20 N1 C16 C17 -1.2(10) . . . . ?
C20 C21 C22 C23 178.8(6) . . . . ?
C20 C19 C18 C17 0.3(13) . . . . ?
C20 C19 C18 C26 -179.5(8) . . . . ?
C37 N3 C33 C32 -175.6(5) . . . . ?
C37 N3 C33 C34 0.3(9) . . . . ?
C37 C36 C35 C34 2.4(13) . . . . ?
C37 C36 C35 C39 -176.4(10) . . . . ?
C32 N4 C28 C29 -0.4(11) . . . . ?
C32 C33 C34 C35 178.0(8) . . . . ?
C32 C31 C30 C29 3.2(13) . . . . ?
C32 C31 C30 C38 -178.6(8) . . . . ?
C16 N1 C20 C21 178.8(6) . . . . ?
C16 N1 C20 C19 -0.2(10) . . . . ?
C16 C17 C18 C19 -1.7(13) . . . . ?
C16 C17 C18 C26 178.1(8) . . . . ?
C24 C23 C22 C21 -2.0(10) . . . . ?
C22 C21 C20 N1 179.8(6) . . . . ?
C22 C21 C20 C19 -1.3(11) . . . . ?
C22 C23 C24 C25 0.8(10) . . . . ?
C11 N12 B1 N11 -118.9(8) . . . . ?
C11 N12 B1 N13 122.9(8) . . . . ?
C9 N9 N12 C11 1.7(8) . . . . ?
C9 N9 N12 B1 -176.9(6) . . . . ?
C13 N10 N13 C15 1.7(7) . . . . ?
C13 N10 N13 B1 -174.6(6) . . . . ?
C13 C14 C15 N13 2.2(9) . . . . ?
C7 N11 B1 N12 115.0(8) . . . . ?
C7 N11 B1 N13 -126.1(8) . . . . ?
C4 C5 C6 C7 177.8(7) . . . . ?
C31 C30 C29 C28 -4.7(14) . . . . ?
C15 N13 B1 N12 -118.6(8) . . . . ?
C15 N13 B1 N11 124.1(8) . . . . ?
C28 N4 C32 C33 177.4(6) . . . . ?
C28 N4 C32 C31 -1.1(10) . . . . ?
C27 C23 C24 C25 -175.8(6) . . . . ?
C27 C23 C22 C21 174.7(7) . . . . ?
C34 C33 C32 N4 -176.6(7) . . . . ?
C34 C33 C32 C31 1.8(12) . . . . ?
C12 C13 C14 C15 178.1(7) . . . . ?
C8 C9 C10 C11 180.0(7) . . . . ?
B1 N12 C11 C10 176.0(7) . . . . ?
B1 N11 C7 C6 -177.3(7) . . . . ?
B1 N13 C15 C14 173.2(7) . . . . ?
C38 C30 C29 C28 177.1(8) . . . . ?
O1 S1 C40 F5 -175(3) . . . . ?
O1 S1 C40 F4 95(3) . . . . ?
O1 S1 C40 F6 -75(5) . . . . ?
O3 S1 C40 F5 -47(4) . . . . ?
O3 S1 C40 F4 -138(4) . . . . ?
O3 S1 C40 F6 53(6) . . . . ?
O2 S1 C40 F5 84(3) . . . . ?
O2 S1 C40 F4 -7(3) . . . . ?
O2 S1 C40 F6 -176(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

# start Validation Reply Form
_vrf_PLAT260_2_100               
;
PROBLEM: Large Average Ueq of Residue Including        S1      0.330 Check 
RESPONSE:  Arising from the disorder OTF- group
;
_vrf_PLAT315_2_100               
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C41 Check 
RESPONSE:  Arising from the disorder MeOH solvent
;
_vrf_PLAT430_2_100               
;
PROBLEM: Short Inter D...A Contact  O1       ..O1       .       2.80 Ang.  
RESPONSE:  Arising from the disorder OTF- group
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2189900'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H64 B2 Co2 Fe2 N26, 2(F6 P)'
_chemical_formula_sum            'C70 H64 B2 Co2 F12 Fe2 N26 P2'
_chemical_formula_weight         1810.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   14.768(3)
_cell_length_b                   13.624(3)
_cell_length_c                   19.116(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.46(3)
_cell_angle_gamma                90
_cell_volume                     3842.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5999
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1311 before and 0.0314 after correction.
The Ratio of minimum to maximum transmission is 0.8801.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19751
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.380
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6063
_reflns_number_total             7533
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.028
_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)+(0.0385P)²+1.6946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C35(H35), C19(H19), C25(H25), C7(H7), C15(H15), C10(H10), C16(H16),
 C32(H32), C14(H14), C34(H34), C11(H11), C22(H22), C33(H33), C17(H17), C18(H18),
  C26(H26), C29(H29), C24(H24), C23(H23), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.21263(2) 0.58488(2) 0.52382(2) 0.01452(9) Uani 1 1 d . . . . .
Fe1 Fe 0.09362(2) 0.25278(2) 0.44218(2) 0.01485(9) Uani 1 1 d . . . . .
P1 P 0.50439(5) 0.94008(5) 0.27323(3) 0.02733(16) Uani 1 1 d . . . . .
F1 F 0.40208(10) 0.90858(12) 0.25340(8) 0.0391(4) Uani 1 1 d . . . . .
F6 F 0.48246(10) 0.93739(12) 0.35527(7) 0.0371(4) Uani 1 1 d . . . . .
F5 F 0.47554(10) 1.05348(12) 0.27036(8) 0.0385(4) Uani 1 1 d . . . . .
F3 F 0.52602(11) 0.94341(13) 0.19192(8) 0.0441(4) Uani 1 1 d . . . . .
F4 F 0.60653(10) 0.97311(14) 0.29403(8) 0.0459(5) Uani 1 1 d . . . . .
F2 F 0.53397(14) 0.82799(13) 0.27705(9) 0.0561(5) Uani 1 1 d . . . . .
N8 N 0.13376(12) 0.22219(14) 0.54009(9) 0.0174(4) Uani 1 1 d . . . . .
N9 N 0.06865(13) 0.10990(14) 0.42842(9) 0.0177(4) Uani 1 1 d . . . . .
N4 N 0.30706(12) 0.69880(14) 0.54977(9) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.32239(12) 0.48005(15) 0.53741(10) 0.0190(4) Uani 1 1 d . . . . .
N10 N 0.22138(12) 0.23285(15) 0.41079(10) 0.0192(4) Uani 1 1 d . . . . .
N6 N -0.10002(12) 0.31922(15) 0.47047(9) 0.0176(4) Uani 1 1 d . . . . .
N1 N 0.20016(13) 0.53253(15) 0.62739(9) 0.0192(4) Uani 1 1 d . . . . .
N12 N 0.13388(13) 0.04498(15) 0.45319(10) 0.0200(4) Uani 1 1 d . . . . .
N3 N 0.23707(12) 0.65076(15) 0.42498(9) 0.0178(4) Uani 1 1 d . . . . .
N11 N 0.19722(13) 0.14906(15) 0.54984(10) 0.0204(4) Uani 1 1 d . . . . .
N5 N 0.14001(13) 0.46794(15) 0.47700(10) 0.0193(4) Uani 1 1 d . . . . .
N13 N 0.26667(12) 0.15060(15) 0.43393(10) 0.0216(4) Uani 1 1 d . . . . .
N7 N 0.02926(14) 0.28940(17) 0.28846(10) 0.0275(5) Uani 1 1 d . . . . .
C31 C 0.32722(14) 0.76055(17) 0.49749(12) 0.0169(5) Uani 1 1 d . . . . .
C20 C 0.25789(15) 0.46106(18) 0.64976(11) 0.0197(5) Uani 1 1 d . . . . .
C2 C -0.02840(15) 0.28825(17) 0.46293(11) 0.0160(5) Uani 1 1 d . . . . .
C30 C 0.28833(15) 0.73277(18) 0.42698(12) 0.0199(5) Uani 1 1 d . . . . .
C3 C 0.05470(15) 0.27721(18) 0.34594(12) 0.0193(5) Uani 1 1 d . . . . .
C13 C 0.27555(15) 0.27793(19) 0.36514(12) 0.0220(5) Uani 1 1 d . . . . .
C21 C 0.32329(15) 0.42752(18) 0.59749(12) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.11996(15) 0.38892(18) 0.46080(11) 0.0175(5) Uani 1 1 d . . . . .
C9 C -0.00031(16) 0.05447(18) 0.40085(11) 0.0209(5) Uani 1 1 d . . . . .
C5 C 0.11660(15) 0.25825(17) 0.60447(11) 0.0185(5) Uani 1 1 d . . . . .
C6 C 0.17053(16) 0.20812(19) 0.65454(12) 0.0232(5) Uani 1 1 d . . . . .
H6 H 0.172678 0.218510 0.703724 0.028 Uiso 1 1 calc R U . . .
C35 C 0.34078(16) 0.71816(19) 0.61447(12) 0.0230(5) Uani 1 1 d . . . . .
H35 H 0.328937 0.673127 0.650899 0.028 Uiso 1 1 calc R U . . .
C19 C 0.25605(17) 0.4230(2) 0.71725(13) 0.0275(6) Uani 1 1 d . . . . .
H19 H 0.297845 0.373542 0.732265 0.033 Uiso 1 1 calc R U . . .
C25 C 0.38003(15) 0.45479(19) 0.48818(13) 0.0240(6) Uani 1 1 d . . . . .
H25 H 0.380640 0.492607 0.446454 0.029 Uiso 1 1 calc R U . . .
C7 C 0.21988(16) 0.14078(19) 0.61852(12) 0.0237(6) Uani 1 1 d . . . . .
H7 H 0.262763 0.095931 0.638714 0.028 Uiso 1 1 calc R U . . .
C15 C 0.34648(16) 0.1442(2) 0.40223(13) 0.0271(6) Uani 1 1 d . . . . .
H15 H 0.389844 0.093209 0.408959 0.033 Uiso 1 1 calc R U . . .
C10 C 0.02172(17) -0.04453(19) 0.40804(12) 0.0258(6) Uani 1 1 d . . . . .
H10 H -0.014269 -0.098996 0.393028 0.031 Uiso 1 1 calc R U . . .
C16 C 0.13959(17) 0.56638(19) 0.67179(12) 0.0242(6) Uani 1 1 d . . . . .
H16 H 0.099113 0.616845 0.656301 0.029 Uiso 1 1 calc R U . . .
C4 C 0.04700(16) 0.33341(19) 0.61789(12) 0.0235(5) Uani 1 1 d . . . . .
H4A H 0.056914 0.391088 0.588551 0.035 Uiso 1 1 calc R U . . .
H4B H 0.051387 0.352551 0.667335 0.035 Uiso 1 1 calc R U . . .
H4C H -0.013364 0.306335 0.606658 0.035 Uiso 1 1 calc R U . . .
C32 C 0.37957(15) 0.84377(18) 0.50984(13) 0.0236(5) Uani 1 1 d . . . . .
H32 H 0.393842 0.885942 0.472300 0.028 Uiso 1 1 calc R U . . .
C14 C 0.35454(16) 0.2231(2) 0.35894(13) 0.0275(6) Uani 1 1 d . . . . .
H14 H 0.403894 0.237678 0.330405 0.033 Uiso 1 1 calc R U . . .
C34 C 0.39184(17) 0.8003(2) 0.63062(13) 0.0282(6) Uani 1 1 d . . . . .
H34 H 0.413543 0.812463 0.677318 0.034 Uiso 1 1 calc R U . . .
C12 C 0.25345(17) 0.3732(2) 0.33037(13) 0.0264(6) Uani 1 1 d . . . . .
H12A H 0.189448 0.373679 0.314539 0.040 Uiso 1 1 calc R U . . .
H12B H 0.291435 0.381790 0.290014 0.040 Uiso 1 1 calc R U . . .
H12C H 0.264919 0.426978 0.363649 0.040 Uiso 1 1 calc R U . . .
C11 C 0.10578(17) -0.04742(19) 0.44113(12) 0.0244(6) Uani 1 1 d . . . . .
H11 H 0.138717 -0.105211 0.453497 0.029 Uiso 1 1 calc R U . . .
C22 C 0.38062(17) 0.3484(2) 0.60862(14) 0.0309(6) Uani 1 1 d . . . . .
H22 H 0.380434 0.312858 0.651353 0.037 Uiso 1 1 calc R U . . .
C33 C 0.41075(17) 0.8646(2) 0.57744(14) 0.0297(6) Uani 1 1 d . . . . .
H33 H 0.444806 0.922545 0.587153 0.036 Uiso 1 1 calc R U . . .
C17 C 0.13361(18) 0.5307(2) 0.73957(12) 0.0303(6) Uani 1 1 d . . . . .
H17 H 0.089646 0.555802 0.769686 0.036 Uiso 1 1 calc R U . . .
C18 C 0.19281(18) 0.4580(2) 0.76208(13) 0.0303(6) Uani 1 1 d . . . . .
H18 H 0.190112 0.432230 0.808111 0.036 Uiso 1 1 calc R U . . .
C8 C -0.08535(17) 0.0969(2) 0.36874(14) 0.0309(6) Uani 1 1 d . . . . .
H8A H -0.120424 0.127533 0.405264 0.046 Uiso 1 1 calc R U . . .
H8B H -0.121365 0.044718 0.345866 0.046 Uiso 1 1 calc R U . . .
H8C H -0.070170 0.146507 0.333984 0.046 Uiso 1 1 calc R U . . .
C26 C 0.19667(17) 0.6239(2) 0.36397(12) 0.0275(6) Uani 1 1 d . . . . .
H26 H 0.159757 0.566725 0.362653 0.033 Uiso 1 1 calc R U . . .
C29 C 0.30143(19) 0.7882(2) 0.36718(13) 0.0329(6) Uani 1 1 d . . . . .
H29 H 0.338343 0.845339 0.369373 0.039 Uiso 1 1 calc R U . . .
C24 C 0.43885(16) 0.3756(2) 0.49567(14) 0.0312(6) Uani 1 1 d . . . . .
H24 H 0.478478 0.359057 0.459642 0.037 Uiso 1 1 calc R U . . .
C23 C 0.43836(18) 0.3217(2) 0.55672(15) 0.0369(7) Uani 1 1 d . . . . .
H23 H 0.477301 0.266598 0.563093 0.044 Uiso 1 1 calc R U . . .
C27 C 0.2067(2) 0.6762(2) 0.30270(13) 0.0439(8) Uani 1 1 d . . . . .
H27 H 0.177228 0.655246 0.260123 0.053 Uiso 1 1 calc R U . . .
B1 B 0.22256(19) 0.0849(2) 0.48759(14) 0.0235(6) Uani 1 1 d . . . . .
H1 H 0.263972 0.030295 0.503036 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2599(2) 0.7588(2) 0.30454(14) 0.0450(8) Uani 1 1 d . . . . .
H28 H 0.268016 0.795565 0.263037 0.054 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 N4 2.1308(19) . ?
Co1 N2 2.168(2) . ?
Co1 N6 2.121(2) 3_566 ?
Co1 N1 2.1198(19) . ?
Co1 N3 2.1366(19) . ?
Co1 N5 2.099(2) . ?
Fe1 N8 1.9831(19) . ?
Fe1 N9 1.996(2) . ?
Fe1 N10 2.0226(19) . ?
Fe1 C2 1.923(2) . ?
Fe1 C3 1.933(2) . ?
Fe1 C1 1.925(3) . ?
P1 F1 1.6006(16) . ?
P1 F6 1.6153(16) . ?
P1 F5 1.6029(17) . ?
P1 F3 1.6009(17) . ?
P1 F4 1.6076(17) . ?
P1 F2 1.5892(18) . ?
N8 N11 1.375(3) . ?
N8 C5 1.359(3) . ?
N9 N12 1.377(3) . ?
N9 C9 1.356(3) . ?
N4 C31 1.349(3) . ?
N4 C35 1.340(3) . ?
N2 C21 1.353(3) . ?
N2 C25 1.341(3) . ?
N10 N13 1.369(3) . ?
N10 C13 1.356(3) . ?
N6 C2 1.153(3) . ?
N1 C20 1.351(3) . ?
N1 C16 1.341(3) . ?
N12 C11 1.342(3) . ?
N12 B1 1.539(3) . ?
N3 C30 1.349(3) . ?
N3 C26 1.338(3) . ?
N11 C7 1.346(3) . ?
N11 B1 1.535(3) . ?
N5 C1 1.155(3) . ?
N13 C15 1.351(3) . ?
N13 B1 1.528(3) . ?
N7 C3 1.158(3) . ?
C31 C30 1.491(3) . ?
C31 C32 1.387(3) . ?
C20 C21 1.491(3) . ?
C20 C19 1.392(3) . ?
C30 C29 1.391(3) . ?
C13 C14 1.395(3) . ?
C13 C12 1.489(4) . ?
C21 C22 1.381(3) . ?
C9 C10 1.393(3) . ?
C9 C8 1.491(3) . ?
C5 C6 1.397(3) . ?
C5 C4 1.481(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.379(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(4) . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.365(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.383(4) . ?
C14 H14 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.379(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C33 H33 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.381(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(4) . ?
C23 H23 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.373(4) . ?
B1 H1 1.0000 . ?
C28 H28 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
N4 Co1 N2 88.48(7) . . ?
N4 Co1 N3 76.47(7) . . ?
N6 Co1 N4 92.64(7) 3_566 . ?
N6 Co1 N2 169.57(7) 3_566 . ?
N6 Co1 N3 87.10(7) 3_566 . ?
N1 Co1 N4 96.31(7) . . ?
N1 Co1 N2 76.17(8) . . ?
N1 Co1 N6 93.41(7) . 3_566 ?
N1 Co1 N3 172.78(7) . . ?
N3 Co1 N2 103.24(8) . . ?
N5 Co1 N4 165.77(7) . . ?
N5 Co1 N2 85.23(8) . . ?
N5 Co1 N6 95.86(8) . 3_566 ?
N5 Co1 N1 94.57(8) . . ?
N5 Co1 N3 92.55(7) . . ?
N8 Fe1 N9 88.03(8) . . ?
N8 Fe1 N10 90.40(8) . . ?
N9 Fe1 N10 89.96(8) . . ?
C2 Fe1 N8 95.91(9) . . ?
C2 Fe1 N9 95.90(9) . . ?
C2 Fe1 N10 171.52(9) . . ?
C2 Fe1 C3 84.84(9) . . ?
C2 Fe1 C1 84.46(9) . . ?
C3 Fe1 N8 177.78(9) . . ?
C3 Fe1 N9 89.81(9) . . ?
C3 Fe1 N10 89.07(9) . . ?
C1 Fe1 N8 88.75(9) . . ?
C1 Fe1 N9 176.77(8) . . ?
C1 Fe1 N10 90.03(9) . . ?
C1 Fe1 C3 93.41(10) . . ?
F1 P1 F6 89.84(9) . . ?
F1 P1 F5 90.20(9) . . ?
F1 P1 F3 90.19(9) . . ?
F1 P1 F4 179.03(10) . . ?
F5 P1 F6 89.49(9) . . ?
F5 P1 F4 89.08(9) . . ?
F3 P1 F6 179.67(11) . . ?
F3 P1 F5 90.18(9) . . ?
F3 P1 F4 90.46(9) . . ?
F4 P1 F6 89.51(9) . . ?
F2 P1 F1 90.46(10) . . ?
F2 P1 F6 89.99(9) . . ?
F2 P1 F5 179.16(10) . . ?
F2 P1 F3 90.34(10) . . ?
F2 P1 F4 90.26(11) . . ?
N11 N8 Fe1 117.04(14) . . ?
C5 N8 Fe1 135.96(16) . . ?
C5 N8 N11 106.96(18) . . ?
N12 N9 Fe1 117.29(14) . . ?
C9 N9 Fe1 136.51(17) . . ?
C9 N9 N12 106.18(19) . . ?
C31 N4 Co1 116.41(14) . . ?
C35 N4 Co1 124.89(16) . . ?
C35 N4 C31 118.4(2) . . ?
C21 N2 Co1 115.49(15) . . ?
C25 N2 Co1 125.39(16) . . ?
C25 N2 C21 118.5(2) . . ?
N13 N10 Fe1 117.59(14) . . ?
C13 N10 Fe1 135.54(17) . . ?
C13 N10 N13 106.57(19) . . ?
C2 N6 Co1 163.09(18) . 3_566 ?
C20 N1 Co1 117.32(15) . . ?
C16 N1 Co1 124.22(16) . . ?
C16 N1 C20 118.5(2) . . ?
N9 N12 B1 119.3(2) . . ?
C11 N12 N9 109.68(19) . . ?
C11 N12 B1 131.0(2) . . ?
C30 N3 Co1 116.02(14) . . ?
C26 N3 Co1 124.73(16) . . ?
C26 N3 C30 118.7(2) . . ?
N8 N11 B1 119.64(18) . . ?
C7 N11 N8 109.42(19) . . ?
C7 N11 B1 130.5(2) . . ?
C1 N5 Co1 160.36(18) . . ?
N10 N13 B1 118.67(19) . . ?
C15 N13 N10 109.4(2) . . ?
C15 N13 B1 132.0(2) . . ?
N4 C31 C30 115.0(2) . . ?
N4 C31 C32 121.5(2) . . ?
C32 C31 C30 123.5(2) . . ?
N1 C20 C21 115.3(2) . . ?
N1 C20 C19 121.6(2) . . ?
C19 C20 C21 123.1(2) . . ?
N6 C2 Fe1 171.8(2) . . ?
N3 C30 C31 115.45(19) . . ?
N3 C30 C29 121.6(2) . . ?
C29 C30 C31 122.9(2) . . ?
N7 C3 Fe1 177.7(2) . . ?
N10 C13 C14 109.3(2) . . ?
N10 C13 C12 123.9(2) . . ?
C14 C13 C12 126.7(2) . . ?
N2 C21 C20 115.1(2) . . ?
N2 C21 C22 121.8(2) . . ?
C22 C21 C20 123.1(2) . . ?
N5 C1 Fe1 174.1(2) . . ?
N9 C9 C10 109.4(2) . . ?
N9 C9 C8 123.3(2) . . ?
C10 C9 C8 127.3(2) . . ?
N8 C5 C6 108.7(2) . . ?
N8 C5 C4 124.4(2) . . ?
C6 C5 C4 126.8(2) . . ?
C5 C6 H6 126.8 . . ?
C7 C6 C5 106.4(2) . . ?
C7 C6 H6 126.8 . . ?
N4 C35 H35 118.5 . . ?
N4 C35 C34 123.0(2) . . ?
C34 C35 H35 118.5 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.2(2) . . ?
C18 C19 H19 120.4 . . ?
N2 C25 H25 118.6 . . ?
N2 C25 C24 122.7(2) . . ?
C24 C25 H25 118.6 . . ?
N11 C7 C6 108.5(2) . . ?
N11 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
N13 C15 H15 125.6 . . ?
N13 C15 C14 108.8(2) . . ?
C14 C15 H15 125.6 . . ?
C9 C10 H10 127.0 . . ?
C11 C10 C9 106.1(2) . . ?
C11 C10 H10 127.0 . . ?
N1 C16 H16 118.7 . . ?
N1 C16 C17 122.7(2) . . ?
C17 C16 H16 118.7 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C13 C14 H14 127.0 . . ?
C15 C14 C13 106.0(2) . . ?
C15 C14 H14 127.0 . . ?
C35 C34 H34 120.8 . . ?
C35 C34 C33 118.5(2) . . ?
C33 C34 H34 120.8 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N12 C11 C10 108.6(2) . . ?
N12 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 H33 120.4 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 H17 120.7 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C26 H26 118.8 . . ?
N3 C26 C27 122.4(2) . . ?
C27 C26 H26 118.8 . . ?
C30 C29 H29 120.6 . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 H29 120.6 . . ?
C25 C24 H24 120.8 . . ?
C23 C24 C25 118.4(2) . . ?
C23 C24 H24 120.8 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.8(2) . . ?
C28 C27 H27 120.6 . . ?
N12 B1 H1 111.2 . . ?
N11 B1 N12 107.52(19) . . ?
N11 B1 H1 111.2 . . ?
N13 B1 N12 107.4(2) . . ?
N13 B1 N11 108.2(2) . . ?
N13 B1 H1 111.2 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H28 120.2 . . ?

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 N4 C31 C30 -6.8(2) . . . . ?
Co1 N4 C31 C32 172.58(17) . . . . ?
Co1 N4 C35 C34 -170.84(19) . . . . ?
Co1 N2 C21 C20 -9.4(2) . . . . ?
Co1 N2 C21 C22 170.22(19) . . . . ?
Co1 N2 C25 C24 -168.68(18) . . . . ?
Co1 N1 C20 C21 -0.4(3) . . . . ?
Co1 N1 C20 C19 178.94(17) . . . . ?
Co1 N1 C16 C17 -179.66(18) . . . . ?
Co1 N3 C30 C31 5.1(3) . . . . ?
Co1 N3 C30 C29 -173.3(2) . . . . ?
Co1 N3 C26 C27 172.2(2) . . . . ?
Fe1 N8 N11 C7 177.22(15) . . . . ?
Fe1 N8 N11 B1 -9.4(3) . . . . ?
Fe1 N8 C5 C6 -176.75(17) . . . . ?
Fe1 N8 C5 C4 7.2(4) . . . . ?
Fe1 N9 N12 C11 178.68(15) . . . . ?
Fe1 N9 N12 B1 -1.9(2) . . . . ?
Fe1 N9 C9 C10 -178.49(17) . . . . ?
Fe1 N9 C9 C8 1.2(4) . . . . ?
Fe1 N10 N13 C15 173.68(15) . . . . ?
Fe1 N10 N13 B1 -6.3(3) . . . . ?
Fe1 N10 C13 C14 -172.55(17) . . . . ?
Fe1 N10 C13 C12 9.8(4) . . . . ?
N8 N11 C7 C6 0.6(3) . . . . ?
N8 N11 B1 N12 -51.8(3) . . . . ?
N8 N11 B1 N13 64.0(3) . . . . ?
N8 C5 C6 C7 -0.4(3) . . . . ?
N9 N12 C11 C10 0.2(3) . . . . ?
N9 N12 B1 N11 58.3(3) . . . . ?
N9 N12 B1 N13 -57.9(3) . . . . ?
N9 C9 C10 C11 0.4(3) . . . . ?
N4 C31 C30 N3 1.1(3) . . . . ?
N4 C31 C30 C29 179.4(2) . . . . ?
N4 C31 C32 C33 -0.9(4) . . . . ?
N4 C35 C34 C33 -1.4(4) . . . . ?
N2 C21 C22 C23 -0.5(4) . . . . ?
N2 C25 C24 C23 -0.7(4) . . . . ?
N10 N13 C15 C14 0.9(3) . . . . ?
N10 N13 B1 N12 62.4(3) . . . . ?
N10 N13 B1 N11 -53.4(3) . . . . ?
N10 C13 C14 C15 -0.2(3) . . . . ?
N1 C20 C21 N2 6.6(3) . . . . ?
N1 C20 C21 C22 -173.0(2) . . . . ?
N1 C20 C19 C18 1.0(4) . . . . ?
N1 C16 C17 C18 0.5(4) . . . . ?
N12 N9 C9 C10 -0.2(2) . . . . ?
N12 N9 C9 C8 179.5(2) . . . . ?
N3 C30 C29 C28 0.8(4) . . . . ?
N3 C26 C27 C28 -0.1(5) . . . . ?
N11 N8 C5 C6 0.7(3) . . . . ?
N11 N8 C5 C4 -175.3(2) . . . . ?
N13 N10 C13 C14 0.8(3) . . . . ?
N13 N10 C13 C12 -176.9(2) . . . . ?
N13 C15 C14 C13 -0.4(3) . . . . ?
C31 N4 C35 C34 2.8(4) . . . . ?
C31 C30 C29 C28 -177.5(3) . . . . ?
C31 C32 C33 C34 2.3(4) . . . . ?
C20 N1 C16 C17 -0.3(4) . . . . ?
C20 C21 C22 C23 179.1(2) . . . . ?
C20 C19 C18 C17 -0.8(4) . . . . ?
C30 N3 C26 C27 1.0(4) . . . . ?
C30 C31 C32 C33 178.4(2) . . . . ?
C30 C29 C28 C27 0.1(5) . . . . ?
C13 N10 N13 C15 -1.0(2) . . . . ?
C13 N10 N13 B1 179.0(2) . . . . ?
C21 N2 C25 C24 1.6(3) . . . . ?
C21 C20 C19 C18 -179.6(2) . . . . ?
C21 C22 C23 C24 1.4(4) . . . . ?
C9 N9 N12 C11 0.0(2) . . . . ?
C9 N9 N12 B1 179.48(19) . . . . ?
C9 C10 C11 N12 -0.3(3) . . . . ?
C5 N8 N11 C7 -0.8(3) . . . . ?
C5 N8 N11 B1 172.6(2) . . . . ?
C5 C6 C7 N11 -0.1(3) . . . . ?
C35 N4 C31 C30 179.0(2) . . . . ?
C35 N4 C31 C32 -1.6(3) . . . . ?
C35 C34 C33 C32 -1.2(4) . . . . ?
C19 C20 C21 N2 -172.8(2) . . . . ?
C19 C20 C21 C22 7.6(4) . . . . ?
C25 N2 C21 C20 179.4(2) . . . . ?
C25 N2 C21 C22 -1.0(3) . . . . ?
C25 C24 C23 C22 -0.8(4) . . . . ?
C7 N11 B1 N12 120.0(3) . . . . ?
C7 N11 B1 N13 -124.2(3) . . . . ?
C15 N13 B1 N12 -117.5(3) . . . . ?
C15 N13 B1 N11 126.7(3) . . . . ?
C16 N1 C20 C21 -179.8(2) . . . . ?
C16 N1 C20 C19 -0.5(3) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C4 C5 C6 C7 175.5(2) . . . . ?
C32 C31 C30 N3 -178.3(2) . . . . ?
C32 C31 C30 C29 0.1(4) . . . . ?
C12 C13 C14 C15 177.4(2) . . . . ?
C11 N12 B1 N11 -122.4(3) . . . . ?
C11 N12 B1 N13 121.4(3) . . . . ?
C8 C9 C10 C11 -179.4(2) . . . . ?
C26 N3 C30 C31 177.1(2) . . . . ?
C26 N3 C30 C29 -1.4(4) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
B1 N12 C11 C10 -179.2(2) . . . . ?
B1 N11 C7 C6 -171.9(2) . . . . ?
B1 N13 C15 C14 -179.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2189902'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C102 H128 B2 Co2 Fe2 N26, F6 P, 2(C2 H6 O), C F3 O3 S'
_chemical_formula_sum            'C115 H166 B2 Co2 F9 Fe2 N26 O10 P S'
_chemical_formula_weight         2557.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   17.1823(16)
_cell_length_b                   17.7281(17)
_cell_length_c                   21.953(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.260(2)
_cell_angle_gamma                90
_cell_volume                     6668.5(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1353 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.6686.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38196
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.478
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8757
_reflns_number_total             15095
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         15095
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0860
_refine_ls_restrained_S_all      1.065
_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)+(0.1603P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2448
_refine_ls_wR_factor_ref         0.2811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C54-F1 = C54-F2 = C54-F3
 1.33 with sigma of 0.02
 C54-S1
 1.82 with sigma of 0.02
 S1-O3 = S1-O2 = S1-O4
 1.44 with sigma of 0.02
 H32B-H31B
 2 with sigma of 0.02
 C54-O3
 2.58 with sigma of 0.04
 C54-O4
 2.57 with sigma of 0.04
 C54-O2
 2.56 with sigma of 0.04
 C54-F1 \\sim C54-F2 \\sim C54-F3
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1
 with sigma of 0.04
 S1-O3 \\sim S1-O2 \\sim S1-O4
 with sigma of 0.02
 O3-O2 \\sim O2-O4 \\sim O3-O4
 with sigma of 0.04
 S1-F1 \\sim S1-F2 \\sim S1-F3
 with sigma of 0.04
 C54-O3 \\sim C54-O2 \\sim C54-O4
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C54 \\sim F1 \\sim F2 \\sim F3 \\sim S1 \\sim O3 \\sim O2 \\sim O4: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C54, F1, F2, F3, S1, O3, O2, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, C54, F2, F3, S1, O3, O2, O4
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C31, C27, C33, C32
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C28, C26, C30, C29
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Fixed Sof: C54(0.5) F1(0.5) F2(0.5) F3(0.5) S1(0.5) O3(0.5) O2(0.5) O4(0.5)
6.a Ternary CH refined with riding coordinates:
 B1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B)
6.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C43(H43), C35(H35), C16(H16), C19(H19), C17(H17), C37(H37),
 C40(H40), C22(H22), C25(H25), C42(H42), C10(H10), C11(H11), C24(H24), C14(H14),
  C6(H6), C15(H15), C7(H7)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C51(H51A,H51B,H51C), C8(H8A,H8B,H8C), C50(H50A,H50B,H50C),
 C12(H12A,H12B,H12C), C52(H52A,H52B,H52C), C49(H49A,H49B,H49C), C46(H46A,H46B,
 H46C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C33(H33A,H33B,H33C), C30(H30A,
 H30B,H30C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C),
 C31(H31A,H31B,H31C)
6.e Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.68296(4) 0.49245(3) 0.55984(3) 0.02374(18) Uani 1 1 d . . . . .
Fe1 Fe 0.50511(4) 0.70394(3) 0.51237(3) 0.02559(19) Uani 1 1 d . . . . .
P1 P 1.000000 0.500000 0.500000 0.0621(7) Uani 1 2 d S . P . .
N3 N 0.6541(2) 0.4812(2) 0.64229(16) 0.0263(8) Uani 1 1 d . . . . .
N4 N 0.7617(2) 0.4189(2) 0.58515(17) 0.0272(8) Uani 1 1 d . . . . .
N1 N 0.7167(2) 0.50317(19) 0.47837(16) 0.0268(8) Uani 1 1 d . . . . .
F6 F 1.0672(2) 0.5441(2) 0.54035(18) 0.0640(10) Uani 1 1 d . . . . .
F4 F 0.9411(2) 0.5159(2) 0.55179(18) 0.0658(11) Uani 1 1 d . . . . .
F5 F 0.9735(2) 0.5775(2) 0.46723(19) 0.0687(11) Uani 1 1 d . . . . .
N2 N 0.7574(2) 0.5726(2) 0.57744(16) 0.0277(9) Uani 1 1 d . . . . .
N9 N 0.4368(3) 0.7972(2) 0.49189(17) 0.0323(9) Uani 1 1 d . . . . .
N10 N 0.5835(3) 0.7765(2) 0.5570(2) 0.0397(11) Uani 1 1 d . . . . .
O1 O 0.3504(3) 0.6531(3) 0.73179(16) 0.0593(12) Uani 1 1 d . . . . .
H1A H 0.377904 0.649911 0.701803 0.089 Uiso 1 1 calc R U . . .
N8 N 0.5555(3) 0.7252(2) 0.43295(18) 0.0347(10) Uani 1 1 d . . . . .
N6 N 0.3880(2) 0.5875(2) 0.46177(16) 0.0254(8) Uani 1 1 d . . . . .
N5 N 0.6077(2) 0.5677(2) 0.54033(15) 0.0263(8) Uani 1 1 d . . . . .
N12 N 0.4742(3) 0.8610(2) 0.47306(19) 0.0397(11) Uani 1 1 d . . . . .
C39 C 0.7541(3) 0.3904(3) 0.64179(19) 0.0271(10) Uani 1 1 d . . . . .
C38 C 0.6928(3) 0.4267(3) 0.67463(19) 0.0279(10) Uani 1 1 d . . . . .
C21 C 0.7879(3) 0.6020(2) 0.5278(2) 0.0269(10) Uani 1 1 d . . . . .
C20 C 0.7661(3) 0.5607(2) 0.4707(2) 0.0265(10) Uani 1 1 d . . . . .
N7 N 0.4319(3) 0.6654(2) 0.63142(18) 0.0398(11) Uani 1 1 d . . . . .
C34 C 0.5960(3) 0.5183(3) 0.6672(2) 0.0296(10) Uani 1 1 d . . . . .
H34 H 0.568455 0.556369 0.644100 0.036 Uiso 1 1 calc R U . . .
C43 C 0.8174(3) 0.3934(3) 0.5523(2) 0.0301(10) Uani 1 1 d . . . . .
H43 H 0.822896 0.414983 0.513219 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5753(3) 0.5024(2) 0.72571(19) 0.0286(10) Uani 1 1 d . . . . .
H35 H 0.534164 0.529552 0.742303 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6941(3) 0.4599(3) 0.4295(2) 0.0340(11) Uani 1 1 d . . . . .
H16 H 0.657133 0.420850 0.433882 0.041 Uiso 1 1 calc R U . . .
C48 C 0.5961(4) 0.4267(3) 0.8253(2) 0.0409(13) Uani 1 1 d . . . . .
C19 C 0.7954(3) 0.5754(3) 0.4153(2) 0.0341(11) Uani 1 1 d . . . . .
H19 H 0.829392 0.617059 0.411299 0.041 Uiso 1 1 calc R U . . .
N11 N 0.5785(3) 0.7982(2) 0.4212(2) 0.0524(13) Uani 1 1 d . . . . .
C17 C 0.7233(3) 0.4712(3) 0.3740(2) 0.0412(13) Uani 1 1 d . . . . .
H17 H 0.708039 0.438806 0.340751 0.049 Uiso 1 1 calc R U . . .
C37 C 0.6741(3) 0.4089(3) 0.7336(2) 0.0319(11) Uani 1 1 d . . . . .
H37 H 0.702301 0.370343 0.755726 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4596(3) 0.6832(2) 0.5867(2) 0.0298(11) Uani 1 1 d . . . . .
C9 C 0.3612(3) 0.8134(3) 0.4887(2) 0.0352(12) Uani 1 1 d . . . . .
C18 C 0.7756(4) 0.5302(3) 0.3659(2) 0.0462(14) Uani 1 1 d . . . . .
N13 N 0.6029(3) 0.8412(2) 0.5280(2) 0.0500(12) Uani 1 1 d . . . . .
C40 C 0.8026(3) 0.3320(3) 0.6646(2) 0.0354(11) Uani 1 1 d . . . . .
H40 H 0.795888 0.311650 0.703916 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6152(3) 0.4464(3) 0.7601(2) 0.0332(11) Uani 1 1 d . . . . .
C22 C 0.8376(3) 0.6635(3) 0.5325(2) 0.0403(13) Uani 1 1 d . . . . .
H22 H 0.857309 0.683515 0.496601 0.048 Uiso 1 1 calc R U . . .
C2 C 0.4326(3) 0.6348(2) 0.47699(18) 0.0252(10) Uani 1 1 d . . . . .
C4 C 0.5568(4) 0.6010(3) 0.3789(2) 0.0441(13) Uani 1 1 d . . . . .
H4A H 0.500536 0.592659 0.371709 0.066 Uiso 1 1 calc R U . . .
H4B H 0.576095 0.575660 0.416693 0.066 Uiso 1 1 calc R U . . .
H4C H 0.583532 0.580554 0.344564 0.066 Uiso 1 1 calc R U . . .
C25 C 0.7774(3) 0.6038(3) 0.6319(2) 0.0423(14) Uani 1 1 d . . . . .
H25 H 0.755199 0.584296 0.667013 0.051 Uiso 1 1 calc R U . . .
C42 C 0.8680(3) 0.3364(3) 0.5725(2) 0.0398(12) Uani 1 1 d . . . . .
H42 H 0.907511 0.319803 0.547582 0.048 Uiso 1 1 calc R U . . .
C51 C 0.5252(4) 0.4699(3) 0.8443(3) 0.0605(19) Uani 1 1 d . . . . .
H51A H 0.536322 0.524072 0.844419 0.091 Uiso 1 1 calc R U . . .
H51B H 0.513354 0.454021 0.885424 0.091 Uiso 1 1 calc R U . . .
H51C H 0.480277 0.459253 0.815457 0.091 Uiso 1 1 calc R U . . .
C1 C 0.5704(3) 0.6212(2) 0.52911(18) 0.0260(10) Uani 1 1 d . . . . .
C8 C 0.3021(3) 0.7590(3) 0.5031(3) 0.0539(16) Uani 1 1 d . . . . .
H8A H 0.252798 0.785242 0.508180 0.081 Uiso 1 1 calc R U . . .
H8B H 0.318960 0.732592 0.541003 0.081 Uiso 1 1 calc R U . . .
H8C H 0.294564 0.722366 0.469702 0.081 Uiso 1 1 calc R U . . .
C13 C 0.6257(4) 0.7780(3) 0.6107(3) 0.0522(16) Uani 1 1 d . . . . .
C5 C 0.5728(3) 0.6842(3) 0.3844(2) 0.0396(12) Uani 1 1 d . . . . .
C10 C 0.3501(4) 0.8876(3) 0.4682(2) 0.0429(13) Uani 1 1 d . . . . .
H10 H 0.301690 0.913463 0.462262 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4210(4) 0.9156(3) 0.4584(2) 0.0463(15) Uani 1 1 d . . . . .
H11 H 0.431720 0.964711 0.443930 0.056 Uiso 1 1 calc R U . . .
C41 C 0.8610(3) 0.3032(3) 0.6297(2) 0.0362(11) Uani 1 1 d . . . . .
C50 C 0.6663(5) 0.4492(4) 0.8686(3) 0.071(2) Uani 1 1 d . . . . .
H50A H 0.713084 0.423316 0.856445 0.107 Uiso 1 1 calc R U . . .
H50B H 0.656591 0.434905 0.910452 0.107 Uiso 1 1 calc R U . . .
H50C H 0.674065 0.503903 0.866484 0.107 Uiso 1 1 calc R U . . .
C23 C 0.8593(4) 0.6965(3) 0.5883(3) 0.0532(16) Uani 1 1 d . . . . .
C24 C 0.8281(4) 0.6622(4) 0.6387(2) 0.0611(19) Uani 1 1 d . . . . .
H24 H 0.842946 0.680377 0.678597 0.073 Uiso 1 1 calc R U . . .
C12 C 0.6207(4) 0.7187(3) 0.6587(3) 0.0592(18) Uani 1 1 d . . . . .
H12A H 0.568380 0.719227 0.673813 0.089 Uiso 1 1 calc R U . . .
H12B H 0.659605 0.728914 0.692647 0.089 Uiso 1 1 calc R U . . .
H12C H 0.630697 0.669095 0.641251 0.089 Uiso 1 1 calc R U . . .
C44 C 0.9118(4) 0.2373(4) 0.6524(3) 0.0574(17) Uani 1 1 d . . . . .
C52 C 0.3880(5) 0.7204(4) 0.8260(3) 0.0647(19) Uani 1 1 d . . . . .
H52A H 0.412805 0.764840 0.809273 0.097 Uiso 1 1 calc R U . . .
H52B H 0.411259 0.710508 0.867387 0.097 Uiso 1 1 calc R U . . .
H52C H 0.331948 0.729748 0.827553 0.097 Uiso 1 1 calc R U . . .
C26 C 0.8108(7) 0.5409(6) 0.3041(3) 0.1098(17) Uani 1 1 d . . . . .
C53 C 0.3999(5) 0.6550(4) 0.7871(3) 0.076(2) Uani 1 1 d . . . . .
H53A H 0.454939 0.654534 0.776541 0.091 Uiso 1 1 calc R U . . .
H53B H 0.391063 0.608535 0.810656 0.091 Uiso 1 1 calc R U . . .
C14 C 0.6706(4) 0.8436(4) 0.6151(4) 0.070(2) Uani 1 1 d . . . . .
H14 H 0.706511 0.857912 0.648050 0.085 Uiso 1 1 calc R U . . .
C6 C 0.6049(5) 0.7300(4) 0.3415(3) 0.073(2) Uani 1 1 d . . . . .
H6 H 0.621052 0.714849 0.302918 0.087 Uiso 1 1 calc R U . . .
C15 C 0.6528(4) 0.8827(4) 0.5629(4) 0.073(2) Uani 1 1 d . . . . .
H15 H 0.672457 0.930941 0.553030 0.087 Uiso 1 1 calc R U . . .
C49 C 0.5793(5) 0.3429(3) 0.8291(3) 0.069(2) Uani 1 1 d . . . . .
H49A H 0.540766 0.328675 0.795915 0.103 Uiso 1 1 calc R U . . .
H49B H 0.558649 0.331532 0.868468 0.103 Uiso 1 1 calc R U . . .
H49C H 0.627592 0.314499 0.825262 0.103 Uiso 1 1 calc R U . . .
C46 C 0.8585(5) 0.1694(4) 0.6593(4) 0.097(3) Uani 1 1 d . . . . .
H46A H 0.835509 0.154087 0.618971 0.146 Uiso 1 1 calc R U . . .
H46B H 0.816827 0.183027 0.685380 0.146 Uiso 1 1 calc R U . . .
H46C H 0.888914 0.127484 0.677890 0.146 Uiso 1 1 calc R U . . .
C7 C 0.6087(5) 0.8004(4) 0.3654(3) 0.078(2) Uani 1 1 d . . . . .
H7 H 0.628808 0.843834 0.346667 0.093 Uiso 1 1 calc R U . . .
C27 C 0.9136(6) 0.7631(5) 0.5936(5) 0.1087(17) Uani 1 1 d . . . . .
C45 C 0.9731(4) 0.2170(4) 0.6090(4) 0.077(2) Uani 1 1 d . . . . .
H45A H 0.996287 0.168079 0.620645 0.116 Uiso 1 1 calc R U . . .
H45B H 1.013869 0.255731 0.610917 0.116 Uiso 1 1 calc R U . . .
H45C H 0.948774 0.213937 0.567211 0.116 Uiso 1 1 calc R U . . .
B1 B 0.5615(4) 0.8609(4) 0.4658(3) 0.0509(17) Uani 1 1 d . . . . .
H1 H 0.579219 0.910930 0.450985 0.061 Uiso 1 1 calc R U . . .
C47 C 0.9496(5) 0.2540(5) 0.7144(3) 0.091(3) Uani 1 1 d . . . . .
H47A H 0.909428 0.267030 0.742030 0.137 Uiso 1 1 calc R U . . .
H47B H 0.985652 0.296552 0.711732 0.137 Uiso 1 1 calc R U . . .
H47C H 0.978464 0.209571 0.729991 0.137 Uiso 1 1 calc R U . . .
C33 C 0.9080(6) 0.8093(5) 0.6478(4) 0.116(2) Uani 1 1 d . . . . .
H33A H 0.939255 0.855130 0.644274 0.174 Uiso 1 1 calc R U . . .
H33B H 0.927713 0.780766 0.683935 0.174 Uiso 1 1 calc R U . . .
H33C H 0.853394 0.823087 0.651663 0.174 Uiso 1 1 calc R U . . .
C30 C 0.8720(7) 0.6013(5) 0.3068(4) 0.1172(19) Uani 1 1 d . . . . .
H30A H 0.908072 0.593792 0.343022 0.176 Uiso 1 1 calc R U . . .
H30B H 0.847061 0.650842 0.309078 0.176 Uiso 1 1 calc R U . . .
H30C H 0.901011 0.598863 0.270036 0.176 Uiso 1 1 calc R U . . .
C28 C 0.8647(7) 0.4641(6) 0.2981(4) 0.1211(19) Uani 1 1 d . . . . .
H28A H 0.878533 0.458618 0.255797 0.182 Uiso 1 1 calc R U . . .
H28B H 0.835101 0.419800 0.309684 0.182 Uiso 1 1 calc R U . . .
H28C H 0.912437 0.468530 0.325221 0.182 Uiso 1 1 calc R U . . .
C29 C 0.7546(7) 0.5287(6) 0.2535(3) 0.1172(19) Uani 1 1 d . . . . .
H29A H 0.713642 0.567118 0.253838 0.176 Uiso 1 1 calc R U . . .
H29B H 0.731380 0.478525 0.256899 0.176 Uiso 1 1 calc R U . . .
H29C H 0.780394 0.532121 0.215282 0.176 Uiso 1 1 calc R U . . .
C32 C 0.8921(6) 0.8225(6) 0.5392(5) 0.123(2) Uani 1 1 d . . . . .
H32A H 0.845872 0.851517 0.548481 0.184 Uiso 1 1 calc R U . . .
H32B H 0.881209 0.795151 0.500720 0.184 Uiso 1 1 calc DR U . . .
H32C H 0.936100 0.856899 0.535409 0.184 Uiso 1 1 calc R U . . .
C31 C 0.9858(6) 0.7450(6) 0.5745(5) 0.1211(19) Uani 1 1 d . . . . .
H31A H 1.026139 0.773511 0.598486 0.182 Uiso 1 1 calc R U . . .
H31B H 0.987424 0.757732 0.531129 0.182 Uiso 1 1 calc DR U . . .
H31C H 0.995171 0.690843 0.580158 0.182 Uiso 1 1 calc R U . . .
C54 C 0.9021(9) 0.4891(9) 0.7855(6) 0.1744(19) Uani 0.5 1 d D U P . .
F1 F 0.8685(9) 0.4297(8) 0.8094(5) 0.179(2) Uani 0.5 1 d D U P . .
F2 F 0.9069(10) 0.4916(8) 0.7257(5) 0.178(2) Uani 0.5 1 d D U P . .
F3 F 0.9730(9) 0.4933(8) 0.8124(5) 0.174(2) Uani 0.5 1 d D U P . .
S1 S 0.8503(5) 0.5721(5) 0.8074(3) 0.1738(18) Uani 0.5 1 d D U P . .
O3 O 0.8620(10) 0.5712(10) 0.8716(5) 0.176(3) Uani 0.5 1 d D U P . .
O2 O 0.7740(7) 0.5862(9) 0.7814(6) 0.168(2) Uani 0.5 1 d D U P . .
O4 O 0.8942(10) 0.6326(9) 0.7816(6) 0.175(2) Uani 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.923(4) . ?
Co1 N4 1.930(4) . ?
Co1 N1 1.930(4) . ?
Co1 N2 1.932(4) . ?
Co1 N6 1.906(4) 3_666 ?
Co1 N5 1.884(4) . ?
Fe1 N9 2.057(4) . ?
Fe1 N10 2.059(4) . ?
Fe1 N8 2.038(4) . ?
Fe1 C3 1.898(5) . ?
Fe1 C2 1.874(5) . ?
Fe1 C1 1.866(5) . ?
P1 F6 1.606(4) . ?
P1 F6 1.606(4) 3_766 ?
P1 F4 1.603(4) . ?
P1 F4 1.603(4) 3_766 ?
P1 F5 1.602(3) . ?
P1 F5 1.602(3) 3_766 ?
N3 C38 1.346(5) . ?
N3 C34 1.344(6) . ?
N4 C39 1.358(5) . ?
N4 C43 1.320(6) . ?
N1 C20 1.346(6) . ?
N1 C16 1.351(6) . ?
N2 C21 1.348(6) . ?
N2 C25 1.339(6) . ?
N9 N12 1.380(5) . ?
N9 C9 1.327(7) . ?
N10 N13 1.365(6) . ?
N10 C13 1.336(7) . ?
O1 H1A 0.8400 . ?
O1 C53 1.430(7) . ?
N8 N11 1.383(6) . ?
N8 C5 1.341(6) . ?
N6 C2 1.169(6) . ?
N5 C1 1.162(6) . ?
N12 C11 1.353(7) . ?
N12 B1 1.520(8) . ?
C39 C38 1.468(6) . ?
C39 C40 1.398(6) . ?
C38 C37 1.393(6) . ?
C21 C20 1.476(6) . ?
C21 C22 1.385(7) . ?
C20 C19 1.374(6) . ?
N7 C3 1.165(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.386(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(7) . ?
C48 C36 1.532(6) . ?
C48 C51 1.524(8) . ?
C48 C50 1.532(9) . ?
C48 C49 1.515(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.372(7) . ?
N11 C7 1.365(7) . ?
N11 B1 1.525(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.376(7) . ?
C9 C8 1.453(8) . ?
C9 C10 1.400(7) . ?
C18 C26 1.537(8) . ?
N13 C15 1.329(8) . ?
N13 B1 1.532(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.404(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.502(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.354(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.400(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 C12 1.497(9) . ?
C13 C14 1.395(8) . ?
C5 C6 1.389(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.347(8) . ?
C11 H11 0.9500 . ?
C41 C44 1.520(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 C24 1.403(8) . ?
C23 C27 1.504(8) . ?
C24 H24 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C44 C46 1.527(10) . ?
C44 C45 1.515(9) . ?
C44 C47 1.493(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.465(8) . ?
C26 C30 1.500(12) . ?
C26 C28 1.657(15) . ?
C26 C29 1.432(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.355(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.354(9) . ?
C15 H15 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C7 H7 0.9500 . ?
C27 C33 1.453(11) . ?
C27 C32 1.613(14) . ?
C27 C31 1.377(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
B1 H1 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C54 F1 1.327(11) . ?
C54 F2 1.323(11) . ?
C54 F3 1.316(12) . ?
C54 S1 1.803(15) . ?
S1 O3 1.409(10) . ?
S1 O2 1.413(11) . ?
S1 O4 1.452(10) . ?

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
N3 Co1 N4 83.31(16) . . ?
N3 Co1 N1 177.50(16) . . ?
N3 Co1 N2 95.84(16) . . ?
N4 Co1 N2 89.97(16) . . ?
N1 Co1 N4 94.65(16) . . ?
N1 Co1 N2 82.71(15) . . ?
N6 Co1 N3 87.25(16) 3_666 . ?
N6 Co1 N4 89.51(16) 3_666 . ?
N6 Co1 N1 94.18(15) 3_666 . ?
N6 Co1 N2 176.79(15) 3_666 . ?
N5 Co1 N3 93.83(16) . . ?
N5 Co1 N4 176.03(15) . . ?
N5 Co1 N1 88.14(16) . . ?
N5 Co1 N2 87.57(16) . . ?
N5 Co1 N6 93.11(16) . 3_666 ?
N9 Fe1 N10 86.82(16) . . ?
N8 Fe1 N9 86.32(16) . . ?
N8 Fe1 N10 89.28(18) . . ?
C3 Fe1 N9 94.51(18) . . ?
C3 Fe1 N10 90.49(19) . . ?
C3 Fe1 N8 179.12(19) . . ?
C2 Fe1 N9 94.79(17) . . ?
C2 Fe1 N10 176.01(18) . . ?
C2 Fe1 N8 94.46(18) . . ?
C2 Fe1 C3 85.75(19) . . ?
C1 Fe1 N9 177.55(19) . . ?
C1 Fe1 N10 91.99(18) . . ?
C1 Fe1 N8 91.52(18) . . ?
C1 Fe1 C3 87.64(19) . . ?
C1 Fe1 C2 86.54(19) . . ?
F6 P1 F6 180.0 . 3_766 ?
F4 P1 F6 90.6(2) . 3_766 ?
F4 P1 F6 89.4(2) . . ?
F4 P1 F6 89.4(2) 3_766 3_766 ?
F4 P1 F6 90.6(2) 3_766 . ?
F4 P1 F4 180.0 3_766 . ?
F5 P1 F6 90.07(19) 3_766 . ?
F5 P1 F6 90.07(19) . 3_766 ?
F5 P1 F6 89.93(19) . . ?
F5 P1 F6 89.93(19) 3_766 3_766 ?
F5 P1 F4 90.33(18) 3_766 . ?
F5 P1 F4 89.67(18) 3_766 3_766 ?
F5 P1 F4 90.33(18) . 3_766 ?
F5 P1 F4 89.67(18) . . ?
F5 P1 F5 180.0 . 3_766 ?
C38 N3 Co1 114.8(3) . . ?
C34 N3 Co1 125.7(3) . . ?
C34 N3 C38 119.3(4) . . ?
C39 N4 Co1 113.7(3) . . ?
C43 N4 Co1 126.5(3) . . ?
C43 N4 C39 119.7(4) . . ?
C20 N1 Co1 115.2(3) . . ?
C20 N1 C16 118.5(4) . . ?
C16 N1 Co1 126.3(3) . . ?
C21 N2 Co1 114.4(3) . . ?
C25 N2 Co1 127.2(3) . . ?
C25 N2 C21 118.3(4) . . ?
N12 N9 Fe1 117.0(3) . . ?
C9 N9 Fe1 136.5(3) . . ?
C9 N9 N12 106.4(4) . . ?
N13 N10 Fe1 118.4(3) . . ?
C13 N10 Fe1 136.5(4) . . ?
C13 N10 N13 105.1(5) . . ?
C53 O1 H1A 109.5 . . ?
N11 N8 Fe1 118.6(3) . . ?
C5 N8 Fe1 135.4(3) . . ?
C5 N8 N11 106.0(4) . . ?
C2 N6 Co1 177.3(3) . 3_666 ?
C1 N5 Co1 170.1(4) . . ?
N9 N12 B1 121.0(4) . . ?
C11 N12 N9 109.6(5) . . ?
C11 N12 B1 129.1(5) . . ?
N4 C39 C38 114.1(4) . . ?
N4 C39 C40 120.6(4) . . ?
C40 C39 C38 125.3(4) . . ?
N3 C38 C39 113.6(4) . . ?
N3 C38 C37 120.9(4) . . ?
C37 C38 C39 125.5(4) . . ?
N2 C21 C20 114.0(4) . . ?
N2 C21 C22 121.2(4) . . ?
C22 C21 C20 124.8(4) . . ?
N1 C20 C21 113.1(4) . . ?
N1 C20 C19 122.0(4) . . ?
C19 C20 C21 124.8(4) . . ?
N3 C34 H34 119.1 . . ?
N3 C34 C35 121.8(4) . . ?
C35 C34 H34 119.1 . . ?
N4 C43 H43 118.7 . . ?
N4 C43 C42 122.5(4) . . ?
C42 C43 H43 118.7 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
N1 C16 H16 119.3 . . ?
N1 C16 C17 121.5(5) . . ?
C17 C16 H16 119.3 . . ?
C51 C48 C36 111.9(4) . . ?
C51 C48 C50 107.9(5) . . ?
C50 C48 C36 107.8(5) . . ?
C49 C48 C36 109.2(4) . . ?
C49 C48 C51 108.5(5) . . ?
C49 C48 C50 111.5(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
N8 N11 B1 119.4(4) . . ?
C7 N11 N8 109.1(4) . . ?
C7 N11 B1 131.2(5) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
N7 C3 Fe1 175.5(4) . . ?
N9 C9 C8 122.8(5) . . ?
N9 C9 C10 109.3(5) . . ?
C10 C9 C8 127.8(5) . . ?
C19 C18 C17 117.4(5) . . ?
C19 C18 C26 122.4(6) . . ?
C17 C18 C26 120.2(5) . . ?
N10 N13 B1 119.6(4) . . ?
C15 N13 N10 111.4(6) . . ?
C15 N13 B1 128.6(6) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(4) . . ?
C41 C40 H40 119.8 . . ?
C35 C36 C48 122.5(5) . . ?
C37 C36 C35 117.5(4) . . ?
C37 C36 C48 120.0(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(5) . . ?
C23 C22 H22 119.2 . . ?
N6 C2 Fe1 171.8(4) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N2 C25 H25 118.9 . . ?
N2 C25 C24 122.3(5) . . ?
C24 C25 H25 118.9 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.1(5) . . ?
C41 C42 H42 120.0 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C1 Fe1 176.5(4) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N10 C13 C12 123.5(5) . . ?
N10 C13 C14 109.8(6) . . ?
C14 C13 C12 126.7(6) . . ?
N8 C5 C4 123.2(4) . . ?
N8 C5 C6 110.1(5) . . ?
C6 C5 C4 126.7(5) . . ?
C9 C10 H10 126.5 . . ?
C11 C10 C9 107.1(5) . . ?
C11 C10 H10 126.5 . . ?
N12 C11 H11 126.2 . . ?
C10 C11 N12 107.6(5) . . ?
C10 C11 H11 126.2 . . ?
C40 C41 C44 121.2(5) . . ?
C42 C41 C40 116.7(5) . . ?
C42 C41 C44 122.1(5) . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C22 C23 C24 114.9(5) . . ?
C22 C23 C27 121.6(6) . . ?
C24 C23 C27 123.4(6) . . ?
C25 C24 C23 121.7(5) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C41 C44 C46 107.7(5) . . ?
C45 C44 C41 112.7(5) . . ?
C45 C44 C46 109.0(6) . . ?
C47 C44 C41 110.2(5) . . ?
C47 C44 C46 106.9(6) . . ?
C47 C44 C45 110.2(6) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C18 C26 C28 103.2(7) . . ?
C30 C26 C18 112.0(6) . . ?
C30 C26 C28 101.3(9) . . ?
C29 C26 C18 112.2(8) . . ?
C29 C26 C30 124.6(8) . . ?
C29 C26 C28 99.4(8) . . ?
O1 C53 C52 114.5(6) . . ?
O1 C53 H53A 108.6 . . ?
O1 C53 H53B 108.6 . . ?
C52 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C13 C14 H14 126.9 . . ?
C15 C14 C13 106.2(6) . . ?
C15 C14 H14 126.9 . . ?
C5 C6 H6 126.7 . . ?
C7 C6 C5 106.6(6) . . ?
C7 C6 H6 126.7 . . ?
N13 C15 C14 107.4(6) . . ?
N13 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C7 H7 126.0 . . ?
C6 C7 N11 108.1(5) . . ?
C6 C7 H7 126.0 . . ?
C23 C27 C32 110.4(7) . . ?
C33 C27 C23 115.3(7) . . ?
C33 C27 C32 102.3(8) . . ?
C31 C27 C23 111.2(8) . . ?
C31 C27 C33 119.7(9) . . ?
C31 C27 C32 95.1(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N12 B1 N11 107.8(5) . . ?
N12 B1 N13 107.7(5) . . ?
N12 B1 H1 111.1 . . ?
N11 B1 N13 107.9(5) . . ?
N11 B1 H1 111.1 . . ?
N13 B1 H1 111.1 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F1 C54 S1 107.7(12) . . ?
F2 C54 F1 118.6(13) . . ?
F2 C54 S1 107.8(12) . . ?
F3 C54 F1 106.5(13) . . ?
F3 C54 F2 108.6(13) . . ?
F3 C54 S1 107.1(12) . . ?
O3 S1 C54 102.8(9) . . ?
O3 S1 O2 117.8(10) . . ?
O3 S1 O4 111.0(9) . . ?
O2 S1 C54 119.9(9) . . ?
O2 S1 O4 101.8(10) . . ?
O4 S1 C54 102.5(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C38 C39 4.5(5) . . . . ?
Co1 N3 C38 C37 -175.6(3) . . . . ?
Co1 N3 C34 C35 175.0(3) . . . . ?
Co1 N4 C39 C38 -5.9(5) . . . . ?
Co1 N4 C39 C40 174.5(4) . . . . ?
Co1 N4 C43 C42 -175.1(4) . . . . ?
Co1 N1 C20 C21 3.1(5) . . . . ?
Co1 N1 C20 C19 179.8(4) . . . . ?
Co1 N1 C16 C17 -178.2(4) . . . . ?
Co1 N2 C21 C20 -7.4(5) . . . . ?
Co1 N2 C21 C22 175.1(4) . . . . ?
Co1 N2 C25 C24 -177.1(5) . . . . ?
Fe1 N9 N12 C11 176.9(3) . . . . ?
Fe1 N9 N12 B1 2.1(6) . . . . ?
Fe1 N9 C9 C8 1.7(8) . . . . ?
Fe1 N9 C9 C10 -176.4(3) . . . . ?
Fe1 N10 N13 C15 178.9(4) . . . . ?
Fe1 N10 N13 B1 4.8(6) . . . . ?
Fe1 N10 C13 C12 -3.6(10) . . . . ?
Fe1 N10 C13 C14 179.0(4) . . . . ?
Fe1 N8 N11 C7 -178.4(5) . . . . ?
Fe1 N8 N11 B1 -3.5(7) . . . . ?
Fe1 N8 C5 C4 -1.1(9) . . . . ?
Fe1 N8 C5 C6 177.6(5) . . . . ?
N3 C38 C37 C36 0.2(7) . . . . ?
N3 C34 C35 C36 -0.2(7) . . . . ?
N4 C39 C38 N3 1.0(6) . . . . ?
N4 C39 C38 C37 -178.9(4) . . . . ?
N4 C39 C40 C41 1.5(7) . . . . ?
N4 C43 C42 C41 0.4(8) . . . . ?
N1 C20 C19 C18 -1.1(8) . . . . ?
N1 C16 C17 C18 -2.4(8) . . . . ?
N2 C21 C20 N1 2.8(6) . . . . ?
N2 C21 C20 C19 -173.8(4) . . . . ?
N2 C21 C22 C23 1.3(8) . . . . ?
N2 C25 C24 C23 3.9(11) . . . . ?
N9 N12 C11 C10 0.5(6) . . . . ?
N9 N12 B1 N11 56.7(6) . . . . ?
N9 N12 B1 N13 -59.5(6) . . . . ?
N9 C9 C10 C11 0.6(6) . . . . ?
N10 N13 C15 C14 3.2(8) . . . . ?
N10 N13 B1 N12 55.0(6) . . . . ?
N10 N13 B1 N11 -61.1(7) . . . . ?
N10 C13 C14 C15 1.5(8) . . . . ?
N8 N11 C7 C6 0.2(9) . . . . ?
N8 N11 B1 N12 -55.7(7) . . . . ?
N8 N11 B1 N13 60.4(7) . . . . ?
N8 C5 C6 C7 1.4(9) . . . . ?
N12 N9 C9 C8 177.8(5) . . . . ?
N12 N9 C9 C10 -0.3(5) . . . . ?
C39 N4 C43 C42 1.8(7) . . . . ?
C39 C38 C37 C36 -179.8(4) . . . . ?
C39 C40 C41 C42 0.7(7) . . . . ?
C39 C40 C41 C44 -177.2(5) . . . . ?
C38 N3 C34 C35 0.6(7) . . . . ?
C38 C39 C40 C41 -178.0(5) . . . . ?
C38 C37 C36 C35 0.2(7) . . . . ?
C38 C37 C36 C48 -179.3(4) . . . . ?
C21 N2 C25 C24 -1.5(8) . . . . ?
C21 C20 C19 C18 175.2(5) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C21 C22 C23 C27 179.7(7) . . . . ?
C20 N1 C16 C17 3.3(7) . . . . ?
C20 C21 C22 C23 -176.0(5) . . . . ?
C20 C19 C18 C17 2.0(8) . . . . ?
C20 C19 C18 C26 -175.9(7) . . . . ?
C34 N3 C38 C39 179.5(4) . . . . ?
C34 N3 C38 C37 -0.6(7) . . . . ?
C34 C35 C36 C48 179.2(4) . . . . ?
C34 C35 C36 C37 -0.2(7) . . . . ?
C43 N4 C39 C38 176.8(4) . . . . ?
C43 N4 C39 C40 -2.8(7) . . . . ?
C43 C42 C41 C40 -1.6(7) . . . . ?
C43 C42 C41 C44 176.2(5) . . . . ?
C16 N1 C20 C21 -178.3(4) . . . . ?
C16 N1 C20 C19 -1.6(7) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
C16 C17 C18 C26 177.7(7) . . . . ?
C19 C18 C26 C30 4.4(13) . . . . ?
C19 C18 C26 C28 112.5(8) . . . . ?
C19 C18 C26 C29 -141.4(8) . . . . ?
N11 N8 C5 C4 -180.0(5) . . . . ?
N11 N8 C5 C6 -1.3(7) . . . . ?
C17 C18 C26 C30 -173.5(8) . . . . ?
C17 C18 C26 C28 -65.4(10) . . . . ?
C17 C18 C26 C29 40.6(11) . . . . ?
C9 N9 N12 C11 -0.1(5) . . . . ?
C9 N9 N12 B1 -174.9(5) . . . . ?
C9 C10 C11 N12 -0.7(6) . . . . ?
N13 N10 C13 C12 177.8(6) . . . . ?
N13 N10 C13 C14 0.4(7) . . . . ?
C40 C39 C38 N3 -179.5(4) . . . . ?
C40 C39 C38 C37 0.6(8) . . . . ?
C40 C41 C44 C46 61.9(8) . . . . ?
C40 C41 C44 C45 -177.9(6) . . . . ?
C40 C41 C44 C47 -54.3(8) . . . . ?
C22 C21 C20 N1 -179.8(5) . . . . ?
C22 C21 C20 C19 3.6(8) . . . . ?
C22 C23 C24 C25 -3.4(10) . . . . ?
C22 C23 C27 C33 157.2(9) . . . . ?
C22 C23 C27 C32 41.9(11) . . . . ?
C22 C23 C27 C31 -62.3(12) . . . . ?
C4 C5 C6 C7 -180.0(7) . . . . ?
C25 N2 C21 C20 176.5(4) . . . . ?
C25 N2 C21 C22 -1.1(7) . . . . ?
C42 C41 C44 C46 -115.8(6) . . . . ?
C42 C41 C44 C45 4.4(9) . . . . ?
C42 C41 C44 C47 128.0(6) . . . . ?
C51 C48 C36 C35 5.2(7) . . . . ?
C51 C48 C36 C37 -175.4(5) . . . . ?
C8 C9 C10 C11 -177.4(5) . . . . ?
C13 N10 N13 C15 -2.2(7) . . . . ?
C13 N10 N13 B1 -176.3(5) . . . . ?
C13 C14 C15 N13 -2.8(8) . . . . ?
C5 N8 N11 C7 0.7(7) . . . . ?
C5 N8 N11 B1 175.6(5) . . . . ?
C5 C6 C7 N11 -0.9(9) . . . . ?
C11 N12 B1 N11 -117.0(6) . . . . ?
C11 N12 B1 N13 126.9(5) . . . . ?
C50 C48 C36 C35 -113.3(6) . . . . ?
C50 C48 C36 C37 66.1(6) . . . . ?
C24 C23 C27 C33 -24.1(14) . . . . ?
C24 C23 C27 C32 -139.4(8) . . . . ?
C24 C23 C27 C31 116.3(10) . . . . ?
C12 C13 C14 C15 -175.8(7) . . . . ?
C15 N13 B1 N12 -118.0(7) . . . . ?
C15 N13 B1 N11 125.9(7) . . . . ?
C49 C48 C36 C35 125.4(6) . . . . ?
C49 C48 C36 C37 -55.2(7) . . . . ?
C7 N11 B1 N12 117.9(8) . . . . ?
C7 N11 B1 N13 -126.0(7) . . . . ?
C27 C23 C24 C25 177.8(8) . . . . ?
B1 N12 C11 C10 174.8(5) . . . . ?
B1 N11 C7 C6 -173.9(7) . . . . ?
B1 N13 C15 C14 176.7(6) . . . . ?
F1 C54 S1 O3 62.0(12) . . . . ?
F1 C54 S1 O2 -71.0(13) . . . . ?
F1 C54 S1 O4 177.3(11) . . . . ?
F2 C54 S1 O3 -168.9(11) . . . . ?
F2 C54 S1 O2 58.1(13) . . . . ?
F2 C54 S1 O4 -53.7(12) . . . . ?
F3 C54 S1 O3 -52.1(12) . . . . ?
F3 C54 S1 O2 174.9(10) . . . . ?
F3 C54 S1 O4 63.1(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 517.5 104.0 ?
2 0.000 0.500 1.000 517.5 104.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
