# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_db_nov12_2020_0m
_database_code_depnum_ccdc_archive 'CCDC 2332770'
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
david.brook@sjsu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(F3 Sb0.5), C30 H30 Co N12 O2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C30.50 H31 Cl Co F12 N12 O2 Sb2'
_chemical_formula_weight         1163.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 '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                   9.0686(7)
_cell_length_b                   29.208(2)
_cell_length_c                   16.0218(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.966(2)
_cell_angle_gamma                90
_cell_volume                     4118.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    301.0
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            162266
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.469
_diffrn_ambient_temperature      301.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_target            Mo
_diffrn_source_type              'Bruker Quest Eco'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7314
_reflns_number_total             8413
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+23.1366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb3-F10 = Sb3-F11 = Sb3-F12 = Sb3-F13 = Sb3-F14 = Sb3-F15
 1.86 with sigma of 0.02
 C31-Cl1 = C31-Cl2
 1.77 with sigma of 0.02
 F10-F11 = F10-F13 = F10-F14 = F10-F15
 2.63 with sigma of 0.04
 F11-F12 = F11-F13 = F11-F15 = F12-F13 = F12-F14 = F12-F15 = F13-F14 = F14-F15
 2.63 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C31) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(F8)=Sof(F7)=1-FVAR(1)
 Sof(F7A)=Sof(F8A)=FVAR(1)
 Fixed Sof: Sb3(0.5) Cl2(0.5) Cl1(0.5) F10(0.5) F15(0.5) F11(0.5) F13(0.5)
 F14(0.5) F12(0.5) C31(0.5) H31A(0.5) H31B(0.5)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
5.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C11(H11), C9(H9), C12(H12), C4(H4), C22(H22), C26(H26), C10(H10),
 C24(H24), C25(H25), C19(H19), C5(H5), C21(H21), C7(H7), C20(H20), C6(H6)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C14(H14A,H14B,H14C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Sb2 Sb 1.000000 0.500000 0.500000 0.0560(2) Uani 1 2 d S . P . .
Sb1 Sb 0.60314(7) 0.76057(2) 0.57686(4) 0.0677(2) Uani 1 1 d . . . . .
Co1 Co 0.18546(10) 0.64269(3) 0.26134(5) 0.0394(2) Uani 1 1 d . . . . .
Sb3 Sb 0.4907(3) 0.44534(8) 0.10404(12) 0.1080(6) Uani 0.5 1 d D . P A 1
N2 N 0.2209(6) 0.62828(17) 0.4429(3) 0.0388(11) Uani 1 1 d . . . . .
N12 N 0.2426(7) 0.7097(2) 0.2546(3) 0.0472(13) Uani 1 1 d . . . . .
N6 N 0.0317(6) 0.65783(19) 0.3343(4) 0.0444(12) Uani 1 1 d . . . . .
N1 N 0.2884(6) 0.6240(2) 0.3765(3) 0.0447(13) Uani 1 1 d . . . . .
O1 O 0.2441(7) 0.62172(19) 0.5877(3) 0.0638(14) Uani 1 1 d . . . . .
N11 N 0.0871(6) 0.58058(19) 0.2152(4) 0.0484(13) Uani 1 1 d . . . . .
N3 N 0.4375(7) 0.5975(2) 0.5326(3) 0.0499(14) Uani 1 1 d . . . . .
F2 F 0.6291(7) 0.7523(2) 0.4667(4) 0.105(2) Uani 1 1 d . . . . .
N5 N 0.3920(7) 0.6192(2) 0.2427(4) 0.0551(15) Uani 1 1 d . . . . .
N4 N 0.5025(6) 0.5900(2) 0.4664(4) 0.0490(13) Uani 1 1 d . . . . .
N8 N 0.1150(7) 0.7001(2) 0.1125(4) 0.0526(15) Uani 1 1 d . . . . .
N7 N 0.0840(7) 0.6587(2) 0.1456(4) 0.0554(16) Uani 1 1 d . . . . .
C2 C 0.4253(7) 0.6047(2) 0.3910(4) 0.0387(13) Uani 1 1 d . . . . .
F6 F 0.4327(7) 0.7956(2) 0.5327(4) 0.109(2) Uani 1 1 d . . . . .
O2 O 0.0934(9) 0.7465(2) -0.0057(4) 0.087(2) Uani 1 1 d . . . . .
C8 C 0.0713(7) 0.6463(2) 0.4176(4) 0.0415(14) Uani 1 1 d . . . . .
C3 C 0.4826(8) 0.6007(2) 0.3139(4) 0.0455(15) Uani 1 1 d . . . . .
F3 F 0.7243(8) 0.8123(2) 0.5900(4) 0.111(2) Uani 1 1 d . . . . .
F5 F 0.5740(9) 0.7704(3) 0.6860(4) 0.129(3) Uani 1 1 d . . . . .
C1 C 0.2963(8) 0.6161(2) 0.5271(4) 0.0440(15) Uani 1 1 d . . . . .
F9 F 0.8313(7) 0.4718(2) 0.5249(5) 0.113(2) Uani 1 1 d . . . . .
C23 C 0.1912(8) 0.7301(2) 0.1772(4) 0.0482(16) Uani 1 1 d . . . . .
N10 N -0.0083(8) 0.6300(2) 0.0050(4) 0.0647(17) Uani 1 1 d . . . . .
N9 N 0.0133(9) 0.6723(2) -0.0252(4) 0.0686(19) Uani 1 1 d . . . . .
F1 F 0.4838(9) 0.7080(2) 0.5611(5) 0.123(2) Uani 1 1 d . . . . .
C27 C 0.3188(9) 0.7355(3) 0.3202(5) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.352459 0.721974 0.374077 0.074 Uiso 1 1 calc R U . . .
C11 C -0.2052(9) 0.6838(3) 0.3532(6) 0.067(2) Uani 1 1 d . . . . .
H11 H -0.298542 0.697694 0.330555 0.081 Uiso 1 1 calc R U . . .
C17 C 0.0299(8) 0.6251(3) 0.0891(4) 0.0508(17) Uani 1 1 d . . . . .
C18 C 0.0204(8) 0.5809(2) 0.1301(5) 0.0501(16) Uani 1 1 d . . . . .
C9 C -0.0278(9) 0.6508(3) 0.4704(5) 0.0549(18) Uani 1 1 d . . . . .
H9 H -0.000460 0.640825 0.527197 0.066 Uiso 1 1 calc R U . . .
C12 C -0.1066(9) 0.6767(3) 0.3028(5) 0.061(2) Uani 1 1 d . . . . .
H12 H -0.134982 0.685114 0.245117 0.074 Uiso 1 1 calc R U . . .
F4 F 0.7768(9) 0.7262(3) 0.6223(5) 0.135(3) Uani 1 1 d . . . . .
C16 C 0.0740(9) 0.7088(3) 0.0256(4) 0.0523(17) Uani 1 1 d . . . . .
C4 C 0.6173(9) 0.5796(3) 0.3126(6) 0.068(2) Uani 1 1 d . . . . .
H4 H 0.677351 0.566729 0.362411 0.082 Uiso 1 1 calc R U . . .
C22 C 0.0863(10) 0.5419(3) 0.2598(6) 0.068(2) Uani 1 1 d . . . . .
H22 H 0.131529 0.541184 0.318421 0.082 Uiso 1 1 calc R U . . .
C26 C 0.3488(11) 0.7804(3) 0.3112(6) 0.072(2) Uani 1 1 d . . . . .
H26 H 0.404826 0.797038 0.357588 0.087 Uiso 1 1 calc R U . . .
C13 C 0.5274(10) 0.5797(3) 0.6171(5) 0.064(2) Uani 1 1 d . . . . .
H13 H 0.473181 0.587404 0.661276 0.076 Uiso 1 1 calc R U . . .
C10 C -0.1669(9) 0.6703(3) 0.4377(6) 0.063(2) Uani 1 1 d . . . . .
H10 H -0.234694 0.674432 0.472349 0.076 Uiso 1 1 calc R U . . .
C24 C 0.2164(11) 0.7754(3) 0.1647(5) 0.066(2) Uani 1 1 d . . . . .
H24 H 0.180508 0.788689 0.110921 0.079 Uiso 1 1 calc R U . . .
C25 C 0.2957(12) 0.8011(3) 0.2331(6) 0.077(3) Uani 1 1 d . . . . .
H25 H 0.312993 0.832082 0.226183 0.093 Uiso 1 1 calc R U . . .
C19 C -0.0467(10) 0.5428(3) 0.0872(7) 0.073(2) Uani 1 1 d . . . . .
H19 H -0.091755 0.543739 0.028564 0.088 Uiso 1 1 calc R U . . .
C5 C 0.6614(13) 0.5779(4) 0.2377(9) 0.097(4) Uani 1 1 d . . . . .
H5 H 0.752726 0.564082 0.235352 0.116 Uiso 1 1 calc R U . . .
C28 C -0.0326(14) 0.6772(3) -0.1203(5) 0.085(3) Uani 1 1 d . . . . .
H28 H 0.011400 0.706005 -0.134458 0.102 Uiso 1 1 calc R U . . .
C21 C 0.0177(13) 0.5029(3) 0.2182(9) 0.092(3) Uani 1 1 d . . . . .
H21 H 0.015374 0.476205 0.249500 0.110 Uiso 1 1 calc R U . . .
C7 C 0.4354(13) 0.6183(3) 0.1692(6) 0.080(3) Uani 1 1 d . . . . .
H7 H 0.375506 0.632036 0.120312 0.096 Uiso 1 1 calc R U . . .
C20 C -0.0452(14) 0.5033(3) 0.1333(9) 0.093(3) Uani 1 1 d . . . . .
H20 H -0.087861 0.476703 0.105820 0.112 Uiso 1 1 calc R U . . .
Cl2 Cl 0.380(3) 0.4780(7) 0.1207(13) 0.281(12) Uani 0.5 1 d D U P B 2
C6 C 0.5688(16) 0.5969(4) 0.1653(8) 0.099(4) Uani 1 1 d . . . . .
H6 H 0.596551 0.595323 0.113143 0.118 Uiso 1 1 calc R U . . .
C15 C 0.5416(13) 0.5291(3) 0.6142(6) 0.088(3) Uani 1 1 d . . . . .
H15A H 0.443216 0.515331 0.607188 0.132 Uiso 1 1 calc R U . . .
H15B H 0.607682 0.518463 0.666807 0.132 Uiso 1 1 calc R U . . .
H15C H 0.583255 0.520658 0.566631 0.132 Uiso 1 1 calc R U . . .
C29 C -0.1995(16) 0.6820(5) -0.1489(7) 0.130(5) Uani 1 1 d . . . . .
H29A H -0.246990 0.654019 -0.137909 0.195 Uiso 1 1 calc R U . . .
H29B H -0.227564 0.688543 -0.209410 0.195 Uiso 1 1 calc R U . . .
H29C H -0.232461 0.706600 -0.117976 0.195 Uiso 1 1 calc R U . . .
C14 C 0.6777(14) 0.6028(4) 0.6391(7) 0.118(5) Uani 1 1 d . . . . .
H14A H 0.729507 0.597333 0.594447 0.177 Uiso 1 1 calc R U . . .
H14B H 0.737241 0.590899 0.692551 0.177 Uiso 1 1 calc R U . . .
H14C H 0.663498 0.635138 0.644671 0.177 Uiso 1 1 calc R U . . .
C30 C 0.0330(16) 0.6398(5) -0.1636(7) 0.121(5) Uani 1 1 d . . . . .
H30A H 0.139434 0.636752 -0.137256 0.181 Uiso 1 1 calc R U . . .
H30B H 0.019262 0.646951 -0.223465 0.181 Uiso 1 1 calc R U . . .
H30C H -0.017704 0.611475 -0.157953 0.181 Uiso 1 1 calc R U . . .
F8 F 1.007(3) 0.4572(6) 0.4150(13) 0.118(10) Uani 0.53(3) 1 d . . P C 2
Cl1 Cl 0.605(3) 0.4208(10) 0.156(3) 0.48(3) Uani 0.5 1 d D U P B 2
F7A F 0.8864(15) 0.4983(10) 0.3856(8) 0.115(13) Uani 0.47(3) 1 d . . P C 1
F7 F 0.901(2) 0.5404(8) 0.4178(13) 0.150(10) Uani 0.53(3) 1 d . . P C 2
F8A F 1.093(2) 0.4470(5) 0.487(2) 0.125(12) Uani 0.47(3) 1 d . . P C 1
F10 F 0.3565(19) 0.4206(11) 0.0149(12) 0.287(19) Uani 0.5 1 d D U P A 1
F15 F 0.506(3) 0.3911(7) 0.1615(19) 0.31(2) Uani 0.5 1 d D U P A 1
F11 F 0.6416(18) 0.4273(10) 0.0496(13) 0.234(13) Uani 0.5 1 d D U P A 1
F13 F 0.480(5) 0.5002(8) 0.0464(19) 0.45(3) Uani 0.5 1 d D U P A 1
F14 F 0.338(2) 0.4649(11) 0.1516(13) 0.25(2) Uani 0.5 1 d D U P A 1
F12 F 0.637(3) 0.4656(11) 0.1969(10) 0.246(18) Uani 0.5 1 d D U P A 1
C31 C 0.579(3) 0.4798(10) 0.131(3) 0.32(4) Uani 0.5 1 d D U P B 2
H31A H 0.631086 0.499559 0.177216 0.378 Uiso 0.5 1 calc R U P B 2
H31B H 0.605139 0.487857 0.077645 0.378 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb2 F9 1.863(5) 3_766 ?
Sb2 F9 1.863(5) . ?
Sb2 F8 1.861(13) 3_766 ?
Sb2 F8 1.861(13) . ?
Sb2 F7A 1.874(13) 3_766 ?
Sb2 F7A 1.874(13) . ?
Sb2 F7 1.831(12) . ?
Sb2 F7 1.832(12) 3_766 ?
Sb2 F8A 1.800(15) . ?
Sb2 F8A 1.800(15) 3_766 ?
Sb1 F2 1.851(5) . ?
Sb1 F6 1.846(6) . ?
Sb1 F3 1.851(6) . ?
Sb1 F5 1.854(6) . ?
Sb1 F1 1.860(7) . ?
Sb1 F4 1.861(7) . ?
Co1 N12 2.033(6) . ?
Co1 N6 2.072(6) . ?
Co1 N1 1.934(5) . ?
Co1 N11 2.077(6) . ?
Co1 N5 2.083(6) . ?
Co1 N7 1.919(5) . ?
Sb3 F10 1.790(14) . ?
Sb3 F15 1.822(15) . ?
Sb3 F11 1.867(15) . ?
Sb3 F13 1.839(16) . ?
Sb3 F14 1.829(13) . ?
Sb3 F12 1.834(13) . ?
N2 N1 1.355(7) . ?
N2 C8 1.419(8) . ?
N2 C1 1.404(8) . ?
N12 C23 1.354(8) . ?
N12 C27 1.342(9) . ?
N6 C8 1.338(8) . ?
N6 C12 1.352(9) . ?
N1 C2 1.332(8) . ?
O1 C1 1.191(8) . ?
N11 C18 1.351(9) . ?
N11 C22 1.337(9) . ?
N3 N4 1.350(8) . ?
N3 C1 1.374(9) . ?
N3 C13 1.495(9) . ?
N5 C3 1.348(9) . ?
N5 C7 1.329(9) . ?
N4 C2 1.314(8) . ?
N8 N7 1.376(8) . ?
N8 C23 1.405(9) . ?
N8 C16 1.374(9) . ?
N7 C17 1.346(9) . ?
C2 C3 1.456(9) . ?
O2 C16 1.241(9) . ?
C8 C9 1.382(10) . ?
C3 C4 1.372(10) . ?
C23 C24 1.365(10) . ?
N10 N9 1.360(9) . ?
N10 C17 1.317(9) . ?
N9 C16 1.372(10) . ?
N9 C28 1.487(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.356(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.358(12) . ?
C11 C10 1.371(12) . ?
C17 C18 1.459(10) . ?
C18 C19 1.372(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(11) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.354(14) . ?
C22 H22 0.9300 . ?
C22 C21 1.390(14) . ?
C26 H26 0.9300 . ?
C26 C25 1.368(12) . ?
C13 H13 0.9800 . ?
C13 C15 1.486(12) . ?
C13 C14 1.486(14) . ?
C10 H10 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.379(12) . ?
C25 H25 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.368(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(17) . ?
C28 H28 0.9800 . ?
C28 C29 1.479(16) . ?
C28 C30 1.494(15) . ?
C21 H21 0.9300 . ?
C21 C20 1.342(16) . ?
C7 H7 0.9300 . ?
C7 C6 1.375(16) . ?
C20 H20 0.9300 . ?
Cl2 C31 1.77(2) . ?
C6 H6 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Cl1 C31 1.77(2) . ?
F13 F13 1.61(6) 3_665 ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

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
F9 Sb2 F9 180.0 . 3_766 ?
F9 Sb2 F7A 84.9(5) . . ?
F9 Sb2 F7A 95.1(5) . 3_766 ?
F9 Sb2 F7A 95.1(5) 3_766 . ?
F9 Sb2 F7A 84.9(5) 3_766 3_766 ?
F8 Sb2 F9 92.0(5) . . ?
F8 Sb2 F9 88.0(5) 3_766 . ?
F7A Sb2 F7A 180.0(9) . 3_766 ?
F7 Sb2 F9 98.9(8) . . ?
F7 Sb2 F9 81.1(8) 3_766 . ?
F7 Sb2 F8 90.2(9) . . ?
F7 Sb2 F8 89.8(9) 3_766 . ?
F8A Sb2 F9 85.5(6) . 3_766 ?
F8A Sb2 F9 85.5(6) 3_766 . ?
F8A Sb2 F9 94.5(6) . . ?
F8A Sb2 F9 94.5(6) 3_766 3_766 ?
F8A Sb2 F8 139.9(8) . 3_766 ?
F8A Sb2 F8 40.1(8) 3_766 3_766 ?
F8A Sb2 F7A 91.4(11) . . ?
F8A Sb2 F7A 88.6(11) . 3_766 ?
F8A Sb2 F7A 91.4(11) 3_766 3_766 ?
F8A Sb2 F7A 88.6(11) 3_766 . ?
F8A Sb2 F7 129.0(10) 3_766 3_766 ?
F8A Sb2 F7 51.0(10) . 3_766 ?
F8A Sb2 F8A 180.0 . 3_766 ?
F2 Sb1 F5 178.3(4) . . ?
F2 Sb1 F1 88.1(3) . . ?
F2 Sb1 F4 90.7(3) . . ?
F6 Sb1 F2 89.7(3) . . ?
F6 Sb1 F3 90.6(3) . . ?
F6 Sb1 F5 88.8(3) . . ?
F6 Sb1 F1 89.9(3) . . ?
F6 Sb1 F4 179.0(4) . . ?
F3 Sb1 F2 90.3(3) . . ?
F3 Sb1 F5 88.9(3) . . ?
F3 Sb1 F1 178.4(3) . . ?
F3 Sb1 F4 88.4(4) . . ?
F5 Sb1 F1 92.6(4) . . ?
F5 Sb1 F4 90.8(4) . . ?
F1 Sb1 F4 91.0(4) . . ?
N12 Co1 N6 92.3(2) . . ?
N12 Co1 N11 156.1(2) . . ?
N12 Co1 N5 93.4(2) . . ?
N6 Co1 N11 95.6(2) . . ?
N6 Co1 N5 154.4(2) . . ?
N1 Co1 N12 104.6(2) . . ?
N1 Co1 N6 76.0(2) . . ?
N1 Co1 N11 99.2(2) . . ?
N1 Co1 N5 78.5(2) . . ?
N11 Co1 N5 89.2(2) . . ?
N7 Co1 N12 77.5(2) . . ?
N7 Co1 N6 105.2(3) . . ?
N7 Co1 N1 177.7(2) . . ?
N7 Co1 N11 78.7(2) . . ?
N7 Co1 N5 100.4(3) . . ?
F10 Sb3 F15 90.3(12) . . ?
F10 Sb3 F11 87.0(8) . . ?
F10 Sb3 F13 90.5(12) . . ?
F10 Sb3 F14 91.2(10) . . ?
F10 Sb3 F12 174.8(14) . . ?
F15 Sb3 F11 90.9(11) . . ?
F15 Sb3 F13 178.7(15) . . ?
F15 Sb3 F14 92.0(11) . . ?
F15 Sb3 F12 85.3(12) . . ?
F13 Sb3 F11 88.1(12) . . ?
F14 Sb3 F11 176.6(10) . . ?
F14 Sb3 F13 89.1(13) . . ?
F14 Sb3 F12 91.9(10) . . ?
F12 Sb3 F11 90.2(10) . . ?
F12 Sb3 F13 93.8(13) . . ?
N1 N2 C8 113.1(5) . . ?
N1 N2 C1 121.6(5) . . ?
C1 N2 C8 125.4(5) . . ?
C23 N12 Co1 115.9(5) . . ?
C27 N12 Co1 126.1(5) . . ?
C27 N12 C23 118.0(6) . . ?
C8 N6 Co1 117.0(4) . . ?
C8 N6 C12 118.5(6) . . ?
C12 N6 Co1 124.5(5) . . ?
N2 N1 Co1 121.1(4) . . ?
C2 N1 Co1 120.1(4) . . ?
C2 N1 N2 118.7(5) . . ?
C18 N11 Co1 113.7(4) . . ?
C22 N11 Co1 127.2(6) . . ?
C22 N11 C18 119.1(7) . . ?
N4 N3 C1 126.2(5) . . ?
N4 N3 C13 114.2(6) . . ?
C1 N3 C13 119.4(6) . . ?
C3 N5 Co1 113.3(4) . . ?
C7 N5 Co1 127.1(7) . . ?
C7 N5 C3 119.4(8) . . ?
C2 N4 N3 115.6(5) . . ?
N7 N8 C23 111.9(5) . . ?
C16 N8 N7 121.4(6) . . ?
C16 N8 C23 126.7(6) . . ?
N8 N7 Co1 119.5(4) . . ?
C17 N7 Co1 118.9(5) . . ?
C17 N7 N8 117.2(6) . . ?
N1 C2 C3 113.3(5) . . ?
N4 C2 N1 124.5(6) . . ?
N4 C2 C3 122.2(6) . . ?
N6 C8 N2 112.7(5) . . ?
N6 C8 C9 121.9(6) . . ?
C9 C8 N2 125.4(6) . . ?
N5 C3 C2 114.6(6) . . ?
N5 C3 C4 122.0(7) . . ?
C4 C3 C2 123.4(7) . . ?
O1 C1 N2 123.5(6) . . ?
O1 C1 N3 123.4(6) . . ?
N3 C1 N2 113.1(6) . . ?
N12 C23 N8 113.6(6) . . ?
N12 C23 C24 121.9(7) . . ?
C24 C23 N8 124.5(6) . . ?
C17 N10 N9 115.9(6) . . ?
N10 N9 C16 124.5(6) . . ?
N10 N9 C28 115.0(6) . . ?
C16 N9 C28 120.4(7) . . ?
N12 C27 H27 118.7 . . ?
N12 C27 C26 122.6(7) . . ?
C26 C27 H27 118.7 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.9(8) . . ?
C10 C11 H11 120.1 . . ?
N7 C17 C18 113.3(6) . . ?
N10 C17 N7 124.9(7) . . ?
N10 C17 C18 121.8(7) . . ?
N11 C18 C17 113.5(6) . . ?
N11 C18 C19 122.4(7) . . ?
C19 C18 C17 124.0(7) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(7) . . ?
C10 C9 H9 120.6 . . ?
N6 C12 C11 121.6(8) . . ?
N6 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O2 C16 N8 122.9(7) . . ?
O2 C16 N9 121.6(7) . . ?
N9 C16 N8 115.5(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(10) . . ?
C5 C4 H4 120.5 . . ?
N11 C22 H22 120.1 . . ?
N11 C22 C21 119.7(9) . . ?
C21 C22 H22 120.1 . . ?
C27 C26 H26 120.3 . . ?
C27 C26 C25 119.4(8) . . ?
C25 C26 H26 120.3 . . ?
N3 C13 H13 108.4 . . ?
C15 C13 N3 110.5(7) . . ?
C15 C13 H13 108.4 . . ?
C14 C13 N3 109.0(7) . . ?
C14 C13 H13 108.4 . . ?
C14 C13 C15 112.2(9) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.2(7) . . ?
C9 C10 H10 120.4 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(8) . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 119.2(8) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 117.9(9) . . ?
C20 C19 H19 121.0 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(10) . . ?
C6 C5 H5 120.6 . . ?
N9 C28 H28 106.9 . . ?
N9 C28 C30 111.2(9) . . ?
C29 C28 N9 109.8(10) . . ?
C29 C28 H28 106.9 . . ?
C29 C28 C30 114.7(10) . . ?
C30 C28 H28 106.9 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.7(9) . . ?
C20 C21 H21 119.7 . . ?
N5 C7 H7 120.0 . . ?
N5 C7 C6 120.1(10) . . ?
C6 C7 H7 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(10) . . ?
C21 C20 H20 120.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(9) . . ?
C7 C6 H6 119.7 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F13 F13 Sb3 117(2) 3_665 . ?
Cl2 C31 Cl1 94.0(17) . . ?
Cl2 C31 H31A 112.9 . . ?
Cl2 C31 H31B 112.9 . . ?
Cl1 C31 H31A 112.9 . . ?
Cl1 C31 H31B 112.9 . . ?
H31A C31 H31B 110.3 . . ?

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 N12 C23 N8 -4.2(8) . . . . ?
Co1 N12 C23 C24 177.4(6) . . . . ?
Co1 N12 C27 C26 -177.9(7) . . . . ?
Co1 N6 C8 N2 4.6(7) . . . . ?
Co1 N6 C8 C9 -173.9(5) . . . . ?
Co1 N6 C12 C11 176.7(6) . . . . ?
Co1 N1 C2 N4 -178.3(5) . . . . ?
Co1 N1 C2 C3 0.7(8) . . . . ?
Co1 N11 C18 C17 -0.8(8) . . . . ?
Co1 N11 C18 C19 178.0(6) . . . . ?
Co1 N11 C22 C21 -178.6(6) . . . . ?
Co1 N5 C3 C2 -5.7(7) . . . . ?
Co1 N5 C3 C4 174.0(6) . . . . ?
Co1 N5 C7 C6 -172.6(7) . . . . ?
Co1 N7 C17 N10 -162.9(6) . . . . ?
Co1 N7 C17 C18 15.6(9) . . . . ?
N2 N1 C2 N4 -1.2(10) . . . . ?
N2 N1 C2 C3 177.9(5) . . . . ?
N2 C8 C9 C10 177.7(7) . . . . ?
N12 C23 C24 C25 -0.4(13) . . . . ?
N12 C27 C26 C25 2.1(15) . . . . ?
N6 C8 C9 C10 -4.0(11) . . . . ?
N1 N2 C8 N6 -3.9(8) . . . . ?
N1 N2 C8 C9 174.6(6) . . . . ?
N1 N2 C1 O1 175.6(7) . . . . ?
N1 N2 C1 N3 -3.5(9) . . . . ?
N1 C2 C3 N5 3.5(8) . . . . ?
N1 C2 C3 C4 -176.2(7) . . . . ?
N11 C18 C19 C20 0.2(13) . . . . ?
N11 C22 C21 C20 1.3(15) . . . . ?
N3 N4 C2 N1 -3.2(10) . . . . ?
N3 N4 C2 C3 177.8(6) . . . . ?
N5 C3 C4 C5 0.8(12) . . . . ?
N5 C7 C6 C5 -2.5(15) . . . . ?
N4 N3 C1 N2 -1.2(10) . . . . ?
N4 N3 C1 O1 179.6(7) . . . . ?
N4 N3 C13 C15 -63.0(10) . . . . ?
N4 N3 C13 C14 60.7(10) . . . . ?
N4 C2 C3 N5 -177.4(6) . . . . ?
N4 C2 C3 C4 2.8(10) . . . . ?
N8 N7 C17 N10 -6.5(12) . . . . ?
N8 N7 C17 C18 172.0(6) . . . . ?
N8 C23 C24 C25 -178.5(8) . . . . ?
N7 N8 C23 N12 11.7(9) . . . . ?
N7 N8 C23 C24 -170.0(8) . . . . ?
N7 N8 C16 O2 176.2(8) . . . . ?
N7 N8 C16 N9 -5.6(11) . . . . ?
N7 C17 C18 N11 -8.9(9) . . . . ?
N7 C17 C18 C19 172.4(8) . . . . ?
C2 C3 C4 C5 -179.5(8) . . . . ?
C8 N2 N1 Co1 1.4(7) . . . . ?
C8 N2 N1 C2 -175.7(6) . . . . ?
C8 N2 C1 O1 -3.8(10) . . . . ?
C8 N2 C1 N3 177.0(6) . . . . ?
C8 N6 C12 C11 -0.5(11) . . . . ?
C8 C9 C10 C11 1.5(12) . . . . ?
C3 N5 C7 C6 2.5(13) . . . . ?
C3 C4 C5 C6 -0.7(15) . . . . ?
C1 N2 N1 Co1 -178.1(5) . . . . ?
C1 N2 N1 C2 4.7(9) . . . . ?
C1 N2 C8 N6 175.7(6) . . . . ?
C1 N2 C8 C9 -5.9(10) . . . . ?
C1 N3 N4 C2 4.5(10) . . . . ?
C1 N3 C13 C15 112.1(9) . . . . ?
C1 N3 C13 C14 -124.2(9) . . . . ?
C23 N12 C27 C26 -1.6(12) . . . . ?
C23 N8 N7 Co1 -15.0(8) . . . . ?
C23 N8 N7 C17 -171.2(6) . . . . ?
C23 N8 C16 O2 -4.2(13) . . . . ?
C23 N8 C16 N9 174.1(7) . . . . ?
C23 C24 C25 C26 0.8(15) . . . . ?
N10 N9 C16 N8 0.5(12) . . . . ?
N10 N9 C16 O2 178.7(8) . . . . ?
N10 N9 C28 C29 78.4(11) . . . . ?
N10 N9 C28 C30 -49.6(13) . . . . ?
N10 C17 C18 N11 169.7(7) . . . . ?
N10 C17 C18 C19 -9.1(12) . . . . ?
N9 N10 C17 N7 1.7(12) . . . . ?
N9 N10 C17 C18 -176.7(7) . . . . ?
C27 N12 C23 N8 179.1(7) . . . . ?
C27 N12 C23 C24 0.7(11) . . . . ?
C27 C26 C25 C24 -1.7(16) . . . . ?
C17 N10 N9 C16 1.5(12) . . . . ?
C17 N10 N9 C28 -179.2(8) . . . . ?
C17 C18 C19 C20 178.8(9) . . . . ?
C18 N11 C22 C21 0.2(12) . . . . ?
C18 C19 C20 C21 1.3(16) . . . . ?
C12 N6 C8 N2 -178.0(6) . . . . ?
C12 N6 C8 C9 3.5(10) . . . . ?
C12 C11 C10 C9 1.4(13) . . . . ?
C16 N8 N7 Co1 164.7(6) . . . . ?
C16 N8 N7 C17 8.5(10) . . . . ?
C16 N8 C23 N12 -168.0(7) . . . . ?
C16 N8 C23 C24 10.3(12) . . . . ?
C16 N9 C28 C29 -102.3(11) . . . . ?
C16 N9 C28 C30 129.7(10) . . . . ?
C4 C5 C6 C7 1.5(16) . . . . ?
C22 N11 C18 C17 -179.7(7) . . . . ?
C22 N11 C18 C19 -1.0(11) . . . . ?
C22 C21 C20 C19 -2.1(17) . . . . ?
C13 N3 N4 C2 179.2(6) . . . . ?
C13 N3 C1 N2 -175.7(6) . . . . ?
C13 N3 C1 O1 5.2(11) . . . . ?
C10 C11 C12 N6 -2.0(13) . . . . ?
C28 N9 C16 N8 -178.8(8) . . . . ?
C28 N9 C16 O2 -0.5(13) . . . . ?
C7 N5 C3 C2 178.5(7) . . . . ?
C7 N5 C3 C4 -1.7(11) . . . . ?
F10 Sb3 F13 F13 -57(4) . . . 3_665 ?
F11 Sb3 F13 F13 30(4) . . . 3_665 ?
F14 Sb3 F13 F13 -148(4) . . . 3_665 ?
F12 Sb3 F13 F13 120(4) . . . 3_665 ?

_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_db_nov_16_2020b_0m
_database_code_depnum_ccdc_archive 'CCDC 2332805'
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
david.brook@sjsu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(F3 Sb0.5), C30 H30 Co N12 O2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C30.50 H31 Cl Co F12 N12 O2 Sb2'
_chemical_formula_weight         1163.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 '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                   9.1759(10)
_cell_length_b                   28.242(3)
_cell_length_c                   15.6923(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.842(2)
_cell_angle_gamma                90
_cell_volume                     3948.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6034
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.8087.
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    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            174486
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.644
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Quest Eco'
_diffrn_measurement_method       'ω amd φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_target            Mo
_diffrn_source_type              'Bruker Quest Eco'
_diffrn_source_voltage           45.0
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10571
_reflns_number_total             12145
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         12145
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.251
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+21.1172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb3-F10 = Sb3-F11 = Sb3-F12 = Sb3-F13 = Sb3-F14 = Sb3-F15
 1.86 with sigma of 0.02
 C31-Cl1 = C31-Cl2
 1.77 with sigma of 0.02
 F10-F11 = F10-F13 = F10-F14 = F10-F15
 2.63 with sigma of 0.04
 F11-F12 = F11-F13 = F11-F15
 2.63 with sigma of 0.04
 F12-F13 = F12-F14 = F12-F15
 2.63 with sigma of 0.04
 F13-F14 = F14-F15
 2.63 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C31) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: Sb3(0.5) F14(0.5) F10(0.5) F11(0.5) F12(0.5) F13(0.5) F15(0.5)
 Cl1(0.5) Cl2(0.5) C31(0.5) H31A(0.5) H31B(0.5)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C4(H4), C22(H22), C11(H11), C9(H9), C27(H27), C25(H25), C19(H19),
 C7(H7), C10(H10), C6(H6), C21(H21), C24(H24), C5(H5), C20(H20), C26(H26)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Sb2 Sb 1.000000 0.500000 0.000000 0.02494(10) Uani 1 2 d S . P . .
Sb1 Sb 0.40065(4) 0.75946(2) -0.07574(2) 0.03292(10) Uani 1 1 d . . . . .
Co03 Co 0.82182(7) 0.64188(2) 0.24509(4) 0.02017(13) Uani 1 1 d . . . . .
Sb3 Sb 0.49350(15) 0.54583(5) 0.62127(7) 0.0480(3) Uani 0.5 1 d D . P A 1
F8 F 0.8223(4) 0.52499(13) 0.0223(2) 0.0375(7) Uani 1 1 d . . . . .
F7 F 0.9993(4) 0.54665(13) -0.0841(3) 0.0440(8) Uani 1 1 d . . . . .
F5 F 0.5733(4) 0.79422(14) -0.0265(3) 0.0466(9) Uani 1 1 d . . . . .
O1 O 0.7447(4) 0.61959(13) -0.0859(2) 0.0279(7) Uani 1 1 d . . . . .
F6 F 0.3747(4) 0.74672(15) 0.0368(2) 0.0486(10) Uani 1 1 d . . . . .
F9 F 0.8901(4) 0.46036(14) -0.0872(3) 0.0481(9) Uani 1 1 d . . . . .
F4 F 0.2849(5) 0.81397(15) -0.0814(3) 0.0500(9) Uani 1 1 d . . . . .
F3 F 0.4290(5) 0.77278(18) -0.1871(3) 0.0588(11) Uani 1 1 d . . . . .
N6 N 0.9684(4) 0.65673(13) 0.1734(3) 0.0212(7) Uani 1 1 d . . . . .
F2 F 0.2265(5) 0.72553(17) -0.1260(3) 0.0595(11) Uani 1 1 d . . . . .
F14 F 0.365(2) 0.5076(9) 0.6629(12) 0.195(17) Uani 0.5 1 d D U P A 1
N2 N 0.7767(4) 0.62765(13) 0.0628(2) 0.0193(7) Uani 1 1 d . . . . .
F1 F 0.5140(5) 0.70396(15) -0.0672(3) 0.0606(12) Uani 1 1 d . . . . .
N12 N 0.7611(5) 0.70798(14) 0.2456(3) 0.0238(7) Uani 1 1 d . . . . .
N5 N 0.6358(5) 0.62039(14) 0.2744(3) 0.0249(8) Uani 1 1 d . . . . .
N1 N 0.7138(4) 0.62380(15) 0.1326(2) 0.0238(8) Uani 1 1 d . . . . .
N11 N 0.9139(5) 0.58036(14) 0.2836(3) 0.0240(7) Uani 1 1 d . . . . .
N4 N 0.4932(4) 0.59089(15) 0.0463(3) 0.0242(8) Uani 1 1 d . . . . .
N3 N 0.5527(4) 0.59775(14) -0.0241(2) 0.0225(7) Uani 1 1 d . . . . .
N7 N 0.9410(5) 0.66031(14) 0.3548(3) 0.0283(9) Uani 1 1 d . . . . .
O2 O 0.8987(6) 0.74848(16) 0.5116(3) 0.0470(11) Uani 1 1 d . . . . .
N8 N 0.8847(5) 0.70053(15) 0.3902(3) 0.0291(9) Uani 1 1 d . . . . .
N10 N 1.0078(7) 0.62799(16) 0.4993(3) 0.0379(11) Uani 1 1 d . . . . .
C8 C 0.9252(5) 0.64490(15) 0.0874(3) 0.0200(8) Uani 1 1 d . . . . .
N9 N 0.9934(7) 0.67297(17) 0.5302(3) 0.0443(14) Uani 1 1 d . . . . .
C2 C 0.5776(5) 0.60541(15) 0.1213(3) 0.0197(8) Uani 1 1 d . . . . .
C3 C 0.5324(5) 0.60242(16) 0.2053(3) 0.0223(8) Uani 1 1 d . . . . .
C12 C 1.1053(6) 0.67590(18) 0.2040(3) 0.0281(9) Uani 1 1 d . . . . .
H12 H 1.136236 0.684593 0.264076 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3986(6) 0.58392(19) 0.2137(4) 0.0294(10) Uani 1 1 d . . . . .
H4 H 0.328580 0.571030 0.164559 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9771(6) 0.62366(18) 0.4138(3) 0.0277(9) Uani 1 1 d . . . . .
C23 C 0.8063(6) 0.72984(17) 0.3245(3) 0.0260(9) Uani 1 1 d . . . . .
C1 C 0.6954(5) 0.61492(15) -0.0222(3) 0.0206(8) Uani 1 1 d . . . . .
C16 C 0.9252(6) 0.70996(18) 0.4793(3) 0.0294(10) Uani 1 1 d . . . . .
C18 C 0.9831(6) 0.57869(17) 0.3701(3) 0.0270(9) Uani 1 1 d . . . . .
C22 C 0.9154(6) 0.54074(18) 0.2351(4) 0.0303(10) Uani 1 1 d . . . . .
H22 H 0.868679 0.541535 0.174161 0.036 Uiso 1 1 calc R U . . .
C11 C 1.2007(6) 0.68312(19) 0.1502(4) 0.0316(10) Uani 1 1 d . . . . .
H11 H 1.295388 0.697767 0.172495 0.038 Uiso 1 1 calc R U . . .
C9 C 1.0190(6) 0.64940(17) 0.0306(3) 0.0266(9) Uani 1 1 d . . . . .
H9 H 0.988140 0.639347 -0.028767 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6846(6) 0.73308(19) 0.1766(3) 0.0298(10) Uani 1 1 d . . . . .
H27 H 0.654423 0.717909 0.121165 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6921(7) 0.8020(2) 0.2645(4) 0.0377(12) Uani 1 1 d . . . . .
H25 H 0.666197 0.834138 0.270943 0.045 Uiso 1 1 calc R U . . .
C19 C 1.0520(7) 0.53839(19) 0.4107(4) 0.0360(12) Uani 1 1 d . . . . .
H19 H 1.098916 0.538327 0.471616 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6038(7) 0.62074(19) 0.3535(3) 0.0303(10) Uani 1 1 d . . . . .
H7 H 0.675883 0.633016 0.402365 0.036 Uiso 1 1 calc R U . . .
C10 C 1.1588(6) 0.66902(19) 0.0634(4) 0.0313(10) Uani 1 1 d . . . . .
H10 H 1.226185 0.672839 0.026454 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4581(6) 0.58107(19) -0.1101(3) 0.0304(11) Uani 1 1 d . . . . .
H13 H 0.503195 0.593165 -0.157989 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4706(7) 0.60394(19) 0.3659(4) 0.0347(11) Uani 1 1 d . . . . .
H6 H 0.449278 0.605709 0.422115 0.042 Uiso 1 1 calc R U . . .
C21 C 0.9823(7) 0.4993(2) 0.2712(4) 0.0390(12) Uani 1 1 d . . . . .
H21 H 0.981428 0.472044 0.235563 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7731(7) 0.77704(19) 0.3354(3) 0.0326(11) Uani 1 1 d . . . . .
H24 H 0.805899 0.791915 0.391031 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3683(7) 0.5846(2) 0.2968(4) 0.0360(12) Uani 1 1 d . . . . .
H5 H 0.277130 0.571737 0.305290 0.043 Uiso 1 1 calc R U . . .
C20 C 1.0510(8) 0.4979(2) 0.3600(4) 0.0422(13) Uani 1 1 d . . . . .
H20 H 1.096800 0.469507 0.386047 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6483(7) 0.7798(2) 0.1834(4) 0.0381(12) Uani 1 1 d . . . . .
H26 H 0.594276 0.796761 0.133469 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3013(7) 0.6013(2) -0.1237(4) 0.0443(15) Uani 1 1 d . . . . .
H14A H 0.253572 0.588618 -0.078953 0.066 Uiso 1 1 calc R U . . .
H14B H 0.241846 0.592612 -0.182104 0.066 Uiso 1 1 calc R U . . .
H14C H 0.307172 0.635919 -0.118651 0.066 Uiso 1 1 calc R U . . .
C15 C 0.4593(7) 0.5272(2) -0.1127(4) 0.0388(13) Uani 1 1 d . . . . .
H15A H 0.563204 0.515893 -0.100294 0.058 Uiso 1 1 calc R U . . .
H15B H 0.405278 0.516303 -0.170969 0.058 Uiso 1 1 calc R U . . .
H15C H 0.410136 0.514741 -0.068384 0.058 Uiso 1 1 calc R U . . .
C28 C 1.0419(9) 0.6788(2) 0.6274(4) 0.0497(18) Uani 1 1 d . . . . .
H28 H 1.003683 0.710080 0.642616 0.060 Uiso 1 1 calc R U . . .
F10 F 0.6443(14) 0.5312(6) 0.7162(6) 0.096(5) Uani 0.5 1 d D U P A 1
C29 C 1.2082(11) 0.6800(4) 0.6548(5) 0.079(3) Uani 1 1 d . . . . .
H29A H 1.248451 0.649256 0.642455 0.118 Uiso 1 1 calc R U . . .
H29B H 1.239943 0.686623 0.717779 0.118 Uiso 1 1 calc R U . . .
H29C H 1.246109 0.704816 0.622122 0.118 Uiso 1 1 calc R U . . .
C30 C 0.9764(10) 0.6408(4) 0.6746(5) 0.064(2) Uani 1 1 d . . . . .
H30A H 0.868101 0.638525 0.649302 0.096 Uiso 1 1 calc R U . . .
H30B H 0.994576 0.648880 0.736973 0.096 Uiso 1 1 calc R U . . .
H30C H 1.023950 0.610401 0.668099 0.096 Uiso 1 1 calc R U . . .
F11 F 0.6264(14) 0.5856(4) 0.5863(9) 0.113(6) Uani 0.5 1 d D U P A 1
F12 F 0.3482(11) 0.5618(7) 0.5217(7) 0.137(8) Uani 0.5 1 d D U P A 1
F13 F 0.5688(18) 0.4970(4) 0.5626(9) 0.112(5) Uani 0.5 1 d D U P A 1
F15 F 0.443(2) 0.5953(5) 0.6850(8) 0.168(10) Uani 0.5 1 d D U P A 1
Cl1 Cl 0.3381(9) 0.5143(3) 0.6388(5) 0.085(2) Uani 0.5 1 d D U P B 2
Cl2 Cl 0.6109(15) 0.5670(7) 0.6849(14) 0.358(17) Uani 0.5 1 d D U P B 2
C31 C 0.4440(15) 0.5564(6) 0.6037(11) 0.051(5) Uani 0.5 1 d D U P B 2
H31A H 0.385876 0.586154 0.590888 0.061 Uiso 0.5 1 calc R U P B 2
H31B H 0.469263 0.545613 0.548969 0.061 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb2 F8 1.885(3) 3_765 ?
Sb2 F8 1.885(3) . ?
Sb2 F7 1.863(4) . ?
Sb2 F7 1.863(4) 3_765 ?
Sb2 F9 1.866(3) 3_765 ?
Sb2 F9 1.866(3) . ?
Sb1 F5 1.867(4) . ?
Sb1 F6 1.872(4) . ?
Sb1 F4 1.860(4) . ?
Sb1 F3 1.865(4) . ?
Sb1 F2 1.869(4) . ?
Sb1 F1 1.868(4) . ?
Co03 N6 1.994(4) . ?
Co03 N12 1.949(4) . ?
Co03 N5 1.966(4) . ?
Co03 N1 1.877(4) . ?
Co03 N11 1.963(4) . ?
Co03 N7 1.878(4) . ?
Sb3 F14 1.832(14) . ?
Sb3 F10 1.822(9) . ?
Sb3 F11 1.836(11) . ?
Sb3 F12 1.851(9) . ?
Sb3 F13 1.878(10) . ?
Sb3 F15 1.839(10) . ?
O1 C1 1.199(6) . ?
N6 C8 1.354(6) . ?
N6 C12 1.346(6) . ?
N2 N1 1.360(5) . ?
N2 C8 1.411(6) . ?
N2 C1 1.409(5) . ?
N12 C23 1.357(6) . ?
N12 C27 1.343(6) . ?
N5 C3 1.357(6) . ?
N5 C7 1.343(6) . ?
N1 C2 1.326(6) . ?
N11 C18 1.355(6) . ?
N11 C22 1.355(6) . ?
N4 N3 1.358(5) . ?
N4 C2 1.310(6) . ?
N3 C1 1.390(6) . ?
N3 C13 1.495(6) . ?
N7 N8 1.415(6) . ?
N7 C17 1.376(6) . ?
O2 C16 1.249(7) . ?
N8 C23 1.382(6) . ?
N8 C16 1.384(6) . ?
N10 N9 1.377(6) . ?
N10 C17 1.309(7) . ?
C8 C9 1.385(7) . ?
N9 C16 1.372(7) . ?
N9 C28 1.492(7) . ?
C2 C3 1.476(6) . ?
C3 C4 1.370(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.368(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(8) . ?
C17 C18 1.451(7) . ?
C23 C24 1.387(7) . ?
C18 C19 1.381(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.372(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.376(8) . ?
C25 C26 1.388(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.368(8) . ?
C10 H10 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.516(9) . ?
C13 C15 1.522(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.366(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(9) . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C26 H26 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.483(12) . ?
C28 C30 1.508(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl1 C31 1.707(16) . ?
Cl2 C31 1.767(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F8 Sb2 F8 180.0 . 3_765 ?
F7 Sb2 F8 90.59(16) 3_765 3_765 ?
F7 Sb2 F8 90.59(16) . . ?
F7 Sb2 F8 89.41(16) . 3_765 ?
F7 Sb2 F8 89.41(16) 3_765 . ?
F7 Sb2 F7 180.0 . 3_765 ?
F7 Sb2 F9 89.75(19) 3_765 3_765 ?
F7 Sb2 F9 89.75(19) . . ?
F7 Sb2 F9 90.25(19) 3_765 . ?
F7 Sb2 F9 90.25(19) . 3_765 ?
F9 Sb2 F8 91.20(17) 3_765 3_765 ?
F9 Sb2 F8 88.80(17) 3_765 . ?
F9 Sb2 F8 88.80(17) . 3_765 ?
F9 Sb2 F8 91.20(17) . . ?
F9 Sb2 F9 180.0 . 3_765 ?
F5 Sb1 F6 89.86(17) . . ?
F5 Sb1 F2 179.1(2) . . ?
F5 Sb1 F1 90.5(2) . . ?
F4 Sb1 F5 90.17(19) . . ?
F4 Sb1 F6 90.24(19) . . ?
F4 Sb1 F3 89.7(2) . . ?
F4 Sb1 F2 89.0(2) . . ?
F4 Sb1 F1 178.11(19) . . ?
F3 Sb1 F5 89.3(2) . . ?
F3 Sb1 F6 179.1(2) . . ?
F3 Sb1 F2 90.3(2) . . ?
F3 Sb1 F1 92.1(2) . . ?
F2 Sb1 F6 90.60(19) . . ?
F1 Sb1 F6 88.0(2) . . ?
F1 Sb1 F2 90.3(2) . . ?
N12 Co03 N6 91.90(17) . . ?
N12 Co03 N5 91.70(17) . . ?
N12 Co03 N11 161.64(16) . . ?
N5 Co03 N6 159.57(16) . . ?
N1 Co03 N6 78.58(16) . . ?
N1 Co03 N12 100.21(18) . . ?
N1 Co03 N5 80.99(17) . . ?
N1 Co03 N11 98.06(18) . . ?
N1 Co03 N7 176.3(2) . . ?
N11 Co03 N6 93.50(16) . . ?
N11 Co03 N5 89.34(17) . . ?
N7 Co03 N6 97.79(19) . . ?
N7 Co03 N12 80.52(17) . . ?
N7 Co03 N5 102.64(19) . . ?
N7 Co03 N11 81.37(17) . . ?
F14 Sb3 F11 176.5(8) . . ?
F14 Sb3 F12 92.9(7) . . ?
F14 Sb3 F13 94.9(10) . . ?
F14 Sb3 F15 89.3(10) . . ?
F10 Sb3 F14 90.1(8) . . ?
F10 Sb3 F11 87.4(6) . . ?
F10 Sb3 F12 176.8(6) . . ?
F10 Sb3 F13 86.4(6) . . ?
F10 Sb3 F15 88.2(6) . . ?
F11 Sb3 F12 89.6(5) . . ?
F11 Sb3 F13 87.3(6) . . ?
F11 Sb3 F15 88.2(8) . . ?
F12 Sb3 F13 92.3(7) . . ?
F15 Sb3 F12 92.9(7) . . ?
F15 Sb3 F13 173.1(8) . . ?
C8 N6 Co03 115.7(3) . . ?
C12 N6 Co03 125.5(3) . . ?
C12 N6 C8 118.7(4) . . ?
N1 N2 C8 112.0(3) . . ?
N1 N2 C1 120.7(4) . . ?
C1 N2 C8 127.3(4) . . ?
C23 N12 Co03 114.5(3) . . ?
C27 N12 Co03 126.7(3) . . ?
C27 N12 C23 118.8(4) . . ?
C3 N5 Co03 114.1(3) . . ?
C7 N5 Co03 127.4(4) . . ?
C7 N5 C3 118.4(4) . . ?
N2 N1 Co03 120.4(3) . . ?
C2 N1 Co03 120.1(3) . . ?
C2 N1 N2 119.5(4) . . ?
C18 N11 Co03 113.8(3) . . ?
C18 N11 C22 117.9(4) . . ?
C22 N11 Co03 128.3(4) . . ?
C2 N4 N3 114.8(4) . . ?
N4 N3 C1 126.2(4) . . ?
N4 N3 C13 115.5(4) . . ?
C1 N3 C13 118.0(4) . . ?
N8 N7 Co03 113.3(3) . . ?
C17 N7 Co03 113.7(3) . . ?
C17 N7 N8 113.0(4) . . ?
C23 N8 N7 111.2(4) . . ?
C23 N8 C16 127.2(4) . . ?
C16 N8 N7 121.1(4) . . ?
C17 N10 N9 115.6(5) . . ?
N6 C8 N2 113.1(4) . . ?
N6 C8 C9 122.7(4) . . ?
C9 C8 N2 124.3(4) . . ?
N10 N9 C28 115.5(5) . . ?
C16 N9 N10 124.5(4) . . ?
C16 N9 C28 119.6(5) . . ?
N1 C2 C3 111.1(4) . . ?
N4 C2 N1 125.4(4) . . ?
N4 C2 C3 123.5(4) . . ?
N5 C3 C2 113.6(4) . . ?
N5 C3 C4 122.5(4) . . ?
C4 C3 C2 123.9(4) . . ?
N6 C12 H12 119.3 . . ?
N6 C12 C11 121.4(5) . . ?
C11 C12 H12 119.3 . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.9(5) . . ?
C5 C4 H4 121.1 . . ?
N7 C17 C18 111.7(4) . . ?
N10 C17 N7 125.3(5) . . ?
N10 C17 C18 122.9(5) . . ?
N12 C23 N8 113.5(4) . . ?
N12 C23 C24 121.4(5) . . ?
N8 C23 C24 125.1(4) . . ?
O1 C1 N2 122.7(4) . . ?
O1 C1 N3 124.1(4) . . ?
N3 C1 N2 113.1(4) . . ?
O2 C16 N8 123.1(5) . . ?
O2 C16 N9 122.2(5) . . ?
N9 C16 N8 114.6(4) . . ?
N11 C18 C17 112.4(4) . . ?
N11 C18 C19 122.9(5) . . ?
C19 C18 C17 124.6(5) . . ?
N11 C22 H22 118.9 . . ?
N11 C22 C21 122.3(5) . . ?
C21 C22 H22 118.9 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.7(5) . . ?
C10 C11 H11 120.1 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.5(5) . . ?
C10 C9 H9 121.2 . . ?
N12 C27 H27 118.8 . . ?
N12 C27 C26 122.4(5) . . ?
C26 C27 H27 118.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(5) . . ?
C26 C25 H25 120.2 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.3(5) . . ?
C20 C19 H19 120.8 . . ?
N5 C7 H7 119.0 . . ?
N5 C7 C6 121.9(5) . . ?
C6 C7 H7 119.0 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.1 . . ?
N3 C13 H13 108.4 . . ?
N3 C13 C14 109.5(5) . . ?
N3 C13 C15 109.4(4) . . ?
C14 C13 H13 108.4 . . ?
C14 C13 C15 112.7(5) . . ?
C15 C13 H13 108.4 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20 120.3 . . ?
C27 C26 C25 118.8(5) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N9 C28 H28 107.9 . . ?
N9 C28 C30 111.5(6) . . ?
C29 C28 N9 109.5(7) . . ?
C29 C28 H28 107.9 . . ?
C29 C28 C30 112.1(7) . . ?
C30 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl1 C31 Cl2 110.3(10) . . ?
Cl1 C31 H31A 109.6 . . ?
Cl1 C31 H31B 109.6 . . ?
Cl2 C31 H31A 109.6 . . ?
Cl2 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co03 N6 C8 N2 5.1(5) . . . . ?
Co03 N6 C8 C9 -174.7(4) . . . . ?
Co03 N6 C12 C11 177.4(4) . . . . ?
Co03 N12 C23 N8 -1.3(6) . . . . ?
Co03 N12 C23 C24 179.4(4) . . . . ?
Co03 N12 C27 C26 -179.2(5) . . . . ?
Co03 N5 C3 C2 -3.5(5) . . . . ?
Co03 N5 C3 C4 177.3(4) . . . . ?
Co03 N5 C7 C6 -178.8(4) . . . . ?
Co03 N1 C2 N4 -178.9(4) . . . . ?
Co03 N1 C2 C3 0.2(5) . . . . ?
Co03 N11 C18 C17 -1.9(5) . . . . ?
Co03 N11 C18 C19 178.6(4) . . . . ?
Co03 N11 C22 C21 -178.7(4) . . . . ?
Co03 N7 N8 C23 -29.5(5) . . . . ?
Co03 N7 N8 C16 158.5(4) . . . . ?
Co03 N7 C17 N10 -153.4(5) . . . . ?
Co03 N7 C17 C18 28.8(6) . . . . ?
N6 Co03 N1 N2 1.1(3) . . . . ?
N6 Co03 N1 C2 178.4(4) . . . . ?
N6 Co03 N7 N8 113.2(3) . . . . ?
N6 Co03 N7 C17 -116.0(4) . . . . ?
N6 C8 C9 C10 -3.3(7) . . . . ?
N6 C12 C11 C10 -2.3(8) . . . . ?
N2 N1 C2 N4 -1.5(7) . . . . ?
N2 N1 C2 C3 177.5(4) . . . . ?
N2 C8 C9 C10 176.9(4) . . . . ?
N12 Co03 N1 N2 91.0(4) . . . . ?
N12 Co03 N1 C2 -91.7(4) . . . . ?
N12 Co03 N7 N8 22.5(3) . . . . ?
N12 Co03 N7 C17 153.4(4) . . . . ?
N12 C23 C24 C25 0.3(9) . . . . ?
N12 C27 C26 C25 -0.1(10) . . . . ?
N5 Co03 N1 N2 -178.9(4) . . . . ?
N5 Co03 N1 C2 -1.6(4) . . . . ?
N5 Co03 N7 N8 -67.1(4) . . . . ?
N5 Co03 N7 C17 63.8(4) . . . . ?
N5 C3 C4 C5 1.1(8) . . . . ?
N5 C7 C6 C5 2.4(9) . . . . ?
N1 N2 C8 N6 -4.2(5) . . . . ?
N1 N2 C8 C9 175.7(4) . . . . ?
N1 N2 C1 O1 176.9(4) . . . . ?
N1 N2 C1 N3 -1.6(6) . . . . ?
N1 C2 C3 N5 2.2(6) . . . . ?
N1 C2 C3 C4 -178.6(5) . . . . ?
N11 Co03 N1 N2 -90.9(4) . . . . ?
N11 Co03 N1 C2 86.4(4) . . . . ?
N11 Co03 N7 N8 -154.4(4) . . . . ?
N11 Co03 N7 C17 -23.6(4) . . . . ?
N11 C18 C19 C20 0.5(9) . . . . ?
N11 C22 C21 C20 -0.1(9) . . . . ?
N4 N3 C1 O1 178.5(5) . . . . ?
N4 N3 C1 N2 -3.1(6) . . . . ?
N4 N3 C13 C14 51.6(6) . . . . ?
N4 N3 C13 C15 -72.4(6) . . . . ?
N4 C2 C3 N5 -178.7(4) . . . . ?
N4 C2 C3 C4 0.5(7) . . . . ?
N3 N4 C2 N1 -2.8(7) . . . . ?
N3 N4 C2 C3 178.4(4) . . . . ?
N7 N8 C23 N12 19.3(6) . . . . ?
N7 N8 C23 C24 -161.4(5) . . . . ?
N7 N8 C16 O2 168.0(5) . . . . ?
N7 N8 C16 N9 -13.9(8) . . . . ?
N7 C17 C18 N11 -16.8(6) . . . . ?
N7 C17 C18 C19 162.7(5) . . . . ?
N8 N7 C17 N10 -22.4(8) . . . . ?
N8 N7 C17 C18 159.7(4) . . . . ?
N8 C23 C24 C25 -179.0(6) . . . . ?
N10 N9 C16 O2 171.2(6) . . . . ?
N10 N9 C16 N8 -6.9(9) . . . . ?
N10 N9 C28 C29 76.4(8) . . . . ?
N10 N9 C28 C30 -48.3(9) . . . . ?
N10 C17 C18 N11 165.3(5) . . . . ?
N10 C17 C18 C19 -15.2(9) . . . . ?
C8 N6 C12 C11 -0.6(7) . . . . ?
C8 N2 N1 Co03 1.4(5) . . . . ?
C8 N2 N1 C2 -176.0(4) . . . . ?
C8 N2 C1 O1 -3.4(7) . . . . ?
C8 N2 C1 N3 178.1(4) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
N9 N10 C17 N7 3.8(9) . . . . ?
N9 N10 C17 C18 -178.5(5) . . . . ?
C2 N4 N3 C1 5.2(7) . . . . ?
C2 N4 N3 C13 179.6(4) . . . . ?
C2 C3 C4 C5 -178.1(5) . . . . ?
C3 N5 C7 C6 -0.5(8) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C12 N6 C8 N2 -176.7(4) . . . . ?
C12 N6 C8 C9 3.5(7) . . . . ?
C12 C11 C10 C9 2.4(8) . . . . ?
C17 N7 N8 C23 -160.7(4) . . . . ?
C17 N7 N8 C16 27.3(7) . . . . ?
C17 N10 N9 C16 12.3(10) . . . . ?
C17 N10 N9 C28 -174.6(6) . . . . ?
C17 C18 C19 C20 -179.0(6) . . . . ?
C23 N12 C27 C26 -1.1(8) . . . . ?
C23 N8 C16 O2 -2.6(9) . . . . ?
C23 N8 C16 N9 175.5(5) . . . . ?
C1 N2 N1 Co03 -178.9(3) . . . . ?
C1 N2 N1 C2 3.8(6) . . . . ?
C1 N2 C8 N6 176.1(4) . . . . ?
C1 N2 C8 C9 -4.1(7) . . . . ?
C1 N3 C13 C14 -133.5(5) . . . . ?
C1 N3 C13 C15 102.5(5) . . . . ?
C16 N8 C23 N12 -169.4(5) . . . . ?
C16 N8 C23 C24 9.9(9) . . . . ?
C16 N9 C28 C29 -110.1(8) . . . . ?
C16 N9 C28 C30 125.2(7) . . . . ?
C18 N11 C22 C21 1.0(8) . . . . ?
C18 C19 C20 C21 0.4(10) . . . . ?
C22 N11 C18 C17 178.3(4) . . . . ?
C22 N11 C18 C19 -1.2(8) . . . . ?
C22 C21 C20 C19 -0.6(10) . . . . ?
C27 N12 C23 N8 -179.6(5) . . . . ?
C27 N12 C23 C24 1.0(8) . . . . ?
C7 N5 C3 C2 178.0(4) . . . . ?
C7 N5 C3 C4 -1.3(7) . . . . ?
C7 C6 C5 C4 -2.5(9) . . . . ?
C13 N3 C1 O1 4.2(7) . . . . ?
C13 N3 C1 N2 -177.4(4) . . . . ?
C24 C25 C26 C27 1.4(10) . . . . ?
C26 C25 C24 C23 -1.5(10) . . . . ?
C28 N9 C16 O2 -1.7(10) . . . . ?
C28 N9 C16 N8 -179.8(6) . . . . ?

_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_db30b_3
_database_code_depnum_ccdc_archive 'CCDC 2332825'
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
david.brook@sjsu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Co N12 O2, 2(B F4)'
_chemical_formula_sum            'C30 H30 B2 Co F8 N12 O2'
_chemical_formula_weight         823.21
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   13.0663(16)
_cell_length_b                   17.1914(18)
_cell_length_c                   29.810(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6696.2(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2125
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.7060
_cell_measurement_theta_min      2.6270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.92869
_exptl_absorpt_correction_T_min  0.92869
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'lustrous black'
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0444
0 -1 0 0.0444
1 0 1 0.0673
-1 0 -1 0.0673
1 0 -1 0.0614
-1 0 1 0.0614

_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.089
_exptl_crystal_size_rad          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11728
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  98.00   1.00   60.00    --   25.41  37.00-180.00   98
  2  ω    -20.00  67.00   1.00   60.00    --   25.41 -99.00 -60.00   87
  3  ω    -96.00  -6.00   1.00   60.00    --  -27.28 -57.00 -60.00   90
  4  ω    -49.00  42.00   1.00   60.00    --  -27.28  57.00   0.00   91
  5  ω    -96.00 -60.00   1.00   60.00    --  -27.28 -57.00-150.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1250
_reflns_number_total             1726
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1726
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+98.2203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2027
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1(0.5) N1(0.5) N2(0.5) N3(0.5) N4(0.5) C1(0.5) C2(0.5) C3(0.5)
 H3(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
4.a Ternary CH refined with riding coordinates:
 C3(H3)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.125000 0.125000 0.625000 0.0514(5) Uani 1 4 d S T P . .
O1 O 0.2402(7) 0.3878(4) 0.5639(3) 0.072(3) Uani 0.5 1 d . . P A -1
N1 N 0.122(3) 0.2349(4) 0.6179(7) 0.047(4) Uani 0.5 1 d . U P A -1
N2 N 0.1908(18) 0.2724(13) 0.5916(5) 0.036(4) Uani 0.5 1 d . U P A -1
N3 N 0.128(3) 0.3887(4) 0.6173(6) 0.040(4) Uani 0.5 1 d . U P A -1
N4 N 0.0642(16) 0.3520(12) 0.6483(5) 0.039(3) Uani 0.5 1 d . U P A -1
N5 N 0.2343(3) 0.1468(2) 0.57943(18) 0.0570(13) Uani 1 1 d . . . . .
C1 C 0.193(2) 0.3532(17) 0.5870(7) 0.053(6) Uani 0.5 1 d . U P A -1
C2 C 0.065(2) 0.2748(17) 0.6445(7) 0.034(4) Uani 0.5 1 d . U P A -1
C3 C 0.121(2) 0.4753(5) 0.6159(5) 0.052(4) Uani 0.5 1 d . U P A -1
H3 H 0.162484 0.494975 0.590259 0.063 Uiso 0.5 1 calc R U P A -1
C4 C 0.0270(13) 0.5074(8) 0.6136(8) 0.097(7) Uani 0.5 1 d . . P A -1
H4A H -0.010619 0.484935 0.588309 0.145 Uiso 0.5 1 calc R U P A -1
H4B H 0.033620 0.563735 0.609304 0.145 Uiso 0.5 1 calc R U P A -1
H4C H -0.010169 0.497136 0.641529 0.145 Uiso 0.5 1 calc R U P A -1
C5 C 0.170(2) 0.5042(14) 0.6611(9) 0.152(10) Uani 0.5 1 d . U P A -1
H5A H 0.118269 0.504588 0.684800 0.229 Uiso 0.5 1 calc R U P A -1
H5B H 0.197193 0.556922 0.656972 0.229 Uiso 0.5 1 calc R U P A -1
H5C H 0.226054 0.469132 0.669572 0.229 Uiso 0.5 1 calc R U P A -1
C6 C 0.2536(4) 0.2239(3) 0.5722(2) 0.0543(15) Uani 1 1 d . . . . .
C7 C 0.3314(5) 0.2479(5) 0.5443(3) 0.079(2) Uani 1 1 d . . . . .
H7 H 0.331(5) 0.301(4) 0.541(2) 0.08(2) Uiso 1 1 d . . . . .
C8 C 0.3914(6) 0.1937(6) 0.5229(3) 0.095(3) Uani 1 1 d . . . . .
H8 H 0.431(6) 0.202(4) 0.495(3) 0.10(3) Uiso 1 1 d . . . . .
C9 C 0.3722(6) 0.1169(6) 0.5302(3) 0.088(2) Uani 1 1 d . . . . .
H9 H 0.406(5) 0.070(4) 0.517(2) 0.069(19) Uiso 1 1 d . . . . .
C10 C 0.2947(6) 0.0951(4) 0.5575(3) 0.074(2) Uani 1 1 d . . . . .
H10 H 0.278(5) 0.047(4) 0.5679(19) 0.062(18) Uiso 1 1 d . . . . .
F1 F 0.2973(4) 0.3430(2) 0.6847(2) 0.126(2) Uani 1 1 d . . . . .
F2 F 0.3382(4) 0.4330(3) 0.7357(2) 0.135(2) Uani 1 1 d . . . . .
B1 B 0.375000 0.375000 0.7084(5) 0.083(4) Uani 1 2 d S T 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 N1 1.902(7) . ?
Co1 N5 2.007(5) 11_455 ?
Co1 N5 2.007(5) . ?
Co1 N5 2.007(5) 8_545 ?
Co1 N5 2.007(5) 14_445 ?
O1 C1 1.10(3) . ?
N1 N2 1.36(4) . ?
N1 C2 1.28(4) . ?
N2 C1 1.40(4) . ?
N2 C6 1.31(2) . ?
N3 N4 1.40(3) . ?
N3 C1 1.38(3) . ?
N3 C3 1.493(11) . ?
N4 C2 1.33(4) . ?
N5 C6 1.365(7) . ?
N5 C10 1.357(7) . ?
C3 H3 1.0000 . ?
C3 C4 1.34(3) . ?
C3 C5 1.58(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.378(9) . ?
C7 H7 0.92(7) . ?
C7 C8 1.374(11) . ?
C8 H8 1.00(8) . ?
C8 C9 1.360(12) . ?
C9 H9 1.00(6) . ?
C9 C10 1.352(11) . ?
C10 H10 0.92(6) . ?
F1 B1 1.353(9) . ?
F2 B1 1.374(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
N1 Co1 N5 75.8(10) . . ?
N1 Co1 N5 106.1(10) . 8_545 ?
N1 Co1 N5 95.4(10) . 14_445 ?
N1 Co1 N5 82.7(10) . 11_455 ?
N5 Co1 N5 158.4(2) 14_445 8_545 ?
N5 Co1 N5 158.4(2) . 11_455 ?
N5 Co1 N5 89.2(3) . 8_545 ?
N5 Co1 N5 94.8(3) . 14_445 ?
N5 Co1 N5 89.2(3) 14_445 11_455 ?
N5 Co1 N5 94.8(3) 8_545 11_455 ?
N2 N1 Co1 121(2) . . ?
C2 N1 Co1 118(2) . . ?
C2 N1 N2 119.1(10) . . ?
N1 N2 C1 123(2) . . ?
C6 N2 N1 111.7(18) . . ?
C6 N2 C1 125(2) . . ?
N4 N3 C3 115.2(19) . . ?
C1 N3 N4 127.0(9) . . ?
C1 N3 C3 118(2) . . ?
C2 N4 N3 112.8(18) . . ?
C6 N5 Co1 114.8(4) . . ?
C10 N5 Co1 128.1(5) . . ?
C10 N5 C6 116.9(6) . . ?
O1 C1 N2 128(2) . . ?
O1 C1 N3 121(3) . . ?
N3 C1 N2 111(2) . . ?
N1 C2 N4 126(2) . . ?
N3 C3 H3 108.7 . . ?
N3 C3 C5 105.2(15) . . ?
C4 C3 N3 118(2) . . ?
C4 C3 H3 108.7 . . ?
C4 C3 C5 106.8(16) . . ?
C5 C3 H3 108.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 N5 115.8(11) . . ?
N2 C6 C7 122.7(11) . . ?
N5 C6 C7 121.4(6) . . ?
C6 C7 H7 111(4) . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 129(4) . . ?
C7 C8 H8 126(5) . . ?
C9 C8 C7 118.6(8) . . ?
C9 C8 H8 112(5) . . ?
C8 C9 H9 129(4) . . ?
C10 C9 C8 120.2(8) . . ?
C10 C9 H9 111(4) . . ?
N5 C10 H10 107(4) . . ?
C9 C10 N5 122.9(7) . . ?
C9 C10 H10 130(4) . . ?
F1 B1 F1 117.1(13) 2 . ?
F1 B1 F2 106.1(3) . 2 ?
F1 B1 F2 106.0(3) 2 . ?
F1 B1 F2 110.0(3) 2 2 ?
F1 B1 F2 110.0(3) . . ?
F2 B1 F2 107.4(13) 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 N1 N2 C1 -177.3(19) . . . . ?
Co1 N1 N2 C6 2(3) . . . . ?
Co1 N1 C2 N4 170(2) . . . . ?
Co1 N5 C6 N2 -7.8(11) . . . . ?
Co1 N5 C6 C7 175.4(5) . . . . ?
Co1 N5 C10 C9 -174.2(6) . . . . ?
N1 N2 C1 O1 -172(3) . . . . ?
N1 N2 C1 N3 9(4) . . . . ?
N1 N2 C6 N5 4(2) . . . . ?
N1 N2 C6 C7 -179.3(16) . . . . ?
N2 N1 C2 N4 3(5) . . . . ?
N2 C6 C7 C8 -176.4(12) . . . . ?
N3 N4 C2 N1 4(4) . . . . ?
N4 N3 C1 O1 179(2) . . . . ?
N4 N3 C1 N2 -2(5) . . . . ?
N4 N3 C3 C4 -48(3) . . . . ?
N4 N3 C3 C5 71(3) . . . . ?
N5 C6 C7 C8 0.1(11) . . . . ?
C1 N2 C6 N5 -176.8(18) . . . . ?
C1 N2 C6 C7 0(3) . . . . ?
C1 N3 N4 C2 -4(4) . . . . ?
C1 N3 C3 C4 129(3) . . . . ?
C1 N3 C3 C5 -112(3) . . . . ?
C2 N1 N2 C1 -10(5) . . . . ?
C2 N1 N2 C6 169(2) . . . . ?
C3 N3 N4 C2 172(2) . . . . ?
C3 N3 C1 O1 3(4) . . . . ?
C3 N3 C1 N2 -179(2) . . . . ?
C6 N2 C1 O1 8(4) . . . . ?
C6 N2 C1 N3 -170(2) . . . . ?
C6 N5 C10 C9 1.2(10) . . . . ?
C6 C7 C8 C9 -0.2(13) . . . . ?
C7 C8 C9 C10 0.8(13) . . . . ?
C8 C9 C10 N5 -1.4(12) . . . . ?
C10 N5 C6 N2 176.2(11) . . . . ?
C10 N5 C6 C7 -0.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
####################################################################### 
# 
# 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_db30b_250_autored
_database_code_depnum_ccdc_archive 'CCDC 2332798'
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
david.brook@sjsu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Co N12 O2, B2 F8'
_chemical_formula_sum            'C30 H30 B2 Co F8 N12 O2'
_chemical_formula_weight         823.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H32B2CoF8N12O2
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   13.1032(8)
_cell_length_b                   17.2017(10)
_cell_length_c                   30.254(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6819.2(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1411
_cell_measurement_temperature    250.0(7)
_cell_measurement_theta_max      25.6520
_cell_measurement_theta_min      2.6890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'lustrous black'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0109
-1 0 0 0.0040
1 2 -1 0.0929
-1 -2 1 0.0719
0 -1 -1 0.1064
0 1 1 0.1664
0 2 1 0.1310
0 -2 -1 0.0870

_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.015
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9997 -0.0012 -0.0014 -0.0182 -0.0333 0.0386
-0.9997 0.0012 0.0014 0.0182 0.0333 -0.0386
1.0008 2.0006 -0.9975 -0.0493 0.0340 0.0818
-1.0008 -2.0006 0.9975 0.0493 -0.0340 -0.0818
-0.0012 -0.9991 -1.0019 0.0415 -0.0231 -0.0003
0.0012 0.9991 1.0019 -0.0415 0.0231 0.0003
0.0020 1.9994 1.0038 -0.0657 0.0532 0.0148
-0.0020 -1.9994 -1.0038 0.0657 -0.0532 -0.0148

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            9778
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.0(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -6.00   1.00   20.00    --  -27.28 -57.00  60.00   90
  2  ω    -49.00  42.00   1.00   20.00    --  -27.28  57.00-150.00   91
  3  ω   -100.00 -38.00   1.00   20.00    --  -27.28 -19.00 150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0182799000
_diffrn_orient_matrix_UB_12      -0.0241386000
_diffrn_orient_matrix_UB_13      -0.0172871000
_diffrn_orient_matrix_UB_21      -0.0332399000
_diffrn_orient_matrix_UB_22      0.0301519000
_diffrn_orient_matrix_UB_23      -0.0069793000
_diffrn_orient_matrix_UB_31      0.0385595000
_diffrn_orient_matrix_UB_32      0.0145178000
_diffrn_orient_matrix_UB_33      -0.0142198000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1620
_reflns_number_total             2602
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+45.7583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C00C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N006) \\sim Ueq, Uanis(C007) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C0)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Fixed Sof: N006(0.5) C007(0.5) H00C(0.5) O00G(0.5) C00H(0.5) H00E(0.5)
 H00G(0.5) H00H(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C0(0.5) N2(0.5)
3.a Ternary CH refined with riding coordinates:
 C00C(H00C)
3.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00F(H00F)
3.c Idealised Me refined as rotating group:
 C00H(H00E,H00G,H00H), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Co01 Co 0.125000 0.125000 0.625000 0.0354(3) Uani 1 4 d S T P A .
N002 N 0.125000 0.3906(3) 0.625000 0.0550(13) Uani 1 2 d S T P . .
N003 N 0.2368(3) 0.15060(19) 0.57864(11) 0.0441(8) Uani 1 1 d . . . . .
F004 F 0.2990(3) 0.3431(2) 0.68390(16) 0.1230(16) Uani 1 1 d . . . . .
N005 N 0.125000 0.2358(3) 0.625000 0.0450(11) Uani 1 2 d S T P . .
N006 N 0.1930(15) 0.2748(12) 0.5933(5) 0.031(3) Uani 0.5 1 d . U P A -1
C007 C 0.194(2) 0.3507(18) 0.5895(8) 0.057(6) Uani 0.5 1 d . U P A -1
F008 F 0.3385(3) 0.4336(2) 0.73242(15) 0.1274(16) Uani 1 1 d . . . . .
C009 C 0.2538(3) 0.2265(2) 0.57247(14) 0.0431(9) Uani 1 1 d . . . . .
C00A C 0.3298(4) 0.2530(3) 0.54500(17) 0.0694(14) Uani 1 1 d . . . . .
H00A H 0.340366 0.307126 0.540848 0.083 Uiso 1 1 calc R U . . .
C00B C 0.2961(4) 0.0992(3) 0.55717(15) 0.0563(12) Uani 1 1 d . . . . .
H00B H 0.284066 0.045166 0.561116 0.068 Uiso 1 1 calc R U . . .
C00C C 0.125000 0.4773(4) 0.625000 0.078(2) Uani 1 2 d S TU P A .
H00C H 0.180097 0.494775 0.604407 0.094 Uiso 0.5 1 calc R U P . .
C00D C 0.3733(4) 0.1225(4) 0.52985(16) 0.0744(15) Uani 1 1 d . . . . .
H00D H 0.414717 0.084970 0.515350 0.089 Uiso 1 1 calc R U . . .
B00E B 0.375000 0.375000 0.7066(3) 0.069(2) Uani 1 2 d S T P . .
C00F C 0.3905(4) 0.1993(4) 0.5236(2) 0.0833(18) Uani 1 1 d . . . . .
H00F H 0.443773 0.216080 0.504548 0.100 Uiso 1 1 calc R U . . .
O00G O 0.2377(6) 0.3911(3) 0.5653(2) 0.0676(19) Uani 0.5 1 d . . P A -1
C00H C 0.0297(10) 0.5103(6) 0.6094(5) 0.083(4) Uani 0.5 1 d . . P A -1
H00E H 0.009281 0.484481 0.581927 0.124 Uiso 0.5 1 calc R U P A -1
H00G H 0.038791 0.566030 0.603946 0.124 Uiso 0.5 1 calc R U P A -1
H00H H -0.023346 0.502715 0.631836 0.124 Uiso 0.5 1 calc R U P A -1
C1 C 0.1496(18) 0.5048(9) 0.6673(6) 0.143(7) Uani 0.5 1 d . U P A -1
H1A H 0.177686 0.557411 0.665008 0.214 Uiso 0.5 1 calc R U P A -1
H1B H 0.200419 0.470331 0.680810 0.214 Uiso 0.5 1 calc R U P A -1
H1C H 0.088025 0.505723 0.685657 0.214 Uiso 0.5 1 calc R U P A -1
C0 C 0.0693(18) 0.2766(16) 0.6465(6) 0.030(3) Uani 0.5 1 d . U P A -1
N2 N 0.0660(14) 0.3563(10) 0.6501(6) 0.033(3) Uani 0.5 1 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
Co01 N003 2.075(3) . ?
Co01 N003 2.075(3) 8_545 ?
Co01 N003 2.075(3) 11_455 ?
Co01 N003 2.075(3) 14_445 ?
Co01 N005 1.906(4) . ?
Co01 N005 1.906(4) 14_445 ?
N002 C007 1.56(2) . ?
N002 C00C 1.491(7) . ?
N002 N2 1.235(18) . ?
N003 C009 1.338(5) . ?
N003 C00B 1.345(5) . ?
F004 B00E 1.328(6) . ?
N005 N006 1.472(17) . ?
N005 C0 1.20(2) . ?
N006 C007 1.31(4) . ?
N006 C009 1.311(18) . ?
C007 O00G 1.16(3) . ?
F008 B00E 1.362(7) . ?
C009 C00A 1.375(6) . ?
C00A H00A 0.9500 . ?
C00A C00F 1.381(8) . ?
C00B H00B 0.9500 . ?
C00B C00D 1.366(7) . ?
C00C H00C 1.0000 . ?
C00C H00C 1.0000 11_455 ?
C00C C00H 1.451(11) . ?
C00C C1 1.402(16) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.354(8) . ?
C00F H00F 0.9500 . ?
C00H H00E 0.9800 . ?
C00H H00G 0.9800 . ?
C00H H00H 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C0 N2 1.38(3) . ?

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
N003 Co01 N003 155.49(18) 14_445 8_545 ?
N003 Co01 N003 90.23(18) 14_445 11_455 ?
N003 Co01 N003 94.94(18) 14_445 . ?
N003 Co01 N003 90.23(18) 8_545 . ?
N003 Co01 N003 155.49(18) 11_455 . ?
N003 Co01 N003 94.94(18) 8_545 11_455 ?
N005 Co01 N003 102.25(9) 14_445 . ?
N005 Co01 N003 102.25(9) . 8_545 ?
N005 Co01 N003 77.75(9) . 11_455 ?
N005 Co01 N003 77.75(9) 14_445 8_545 ?
N005 Co01 N003 77.75(9) 14_445 14_445 ?
N005 Co01 N003 77.75(9) . . ?
N005 Co01 N003 102.25(9) 14_445 11_455 ?
N005 Co01 N003 102.25(9) . 14_445 ?
N005 Co01 N005 180.0 . 14_445 ?
C00C N002 C007 116.0(11) . . ?
N2 N002 C007 125.2(7) . . ?
N2 N002 C00C 118.5(8) . . ?
C009 N003 Co01 114.8(3) . . ?
C009 N003 C00B 118.6(4) . . ?
C00B N003 Co01 126.5(3) . . ?
N006 N005 Co01 117.1(8) . . ?
C0 N005 Co01 125.7(12) . . ?
C0 N005 N006 117.0(7) . . ?
C007 N006 N005 121.2(16) . . ?
C007 N006 C009 125.6(17) . . ?
C009 N006 N005 113.1(15) . . ?
N006 C007 N002 112(2) . . ?
O00G C007 N002 117(2) . . ?
O00G C007 N006 131(2) . . ?
N003 C009 C00A 121.9(4) . . ?
N006 C009 N003 116.8(9) . . ?
N006 C009 C00A 121.3(9) . . ?
C009 C00A H00A 120.7 . . ?
C009 C00A C00F 118.7(5) . . ?
C00F C00A H00A 120.7 . . ?
N003 C00B H00B 119.1 . . ?
N003 C00B C00D 121.8(5) . . ?
C00D C00B H00B 119.1 . . ?
N002 C00C H00C 107.520(2) . 11_455 ?
N002 C00C H00C 107.5 . . ?
H00C C00C H00C 145.0 . 11_455 ?
C00H C00C N002 113.1(5) . . ?
C00H C00C H00C 107.5 . . ?
C00H C00C H00C 57.5(6) . 11_455 ?
C1 C00C N002 109.7(7) . . ?
C1 C00C H00C 107.5 . . ?
C1 C00C H00C 59.7(10) . 11_455 ?
C1 C00C C00H 111.3(9) . . ?
C00B C00D H00D 120.2 . . ?
C00F C00D C00B 119.6(5) . . ?
C00F C00D H00D 120.2 . . ?
F004 B00E F004 117.7(9) . 2 ?
F004 B00E F008 109.8(3) 2 2 ?
F004 B00E F008 104.7(2) 2 . ?
F004 B00E F008 104.7(2) . 2 ?
F004 B00E F008 109.8(3) . . ?
F008 B00E F008 110.0(8) . 2 ?
C00A C00F H00F 120.3 . . ?
C00D C00F C00A 119.5(5) . . ?
C00D C00F H00F 120.3 . . ?
C00C C00H H00C 42.7(3) . 11_455 ?
C00C C00H H00E 109.5 . . ?
C00C C00H H00G 109.5 . . ?
C00C C00H H00H 109.5 . . ?
H00E C00H H00C 139.9 . 11_455 ?
H00E C00H H00G 109.5 . . ?
H00E C00H H00H 109.5 . . ?
H00G C00H H00C 107.9 . 11_455 ?
H00G C00H H00H 109.5 . . ?
H00H C00H H00C 70.3 . 11_455 ?
C00C C1 H00C 43.9(5) . 11_455 ?
C00C C1 H1A 109.5 . . ?
C00C C1 H1B 109.5 . . ?
C00C C1 H1C 109.5 . . ?
H1A C1 H00C 113.9 . 11_455 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H00C 134.9 . 11_455 ?
H1B C1 H1C 109.5 . . ?
H1C C1 H00C 67.1 . 11_455 ?
N005 C0 N2 130.1(19) . . ?
N002 N2 C0 113.9(15) . . ?

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
Co01 N003 C009 N006 -5.6(10) . . . . ?
Co01 N003 C009 C00A 175.8(4) . . . . ?
Co01 N003 C00B C00D -174.6(3) . . . . ?
Co01 N005 N006 C007 176.6(18) . . . . ?
Co01 N005 N006 C009 -7.4(16) . . . . ?
Co01 N005 C0 N2 177.1(17) . . . . ?
N003 C009 C00A C00F -0.5(7) . . . . ?
N003 C00B C00D C00F -0.8(8) . . . . ?
N005 N006 C007 N002 5(3) . . . . ?
N005 N006 C007 O00G -175(2) . . . . ?
N005 N006 C009 N003 8.2(16) . . . . ?
N005 N006 C009 C00A -173.2(8) . . . . ?
N005 C0 N2 N002 6(3) . . . . ?
N006 N005 C0 N2 -8(4) . . . . ?
N006 C009 C00A C00F -179.1(11) . . . . ?
C007 N002 C00C C00H 109.5(13) . . . . ?
C007 N002 C00C C1 -125.7(16) . . . . ?
C007 N002 N2 C0 4(3) . . . . ?
C007 N006 C009 N003 -176(2) . . . . ?
C007 N006 C009 C00A 3(3) . . . . ?
C009 N003 C00B C00D 0.7(6) . . . . ?
C009 N006 C007 N002 -169.9(15) . . . . ?
C009 N006 C007 O00G 9(5) . . . . ?
C009 C00A C00F C00D 0.4(9) . . . . ?
C00B N003 C009 N006 178.7(10) . . . . ?
C00B N003 C009 C00A 0.0(6) . . . . ?
C00B C00D C00F C00A 0.2(9) . . . . ?
C00C N002 C007 N006 177.1(16) . . . . ?
C00C N002 C007 O00G -2(3) . . . . ?
C00C N002 N2 C0 177.8(13) . . . . ?
C0 N005 N006 C007 2(3) . . . . ?
C0 N005 N006 C009 177.6(6) . . . . ?
N2 N002 C007 N006 -9(4) . . . . ?
N2 N002 C007 O00G 172.2(8) . . . . ?
N2 N002 C00C C00H -65.2(11) . . . . ?
N2 N002 C00C C1 59.6(14) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.905
