# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_220318l_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2296424'
loop_
_audit_author_name
_audit_author_address
kangqian
;Central China Normal University
China
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H41 B F2 N4 O8 S4 Zn2'
_chemical_formula_sum            'C63 H41 B F2 N4 O8 S4 Zn2'
_chemical_formula_weight         1289.79
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3593(7)
_cell_length_b                   19.4355(11)
_cell_length_c                   19.9874(13)
_cell_angle_alpha                95.969(2)
_cell_angle_beta                 95.883(2)
_cell_angle_gamma                91.084(2)
_cell_volume                     4363.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      60.29
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1106 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.8459.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.1
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67011
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.250
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14362
_reflns_number_total             20378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         20378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+4.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1670
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C62(H62), C63(H63), C4(H4), C16(H16), C3(H3), C22(H22), C15(H15), C6(H6),
 C61(H61), C29(H29), C21(H21), C11(H11), C7(H7), C30(H30), C12(H12), C60(H60),
 C32(H32), C33(H33), C25(H25), C26(H26), C39(H39), C38(H38), C35(H35), C36(H36),
  C48(H48), C52(H52), C49(H49), C51(H51), C50(H50)
1.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C55(H55A,H55B,H55C), C45(H45A,H45B,H45C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 1.43655(3) 0.18268(2) 0.93198(2) 0.02005(10) Uani 1 1 d . . . . .
Zn1 Zn 0.39141(3) 0.16932(2) 0.78151(2) 0.02182(10) Uani 1 1 d . . . . .
S4 S 0.78939(6) 0.58788(4) 0.86903(5) 0.03436(18) Uani 1 1 d . . . . .
S3 S 1.04875(6) 0.60148(4) 0.90465(5) 0.03700(19) Uani 1 1 d . . . . .
S2 S 0.77614(6) 0.75080(4) 0.85674(5) 0.0408(2) Uani 1 1 d . . . . .
S1 S 1.03705(7) 0.76676(4) 0.88318(6) 0.0458(2) Uani 1 1 d . . . . .
O8 O 1.28348(16) 1.12297(10) 0.92635(9) 0.0245(4) Uani 1 1 d . . . . .
O6 O 0.51209(16) 1.09330(10) 0.89866(9) 0.0245(4) Uani 1 1 d . . . . .
O5 O 0.51628(17) 1.09541(10) 0.78681(10) 0.0275(4) Uani 1 1 d . . . . .
O7 O 1.27906(17) 1.09889(10) 0.81371(10) 0.0272(4) Uani 1 1 d . . . . .
O3 O 1.29051(18) 0.24576(11) 0.82937(10) 0.0321(5) Uani 1 1 d . . . . .
O4 O 1.34822(17) 0.27207(10) 0.93934(10) 0.0286(4) Uani 1 1 d . . . . .
O1 O 0.51305(18) 0.24594(11) 0.77845(11) 0.0329(5) Uani 1 1 d . . . . .
O2 O 0.56616(17) 0.23416(10) 0.88750(10) 0.0298(4) Uani 1 1 d . . . . .
F1 F -0.2722(2) 0.11876(13) 0.41820(10) 0.0653(7) Uani 1 1 d . . . . .
F2 F -0.1318(2) 0.07124(11) 0.35452(11) 0.0656(7) Uani 1 1 d . . . . .
N1 N -0.48442(19) 0.19042(12) 0.02841(11) 0.0240(5) Uani 1 1 d . . . . .
N4 N 0.2960(2) 0.17561(12) 0.69069(12) 0.0277(5) Uani 1 1 d . . . . .
N2 N -0.2174(3) 0.17722(14) 0.32513(13) 0.0389(7) Uani 1 1 d . . . . .
C1 C 0.5416(2) 1.06996(14) 0.84201(13) 0.0231(6) Uani 1 1 d . . . . .
C14 C 1.2492(2) 1.08865(14) 0.87073(14) 0.0236(6) Uani 1 1 d . . . . .
N3 N -0.0805(3) 0.17502(14) 0.42989(14) 0.0466(8) Uani 1 1 d . . . . .
C5 C 0.7570(2) 0.89114(14) 0.84593(15) 0.0272(6) Uani 1 1 d . . . . .
C34 C 0.5723(3) 0.26341(15) 0.83453(15) 0.0284(6) Uani 1 1 d . . . . .
C13 C 1.1662(2) 1.02683(14) 0.87059(14) 0.0248(6) Uani 1 1 d . . . . .
C62 C -0.4110(2) 0.14118(15) 0.04971(14) 0.0257(6) Uani 1 1 d . . . . .
H62 H -0.399315 0.101583 0.019297 0.031 Uiso 1 1 calc R U . . .
C2 C 0.6143(2) 1.00608(14) 0.84138(14) 0.0240(6) Uani 1 1 d . . . . .
C24 C 1.2900(2) 0.28279(14) 0.88423(15) 0.0263(6) Uani 1 1 d . . . . .
C23 C 1.2135(2) 0.34502(15) 0.88461(15) 0.0285(6) Uani 1 1 d . . . . .
C20 C 1.0686(3) 0.45909(15) 0.88479(16) 0.0296(6) Uani 1 1 d . . . . .
C63 C -0.3528(2) 0.14667(16) 0.11402(15) 0.0289(6) Uani 1 1 d . . . . .
H63 H -0.302087 0.111061 0.127183 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6937(2) 0.91275(14) 0.90043(15) 0.0269(6) Uani 1 1 d . . . . .
H4 H 0.699073 0.888032 0.939157 0.032 Uiso 1 1 calc R U . . .
C16 C 1.0730(3) 0.94199(15) 0.92915(16) 0.0323(7) Uani 1 1 d . . . . .
H16 H 1.057013 0.925030 0.970297 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6238(2) 0.96957(14) 0.89821(14) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.581638 0.984125 0.935603 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6561(3) 0.32504(15) 0.84004(15) 0.0292(6) Uani 1 1 d . . . . .
C59 C -0.3677(3) 0.20371(16) 0.15970(14) 0.0301(6) Uani 1 1 d . . . . .
C011 C 1.0276(2) 0.90633(15) 0.86778(16) 0.0288(6) Uani 1 1 d . . . . .
C56 C -0.3011(3) 0.21004(17) 0.22752(15) 0.0347(7) Uani 1 1 d . . . . .
C22 C 1.2141(3) 0.39135(15) 0.94227(15) 0.0300(6) Uani 1 1 d . . . . .
H22 H 1.263265 0.383890 0.982092 0.036 Uiso 1 1 calc R U . . .
C15 C 1.1410(3) 1.00179(15) 0.93080(15) 0.0289(6) Uani 1 1 d . . . . .
H15 H 1.170749 1.026089 0.973036 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7457(3) 0.92627(15) 0.78828(15) 0.0308(6) Uani 1 1 d . . . . .
H6 H 0.787167 0.911401 0.750689 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9575(3) 0.84071(15) 0.86594(16) 0.0298(6) Uani 1 1 d . . . . .
C61 C -0.4994(3) 0.24609(16) 0.07255(15) 0.0306(6) Uani 1 1 d . . . . .
H61 H -0.550044 0.281273 0.058182 0.037 Uiso 1 1 calc R U . . .
C29 C 0.8142(3) 0.39621(15) 0.90247(16) 0.0324(7) Uani 1 1 d . . . . .
H29 H 0.874552 0.403162 0.939311 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9873(3) 0.51737(15) 0.88384(16) 0.0309(7) Uani 1 1 d . . . . .
C21 C 1.1432(3) 0.44845(16) 0.94190(16) 0.0323(7) Uani 1 1 d . . . . .
H21 H 1.145745 0.480695 0.981184 0.039 Uiso 1 1 calc R U . . .
C11 C 1.0509(3) 0.93100(16) 0.80773(16) 0.0333(7) Uani 1 1 d . . . . .
H11 H 1.020423 0.906751 0.765610 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6731(3) 0.98349(15) 0.78610(15) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.664042 1.006956 0.746579 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7985(2) 0.44618(15) 0.85639(16) 0.0290(6) Uani 1 1 d . . . . .
C27 C 0.8688(3) 0.51088(15) 0.86788(16) 0.0304(6) Uani 1 1 d . . . . .
C30 C 0.7423(3) 0.33697(15) 0.89444(15) 0.0309(6) Uani 1 1 d . . . . .
H30 H 0.752142 0.304241 0.926568 0.037 Uiso 1 1 calc R U . . .
C8 C 0.8394(3) 0.83348(15) 0.85335(15) 0.0291(6) Uani 1 1 d . . . . .
C17 C 0.9116(3) 0.71082(15) 0.87549(18) 0.0355(7) Uani 1 1 d . . . . .
C12 C 1.1191(3) 0.99134(16) 0.80945(16) 0.0330(7) Uani 1 1 d . . . . .
H12 H 1.133775 1.008624 0.768237 0.040 Uiso 1 1 calc R U . . .
C60 C -0.4445(3) 0.25394(18) 0.13739(15) 0.0353(7) Uani 1 1 d . . . . .
H60 H -0.458650 0.293565 0.167191 0.042 Uiso 1 1 calc R U . . .
C57 C -0.2954(3) 0.15703(18) 0.27076(15) 0.0367(7) Uani 1 1 d . . . . .
C53 C -0.1713(3) 0.24255(18) 0.31872(16) 0.0427(8) Uani 1 1 d . . . . .
C32 C 0.6425(3) 0.37250(17) 0.79253(17) 0.0376(7) Uani 1 1 d . . . . .
H32 H 0.585700 0.363479 0.754122 0.045 Uiso 1 1 calc R U . . .
C54 C -0.2261(3) 0.26461(19) 0.25684(16) 0.0417(8) Uani 1 1 d . . . . .
C37 C 0.1427(3) 0.19833(18) 0.57656(17) 0.0425(8) Uani 1 1 d . . . . .
C18 C 0.9166(3) 0.64290(15) 0.88225(18) 0.0344(7) Uani 1 1 d . . . . .
C33 C 0.7121(3) 0.43333(17) 0.80117(18) 0.0382(8) Uani 1 1 d . . . . .
H33 H 0.700625 0.466261 0.769331 0.046 Uiso 1 1 calc R U . . .
C25 C 1.1398(3) 0.35601(17) 0.82655(16) 0.0375(7) Uani 1 1 d . . . . .
H25 H 1.138731 0.324304 0.786949 0.045 Uiso 1 1 calc R U . . .
C26 C 1.0690(3) 0.41251(18) 0.82655(17) 0.0418(8) Uani 1 1 d . . . . .
H26 H 1.019998 0.420019 0.786695 0.050 Uiso 1 1 calc R U . . .
C40 C 0.0617(3) 0.20513(19) 0.51513(17) 0.0476(9) Uani 1 1 d . . . . .
C58 C -0.3645(3) 0.09098(18) 0.26314(16) 0.0410(8) Uani 1 1 d . . . . .
H58A H -0.312234 0.052463 0.253547 0.061 Uiso 1 1 calc R U . . .
H58B H -0.427428 0.091131 0.225734 0.061 Uiso 1 1 calc R U . . .
H58C H -0.399815 0.085547 0.305090 0.061 Uiso 1 1 calc R U . . .
C44 C -0.0219(4) 0.15461(18) 0.48628(17) 0.0508(10) Uani 1 1 d . . . . .
C43 C -0.0359(4) 0.24052(19) 0.42145(18) 0.0490(10) Uani 1 1 d . . . . .
C39 C 0.1812(3) 0.15830(19) 0.68544(17) 0.0430(8) Uani 1 1 d . . . . .
H39 H 0.151733 0.137239 0.721439 0.052 Uiso 1 1 calc R U . . .
C38 C 0.1024(3) 0.16941(18) 0.63019(18) 0.0468(9) Uani 1 1 d . . . . .
H38 H 0.020845 0.157111 0.629383 0.056 Uiso 1 1 calc R U . . .
C55 C -0.2090(4) 0.33190(19) 0.22924(18) 0.0511(10) Uani 1 1 d . . . . .
H55A H -0.246240 0.368485 0.256568 0.077 Uiso 1 1 calc R U . . .
H55B H -0.245460 0.328751 0.182361 0.077 Uiso 1 1 calc R U . . .
H55C H -0.124177 0.342785 0.230607 0.077 Uiso 1 1 calc R U . . .
C46 C -0.0815(4) 0.27448(19) 0.36626(17) 0.0494(10) Uani 1 1 d . . . . .
C41 C 0.0551(4) 0.2601(2) 0.47536(18) 0.0543(11) Uani 1 1 d . . . . .
C35 C 0.3346(3) 0.20866(19) 0.64054(17) 0.0444(8) Uani 1 1 d . . . . .
H35 H 0.414592 0.225134 0.645033 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2620(4) 0.2195(2) 0.58279(19) 0.0540(10) Uani 1 1 d . . . . .
H36 H 0.293099 0.241094 0.547624 0.065 Uiso 1 1 calc R U . . .
C45 C -0.0465(5) 0.0852(2) 0.5081(2) 0.0732(15) Uani 1 1 d . . . . .
H45A H 0.025128 0.069135 0.532650 0.110 Uiso 1 1 calc R U . . .
H45B H -0.070570 0.052334 0.468172 0.110 Uiso 1 1 calc R U . . .
H45C H -0.110265 0.088399 0.537652 0.110 Uiso 1 1 calc R U . . .
C47 C -0.0283(5) 0.3430(2) 0.3551(2) 0.0696(15) Uani 1 1 d . . . . .
C48 C -0.0801(6) 0.4026(2) 0.3757(3) 0.096(2) Uani 1 1 d . . . . .
H48 H -0.148819 0.402243 0.399041 0.115 Uiso 1 1 calc R U . . .
C52 C 0.0742(5) 0.3441(3) 0.3200(2) 0.091(2) Uani 1 1 d . . . . .
H52 H 0.108146 0.301586 0.305305 0.110 Uiso 1 1 calc R U . . .
B1 B -0.1778(4) 0.1335(2) 0.3826(2) 0.0483(11) Uani 1 1 d . . . . .
C49 C -0.0257(7) 0.4689(3) 0.3604(3) 0.106(2) Uani 1 1 d . . . . .
H49 H -0.057351 0.512484 0.373924 0.127 Uiso 1 1 calc R U . . .
C42 C 0.1238(5) 0.3284(2) 0.4908(2) 0.0870(19) Uani 1 1 d . . . . .
H42A H 0.154653 0.334603 0.538747 0.131 Uiso 1 1 calc R U . . .
H42B H 0.071470 0.366347 0.480805 0.131 Uiso 1 1 calc R U . . .
H42C H 0.189911 0.328481 0.462907 0.131 Uiso 1 1 calc R U . . .
C51 C 0.1260(7) 0.4057(4) 0.3065(3) 0.109(2) Uani 1 1 d . . . . .
H51 H 0.196327 0.406314 0.284642 0.130 Uiso 1 1 calc R U . . .
C50 C 0.0733(8) 0.4635(5) 0.3256(4) 0.114(3) Uani 1 1 d . . . . .
H50 H 0.106665 0.505336 0.314137 0.137 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 Zn1 2.9819(6) 1_655 ?
Zn2 O8 2.0590(19) 1_545 ?
Zn2 O6 2.0323(18) 1_645 ?
Zn2 O4 2.0222(19) . ?
Zn2 O2 2.087(2) 1_655 ?
Zn2 N1 2.031(2) 1_756 ?
Zn1 O5 2.0407(19) 1_545 ?
Zn1 O7 2.050(2) 1_445 ?
Zn1 O3 2.105(2) 1_455 ?
Zn1 O1 2.022(2) . ?
Zn1 N4 2.033(2) . ?
S4 C27 1.761(3) . ?
S4 C18 1.762(3) . ?
S3 C19 1.758(3) . ?
S3 C18 1.757(3) . ?
S2 C8 1.759(3) . ?
S2 C17 1.760(3) . ?
S1 C9 1.758(3) . ?
S1 C17 1.761(3) . ?
O8 C14 1.257(3) . ?
O6 C1 1.256(3) . ?
O5 C1 1.264(3) . ?
O7 C14 1.256(3) . ?
O3 C24 1.248(3) . ?
O4 C24 1.264(3) . ?
O1 C34 1.258(4) . ?
O2 C34 1.260(3) . ?
F1 B1 1.388(5) . ?
F2 B1 1.412(5) . ?
N1 C62 1.355(3) . ?
N1 C61 1.348(4) . ?
N4 C39 1.332(4) . ?
N4 C35 1.350(4) . ?
N2 C57 1.349(4) . ?
N2 C53 1.388(4) . ?
N2 B1 1.535(4) . ?
C1 C2 1.504(4) . ?
C14 C13 1.512(4) . ?
N3 C44 1.349(4) . ?
N3 C43 1.394(4) . ?
N3 B1 1.536(5) . ?
C5 C4 1.399(4) . ?
C5 C6 1.395(4) . ?
C5 C8 1.484(4) . ?
C34 C31 1.504(4) . ?
C13 C15 1.398(4) . ?
C13 C12 1.390(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.377(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.386(4) . ?
C24 C23 1.503(4) . ?
C23 C22 1.386(4) . ?
C23 C25 1.397(4) . ?
C20 C19 1.476(4) . ?
C20 C21 1.386(4) . ?
C20 C26 1.399(5) . ?
C63 H63 0.9500 . ?
C63 C59 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.374(4) . ?
C16 H16 0.9500 . ?
C16 C011 1.389(4) . ?
C16 C15 1.379(4) . ?
C3 H3 0.9500 . ?
C31 C30 1.383(4) . ?
C31 C32 1.391(4) . ?
C59 C56 1.475(4) . ?
C59 C60 1.399(4) . ?
C011 C9 1.486(4) . ?
C011 C11 1.386(4) . ?
C56 C57 1.410(4) . ?
C56 C54 1.389(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.383(4) . ?
C15 H15 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.399(4) . ?
C9 C8 1.341(4) . ?
C61 H61 0.9500 . ?
C61 C60 1.372(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.408(4) . ?
C29 C30 1.385(4) . ?
C19 C27 1.351(4) . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C7 H7 0.9500 . ?
C28 C27 1.461(4) . ?
C28 C33 1.399(4) . ?
C30 H30 0.9500 . ?
C17 C18 1.342(4) . ?
C12 H12 0.9500 . ?
C60 H60 0.9500 . ?
C57 C58 1.478(5) . ?
C53 C54 1.437(4) . ?
C53 C46 1.408(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(4) . ?
C54 C55 1.488(5) . ?
C37 C40 1.476(4) . ?
C37 C38 1.375(5) . ?
C37 C36 1.398(5) . ?
C33 H33 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.373(4) . ?
C26 H26 0.9500 . ?
C40 C44 1.390(5) . ?
C40 C41 1.396(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C44 C45 1.491(5) . ?
C43 C46 1.403(4) . ?
C43 C41 1.431(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(4) . ?
C38 H38 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C46 C47 1.499(5) . ?
C41 C42 1.514(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(5) . ?
C36 H36 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 C48 1.355(8) . ?
C47 C52 1.421(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.492(8) . ?
C52 H52 0.9500 . ?
C52 C51 1.386(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C50 1.322(10) . ?
C50 H50 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Zn2 Zn1 84.36(5) 1_545 1_655 ?
O8 Zn2 O2 151.96(8) 1_545 1_655 ?
O6 Zn2 Zn1 74.01(5) 1_645 1_655 ?
O6 Zn2 O8 85.19(8) 1_645 1_545 ?
O6 Zn2 O2 86.80(8) 1_645 1_655 ?
O4 Zn2 Zn1 91.15(6) . 1_655 ?
O4 Zn2 O8 92.76(8) . 1_545 ?
O4 Zn2 O6 165.15(8) . 1_645 ?
O4 Zn2 O2 88.20(8) . 1_655 ?
O4 Zn2 N1 97.67(9) . 1_756 ?
O2 Zn2 Zn1 67.60(6) 1_655 1_655 ?
N1 Zn2 Zn1 163.75(7) 1_756 1_655 ?
N1 Zn2 O8 108.68(9) 1_756 1_545 ?
N1 Zn2 O6 96.92(8) 1_756 1_645 ?
N1 Zn2 O2 98.94(9) 1_756 1_655 ?
O5 Zn1 Zn2 83.55(5) 1_545 1_455 ?
O5 Zn1 O7 86.47(8) 1_545 1_445 ?
O5 Zn1 O3 150.27(8) 1_545 1_455 ?
O7 Zn1 Zn2 73.70(5) 1_445 1_455 ?
O7 Zn1 O3 86.16(8) 1_445 1_455 ?
O3 Zn1 Zn2 66.74(6) 1_455 1_455 ?
O1 Zn1 Zn2 89.97(6) . 1_455 ?
O1 Zn1 O5 93.05(8) . 1_545 ?
O1 Zn1 O7 163.62(8) . 1_445 ?
O1 Zn1 O3 86.20(9) . 1_455 ?
O1 Zn1 N4 99.02(9) . . ?
N4 Zn1 Zn2 156.03(7) . 1_455 ?
N4 Zn1 O5 117.80(9) . 1_545 ?
N4 Zn1 O7 95.65(9) . 1_445 ?
N4 Zn1 O3 91.59(9) . 1_455 ?
C27 S4 C18 94.77(14) . . ?
C18 S3 C19 94.72(14) . . ?
C8 S2 C17 95.37(14) . . ?
C9 S1 C17 95.22(14) . . ?
C14 O8 Zn2 117.67(17) . 1_565 ?
C1 O6 Zn2 132.81(17) . 1_465 ?
C1 O5 Zn1 119.30(18) . 1_565 ?
C14 O7 Zn1 133.52(18) . 1_665 ?
C24 O3 Zn1 140.58(18) . 1_655 ?
C24 O4 Zn2 112.59(18) . . ?
C34 O1 Zn1 113.46(18) . . ?
C34 O2 Zn2 137.02(19) . 1_455 ?
C62 N1 Zn2 121.08(19) . 1_354 ?
C61 N1 Zn2 121.11(18) . 1_354 ?
C61 N1 C62 117.8(2) . . ?
C39 N4 Zn1 117.3(2) . . ?
C39 N4 C35 117.2(3) . . ?
C35 N4 Zn1 124.1(2) . . ?
C57 N2 C53 109.1(3) . . ?
C57 N2 B1 126.1(3) . . ?
C53 N2 B1 124.7(3) . . ?
O6 C1 O5 126.0(2) . . ?
O6 C1 C2 115.7(2) . . ?
O5 C1 C2 118.3(2) . . ?
O8 C14 C13 118.4(2) . . ?
O7 C14 O8 126.8(3) . . ?
O7 C14 C13 114.8(2) . . ?
C44 N3 C43 107.7(3) . . ?
C44 N3 B1 126.5(3) . . ?
C43 N3 B1 125.8(3) . . ?
C4 C5 C8 118.1(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 C8 122.2(3) . . ?
O1 C34 O2 125.4(3) . . ?
O1 C34 C31 118.0(3) . . ?
O2 C34 C31 116.5(3) . . ?
C15 C13 C14 121.4(3) . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 C15 118.8(3) . . ?
N1 C62 H62 119.0 . . ?
N1 C62 C63 122.1(3) . . ?
C63 C62 H62 119.0 . . ?
C3 C2 C1 119.0(2) . . ?
C7 C2 C1 121.3(2) . . ?
C7 C2 C3 119.6(3) . . ?
O3 C24 O4 125.3(3) . . ?
O3 C24 C23 117.1(2) . . ?
O4 C24 C23 117.5(3) . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 C25 119.5(3) . . ?
C25 C23 C24 119.8(3) . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 C26 119.0(3) . . ?
C26 C20 C19 118.9(3) . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C59 120.5(3) . . ?
C59 C63 H63 119.7 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C011 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C011 120.5(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C30 C31 C34 120.2(3) . . ?
C30 C31 C32 119.8(3) . . ?
C32 C31 C34 119.9(3) . . ?
C63 C59 C56 119.8(3) . . ?
C63 C59 C60 116.9(3) . . ?
C60 C59 C56 123.3(3) . . ?
C16 C011 C9 120.5(3) . . ?
C11 C011 C16 119.8(3) . . ?
C11 C011 C9 119.7(3) . . ?
C57 C56 C59 124.1(3) . . ?
C54 C56 C59 126.9(3) . . ?
C54 C56 C57 108.7(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C13 C15 H15 119.9 . . ?
C16 C15 C13 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C011 C9 S1 116.7(2) . . ?
C8 C9 S1 117.6(2) . . ?
C8 C9 C011 125.7(3) . . ?
N1 C61 H61 118.7 . . ?
N1 C61 C60 122.6(3) . . ?
C60 C61 H61 118.7 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C20 C19 S3 117.7(2) . . ?
C27 C19 S3 117.5(2) . . ?
C27 C19 C20 124.8(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C011 C11 H11 120.2 . . ?
C011 C11 C12 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C2 C7 C6 120.2(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C29 C28 C27 120.2(3) . . ?
C33 C28 C29 118.5(3) . . ?
C33 C28 C27 121.3(3) . . ?
C19 C27 S4 116.9(2) . . ?
C19 C27 C28 126.3(3) . . ?
C28 C27 S4 116.5(2) . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C5 C8 S2 117.1(2) . . ?
C9 C8 S2 117.3(2) . . ?
C9 C8 C5 125.1(3) . . ?
S2 C17 S1 114.51(16) . . ?
C18 C17 S2 121.7(2) . . ?
C18 C17 S1 123.8(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.1(3) . . ?
C61 C60 H60 119.9 . . ?
N2 C57 C56 108.5(3) . . ?
N2 C57 C58 123.0(3) . . ?
C56 C57 C58 128.4(3) . . ?
N2 C53 C54 108.0(3) . . ?
N2 C53 C46 121.3(3) . . ?
C46 C53 C54 130.6(3) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C56 C54 C53 105.7(3) . . ?
C56 C54 C55 126.2(3) . . ?
C53 C54 C55 128.1(3) . . ?
C38 C37 C40 120.2(3) . . ?
C38 C37 C36 117.3(3) . . ?
C36 C37 C40 122.5(3) . . ?
S3 C18 S4 114.50(17) . . ?
C17 C18 S4 122.2(2) . . ?
C17 C18 S3 123.3(2) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
C23 C25 H25 119.9 . . ?
C26 C25 C23 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C20 C26 H26 119.7 . . ?
C25 C26 C20 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C44 C40 C37 123.9(3) . . ?
C44 C40 C41 108.1(3) . . ?
C41 C40 C37 128.0(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N3 C44 C40 110.2(3) . . ?
N3 C44 C45 120.9(3) . . ?
C40 C44 C45 128.9(3) . . ?
N3 C43 C46 120.0(3) . . ?
N3 C43 C41 108.3(3) . . ?
C46 C43 C41 131.8(3) . . ?
N4 C39 H39 118.3 . . ?
N4 C39 C38 123.4(3) . . ?
C38 C39 H39 118.3 . . ?
C37 C38 C39 119.7(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C46 C47 119.6(3) . . ?
C43 C46 C53 120.5(3) . . ?
C43 C46 C47 119.7(3) . . ?
C40 C41 C43 105.8(3) . . ?
C40 C41 C42 126.0(3) . . ?
C43 C41 C42 128.0(3) . . ?
N4 C35 H35 118.7 . . ?
N4 C35 C36 122.5(3) . . ?
C36 C35 H35 118.7 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C47 C46 120.4(5) . . ?
C48 C47 C52 120.7(5) . . ?
C52 C47 C46 118.8(5) . . ?
C47 C48 H48 121.1 . . ?
C47 C48 C49 117.8(7) . . ?
C49 C48 H48 121.1 . . ?
C47 C52 H52 119.2 . . ?
C51 C52 C47 121.7(7) . . ?
C51 C52 H52 119.2 . . ?
F1 B1 F2 109.7(3) . . ?
F1 B1 N2 110.7(3) . . ?
F1 B1 N3 110.0(3) . . ?
F2 B1 N2 108.8(3) . . ?
F2 B1 N3 109.8(3) . . ?
N2 B1 N3 107.8(3) . . ?
C48 C49 H49 121.8 . . ?
C50 C49 C48 116.3(7) . . ?
C50 C49 H49 121.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C52 C51 H51 121.4 . . ?
C50 C51 C52 117.1(8) . . ?
C50 C51 H51 121.4 . . ?
C49 C50 H50 116.8 . . ?
C51 C50 C49 126.3(7) . . ?
C51 C50 H50 116.8 . . ?

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
Zn2 O8 C14 O7 -19.3(4) 1_565 . . . ?
Zn2 O8 C14 C13 158.63(18) 1_565 . . . ?
Zn2 O6 C1 O5 -9.5(4) 1_465 . . . ?
Zn2 O6 C1 C2 170.06(17) 1_465 . . . ?
Zn2 O4 C24 O3 -4.2(4) . . . . ?
Zn2 O4 C24 C23 175.6(2) . . . . ?
Zn2 O2 C34 O1 -32.4(5) 1_455 . . . ?
Zn2 O2 C34 C31 146.4(2) 1_455 . . . ?
Zn2 N1 C62 C63 177.4(2) 1_354 . . . ?
Zn2 N1 C61 C60 -178.0(2) 1_354 . . . ?
Zn1 O5 C1 O6 -12.8(4) 1_565 . . . ?
Zn1 O5 C1 C2 167.67(18) 1_565 . . . ?
Zn1 O7 C14 O8 0.9(4) 1_665 . . . ?
Zn1 O7 C14 C13 -177.00(17) 1_665 . . . ?
Zn1 O3 C24 O4 -18.0(5) 1_655 . . . ?
Zn1 O3 C24 C23 162.2(2) 1_655 . . . ?
Zn1 O1 C34 O2 5.3(4) . . . . ?
Zn1 O1 C34 C31 -173.5(2) . . . . ?
Zn1 N4 C39 C38 170.5(3) . . . . ?
Zn1 N4 C35 C36 -171.6(3) . . . . ?
S3 C19 C27 S4 0.6(4) . . . . ?
S3 C19 C27 C28 -172.8(3) . . . . ?
S2 C17 C18 S4 3.0(5) . . . . ?
S2 C17 C18 S3 -177.0(2) . . . . ?
S1 C9 C8 S2 1.0(4) . . . . ?
S1 C9 C8 C5 172.3(2) . . . . ?
S1 C17 C18 S4 -176.0(2) . . . . ?
S1 C17 C18 S3 3.9(5) . . . . ?
O8 C14 C13 C15 -9.1(4) . . . . ?
O8 C14 C13 C12 174.7(3) . . . . ?
O6 C1 C2 C3 12.7(4) . . . . ?
O6 C1 C2 C7 -166.3(3) . . . . ?
O5 C1 C2 C3 -167.7(3) . . . . ?
O5 C1 C2 C7 13.3(4) . . . . ?
O7 C14 C13 C15 169.1(3) . . . . ?
O7 C14 C13 C12 -7.2(4) . . . . ?
O3 C24 C23 C22 -175.6(3) . . . . ?
O3 C24 C23 C25 5.2(4) . . . . ?
O4 C24 C23 C22 4.6(4) . . . . ?
O4 C24 C23 C25 -174.7(3) . . . . ?
O1 C34 C31 C30 -165.0(3) . . . . ?
O1 C34 C31 C32 18.9(4) . . . . ?
O2 C34 C31 C30 16.1(4) . . . . ?
O2 C34 C31 C32 -160.0(3) . . . . ?
N1 C62 C63 C59 -0.1(4) . . . . ?
N1 C61 C60 C59 1.2(5) . . . . ?
N4 C39 C38 C37 1.5(6) . . . . ?
N4 C35 C36 C37 2.8(6) . . . . ?
N2 C53 C54 C56 -1.7(4) . . . . ?
N2 C53 C54 C55 177.5(4) . . . . ?
N2 C53 C46 C43 0.3(6) . . . . ?
N2 C53 C46 C47 175.9(4) . . . . ?
C1 C2 C3 C4 -177.1(3) . . . . ?
C1 C2 C7 C6 176.3(3) . . . . ?
C14 C13 C15 C16 -174.6(3) . . . . ?
C14 C13 C12 C11 174.5(3) . . . . ?
N3 C43 C46 C53 -0.7(7) . . . . ?
N3 C43 C46 C47 -176.3(4) . . . . ?
N3 C43 C41 C40 -0.3(5) . . . . ?
N3 C43 C41 C42 -175.5(5) . . . . ?
C5 C4 C3 C2 0.5(4) . . . . ?
C5 C6 C7 C2 1.2(5) . . . . ?
C34 C31 C30 C29 -175.3(3) . . . . ?
C34 C31 C32 C33 173.4(3) . . . . ?
C62 N1 C61 C60 -0.6(4) . . . . ?
C62 C63 C59 C56 -177.6(3) . . . . ?
C62 C63 C59 C60 0.6(4) . . . . ?
C24 C23 C22 C21 180.0(3) . . . . ?
C24 C23 C25 C26 179.6(3) . . . . ?
C23 C22 C21 C20 1.8(5) . . . . ?
C23 C25 C26 C20 -0.9(5) . . . . ?
C20 C19 C27 S4 -179.2(2) . . . . ?
C20 C19 C27 C28 7.4(5) . . . . ?
C63 C59 C56 C57 -49.8(5) . . . . ?
C63 C59 C56 C54 123.7(4) . . . . ?
C63 C59 C60 C61 -1.2(5) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C4 C5 C8 S2 69.0(3) . . . . ?
C4 C5 C8 C9 -102.3(4) . . . . ?
C16 C011 C9 S1 -75.3(3) . . . . ?
C16 C011 C9 C8 103.7(4) . . . . ?
C16 C011 C11 C12 -0.3(5) . . . . ?
C3 C2 C7 C6 -2.8(4) . . . . ?
C31 C32 C33 C28 2.0(5) . . . . ?
C59 C56 C57 N2 173.5(3) . . . . ?
C59 C56 C57 C58 -9.6(6) . . . . ?
C59 C56 C54 C53 -172.6(3) . . . . ?
C59 C56 C54 C55 8.1(6) . . . . ?
C011 C16 C15 C13 -0.8(4) . . . . ?
C011 C9 C8 S2 -177.9(2) . . . . ?
C011 C9 C8 C5 -6.6(5) . . . . ?
C011 C11 C12 C13 1.2(5) . . . . ?
C56 C59 C60 C61 177.0(3) . . . . ?
C22 C23 C25 C26 0.3(5) . . . . ?
C15 C13 C12 C11 -1.8(5) . . . . ?
C15 C16 C011 C9 178.1(3) . . . . ?
C15 C16 C011 C11 0.1(4) . . . . ?
C6 C5 C4 C3 -2.1(4) . . . . ?
C6 C5 C8 S2 -114.4(3) . . . . ?
C6 C5 C8 C9 74.3(4) . . . . ?
C9 S1 C17 S2 -0.6(2) . . . . ?
C9 S1 C17 C18 178.5(3) . . . . ?
C9 C011 C11 C12 -178.3(3) . . . . ?
C61 N1 C62 C63 0.0(4) . . . . ?
C29 C28 C27 S4 -125.5(3) . . . . ?
C29 C28 C27 C19 47.9(5) . . . . ?
C29 C28 C33 C32 0.5(5) . . . . ?
C19 S3 C18 S4 12.5(2) . . . . ?
C19 S3 C18 C17 -167.4(3) . . . . ?
C19 C20 C21 C22 176.7(3) . . . . ?
C19 C20 C26 C25 -177.2(3) . . . . ?
C21 C20 C19 S3 56.7(4) . . . . ?
C21 C20 C19 C27 -123.6(4) . . . . ?
C21 C20 C26 C25 1.8(5) . . . . ?
C11 C011 C9 S1 102.8(3) . . . . ?
C11 C011 C9 C8 -78.3(4) . . . . ?
C7 C2 C3 C4 1.9(4) . . . . ?
C28 C29 C30 C31 1.8(5) . . . . ?
C27 S4 C18 S3 -12.3(2) . . . . ?
C27 S4 C18 C17 167.7(3) . . . . ?
C27 C28 C33 C32 -177.4(3) . . . . ?
C30 C31 C32 C33 -2.7(5) . . . . ?
C30 C29 C28 C27 175.5(3) . . . . ?
C30 C29 C28 C33 -2.4(5) . . . . ?
C8 S2 C17 S1 1.0(2) . . . . ?
C8 S2 C17 C18 -178.1(3) . . . . ?
C8 C5 C4 C3 174.6(3) . . . . ?
C8 C5 C6 C7 -175.3(3) . . . . ?
C17 S2 C8 C5 -173.2(3) . . . . ?
C17 S2 C8 C9 -1.2(3) . . . . ?
C17 S1 C9 C011 178.8(3) . . . . ?
C17 S1 C9 C8 -0.2(3) . . . . ?
C12 C13 C15 C16 1.6(4) . . . . ?
C60 C59 C56 C57 132.1(4) . . . . ?
C60 C59 C56 C54 -54.5(5) . . . . ?
C57 N2 C53 C54 1.1(4) . . . . ?
C57 N2 C53 C46 -175.7(4) . . . . ?
C57 N2 B1 F1 -64.6(5) . . . . ?
C57 N2 B1 F2 56.1(5) . . . . ?
C57 N2 B1 N3 175.1(3) . . . . ?
C57 C56 C54 C53 1.7(4) . . . . ?
C57 C56 C54 C55 -177.6(4) . . . . ?
C53 N2 C57 C56 -0.1(4) . . . . ?
C53 N2 C57 C58 -177.2(3) . . . . ?
C53 N2 B1 F1 120.4(4) . . . . ?
C53 N2 B1 F2 -118.9(4) . . . . ?
C53 N2 B1 N3 0.1(5) . . . . ?
C53 C46 C47 C48 85.6(5) . . . . ?
C53 C46 C47 C52 -91.7(5) . . . . ?
C32 C31 C30 C29 0.8(5) . . . . ?
C54 C56 C57 N2 -1.0(4) . . . . ?
C54 C56 C57 C58 175.9(4) . . . . ?
C54 C53 C46 C43 -175.7(4) . . . . ?
C54 C53 C46 C47 -0.1(7) . . . . ?
C37 C40 C44 N3 -178.6(4) . . . . ?
C37 C40 C44 C45 -1.4(8) . . . . ?
C37 C40 C41 C43 178.9(4) . . . . ?
C37 C40 C41 C42 -5.9(8) . . . . ?
C18 S4 C27 C19 7.1(3) . . . . ?
C18 S4 C27 C28 -178.9(3) . . . . ?
C18 S3 C19 C20 171.9(3) . . . . ?
C18 S3 C19 C27 -7.9(3) . . . . ?
C33 C28 C27 S4 52.3(4) . . . . ?
C33 C28 C27 C19 -134.3(4) . . . . ?
C25 C23 C22 C21 -0.7(5) . . . . ?
C26 C20 C19 S3 -124.4(3) . . . . ?
C26 C20 C19 C27 55.4(5) . . . . ?
C26 C20 C21 C22 -2.3(5) . . . . ?
C40 C37 C38 C39 175.0(4) . . . . ?
C40 C37 C36 C35 -177.0(4) . . . . ?
C44 N3 C43 C46 -179.9(4) . . . . ?
C44 N3 C43 C41 0.5(5) . . . . ?
C44 N3 B1 F1 59.6(5) . . . . ?
C44 N3 B1 F2 -61.2(5) . . . . ?
C44 N3 B1 N2 -179.5(4) . . . . ?
C44 C40 C41 C43 0.0(5) . . . . ?
C44 C40 C41 C42 175.3(5) . . . . ?
C43 N3 C44 C40 -0.5(5) . . . . ?
C43 N3 C44 C45 -178.0(4) . . . . ?
C43 N3 B1 F1 -121.3(4) . . . . ?
C43 N3 B1 F2 117.8(4) . . . . ?
C43 N3 B1 N2 -0.5(6) . . . . ?
C43 C46 C47 C48 -98.8(5) . . . . ?
C43 C46 C47 C52 83.9(5) . . . . ?
C39 N4 C35 C36 -5.4(5) . . . . ?
C38 C37 C40 C44 -40.7(6) . . . . ?
C38 C37 C40 C41 140.6(5) . . . . ?
C38 C37 C36 C35 2.1(6) . . . . ?
C46 C53 C54 C56 174.7(4) . . . . ?
C46 C53 C54 C55 -6.1(7) . . . . ?
C46 C43 C41 C40 -179.8(5) . . . . ?
C46 C43 C41 C42 5.1(9) . . . . ?
C46 C47 C48 C49 -177.5(4) . . . . ?
C46 C47 C52 C51 178.4(4) . . . . ?
C41 C40 C44 N3 0.3(5) . . . . ?
C41 C40 C44 C45 177.5(5) . . . . ?
C41 C43 C46 C53 178.6(5) . . . . ?
C41 C43 C46 C47 3.1(8) . . . . ?
C35 N4 C39 C38 3.3(5) . . . . ?
C36 C37 C40 C44 138.3(4) . . . . ?
C36 C37 C40 C41 -40.3(7) . . . . ?
C36 C37 C38 C39 -4.1(5) . . . . ?
C47 C48 C49 C50 0.7(7) . . . . ?
C47 C52 C51 C50 -2.5(8) . . . . ?
C48 C47 C52 C51 1.1(7) . . . . ?
C48 C49 C50 C51 -2.3(10) . . . . ?
C52 C47 C48 C49 -0.2(6) . . . . ?
C52 C51 C50 C49 3.2(10) . . . . ?
B1 N2 C57 C56 -175.7(4) . . . . ?
B1 N2 C57 C58 7.1(6) . . . . ?
B1 N2 C53 C54 176.8(4) . . . . ?
B1 N2 C53 C46 0.0(6) . . . . ?
B1 N3 C44 C40 178.6(4) . . . . ?
B1 N3 C44 C45 1.2(7) . . . . ?
B1 N3 C43 C46 0.9(7) . . . . ?
B1 N3 C43 C41 -178.6(4) . . . . ?

_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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2323638'
loop_
_audit_author_name
_audit_author_address
'kang qian'
;Central China Normal University
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H41 B Co2 F2 N4 O8 S4, 0.5[]'
_chemical_formula_sum            'C63 H41 B Co2 F2 N4 O8 S4'
_chemical_formula_weight         1276.91
_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 0.0137 0.0067 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6011(10)
_cell_length_b                   19.3737(18)
_cell_length_c                   20.1834(18)
_cell_angle_alpha                93.837(5)
_cell_angle_beta                 97.640(5)
_cell_angle_gamma                90.183(5)
_cell_volume                     4485.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      50.54
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1375 before and 0.0963 after correction.
The Ratio of minimum to maximum transmission is 0.7512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49517
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        51.568
_diffrn_reflns_theta_max         51.568
_diffrn_reflns_theta_min         1.926
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9389
_reflns_number_total             14465
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         14465
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0944
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²+16.6337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.2784
_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(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C53(H53), C29(H29), C57(H57), C50(H50), C27(H27), C28(H28),
 C43(H43), C54(H54), C61(H61), C36(H36), C41(H41), C40(H40), C35(H35), C32(H32),
  C49(H49), C62(H62), C1(H1), C44(H44), C26(H26), C5(H5), C33(H33), C2(H2),
 C3(H3), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
3.b Fitted hexagon refined as free rotating group:
 C14(C15,C16,C17,C18,C13)
3.c Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C8(H8a,H8b,H8c), C21(H21a,H21b,H21c), C10(H10a,H10b,H10c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.58319(8) 0.81628(5) 1.07050(4) 0.0358(3) Uani 1 1 d . . . . .
Co2 Co 1.62368(8) -0.17703(5) 1.21104(4) 0.0344(3) Uani 1 1 d . . . . .
S1 S 1.22745(17) 0.40457(9) 1.13241(11) 0.0573(6) Uani 1 1 d . . . . .
S2 S 0.97172(17) 0.40090(9) 1.10388(12) 0.0583(6) Uani 1 1 d . . . . .
S3 S 0.97552(16) 0.23323(9) 1.12301(14) 0.0683(7) Uani 1 1 d . . . . .
S4 S 1.23209(16) 0.24050(10) 1.14419(14) 0.0688(7) Uani 1 1 d . . . . .
O8 O 0.7165(4) -0.1152(2) 1.0720(2) 0.0432(11) Uani 1 1 d . . . . .
O7 O 0.7309(4) -0.1019(2) 1.1838(2) 0.0425(12) Uani 1 1 d . . . . .
O5 O 1.4901(4) -0.0999(2) 1.1005(2) 0.0466(12) Uani 1 1 d . . . . .
F2 F 0.2752(5) 0.8848(3) 0.5857(2) 0.0872(18) Uani 1 1 d . . . . .
O6 O 1.4991(4) -0.1043(3) 1.2121(2) 0.0490(12) Uani 1 1 d . . . . .
O2 O 0.7348(4) 0.7543(2) 1.1686(2) 0.0461(12) Uani 1 1 d . . . . .
O4 O 1.5151(5) 0.7423(3) 1.2140(3) 0.0578(14) Uani 1 1 d . . . . .
O1 O 0.6794(5) 0.7325(2) 1.0605(2) 0.0537(14) Uani 1 1 d . . . . .
N4 N 0.4939(5) 0.8125(3) 0.9742(3) 0.0419(14) Uani 1 1 d . . . . .
F1 F 0.1343(6) 0.9359(3) 0.6395(3) 0.103(2) Uani 1 1 d . . . . .
O3 O 1.4588(5) 0.7558(3) 1.1058(3) 0.0626(16) Uani 1 1 d . . . . .
N1 N -0.2772(5) 0.8175(3) 0.3026(3) 0.0414(14) Uani 1 1 d . . . . .
N3 N 0.2182(6) 0.8285(3) 0.6783(3) 0.0548(17) Uani 1 1 d . . . . .
C59 C 1.3902(6) -0.0157(3) 1.1585(3) 0.0388(16) Uani 1 1 d . . . . .
C56 C 1.2441(6) 0.0998(3) 1.1535(4) 0.0397(17) Uani 1 1 d . . . . .
C55 C 1.1673(6) 0.1593(3) 1.1467(4) 0.0445(18) Uani 1 1 d . . . . .
C48 C 0.9756(6) 0.0926(3) 1.1333(4) 0.0418(17) Uani 1 1 d . . . . .
C52 C 0.7541(5) -0.0856(3) 1.1279(4) 0.0367(16) Uani 1 1 d . . . . .
C51 C 0.8360(6) -0.0247(3) 1.1301(3) 0.0351(15) Uani 1 1 d . . . . .
N2 N 0.0865(6) 0.8291(3) 0.5714(3) 0.0591(18) Uani 1 1 d . . . . .
C58 C 1.3777(6) 0.0249(3) 1.1016(3) 0.0413(17) Uani 1 1 d . . . . .
H58 H 1.418625 0.013013 1.064736 0.050 Uiso 1 1 calc R U . . .
C63 C 1.4545(7) 0.7260(4) 1.1586(4) 0.052(2) Uani 1 1 d . . . . .
C34 C 0.9609(7) 0.5431(4) 1.1165(4) 0.0518(19) Uani 1 1 d . . . . .
C6 C -0.0495(7) 0.7995(4) 0.4855(4) 0.061(2) Uani 1 1 d . . . . .
C53 C 0.8846(6) 0.0066(4) 1.1903(4) 0.0493(19) Uani 1 1 d . . . . .
H53 H 0.872289 -0.012790 1.230870 0.059 Uiso 1 1 calc R U . . .
C31 C 0.8197(7) 0.6583(4) 1.1146(4) 0.0484(19) Uani 1 1 d . . . . .
C25 C 0.3708(6) 0.8027(4) 0.8452(3) 0.0469(19) Uani 1 1 d . . . . .
C38 C 1.1530(7) 0.4855(4) 1.1310(4) 0.0520(19) Uani 1 1 d . . . . .
C30 C 0.7356(7) 0.7210(4) 1.1148(4) 0.0476(19) Uani 1 1 d . . . . .
C29 C 0.4503(7) 0.7515(4) 0.8678(4) 0.057(2) Uani 1 1 d . . . . .
H29 H 0.462695 0.712298 0.838817 0.068 Uiso 1 1 calc R U . . .
C20 C 0.2327(7) 0.7421(4) 0.7491(4) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.1738(7) 0.7658(5) 0.6875(4) 0.060(2) Uani 1 1 d . . . . .
C47 C 1.0491(6) 0.1561(3) 1.1373(4) 0.0447(18) Uani 1 1 d . . . . .
C57 C 1.3060(7) 0.0813(3) 1.1005(4) 0.0468(19) Uani 1 1 d . . . . .
H57 H 1.298538 0.108425 1.062639 0.056 Uiso 1 1 calc R U . . .
C50 C 0.8642(6) 0.0004(4) 1.0712(4) 0.0471(18) Uani 1 1 d . . . . .
H50 H 0.834206 -0.021934 1.029127 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3053(6) 0.7967(4) 0.7769(3) 0.052(2) Uani 1 1 d . . . . .
C42 C 1.3760(7) 0.6649(4) 1.1540(4) 0.052(2) Uani 1 1 d . . . . .
C27 C 0.4187(6) 0.8613(4) 0.9537(3) 0.0432(17) Uani 1 1 d . . . . .
H27 H 0.405720 0.899440 0.983829 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5097(7) 0.7583(4) 0.9314(3) 0.0512(19) Uani 1 1 d . . . . .
H28 H 0.563423 0.723678 0.945613 0.061 Uiso 1 1 calc R U . . .
C7 C 0.0344(8) 0.8493(4) 0.5132(4) 0.064(2) Uani 1 1 d . . . . .
C39 C 1.2283(7) 0.5476(4) 1.1395(4) 0.051(2) Uani 1 1 d . . . . .
C46 C 1.1036(6) 0.2836(4) 1.1295(4) 0.054(2) Uani 1 1 d . . . . .
C43 C 1.3870(6) 0.6173(4) 1.2014(4) 0.053(2) Uani 1 1 d . . . . .
H43 H 1.444299 0.624612 1.239550 0.063 Uiso 1 1 calc R U . . .
C54 C 0.9519(7) 0.0667(4) 1.1926(4) 0.052(2) Uani 1 1 d . . . . .
H54 H 0.981388 0.089794 1.234458 0.062 Uiso 1 1 calc R U . . .
C61 C 1.3331(7) 0.0042(4) 1.2111(4) 0.0479(19) Uani 1 1 d . . . . .
H61 H 1.342087 -0.021080 1.250190 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0871(7) 0.7330(5) 0.6394(4) 0.064(3) Uani 1 1 d . . . . .
C36 C 0.8955(7) 0.6473(4) 1.1711(4) 0.058(2) Uani 1 1 d . . . . .
H36 H 0.898176 0.678710 1.209509 0.070 Uiso 1 1 calc R U . . .
C41 C 1.2889(8) 0.6541(4) 1.0995(4) 0.067(3) Uani 1 1 d . . . . .
H41 H 1.280241 0.686806 1.066160 0.081 Uiso 1 1 calc R U . . .
C37 C 1.0398(7) 0.4828(3) 1.1186(4) 0.0453(18) Uani 1 1 d . . . . .
C40 C 1.2149(8) 0.5973(4) 1.0924(4) 0.064(2) Uani 1 1 d . . . . .
H40 H 1.154916 0.592116 1.055445 0.077 Uiso 1 1 calc R U . . .
C35 C 0.9676(8) 0.5909(4) 1.1725(4) 0.062(2) Uani 1 1 d . . . . .
H35 H 1.021614 0.584250 1.211159 0.074 Uiso 1 1 calc R U . . .
C60 C 1.4636(6) -0.0775(4) 1.1562(4) 0.0429(18) Uani 1 1 d . . . . .
C11 C 0.0415(8) 0.7660(5) 0.5824(4) 0.073(3) Uani 1 1 d . . . . .
C32 C 0.8139(7) 0.6116(4) 1.0603(4) 0.055(2) Uani 1 1 d . . . . .
H32 H 0.759582 0.619104 1.021953 0.066 Uiso 1 1 calc R U . . .
C49 C 0.9359(7) 0.0577(4) 1.0741(4) 0.053(2) Uani 1 1 d . . . . .
H49 H 0.957872 0.073099 1.033795 0.064 Uiso 1 1 calc R U . . .
C9 C -0.0389(8) 0.7440(5) 0.5291(4) 0.079(3) Uani 1 1 d . . . . .
C62 C 1.2604(7) 0.0625(4) 1.2075(4) 0.0500(19) Uani 1 1 d . . . . .
H62 H 1.221483 0.075835 1.244757 0.060 Uiso 1 1 calc R U . . .
C1 C -0.1594(8) 0.8305(4) 0.3078(4) 0.065(2) Uani 1 1 d . . . . .
H1 H -0.126741 0.843307 0.269598 0.078 Uiso 1 1 calc R U . . .
C4 C -0.1292(7) 0.8043(4) 0.4219(4) 0.058(2) Uani 1 1 d . . . . .
C45 C 1.1007(6) 0.3530(4) 1.1218(4) 0.055(2) Uani 1 1 d . . . . .
C44 C 1.3165(7) 0.5583(4) 1.1954(4) 0.053(2) Uani 1 1 d . . . . .
H44 H 1.327257 0.525353 1.228434 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3597(7) 0.8574(4) 0.8895(4) 0.054(2) Uani 1 1 d . . . . .
H26 H 0.309718 0.894011 0.875857 0.064 Uiso 1 1 calc R U . . .
C5 C -0.0910(7) 0.8256(5) 0.3651(4) 0.069(3) Uani 1 1 d . . . . .
H5 H -0.010990 0.837376 0.366929 0.082 Uiso 1 1 calc R U . . .
C23 C 0.2949(7) 0.8501(5) 0.7336(4) 0.056(2) Uani 1 1 d . . . . .
C24 C 0.3598(8) 0.9152(4) 0.7409(4) 0.068(3) Uani 1 1 d . . . . .
H24A H 0.391798 0.925132 0.788055 0.101 Uiso 1 1 calc R U . . .
H24B H 0.307903 0.952594 0.726135 0.101 Uiso 1 1 calc R U . . .
H24C H 0.423549 0.911762 0.713530 0.101 Uiso 1 1 calc R U . . .
C33 C 0.8826(8) 0.5550(4) 1.0588(4) 0.063(2) Uani 1 1 d . . . . .
H33 H 0.877945 0.524174 1.019931 0.076 Uiso 1 1 calc R U . . .
C8 C 0.0623(10) 0.9154(5) 0.4866(5) 0.092(4) Uani 1 1 d . . . . .
H8A H 0.080406 0.950657 0.523684 0.138 Uiso 1 1 calc R U . . .
H8B H -0.004686 0.930110 0.456086 0.138 Uiso 1 1 calc R U . . .
H8C H 0.129588 0.909473 0.462194 0.138 Uiso 1 1 calc R U . . .
C2 C -0.3119(8) 0.7942(5) 0.3568(4) 0.069(3) Uani 1 1 d . . . . .
H2 H -0.391154 0.780499 0.353918 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2199(8) 0.6722(5) 0.7789(4) 0.071(3) Uani 1 1 d . . . . .
H21A H 0.137234 0.659838 0.775571 0.107 Uiso 1 1 calc R U . . .
H21B H 0.254152 0.675489 0.826133 0.107 Uiso 1 1 calc R U . . .
H21C H 0.260067 0.636599 0.754193 0.107 Uiso 1 1 calc R U . . .
B1 B 0.1884(10) 0.8710(5) 0.6169(5) 0.063(3) Uani 1 1 d . . . . .
C10 C -0.1050(12) 0.6751(6) 0.5148(5) 0.125(5) Uani 1 1 d . . . . .
H10A H -0.065857 0.640446 0.542771 0.188 Uiso 1 1 calc R U . . .
H10B H -0.106648 0.659684 0.467426 0.188 Uiso 1 1 calc R U . . .
H10C H -0.184714 0.681032 0.525031 0.188 Uiso 1 1 calc R U . . .
C3 C -0.2439(8) 0.7882(6) 0.4166(4) 0.083(3) Uani 1 1 d . . . . .
H3 H -0.276405 0.772831 0.453931 0.100 Uiso 1 1 calc R U . . .
C14 C -0.0581(8) 0.6635(4) 0.6858(4) 0.119(4) Uani 1 1 d G U . . .
H14 H -0.091963 0.705501 0.700329 0.142 Uiso 1 1 calc R U . . .
C15 C -0.1063(7) 0.6004(6) 0.6975(4) 0.154(6) Uani 1 1 d G U . . .
H15 H -0.173122 0.599274 0.719992 0.185 Uiso 1 1 calc R U . . .
C16 C -0.0567(10) 0.5390(4) 0.6763(5) 0.135(5) Uani 1 1 d G U . . .
H16 H -0.089640 0.495871 0.684277 0.162 Uiso 1 1 calc R U . . .
C17 C 0.0411(9) 0.5407(4) 0.6434(5) 0.152(6) Uani 1 1 d G U . . .
H17 H 0.075001 0.498693 0.628900 0.182 Uiso 1 1 calc R U . . .
C18 C 0.0893(7) 0.6038(5) 0.6317(4) 0.127(4) Uani 1 1 d G U . . .
H18 H 0.156161 0.604919 0.609236 0.153 Uiso 1 1 calc R U . . .
C13 C 0.0397(7) 0.6652(4) 0.6529(4) 0.084(3) Uani 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co2 2.8069(13) 1_465 ?
Co1 O8 2.031(4) 1_565 ?
Co1 O5 2.055(5) 1_465 ?
Co1 O1 1.987(5) . ?
Co1 N4 2.073(5) . ?
Co1 O3 2.082(5) 1_455 ?
Co2 O7 2.060(4) 1_655 ?
Co2 O6 2.023(5) . ?
Co2 O2 2.078(5) 1_645 ?
Co2 O4 2.013(5) 1_545 ?
Co2 N1 2.052(5) 1_746 ?
S1 C38 1.793(8) . ?
S1 C45 1.757(7) . ?
S2 C37 1.760(7) . ?
S2 C45 1.772(8) . ?
S3 C47 1.745(7) . ?
S3 C46 1.760(7) . ?
S4 C55 1.749(7) . ?
S4 C46 1.712(8) . ?
O8 C52 1.255(8) . ?
O7 C52 1.254(8) . ?
O5 C60 1.255(8) . ?
F2 B1 1.293(13) . ?
O6 C60 1.291(8) . ?
O2 C30 1.225(9) . ?
O4 C63 1.259(8) . ?
O1 C30 1.233(8) . ?
N4 C27 1.338(9) . ?
N4 C28 1.344(9) . ?
F1 B1 1.479(12) . ?
O3 C63 1.253(8) . ?
N1 C1 1.378(10) . ?
N1 C2 1.321(9) . ?
N3 C19 1.352(10) . ?
N3 C23 1.373(9) . ?
N3 B1 1.535(10) . ?
C59 C58 1.428(9) . ?
C59 C61 1.359(10) . ?
C59 C60 1.473(10) . ?
C56 C55 1.463(9) . ?
C56 C57 1.394(10) . ?
C56 C62 1.340(9) . ?
C55 C47 1.360(9) . ?
C48 C47 1.485(9) . ?
C48 C54 1.389(10) . ?
C48 C49 1.356(10) . ?
C52 C51 1.507(9) . ?
C51 C53 1.372(10) . ?
C51 C50 1.390(9) . ?
N2 C7 1.330(9) . ?
N2 C11 1.370(10) . ?
N2 B1 1.583(11) . ?
C58 H58 0.9500 . ?
C58 C57 1.376(10) . ?
C63 C42 1.481(10) . ?
C34 C37 1.486(10) . ?
C34 C35 1.406(11) . ?
C34 C33 1.410(11) . ?
C6 C7 1.402(11) . ?
C6 C9 1.428(11) . ?
C6 C4 1.488(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.395(10) . ?
C31 C30 1.560(10) . ?
C31 C36 1.374(10) . ?
C31 C32 1.368(10) . ?
C25 C29 1.413(11) . ?
C25 C22 1.481(9) . ?
C25 C26 1.356(11) . ?
C38 C39 1.471(10) . ?
C38 C37 1.304(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.372(10) . ?
C20 C19 1.439(10) . ?
C20 C22 1.389(10) . ?
C20 C21 1.534(11) . ?
C19 C12 1.418(10) . ?
C57 H57 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.379(10) . ?
C22 C23 1.395(10) . ?
C42 C43 1.368(10) . ?
C42 C41 1.396(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.380(9) . ?
C28 H28 0.9500 . ?
C7 C8 1.474(12) . ?
C39 C40 1.392(10) . ?
C39 C44 1.422(10) . ?
C46 C45 1.364(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(10) . ?
C54 H54 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.412(10) . ?
C12 C11 1.398(10) . ?
C12 C13 1.478(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.378(11) . ?
C41 H41 0.9500 . ?
C41 C40 1.382(10) . ?
C40 H40 0.9500 . ?
C35 H35 0.9500 . ?
C11 C9 1.371(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.359(11) . ?
C49 H49 0.9500 . ?
C9 C10 1.529(12) . ?
C62 H62 0.9500 . ?
C1 H1 0.9500 . ?
C1 C5 1.321(10) . ?
C4 C5 1.372(11) . ?
C4 C3 1.354(12) . ?
C44 H44 0.9500 . ?
C26 H26 0.9500 . ?
C5 H5 0.9500 . ?
C23 C24 1.456(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.363(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C14 C13 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C13 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Co1 Co2 88.56(13) 1_565 1_465 ?
O8 Co1 O5 85.53(19) 1_565 1_465 ?
O8 Co1 N4 106.2(2) 1_565 . ?
O8 Co1 O3 159.3(2) 1_565 1_455 ?
O5 Co1 Co2 75.19(13) 1_465 1_465 ?
O5 Co1 N4 92.1(2) 1_465 . ?
O5 Co1 O3 86.3(2) 1_465 1_455 ?
O1 Co1 Co2 93.62(14) . 1_465 ?
O1 Co1 O8 95.3(2) . 1_565 ?
O1 Co1 O5 168.77(19) . 1_465 ?
O1 Co1 N4 98.4(2) . . ?
O1 Co1 O3 89.1(2) . 1_455 ?
N4 Co1 Co2 159.87(17) . 1_465 ?
N4 Co1 O3 93.1(2) . 1_455 ?
O3 Co1 Co2 70.94(15) 1_455 1_465 ?
O7 Co2 Co1 75.00(13) 1_655 1_645 ?
O7 Co2 O2 84.53(19) 1_655 1_645 ?
O6 Co2 Co1 88.37(14) . 1_645 ?
O6 Co2 O7 87.48(19) . 1_655 ?
O6 Co2 O2 156.46(19) . 1_645 ?
O6 Co2 N1 112.6(2) . 1_746 ?
O2 Co2 Co1 68.18(13) 1_645 1_645 ?
O4 Co2 Co1 91.46(15) 1_545 1_645 ?
O4 Co2 O7 166.1(2) 1_545 1_655 ?
O4 Co2 O6 95.2(2) 1_545 . ?
O4 Co2 O2 87.7(2) 1_545 1_645 ?
O4 Co2 N1 99.4(2) 1_545 1_746 ?
N1 Co2 Co1 155.08(17) 1_746 1_645 ?
N1 Co2 O7 92.04(19) 1_746 1_655 ?
N1 Co2 O2 89.8(2) 1_746 1_645 ?
C45 S1 C38 95.4(4) . . ?
C37 S2 C45 95.6(3) . . ?
C47 S3 C46 94.2(3) . . ?
C46 S4 C55 95.1(3) . . ?
C52 O8 Co1 116.3(4) . 1_545 ?
C52 O7 Co2 132.4(4) . 1_455 ?
C60 O5 Co1 133.2(5) . 1_645 ?
C60 O6 Co2 117.3(5) . . ?
C30 O2 Co2 136.8(5) . 1_465 ?
C63 O4 Co2 113.5(4) . 1_565 ?
C30 O1 Co1 110.2(5) . . ?
C27 N4 Co1 122.3(5) . . ?
C27 N4 C28 118.7(6) . . ?
C28 N4 Co1 119.0(5) . . ?
C63 O3 Co1 134.4(5) . 1_655 ?
C1 N1 Co2 118.7(5) . 1_364 ?
C2 N1 Co2 126.3(5) . 1_364 ?
C2 N1 C1 114.5(6) . . ?
C19 N3 C23 109.4(6) . . ?
C19 N3 B1 126.8(6) . . ?
C23 N3 B1 123.9(7) . . ?
C58 C59 C60 117.6(6) . . ?
C61 C59 C58 118.5(6) . . ?
C61 C59 C60 123.9(6) . . ?
C57 C56 C55 117.6(6) . . ?
C62 C56 C55 124.5(7) . . ?
C62 C56 C57 117.9(6) . . ?
C56 C55 S4 117.4(5) . . ?
C47 C55 S4 117.1(5) . . ?
C47 C55 C56 125.3(6) . . ?
C54 C48 C47 118.4(7) . . ?
C49 C48 C47 122.3(7) . . ?
C49 C48 C54 119.3(6) . . ?
O8 C52 C51 118.5(6) . . ?
O7 C52 O8 126.2(6) . . ?
O7 C52 C51 115.3(6) . . ?
C53 C51 C52 120.4(6) . . ?
C53 C51 C50 118.9(6) . . ?
C50 C51 C52 120.8(6) . . ?
C7 N2 C11 108.8(6) . . ?
C7 N2 B1 124.0(7) . . ?
C11 N2 B1 127.0(6) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 C59 119.5(7) . . ?
C57 C58 H58 120.3 . . ?
O4 C63 C42 118.2(6) . . ?
O3 C63 O4 124.9(7) . . ?
O3 C63 C42 116.8(6) . . ?
C35 C34 C37 119.1(7) . . ?
C35 C34 C33 119.2(7) . . ?
C33 C34 C37 121.7(7) . . ?
C7 C6 C9 106.3(6) . . ?
C7 C6 C4 125.5(7) . . ?
C9 C6 C4 128.2(7) . . ?
C51 C53 H53 119.7 . . ?
C51 C53 C54 120.5(7) . . ?
C54 C53 H53 119.7 . . ?
C36 C31 C30 119.6(7) . . ?
C32 C31 C30 120.8(7) . . ?
C32 C31 C36 119.4(7) . . ?
C29 C25 C22 121.3(7) . . ?
C26 C25 C29 116.0(6) . . ?
C26 C25 C22 122.7(7) . . ?
C39 C38 S1 115.5(6) . . ?
C37 C38 S1 116.9(6) . . ?
C37 C38 C39 127.5(7) . . ?
O2 C30 O1 127.2(7) . . ?
O2 C30 C31 116.5(6) . . ?
O1 C30 C31 116.3(7) . . ?
C25 C29 H29 120.0 . . ?
C28 C29 C25 120.1(8) . . ?
C28 C29 H29 120.0 . . ?
C19 C20 C21 128.4(7) . . ?
C22 C20 C19 105.3(7) . . ?
C22 C20 C21 126.3(6) . . ?
N3 C19 C20 108.4(6) . . ?
N3 C19 C12 121.1(6) . . ?
C12 C19 C20 130.5(7) . . ?
C55 C47 S3 117.1(5) . . ?
C55 C47 C48 126.6(6) . . ?
C48 C47 S3 116.2(5) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 C56 121.6(6) . . ?
C58 C57 H57 119.2 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0(7) . . ?
C49 C50 H50 120.0 . . ?
C20 C22 C25 126.5(7) . . ?
C20 C22 C23 109.0(6) . . ?
C23 C22 C25 124.0(7) . . ?
C43 C42 C63 122.0(6) . . ?
C43 C42 C41 118.1(6) . . ?
C41 C42 C63 119.9(6) . . ?
N4 C27 H27 119.4 . . ?
N4 C27 C26 121.2(7) . . ?
C26 C27 H27 119.4 . . ?
N4 C28 C29 121.9(7) . . ?
N4 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
N2 C7 C6 109.1(7) . . ?
N2 C7 C8 122.7(7) . . ?
C6 C7 C8 128.2(7) . . ?
C40 C39 C38 120.4(7) . . ?
C40 C39 C44 118.4(6) . . ?
C44 C39 C38 121.2(6) . . ?
S4 C46 S3 116.4(4) . . ?
C45 C46 S3 121.8(6) . . ?
C45 C46 S4 121.8(6) . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(7) . . ?
C44 C43 H43 119.1 . . ?
C48 C54 C53 119.6(7) . . ?
C48 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C59 C61 H61 120.1 . . ?
C59 C61 C62 119.8(6) . . ?
C62 C61 H61 120.1 . . ?
C19 C12 C13 118.7(6) . . ?
C11 C12 C19 120.8(7) . . ?
C11 C12 C13 120.3(7) . . ?
C31 C36 H36 119.8 . . ?
C31 C36 C35 120.4(7) . . ?
C35 C36 H36 119.8 . . ?
C42 C41 H41 119.0 . . ?
C40 C41 C42 122.0(7) . . ?
C40 C41 H41 119.0 . . ?
C34 C37 S2 115.9(5) . . ?
C38 C37 S2 118.1(6) . . ?
C38 C37 C34 126.0(7) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(7) . . ?
C41 C40 H40 120.0 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
O5 C60 O6 124.0(7) . . ?
O5 C60 C59 118.2(6) . . ?
O6 C60 C59 117.8(7) . . ?
N2 C11 C12 119.1(7) . . ?
N2 C11 C9 109.8(7) . . ?
C9 C11 C12 130.9(8) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 C31 122.8(7) . . ?
C33 C32 H32 118.6 . . ?
C48 C49 C50 121.3(7) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C6 C9 C10 124.5(7) . . ?
C11 C9 C6 105.7(7) . . ?
C11 C9 C10 129.7(8) . . ?
C56 C62 C61 122.6(7) . . ?
C56 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
N1 C1 H1 119.4 . . ?
C5 C1 N1 121.2(8) . . ?
C5 C1 H1 119.4 . . ?
C5 C4 C6 121.9(7) . . ?
C3 C4 C6 122.1(7) . . ?
C3 C4 C5 115.9(7) . . ?
S1 C45 S2 113.2(4) . . ?
C46 C45 S1 122.2(6) . . ?
C46 C45 S2 124.6(6) . . ?
C39 C44 H44 120.2 . . ?
C43 C44 C39 119.6(6) . . ?
C43 C44 H44 120.2 . . ?
C25 C26 C27 122.1(7) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C1 C5 C4 123.5(8) . . ?
C1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N3 C23 C22 107.7(7) . . ?
N3 C23 C24 124.5(7) . . ?
C22 C23 C24 127.6(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C34 C33 H33 120.8 . . ?
C32 C33 C34 118.4(7) . . ?
C32 C33 H33 120.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C2 H2 117.1 . . ?
N1 C2 C3 125.8(8) . . ?
C3 C2 H2 117.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F2 B1 F1 110.0(8) . . ?
F2 B1 N3 115.1(8) . . ?
F2 B1 N2 113.6(8) . . ?
F1 B1 N3 107.7(7) . . ?
F1 B1 N2 104.8(7) . . ?
N3 B1 N2 105.0(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C3 C2 118.9(8) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C13 C18 H18 120.0 . . ?
C14 C13 C12 118.9(8) . . ?
C18 C13 C12 121.1(8) . . ?
C18 C13 C14 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O8 C52 O7 12.2(9) 1_545 . . . ?
Co1 O8 C52 C51 -168.2(4) 1_545 . . . ?
Co1 O5 C60 O6 4.2(10) 1_645 . . . ?
Co1 O5 C60 C59 -177.7(4) 1_645 . . . ?
Co1 O1 C30 O2 0.6(10) . . . . ?
Co1 O1 C30 C31 -177.5(5) . . . . ?
Co1 N4 C27 C26 -179.5(5) . . . . ?
Co1 N4 C28 C29 177.7(6) . . . . ?
Co1 O3 C63 O4 22.9(14) 1_655 . . . ?
Co1 O3 C63 C42 -154.1(6) 1_655 . . . ?
Co2 O7 C52 O8 -2.3(10) 1_455 . . . ?
Co2 O7 C52 C51 178.1(4) 1_455 . . . ?
Co2 O6 C60 O5 9.6(8) . . . . ?
Co2 O6 C60 C59 -168.5(4) . . . . ?
Co2 O2 C30 O1 21.2(12) 1_465 . . . ?
Co2 O2 C30 C31 -160.7(5) 1_465 . . . ?
Co2 O4 C63 O3 -0.2(11) 1_565 . . . ?
Co2 O4 C63 C42 176.8(6) 1_565 . . . ?
Co2 N1 C1 C5 -177.8(7) 1_364 . . . ?
Co2 N1 C2 C3 177.0(8) 1_364 . . . ?
S1 C38 C39 C40 125.3(8) . . . . ?
S1 C38 C39 C44 -54.3(10) . . . . ?
S1 C38 C37 S2 -0.5(9) . . . . ?
S1 C38 C37 C34 178.6(6) . . . . ?
S3 C46 C45 S1 176.6(5) . . . . ?
S3 C46 C45 S2 -0.7(12) . . . . ?
S4 C55 C47 S3 0.6(9) . . . . ?
S4 C55 C47 C48 176.1(6) . . . . ?
S4 C46 C45 S1 -4.7(12) . . . . ?
S4 C46 C45 S2 177.9(5) . . . . ?
O8 C52 C51 C53 -176.2(6) . . . . ?
O8 C52 C51 C50 3.3(9) . . . . ?
O7 C52 C51 C53 3.5(9) . . . . ?
O7 C52 C51 C50 -177.0(6) . . . . ?
O4 C63 C42 C43 -15.8(13) . . . . ?
O4 C63 C42 C41 165.3(8) . . . . ?
N4 C27 C26 C25 3.0(12) . . . . ?
O3 C63 C42 C43 161.4(8) . . . . ?
O3 C63 C42 C41 -17.5(13) . . . . ?
N1 C1 C5 C4 3.3(15) . . . . ?
N1 C2 C3 C4 -2.9(17) . . . . ?
N3 C19 C12 C11 -2.8(15) . . . . ?
N3 C19 C12 C13 -178.5(9) . . . . ?
C59 C58 C57 C56 -0.5(10) . . . . ?
C59 C61 C62 C56 0.3(12) . . . . ?
C56 C55 C47 S3 -174.4(6) . . . . ?
C56 C55 C47 C48 1.1(13) . . . . ?
C55 S4 C46 S3 -0.6(6) . . . . ?
C55 S4 C46 C45 -179.3(8) . . . . ?
C55 C56 C57 C58 -178.0(6) . . . . ?
C55 C56 C62 C61 178.2(7) . . . . ?
C52 C51 C53 C54 -174.2(7) . . . . ?
C52 C51 C50 C49 177.6(7) . . . . ?
C51 C53 C54 C48 -3.9(12) . . . . ?
C51 C50 C49 C48 -3.2(12) . . . . ?
N2 C11 C9 C6 -4.5(12) . . . . ?
N2 C11 C9 C10 174.2(12) . . . . ?
C58 C59 C61 C62 2.1(10) . . . . ?
C58 C59 C60 O5 -15.3(9) . . . . ?
C58 C59 C60 O6 163.0(6) . . . . ?
C63 C42 C43 C44 -177.0(8) . . . . ?
C63 C42 C41 C40 178.9(9) . . . . ?
C6 C4 C5 C1 -179.9(9) . . . . ?
C6 C4 C3 C2 179.6(9) . . . . ?
C53 C51 C50 C49 -2.9(11) . . . . ?
C31 C36 C35 C34 -2.1(13) . . . . ?
C31 C32 C33 C34 1.7(13) . . . . ?
C25 C29 C28 N4 0.7(12) . . . . ?
C25 C22 C23 N3 -173.4(7) . . . . ?
C25 C22 C23 C24 11.7(14) . . . . ?
C38 S1 C45 S2 8.2(5) . . . . ?
C38 S1 C45 C46 -169.4(8) . . . . ?
C38 C39 C40 C41 -177.5(8) . . . . ?
C38 C39 C44 C43 179.2(8) . . . . ?
C30 C31 C36 C35 177.8(7) . . . . ?
C30 C31 C32 C33 -177.6(8) . . . . ?
C29 C25 C22 C20 56.9(12) . . . . ?
C29 C25 C22 C23 -132.4(9) . . . . ?
C29 C25 C26 C27 -2.7(11) . . . . ?
C20 C19 C12 C11 -179.9(10) . . . . ?
C20 C19 C12 C13 4.3(16) . . . . ?
C20 C22 C23 N3 -1.3(10) . . . . ?
C20 C22 C23 C24 -176.2(9) . . . . ?
C19 N3 C23 C22 4.5(10) . . . . ?
C19 N3 C23 C24 179.5(9) . . . . ?
C19 N3 B1 F2 -120.1(10) . . . . ?
C19 N3 B1 F1 116.8(9) . . . . ?
C19 N3 B1 N2 5.5(13) . . . . ?
C19 C20 C22 C25 169.8(8) . . . . ?
C19 C20 C22 C23 -2.1(10) . . . . ?
C19 C12 C11 N2 3.8(15) . . . . ?
C19 C12 C11 C9 177.9(11) . . . . ?
C19 C12 C13 C14 91.0(9) . . . . ?
C19 C12 C13 C18 -90.8(9) . . . . ?
C47 S3 C46 S4 0.8(6) . . . . ?
C47 S3 C46 C45 179.5(8) . . . . ?
C47 C48 C54 C53 -179.0(7) . . . . ?
C47 C48 C49 C50 -177.6(7) . . . . ?
C57 C56 C55 S4 -66.2(8) . . . . ?
C57 C56 C55 C47 108.7(9) . . . . ?
C57 C56 C62 C61 -2.9(11) . . . . ?
C50 C51 C53 C54 6.3(11) . . . . ?
C22 C25 C29 C28 -179.8(7) . . . . ?
C22 C25 C26 C27 178.1(7) . . . . ?
C22 C20 C19 N3 4.8(10) . . . . ?
C22 C20 C19 C12 -177.7(10) . . . . ?
C42 C43 C44 C39 -1.7(13) . . . . ?
C42 C41 C40 C39 -2.0(15) . . . . ?
C27 N4 C28 C29 -0.5(11) . . . . ?
C28 N4 C27 C26 -1.3(10) . . . . ?
C7 N2 C11 C12 177.2(9) . . . . ?
C7 N2 C11 C9 1.9(12) . . . . ?
C7 N2 B1 F2 -54.3(12) . . . . ?
C7 N2 B1 F1 65.8(11) . . . . ?
C7 N2 B1 N3 179.1(8) . . . . ?
C7 C6 C9 C11 5.3(12) . . . . ?
C7 C6 C9 C10 -173.5(11) . . . . ?
C7 C6 C4 C5 44.4(14) . . . . ?
C7 C6 C4 C3 -135.5(11) . . . . ?
C39 C38 C37 S2 174.9(6) . . . . ?
C39 C38 C37 C34 -6.0(13) . . . . ?
C46 S3 C47 C55 -0.8(7) . . . . ?
C46 S3 C47 C48 -176.8(6) . . . . ?
C46 S4 C55 C56 175.4(6) . . . . ?
C46 S4 C55 C47 0.0(7) . . . . ?
C43 C42 C41 C40 0.0(14) . . . . ?
C54 C48 C47 S3 -100.8(7) . . . . ?
C54 C48 C47 C55 83.7(10) . . . . ?
C54 C48 C49 C50 5.6(12) . . . . ?
C61 C59 C58 C57 -2.0(10) . . . . ?
C61 C59 C60 O5 163.9(7) . . . . ?
C61 C59 C60 O6 -17.9(10) . . . . ?
C12 C11 C9 C6 -179.0(11) . . . . ?
C12 C11 C9 C10 0(2) . . . . ?
C36 C31 C30 O2 -6.2(11) . . . . ?
C36 C31 C30 O1 172.2(7) . . . . ?
C36 C31 C32 C33 -1.8(13) . . . . ?
C41 C42 C43 C44 1.9(13) . . . . ?
C37 S2 C45 S1 -8.4(5) . . . . ?
C37 S2 C45 C46 169.1(8) . . . . ?
C37 C34 C35 C36 179.5(8) . . . . ?
C37 C34 C33 C32 -179.3(8) . . . . ?
C37 C38 C39 C40 -50.2(13) . . . . ?
C37 C38 C39 C44 130.2(9) . . . . ?
C40 C39 C44 C43 -0.3(12) . . . . ?
C35 C34 C37 S2 123.7(7) . . . . ?
C35 C34 C37 C38 -55.5(11) . . . . ?
C35 C34 C33 C32 -1.7(12) . . . . ?
C60 C59 C58 C57 177.2(6) . . . . ?
C60 C59 C61 C62 -177.1(6) . . . . ?
C11 N2 C7 C6 1.6(11) . . . . ?
C11 N2 C7 C8 179.6(10) . . . . ?
C11 N2 B1 F2 122.2(10) . . . . ?
C11 N2 B1 F1 -117.7(9) . . . . ?
C11 N2 B1 N3 -4.4(13) . . . . ?
C11 C12 C13 C14 -84.8(10) . . . . ?
C11 C12 C13 C18 93.4(10) . . . . ?
C32 C31 C30 O2 169.5(7) . . . . ?
C32 C31 C30 O1 -12.1(11) . . . . ?
C32 C31 C36 C35 2.0(13) . . . . ?
C49 C48 C47 S3 82.4(8) . . . . ?
C49 C48 C47 C55 -93.1(10) . . . . ?
C49 C48 C54 C53 -2.1(11) . . . . ?
C9 C6 C7 N2 -4.3(11) . . . . ?
C9 C6 C7 C8 177.8(11) . . . . ?
C9 C6 C4 C5 -133.2(11) . . . . ?
C9 C6 C4 C3 47.0(15) . . . . ?
C62 C56 C55 S4 112.7(8) . . . . ?
C62 C56 C55 C47 -72.4(11) . . . . ?
C62 C56 C57 C58 2.9(10) . . . . ?
C1 N1 C2 C3 5.8(14) . . . . ?
C4 C6 C7 N2 177.7(9) . . . . ?
C4 C6 C7 C8 -0.2(17) . . . . ?
C4 C6 C9 C11 -176.8(10) . . . . ?
C4 C6 C9 C10 4.4(18) . . . . ?
C45 S1 C38 C39 179.2(6) . . . . ?
C45 S1 C38 C37 -4.8(7) . . . . ?
C45 S2 C37 C34 -173.7(6) . . . . ?
C45 S2 C37 C38 5.5(7) . . . . ?
C44 C39 C40 C41 2.1(13) . . . . ?
C26 C25 C29 C28 0.9(11) . . . . ?
C26 C25 C22 C20 -123.9(10) . . . . ?
C26 C25 C22 C23 46.8(12) . . . . ?
C5 C4 C3 C2 -0.3(15) . . . . ?
C23 N3 C19 C20 -5.8(10) . . . . ?
C23 N3 C19 C12 176.5(8) . . . . ?
C23 N3 B1 F2 61.0(12) . . . . ?
C23 N3 B1 F1 -62.1(11) . . . . ?
C23 N3 B1 N2 -173.4(7) . . . . ?
C33 C34 C37 S2 -58.8(9) . . . . ?
C33 C34 C37 C38 122.0(9) . . . . ?
C33 C34 C35 C36 2.0(12) . . . . ?
C2 N1 C1 C5 -5.8(12) . . . . ?
C21 C20 C19 N3 -175.3(9) . . . . ?
C21 C20 C19 C12 2.2(17) . . . . ?
C21 C20 C22 C25 -10.1(15) . . . . ?
C21 C20 C22 C23 178.0(9) . . . . ?
B1 N3 C19 C20 175.2(9) . . . . ?
B1 N3 C19 C12 -2.6(14) . . . . ?
B1 N3 C23 C22 -176.4(8) . . . . ?
B1 N3 C23 C24 -1.4(14) . . . . ?
B1 N2 C7 C6 178.6(9) . . . . ?
B1 N2 C7 C8 -3.3(15) . . . . ?
B1 N2 C11 C12 0.2(15) . . . . ?
B1 N2 C11 C9 -175.0(9) . . . . ?
C3 C4 C5 C1 0.0(15) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C14 C13 C12 178.2(6) . . . . ?
C15 C14 C13 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C17 C18 C13 C12 -178.2(7) . . . . ?
C17 C18 C13 C14 0.0 . . . . ?
C13 C12 C11 N2 179.5(9) . . . . ?
C13 C12 C11 C9 -6.5(18) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.361 0.169 0.537 2116 618 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
