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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1945228'
loop_
_audit_author_name
_audit_author_address
'AJIT KUMAR KHARWAR'
;Research Scholar
India
;
_audit_update_record             
;
2019-08-04 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2019-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H54 Co2 N6 O10'
_chemical_formula_sum            'C76 H54 Co2 N6 O10'
_chemical_formula_weight         1329.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   14.6443(13)
_cell_length_b                   16.4598(15)
_cell_length_c                   16.4623(15)
_cell_angle_alpha                100.736(5)
_cell_angle_beta                 114.653(4)
_cell_angle_gamma                97.526(5)
_cell_volume                     3445.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.55
_exptl_transmission_factor_max   0.741
_exptl_transmission_factor_min   0.630
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63941
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.137
_diffrn_reflns_theta_max         25.137
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      133.77
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7700
_reflns_number_total             12269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         12269
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.005
_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)+(0.0566P)²+3.6887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1440
_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. Restrained distances
 Co1-O3 \\sim Co1-O2
 with sigma of 0.02
 C56-C54 \\sim C55-C53
 with sigma of 0.02
 C56-C58 \\sim C55-C57
 with sigma of 0.02
 C54-C65 \\sim C53-C66
 with sigma of 0.02
 C65-C63 \\sim C66-C64
 with sigma of 0.02
 C58-C59 \\sim C57-C60
 with sigma of 0.02
 C63-C59 \\sim C64-C60
 with sigma of 0.02
 C59-C61 \\sim C60-C62
 with sigma of 0.02
 O5-O3 \\sim O4-O2
 with sigma of 0.04
 O5-C54 \\sim O4-C53
 with sigma of 0.04
 O3-C54 \\sim O2-C53
 with sigma of 0.04
 C56-C65 \\sim C55-C66
 with sigma of 0.04
 C56-C59 \\sim C55-C60
 with sigma of 0.04
 C54-C58 \\sim C53-C57
 with sigma of 0.04
 C54-C63 \\sim C53-C64
 with sigma of 0.04
 C65-C59 \\sim C66-C60
 with sigma of 0.04
 C58-C63 \\sim C57-C64
 with sigma of 0.04
 C58-C61 \\sim C57-C62
 with sigma of 0.04
 C63-C61 \\sim C64-C62
 with sigma of 0.04
 Co2-O11 \\sim Co2-O12
 with sigma of 0.02
 C24-C33 \\sim C23-C34
 with sigma of 0.02
 C24-C26 \\sim C23-C25
 with sigma of 0.02
 C33-C31 \\sim C34-C32
 with sigma of 0.02
 C26-C27 \\sim C25-C28
 with sigma of 0.02
 C31-C29 \\sim C32-C30
 with sigma of 0.02
 C27-C29 \\sim C28-C30
 with sigma of 0.02
 O11-O14 \\sim O12-O13
 with sigma of 0.04
 O11-C24 \\sim O12-C23
 with sigma of 0.04
 O14-C24 \\sim O13-C23
 with sigma of 0.04
 C24-C31 \\sim C23-C32
 with sigma of 0.04
 C24-C27 \\sim C23-C28
 with sigma of 0.04
 C33-C26 \\sim C34-C25
 with sigma of 0.04
 C33-C29 \\sim C34-C30
 with sigma of 0.04
 C26-C29 \\sim C25-C30
 with sigma of 0.04
 C31-C27 \\sim C32-C28
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C23) = Uanis(C24)
Uanis(C54) = Uanis(C53)
4. Rigid body (RIGU) restrains
 O5, C56, C54, C65, C58, C63, C59, C61, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O11, O14, C24, C33, C26, C31, C27, C29, C1BA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O13, C35, C23, C34, C25, C32, C28, C30, O12, C2BA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, O2, C52, C55, C53, C66, C57, C64, C60, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O11(0.5) O5(0.5) O14(0.5) O3(0.5) C24(0.5) C33(0.5) H33(0.5)
 C26(0.5) H26(0.5) C56(0.5) H56(0.5) C54(0.5) C65(0.5) H65(0.5) C31(0.5)
 H31(0.5) C27(0.5) H27(0.5) C29(0.5) C58(0.5) H58(0.5) C63(0.5) H63(0.5)
 C59(0.5) C61(0.5) H61(0.5) O4(0.5) O2(0.5) C55(0.5) H55(0.5) C53(0.5) C66(0.5)
 H66(0.5) C57(0.5) H57(0.5) C64(0.5) H64(0.5) C60(0.5) C62(0.5) H62(0.5)
 O13(0.5) C23(0.5) C34(0.5) H34(0.5) C25(0.5) H25(0.5) C32(0.5) H32(0.5)
 C28(0.5) H28(0.5) C30(0.5) O12(0.5) C1BA(0.5) H1BA(0.5) C2BA(0.5) H2BA(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C67(H67), C71(H71), C47(H47), C14(H14), C1(H1), C7(H7), C68(H68), C76(H76),
 C9(H9), C86(H86), C74(H74), C44(H44), C70(H70), C85(H85), C40(H40), C33(H33),
 C5(H5), C39(H39), C15(H15), C18(H18), C46(H46), C2(H2), C26(H26), C87(H87),
 C49(H49), C13(H13), C50(H50), C12(H12), C43(H43), C4(H4), C17(H17), C56(H56),
 C88(H88), C20(H20), C82(H82), C65(H65), C21(H21), C31(H31), C81(H81), C27(H27),
  C79(H79), C78(H78), C38(H38), C41(H41), C58(H58), C63(H63), C61(H61),
 C55(H55), C66(H66), C57(H57), C64(H64), C62(H62), C34(H34), C25(H25), C32(H32),
  C28(H28), C1BA(H1BA), C2BA(H2BA)
6.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C83(H83A,H83B,H83C)
;
_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 0.61494(4) 0.48352(3) 0.45781(4) 0.01479(16) Uani 1 1 d D . . . .
Co2 Co 0.59842(4) 0.97343(3) -0.05535(4) 0.01363(15) Uani 1 1 d D . . . .
O11 O 0.6370(13) 1.0173(9) 0.0798(7) 0.022(3) Uani 0.5 1 d D U P A 2
O5 O 0.3685(7) 0.3845(6) 0.4935(7) 0.011(2) Uani 0.5 1 d D U P B 1
O14 O 0.5432(7) 1.0288(5) 0.1598(7) 0.012(2) Uani 0.5 1 d D U P A 1
O16 O 1.2386(2) 0.49610(17) -0.4485(2) 0.0216(7) Uani 1 1 d . . . . .
O3 O 0.4829(9) 0.4017(9) 0.4342(10) 0.017(3) Uani 0.5 1 d D U P B 1
O9 O 0.6298(2) 0.91480(18) -0.1658(2) 0.0241(7) Uani 1 1 d . . . . .
O15 O 1.3367(2) 0.62470(17) -0.4044(2) 0.0212(7) Uani 1 1 d . . . . .
O8 O 0.7537(2) 0.95098(18) -0.0218(2) 0.0247(7) Uani 1 1 d . . . . .
N2 N 0.6935(2) 0.4768(2) 0.5975(2) 0.0172(8) Uani 1 1 d . . . . .
N6 N 0.5363(2) 0.8490(2) -0.0538(2) 0.0170(8) Uani 1 1 d . . . . .
N4 N 0.6588(2) 0.1004(2) 0.9478(2) 0.0186(8) Uani 1 1 d . . . . .
N1 N 0.5282(2) 0.4921(2) 0.3181(2) 0.0191(8) Uani 1 1 d . . . . .
N3 N 0.7581(2) 0.3709(2) 0.8770(2) 0.0201(9) Uani 1 1 d . . . . .
N5 N 0.4247(2) 0.5900(2) 0.0305(2) 0.0182(8) Uani 1 1 d . . . . .
O7 O 0.1719(3) 0.1756(2) -0.4440(2) 0.0491(11) Uani 1 1 d . . . . .
C24 C 0.7109(14) 1.020(2) 0.2391(11) 0.0142(13) Uani 0.5 1 d D U P A 2
C67 C 0.6909(3) 0.4004(3) 0.6158(3) 0.0210(10) Uani 1 1 d . . . . .
H67 H 0.665604 0.350933 0.565392 0.025 Uiso 1 1 calc R . . . .
C48 C 1.1838(3) 0.6119(3) -0.3847(3) 0.0178(10) Uani 1 1 d . . . . .
C6 C 0.3943(3) 0.5121(3) 0.0376(3) 0.0185(10) Uani 1 1 d . . . . .
C71 C 0.7326(3) 0.5450(3) 0.6712(3) 0.0215(10) Uani 1 1 d . . . . .
H71 H 0.735330 0.599880 0.660574 0.026 Uiso 1 1 calc R . . . .
C51 C 1.2570(3) 0.5752(3) -0.4143(3) 0.0185(10) Uani 1 1 d . . . . .
C47 C 1.2035(3) 0.6993(3) -0.3471(3) 0.0214(11) Uani 1 1 d . . . . .
H47 H 1.263240 0.735550 -0.341324 0.026 Uiso 1 1 calc R . . . .
C69 C 0.7616(3) 0.4604(3) 0.7796(3) 0.0190(10) Uani 1 1 d . . . . .
C14 C 0.5591(3) 0.8242(3) 0.0239(3) 0.0226(11) Uani 1 1 d . . . . .
H14 H 0.608733 0.862577 0.081191 0.027 Uiso 1 1 calc R . . . .
C1 C 0.4668(3) 0.4242(3) 0.2477(3) 0.0220(11) Uani 1 1 d . . . . .
H1 H 0.455657 0.371173 0.261247 0.026 Uiso 1 1 calc R . . . .
C7 C 0.3368(3) 0.4430(3) -0.0400(3) 0.0194(10) Uani 1 1 d . . . . .
H7 H 0.313609 0.389543 -0.032536 0.023 Uiso 1 1 calc R . . . .
C72 C 0.7944(3) 0.4493(2) 0.8742(3) 0.0184(10) Uani 1 1 d . . . . .
C68 C 0.7229(3) 0.3903(3) 0.7038(3) 0.0223(11) Uani 1 1 d . . . . .
H68 H 0.718345 0.334799 0.712588 0.027 Uiso 1 1 calc R . . . .
C84 C 0.7433(3) 0.2677(3) 0.9577(3) 0.0186(10) Uani 1 1 d . . . . .
C3 C 0.4331(3) 0.5040(3) 0.1343(3) 0.0187(10) Uani 1 1 d . . . . .
C76 C 0.8567(3) 0.5140(3) 0.9543(3) 0.0200(10) Uani 1 1 d . . . . .
H76 H 0.879090 0.569073 0.949824 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3451(3) 0.5339(3) -0.1339(3) 0.0190(10) Uani 1 1 d . . . . .
H9 H 0.329048 0.543997 -0.192803 0.023 Uiso 1 1 calc R . . . .
C86 C 0.6195(3) 0.1342(3) 0.8761(3) 0.0271(12) Uani 1 1 d . . . . .
H86 H 0.561444 0.100248 0.820898 0.033 Uiso 1 1 calc R . . . .
C45 C 1.0493(3) 0.6818(3) -0.3265(3) 0.0214(11) Uani 1 1 d . . . . .
O6 O 1.1434(4) 0.7655(2) 1.3639(3) 0.0892(18) Uani 1 1 d . . . . .
C74 C 0.8497(3) 0.4173(3) 1.0421(3) 0.0191(10) Uani 1 1 d . . . . .
H74 H 0.868397 0.403836 1.099736 0.023 Uiso 1 1 calc R . . . .
C44 C 0.9782(3) 0.7150(3) -0.2952(3) 0.0247(11) Uani 1 1 d . . . . .
H44 H 0.912319 0.678359 -0.316536 0.030 Uiso 1 1 calc R . . . .
C10 C 0.4000(3) 0.6003(3) -0.0539(3) 0.0180(10) Uani 1 1 d . . . . .
C73 C 0.7861(3) 0.3555(3) 0.9605(3) 0.0174(10) Uani 1 1 d . . . . .
C70 C 0.7692(3) 0.5395(3) 0.7619(3) 0.0205(10) Uani 1 1 d . . . . .
H70 H 0.799274 0.589745 0.811833 0.025 Uiso 1 1 calc R . . . .
C85 C 0.6589(3) 0.2156(3) 0.8782(3) 0.0263(11) Uani 1 1 d . . . . .
H85 H 0.628418 0.236263 0.825184 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4434(3) 0.6871(2) -0.0560(3) 0.0177(10) Uani 1 1 d . . . . .
C8 C 0.3135(3) 0.4523(3) -0.1281(3) 0.0185(10) Uani 1 1 d . . . . .
C40 C 0.8188(3) 0.7972(3) -0.2601(3) 0.0218(11) Uani 1 1 d . . . . .
H40 H 0.790658 0.756359 -0.318586 0.026 Uiso 1 1 calc R . . . .
C33 C 0.8059(12) 1.0113(18) 0.2435(9) 0.017(3) Uani 0.5 1 d D U P A 2
H33 H 0.816092 1.006997 0.189629 0.021 Uiso 0.5 1 calc R . P A 2
C36 C 0.7212(3) 0.9189(3) -0.1075(3) 0.0235(11) Uani 1 1 d . . . . .
C5 C 0.5392(3) 0.5661(3) 0.2968(3) 0.0237(11) Uani 1 1 d . . . . .
H5 H 0.581165 0.615556 0.345940 0.028 Uiso 1 1 calc R . . . .
C39 C 0.7528(3) 0.8275(3) -0.2290(3) 0.0252(11) Uani 1 1 d . . . . .
H39 H 0.680172 0.808741 -0.266477 0.030 Uiso 1 1 calc R . . . .
C37 C 0.7923(3) 0.8857(3) -0.1428(3) 0.0251(11) Uani 1 1 d . . . . .
C15 C 0.5142(3) 0.7457(3) 0.0251(3) 0.0245(11) Uani 1 1 d . . . . .
H15 H 0.532240 0.731977 0.082538 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1892(3) 0.3258(3) -0.3790(3) 0.0268(11) Uani 1 1 d . . . . .
H18 H 0.160837 0.336573 -0.438253 0.032 Uiso 1 1 calc R . . . .
C46 C 1.1378(3) 0.7340(3) -0.3184(3) 0.0232(11) Uani 1 1 d . . . . .
H46 H 1.152759 0.793670 -0.292888 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4186(3) 0.4268(3) 0.1565(3) 0.0214(11) Uani 1 1 d . . . . .
H2 H 0.375790 0.376588 0.109020 0.026 Uiso 1 1 calc R . . . .
C75 C 0.8865(3) 0.4988(3) 1.0408(3) 0.0186(10) Uani 1 1 d . . . . .
C26 C 0.6970(12) 1.025(2) 0.3184(11) 0.026(4) Uani 0.5 1 d D U P A 2
H26 H 0.632214 1.030236 0.315972 0.032 Uiso 0.5 1 calc R . P A 2
C87 C 0.7397(3) 0.1509(3) 1.0240(3) 0.0314(12) Uani 1 1 d . . . . .
H87 H 0.769201 0.128655 1.075897 0.038 Uiso 1 1 calc R . . . .
C49 C 1.0953(3) 0.5609(3) -0.3938(3) 0.0235(11) Uani 1 1 d . . . . .
H49 H 1.080285 0.501251 -0.419700 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4673(3) 0.7923(3) -0.1327(3) 0.0290(12) Uani 1 1 d . . . . .
H13 H 0.449889 0.807949 -0.189163 0.035 Uiso 1 1 calc R . . . .
C50 C 1.0284(3) 0.5947(3) -0.3663(3) 0.0231(11) Uani 1 1 d . . . . .
H50 H 0.967472 0.558445 -0.374420 0.028 Uiso 1 1 calc R . . . .
C12 C 0.4199(3) 0.7122(3) -0.1369(3) 0.0295(12) Uani 1 1 d . . . . .
H12 H 0.371384 0.674530 -0.195047 0.035 Uiso 1 1 calc R . . . .
C43 C 0.9971(3) 0.7918(3) -0.2397(3) 0.0263(11) Uani 1 1 d . . . . .
H43 H 1.062850 0.828523 -0.218393 0.032 Uiso 1 1 calc R . . . .
C16 C 0.2643(3) 0.3794(3) -0.2125(3) 0.0218(11) Uani 1 1 d . . . . .
C4 C 0.4934(3) 0.5750(3) 0.2081(3) 0.0255(11) Uani 1 1 d . . . . .
H4 H 0.503014 0.629549 0.197378 0.031 Uiso 1 1 calc R . . . .
C77 C 0.9519(3) 0.5678(3) 1.1278(3) 0.0249(11) Uani 1 1 d . . . . .
C17 C 0.2242(3) 0.3916(3) -0.3003(3) 0.0268(11) Uani 1 1 d . . . . .
H17 H 0.220716 0.447422 -0.306570 0.032 Uiso 1 1 calc R . . . .
C42 C 0.9256(3) 0.8244(3) -0.2085(3) 0.0279(12) Uani 1 1 d . . . . .
C56 C 0.5058(19) 0.2394(11) 0.4242(19) 0.023(3) Uani 0.5 1 d D U P B 1
H56 H 0.534191 0.273373 0.395793 0.028 Uiso 0.5 1 calc R . P B 1
C54 C 0.446(3) 0.2718(11) 0.464(2) 0.0236(18) Uani 0.5 1 d D U P B 1
C88 C 0.7830(3) 0.2333(3) 1.0320(3) 0.0318(13) Uani 1 1 d . . . . .
H88 H 0.840032 0.266340 1.088515 0.038 Uiso 1 1 calc R . . . .
C19 C 0.1952(4) 0.2446(3) -0.3721(3) 0.0317(12) Uani 1 1 d . . . . .
C22 C 0.1236(4) 0.1868(3) -0.5353(3) 0.0410(14) Uani 1 1 d . . . . .
H22A H 0.111794 0.133984 -0.580980 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.168598 0.232808 -0.540860 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.057398 0.201422 -0.546583 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.2335(4) 0.2299(3) -0.2844(3) 0.0444(15) Uani 1 1 d . . . . .
H20 H 0.237061 0.173993 -0.278415 0.053 Uiso 1 1 calc R . . . .
C82 C 0.9609(4) 0.5634(3) 1.2120(4) 0.0465(15) Uani 1 1 d . . . . .
H82 H 0.923255 0.513842 1.215790 0.056 Uiso 1 1 calc R . . . .
C65 C 0.4052(11) 0.2219(8) 0.5079(11) 0.018(2) Uani 0.5 1 d D U P B 1
H65 H 0.362159 0.242037 0.533179 0.022 Uiso 0.5 1 calc R . P B 1
C21 C 0.2661(4) 0.2963(3) -0.2067(3) 0.0375(14) Uani 1 1 d . . . . .
H21 H 0.290580 0.285091 -0.147564 0.045 Uiso 1 1 calc R . . . .
C31 C 0.8867(8) 1.0092(9) 0.3269(8) 0.021(3) Uani 0.5 1 d D U P A 2
H31 H 0.951749 1.004617 0.329305 0.025 Uiso 0.5 1 calc R . P A 2
C81 C 1.0230(4) 0.6281(4) 1.2939(4) 0.0518(17) Uani 1 1 d . . . . .
H81 H 1.026883 0.622363 1.351595 0.062 Uiso 1 1 calc R . . . .
C80 C 1.0765(5) 0.6981(3) 1.2895(4) 0.0572(19) Uani 1 1 d . . . . .
C27 C 0.7769(8) 1.0219(9) 0.4012(8) 0.024(3) Uani 0.5 1 d D U P A 2
H27 H 0.766259 1.025604 0.454733 0.029 Uiso 0.5 1 calc R . P A 2
C79 C 1.0774(4) 0.7045(3) 1.2041(4) 0.0543(17) Uani 1 1 d . . . . .
H79 H 1.120316 0.751843 1.202021 0.065 Uiso 1 1 calc R . . . .
C78 C 1.0141(4) 0.6398(3) 1.1250(4) 0.0529(17) Uani 1 1 d . . . . .
H78 H 1.012267 0.643619 1.067451 0.064 Uiso 1 1 calc R . . . .
C38 C 0.8980(3) 0.9137(3) -0.0902(4) 0.0482(17) Uani 1 1 d . . . . .
H38 H 0.925644 0.952718 -0.030703 0.058 Uiso 1 1 calc R . . . .
C41 C 0.9641(4) 0.8852(4) -0.1236(4) 0.0556(18) Uani 1 1 d . . . . .
H41 H 1.036509 0.907440 -0.088092 0.067 Uiso 1 1 calc R . . . .
C29 C 0.8733(8) 1.0136(7) 0.4061(7) 0.014(2) Uani 0.5 1 d D U P A 2
C58 C 0.5247(10) 0.1597(7) 0.4249(11) 0.027(3) Uani 0.5 1 d D U P B 1
H58 H 0.561766 0.137737 0.393795 0.033 Uiso 0.5 1 calc R . P B 1
C63 C 0.4283(12) 0.1432(8) 0.5138(12) 0.035(3) Uani 0.5 1 d D U P B 1
H63 H 0.403611 0.110978 0.545836 0.042 Uiso 0.5 1 calc R . P B 1
C59 C 0.4886(10) 0.1105(7) 0.4723(10) 0.027(3) Uani 0.5 1 d D U P B 1
C83 C 1.1470(7) 0.7583(5) 1.4525(4) 0.109(3) Uani 1 1 d . . . . .
H83A H 1.077930 0.754507 1.448617 0.164 Uiso 1 1 calc GR . . . .
H83B H 1.195180 0.808515 1.501892 0.164 Uiso 1 1 calc GR . . . .
H83C H 1.170424 0.707110 1.466174 0.164 Uiso 1 1 calc GR . . . .
C61 C 0.5129(8) 0.0264(6) 0.4757(8) 0.031(2) Uani 0.5 1 d D U P B 1
H61 H 0.548829 0.006723 0.442385 0.037 Uiso 0.5 1 calc R . P B 1
O4 O 0.3836(8) 0.3931(7) 0.5059(7) 0.0175(17) Uani 0.5 1 d D U P B 2
O2 O 0.4890(9) 0.4046(9) 0.4448(11) 0.0194(19) Uani 0.5 1 d D U P B 2
C52 C 0.4353(3) 0.3610(2) 0.4689(3) 0.0173(8) Uani 1 1 d . U . . .
C55 C 0.497(2) 0.2274(11) 0.4362(19) 0.028(3) Uani 0.5 1 d D U P B 2
H55 H 0.526138 0.252186 0.401995 0.033 Uiso 0.5 1 calc R . P B 2
C53 C 0.445(3) 0.2722(12) 0.477(2) 0.0236(18) Uani 0.5 1 d D U P B 2
C66 C 0.3965(18) 0.2328(10) 0.5224(17) 0.047(5) Uani 0.5 1 d D U P B 2
H66 H 0.360842 0.262997 0.549688 0.057 Uiso 0.5 1 calc R . P B 2
C57 C 0.5063(11) 0.1466(8) 0.4463(11) 0.036(3) Uani 0.5 1 d D U P B 2
H57 H 0.545231 0.117747 0.421952 0.044 Uiso 0.5 1 calc R . P B 2
C64 C 0.4005(12) 0.1497(8) 0.5272(12) 0.038(3) Uani 0.5 1 d D U P B 2
H64 H 0.364035 0.122061 0.554333 0.045 Uiso 0.5 1 calc R . P B 2
C60 C 0.4589(11) 0.1066(7) 0.4919(11) 0.035(3) Uani 0.5 1 d D U P B 2
C62 C 0.4706(10) 0.0214(7) 0.5070(10) 0.053(3) Uani 0.5 1 d D U P B 2
H62 H 0.427897 -0.003480 0.530490 0.064 Uiso 0.5 1 calc R . P B 2
O13 O 0.5366(8) 1.0127(6) 0.1487(7) 0.0130(18) Uani 0.5 1 d D U P A 2
C35 C 0.6228(3) 1.0206(2) 0.1495(3) 0.0128(8) Uani 1 1 d . U . . .
C23 C 0.7175(14) 1.017(2) 0.2302(11) 0.0142(13) Uani 0.5 1 d D U P A 1
C34 C 0.8061(12) 1.0090(17) 0.2210(9) 0.016(3) Uani 0.5 1 d D U P A 1
H34 H 0.806416 1.008157 0.163298 0.019 Uiso 0.5 1 calc R . P A 1
C25 C 0.7184(10) 1.0197(16) 0.3154(10) 0.017(3) Uani 0.5 1 d D U P A 1
H25 H 0.658691 1.026132 0.323069 0.020 Uiso 0.5 1 calc R . P A 1
C32 C 0.8950(8) 1.0025(9) 0.2951(7) 0.021(2) Uani 0.5 1 d D U P A 1
H32 H 0.954504 0.996183 0.287067 0.025 Uiso 0.5 1 calc R . P A 1
C28 C 0.8077(9) 1.0131(8) 0.3906(7) 0.020(2) Uani 0.5 1 d D U P A 1
H28 H 0.807550 1.014169 0.448390 0.024 Uiso 0.5 1 calc R . P A 1
C30 C 0.8961(7) 1.0052(7) 0.3805(8) 0.016(2) Uani 0.5 1 d D U P A 1
O12 O 0.6327(12) 1.0262(9) 0.0775(6) 0.0138(18) Uani 0.5 1 d D U P A 1
C1BA C 0.9553(7) 1.0102(6) 0.4942(8) 0.022(2) Uani 0.5 1 d . U P A 2
H1BA H 0.944075 1.023449 0.547535 0.027 Uiso 0.5 1 calc R . P A 2
C2BA C 0.9917(8) 0.9976(6) 0.4575(7) 0.024(2) Uani 0.5 1 d . U P A 1
H2BA H 1.046597 0.988244 0.443139 0.029 Uiso 0.5 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.115(9) 2_666 ?
Co1 O16 2.201(3) 2_765 ?
Co1 O3 2.049(9) . ?
Co1 O15 2.171(3) 2_765 ?
Co1 N2 2.132(3) . ?
Co1 N1 2.157(3) . ?
Co1 O4 2.002(11) 2_666 ?
Co1 O2 2.018(9) . ?
Co2 O11 2.009(9) . ?
Co2 O14 2.060(9) 2_675 ?
Co2 O9 2.146(3) . ?
Co2 O8 2.205(3) . ?
Co2 N6 2.139(3) . ?
Co2 N4 2.142(3) 1_564 ?
Co2 O13 2.009(10) 2_675 ?
Co2 O12 2.012(9) . ?
O11 C35 1.242(12) . ?
O5 C52 1.281(11) . ?
O14 C35 1.266(11) . ?
O16 C51 1.262(5) . ?
O3 C52 1.270(11) . ?
O9 C36 1.264(5) . ?
O15 C51 1.263(5) . ?
O8 C36 1.262(5) . ?
N2 C67 1.346(5) . ?
N2 C71 1.343(5) . ?
N6 C14 1.337(5) . ?
N6 C13 1.337(5) . ?
N4 C86 1.341(5) . ?
N4 C87 1.334(5) . ?
N1 C1 1.336(5) . ?
N1 C5 1.338(5) . ?
N3 C72 1.346(5) . ?
N3 C73 1.344(5) . ?
N5 C6 1.343(5) . ?
N5 C10 1.332(5) . ?
O7 C19 1.368(5) . ?
O7 C22 1.429(5) . ?
C24 C33 1.390(11) . ?
C24 C26 1.392(11) . ?
C24 C35 1.504(13) . ?
C67 C68 1.374(6) . ?
C48 C51 1.498(6) . ?
C48 C47 1.396(6) . ?
C48 C49 1.383(6) . ?
C6 C7 1.395(6) . ?
C6 C3 1.489(6) . ?
C71 C70 1.386(6) . ?
C47 C46 1.378(6) . ?
C69 C72 1.482(6) . ?
C69 C68 1.382(6) . ?
C69 C70 1.387(6) . ?
C14 C15 1.378(6) . ?
C1 C2 1.380(6) . ?
C7 C8 1.387(6) . ?
C72 C76 1.387(6) . ?
C84 C73 1.484(6) . ?
C84 C85 1.389(5) . ?
C84 C88 1.380(6) . ?
C3 C2 1.399(6) . ?
C3 C4 1.389(6) . ?
C76 C75 1.386(6) . ?
C9 C10 1.388(6) . ?
C9 C8 1.397(6) . ?
C86 C85 1.375(6) . ?
C45 C44 1.463(6) . ?
C45 C46 1.399(6) . ?
C45 C50 1.394(6) . ?
O6 C80 1.378(6) . ?
O6 C83 1.463(8) . ?
C74 C73 1.380(6) . ?
C74 C75 1.386(6) . ?
C44 C43 1.334(6) . ?
C10 C11 1.498(6) . ?
C11 C15 1.376(6) . ?
C11 C12 1.387(6) . ?
C8 C16 1.486(6) . ?
C40 C39 1.376(6) . ?
C40 C42 1.391(6) . ?
C33 C31 1.400(10) . ?
C36 C37 1.503(6) . ?
C5 C4 1.376(6) . ?
C39 C37 1.389(6) . ?
C37 C38 1.379(6) . ?
C18 C17 1.375(6) . ?
C18 C19 1.373(6) . ?
C75 C77 1.492(6) . ?
C26 C27 1.392(11) . ?
C87 C88 1.377(6) . ?
C49 C50 1.376(6) . ?
C13 C12 1.382(6) . ?
C43 C42 1.463(6) . ?
C16 C17 1.379(6) . ?
C16 C21 1.393(6) . ?
C77 C82 1.353(7) . ?
C77 C78 1.417(7) . ?
C42 C41 1.396(6) . ?
C56 C54 1.406(11) . ?
C56 C58 1.377(11) . ?
C54 C65 1.408(11) . ?
C54 C52 1.486(13) . ?
C19 C20 1.395(6) . ?
C20 C21 1.375(6) . ?
C82 C81 1.404(7) . ?
C65 C63 1.392(11) . ?
C31 C29 1.387(12) . ?
C81 C80 1.338(8) . ?
C80 C79 1.435(8) . ?
C27 C29 1.407(12) . ?
C79 C78 1.381(7) . ?
C38 C41 1.387(7) . ?
C29 C1BA 1.464(12) . ?
C58 C59 1.418(13) . ?
C63 C59 1.423(13) . ?
C59 C61 1.479(10) . ?
C61 C61 1.40(2) 2_656 ?
O4 C52 1.262(11) . ?
O2 C52 1.229(11) . ?
C52 C53 1.512(13) . ?
C55 C53 1.408(11) . ?
C55 C57 1.386(11) . ?
C53 C66 1.405(11) . ?
C66 C64 1.392(12) . ?
C57 C60 1.406(14) . ?
C64 C60 1.412(14) . ?
C60 C62 1.488(11) . ?
C62 C62 1.25(3) 2_656 ?
O13 C35 1.246(11) . ?
C35 C23 1.486(13) . ?
C35 O12 1.272(12) . ?
C23 C34 1.387(11) . ?
C23 C25 1.388(11) . ?
C34 C32 1.397(10) . ?
C25 C28 1.411(10) . ?
C32 C30 1.391(13) . ?
C28 C30 1.392(13) . ?
C30 C2BA 1.485(13) . ?
C1BA C1BA 1.34(2) 2_776 ?
C2BA C2BA 1.30(2) 2_776 ?

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
O5 Co1 O16 92.3(3) 2_666 2_765 ?
O5 Co1 O15 152.5(3) 2_666 2_765 ?
O5 Co1 N2 89.7(3) 2_666 . ?
O5 Co1 N1 89.0(3) 2_666 . ?
O3 Co1 O5 118.5(5) . 2_666 ?
O3 Co1 O16 149.1(5) . 2_765 ?
O3 Co1 O15 88.7(5) . 2_765 ?
O3 Co1 N2 92.4(4) . . ?
O3 Co1 N1 85.5(4) . . ?
O15 Co1 O16 60.38(10) 2_765 2_765 ?
N2 Co1 O16 90.87(12) . 2_765 ?
N2 Co1 O15 93.00(12) . 2_765 ?
N2 Co1 N1 176.67(13) . . ?
N1 Co1 O16 92.24(12) . 2_765 ?
N1 Co1 O15 89.57(12) . 2_765 ?
O4 Co1 N2 94.0(3) 2_666 . ?
O4 Co1 N1 84.5(3) 2_666 . ?
O4 Co1 O2 113.7(5) 2_666 . ?
O2 Co1 N2 88.4(4) . . ?
O2 Co1 N1 89.5(4) . . ?
O11 Co2 O9 152.0(5) . . ?
O11 Co2 O8 91.3(5) . . ?
O11 Co2 N6 90.2(4) . . ?
O14 Co2 O9 85.0(3) 2_675 . ?
O14 Co2 O8 145.6(3) 2_675 . ?
O14 Co2 N6 89.1(3) 2_675 . ?
O14 Co2 N4 91.0(3) 2_675 1_564 ?
O9 Co2 O8 60.93(11) . . ?
N6 Co2 O9 88.31(12) . . ?
N6 Co2 O8 94.08(12) . . ?
N6 Co2 N4 177.42(14) . 1_564 ?
N4 Co2 O9 94.27(13) 1_564 . ?
N4 Co2 O8 87.29(12) 1_564 . ?
O13 Co2 O9 90.0(3) 2_675 . ?
O13 Co2 O8 149.3(3) 2_675 . ?
O13 Co2 N6 94.8(3) 2_675 . ?
O12 Co2 O14 119.6(5) . 2_675 ?
O12 Co2 O9 155.3(4) . . ?
O12 Co2 O8 94.3(4) . . ?
O12 Co2 N6 93.8(4) . . ?
O12 Co2 N4 83.9(4) . 1_564 ?
C35 O11 Co2 153.7(12) . . ?
C52 O5 Co1 117.7(6) . 2_666 ?
C35 O14 Co2 125.3(7) . 2_675 ?
C51 O16 Co1 88.6(2) . 2_765 ?
C52 O3 Co1 146.8(10) . . ?
C36 O9 Co2 89.9(3) . . ?
C51 O15 Co1 89.9(2) . 2_765 ?
C36 O8 Co2 87.3(2) . . ?
C67 N2 Co1 119.5(3) . . ?
C71 N2 Co1 123.4(3) . . ?
C71 N2 C67 116.3(4) . . ?
C14 N6 Co2 123.5(3) . . ?
C13 N6 Co2 120.2(3) . . ?
C13 N6 C14 116.2(4) . . ?
C86 N4 Co2 123.6(3) . 1_546 ?
C87 N4 Co2 120.4(3) . 1_546 ?
C87 N4 C86 116.0(4) . . ?
C1 N1 Co1 122.7(3) . . ?
C1 N1 C5 116.5(4) . . ?
C5 N1 Co1 120.7(3) . . ?
C73 N3 C72 118.0(4) . . ?
C10 N5 C6 118.3(3) . . ?
C19 O7 C22 116.5(4) . . ?
C33 C24 C26 119.0(9) . . ?
C33 C24 C35 120.8(10) . . ?
C26 C24 C35 120.1(11) . . ?
N2 C67 C68 123.3(4) . . ?
C47 C48 C51 120.4(4) . . ?
C49 C48 C51 121.5(4) . . ?
C49 C48 C47 118.1(4) . . ?
N5 C6 C7 122.2(4) . . ?
N5 C6 C3 115.0(4) . . ?
C7 C6 C3 122.7(4) . . ?
N2 C71 C70 123.4(4) . . ?
O16 C51 Co1 61.2(2) . 2_765 ?
O16 C51 O15 121.0(4) . . ?
O16 C51 C48 120.1(4) . . ?
O15 C51 Co1 59.9(2) . 2_765 ?
O15 C51 C48 118.9(4) . . ?
C48 C51 Co1 177.8(3) . 2_765 ?
C46 C47 C48 121.2(4) . . ?
C68 C69 C72 120.4(4) . . ?
C68 C69 C70 116.6(4) . . ?
C70 C69 C72 123.0(4) . . ?
N6 C14 C15 123.3(4) . . ?
N1 C1 C2 123.6(4) . . ?
C8 C7 C6 120.1(4) . . ?
N3 C72 C69 114.7(4) . . ?
N3 C72 C76 122.0(4) . . ?
C76 C72 C69 123.3(4) . . ?
C67 C68 C69 120.5(4) . . ?
C85 C84 C73 120.4(4) . . ?
C88 C84 C73 123.1(4) . . ?
C88 C84 C85 116.5(4) . . ?
C2 C3 C6 123.9(4) . . ?
C4 C3 C6 119.4(4) . . ?
C4 C3 C2 116.5(4) . . ?
C75 C76 C72 120.4(4) . . ?
C10 C9 C8 120.1(4) . . ?
N4 C86 C85 123.4(4) . . ?
C46 C45 C44 122.7(4) . . ?
C50 C45 C44 119.0(4) . . ?
C50 C45 C46 118.3(4) . . ?
C80 O6 C83 113.9(5) . . ?
C73 C74 C75 120.7(4) . . ?
C43 C44 C45 126.1(4) . . ?
N5 C10 C9 122.6(4) . . ?
N5 C10 C11 115.2(4) . . ?
C9 C10 C11 122.0(4) . . ?
N3 C73 C84 114.8(4) . . ?
N3 C73 C74 122.2(4) . . ?
C74 C73 C84 123.0(4) . . ?
C71 C70 C69 119.8(4) . . ?
C86 C85 C84 120.2(4) . . ?
C15 C11 C10 119.9(4) . . ?
C15 C11 C12 116.2(4) . . ?
C12 C11 C10 123.8(4) . . ?
C7 C8 C9 116.6(4) . . ?
C7 C8 C16 123.0(4) . . ?
C9 C8 C16 120.3(4) . . ?
C39 C40 C42 121.9(4) . . ?
C24 C33 C31 120.3(10) . . ?
O9 C36 Co2 59.6(2) . . ?
O9 C36 C37 118.2(4) . . ?
O8 C36 Co2 62.3(2) . . ?
O8 C36 O9 121.8(4) . . ?
O8 C36 C37 119.9(4) . . ?
C37 C36 Co2 177.8(3) . . ?
N1 C5 C4 124.0(4) . . ?
C40 C39 C37 120.0(4) . . ?
C39 C37 C36 120.6(4) . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 C39 119.2(4) . . ?
C11 C15 C14 120.7(4) . . ?
C19 C18 C17 120.2(4) . . ?
C47 C46 C45 120.4(4) . . ?
C1 C2 C3 119.6(4) . . ?
C76 C75 C77 121.4(4) . . ?
C74 C75 C76 116.7(4) . . ?
C74 C75 C77 121.9(4) . . ?
C27 C26 C24 120.8(10) . . ?
N4 C87 C88 124.2(4) . . ?
C50 C49 C48 121.4(4) . . ?
N6 C13 C12 123.6(4) . . ?
C49 C50 C45 120.7(4) . . ?
C13 C12 C11 119.9(4) . . ?
C44 C43 C42 125.8(4) . . ?
C17 C16 C8 121.6(4) . . ?
C17 C16 C21 116.8(4) . . ?
C21 C16 C8 121.3(4) . . ?
C5 C4 C3 119.7(4) . . ?
C82 C77 C75 123.4(4) . . ?
C82 C77 C78 117.1(4) . . ?
C78 C77 C75 119.3(4) . . ?
C18 C17 C16 122.4(4) . . ?
C40 C42 C43 122.7(4) . . ?
C40 C42 C41 117.3(4) . . ?
C41 C42 C43 119.9(4) . . ?
C58 C56 C54 121.7(10) . . ?
C56 C54 C65 119.0(10) . . ?
C56 C54 C52 119.4(11) . . ?
C65 C54 C52 121.2(11) . . ?
C87 C88 C84 119.7(4) . . ?
O7 C19 C18 125.7(4) . . ?
O7 C19 C20 115.4(4) . . ?
C18 C19 C20 118.8(4) . . ?
C21 C20 C19 120.1(5) . . ?
C77 C82 C81 123.4(5) . . ?
C63 C65 C54 120.0(10) . . ?
C20 C21 C16 121.6(4) . . ?
C29 C31 C33 121.1(9) . . ?
C80 C81 C82 118.9(5) . . ?
O6 C80 C79 113.1(6) . . ?
C81 C80 O6 125.7(6) . . ?
C81 C80 C79 120.9(5) . . ?
C26 C27 C29 120.4(9) . . ?
C78 C79 C80 118.1(6) . . ?
C79 C78 C77 121.4(6) . . ?
C37 C38 C41 120.5(4) . . ?
C38 C41 C42 121.0(4) . . ?
C31 C29 C27 118.4(8) . . ?
C31 C29 C1BA 122.8(10) . . ?
C27 C29 C1BA 118.8(9) . . ?
C56 C58 C59 119.7(10) . . ?
C65 C63 C59 120.5(10) . . ?
C58 C59 C63 118.8(8) . . ?
C58 C59 C61 119.2(10) . . ?
C63 C59 C61 122.0(11) . . ?
C61 C61 C59 125.1(13) 2_656 . ?
C52 O4 Co1 126.8(8) . 2_666 ?
C52 O2 Co1 157.6(11) . . ?
O5 C52 C54 117.6(9) . . ?
O3 C52 O5 126.2(9) . . ?
O3 C52 C54 115.3(10) . . ?
O4 C52 C53 114.5(8) . . ?
O2 C52 O4 121.4(10) . . ?
O2 C52 C53 122.7(10) . . ?
C57 C55 C53 119.3(11) . . ?
C55 C53 C52 120.6(11) . . ?
C66 C53 C52 119.4(11) . . ?
C66 C53 C55 119.9(10) . . ?
C64 C66 C53 120.3(11) . . ?
C55 C57 C60 121.3(10) . . ?
C66 C64 C60 120.0(10) . . ?
C57 C60 C64 118.9(9) . . ?
C57 C60 C62 122.5(12) . . ?
C64 C60 C62 118.5(11) . . ?
C62 C62 C60 128.4(19) 2_656 . ?
C35 O13 Co2 130.8(8) . 2_675 ?
O11 C35 C24 119.2(10) . . ?
O11 C35 O13 124.5(9) . . ?
O14 C35 C23 119.2(8) . . ?
O14 C35 O12 124.2(9) . . ?
O13 C35 C24 115.5(9) . . ?
O12 C35 C23 116.0(9) . . ?
C34 C23 C35 120.2(10) . . ?
C34 C23 C25 119.0(9) . . ?
C25 C23 C35 120.8(11) . . ?
C23 C34 C32 121.3(10) . . ?
C23 C25 C28 120.1(9) . . ?
C30 C32 C34 119.9(9) . . ?
C30 C28 C25 120.4(9) . . ?
C32 C30 C28 119.3(8) . . ?
C32 C30 C2BA 118.5(9) . . ?
C28 C30 C2BA 122.2(10) . . ?
C35 O12 Co2 149.0(10) . . ?
C1BA C1BA C29 125.3(14) 2_776 . ?
C2BA C2BA C30 126.9(14) 2_776 . ?

_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_CP-2
_database_code_depnum_ccdc_archive 'CCDC 2392208'
loop_
_audit_author_name
_audit_author_address
'Sujeet Kumar Pal'
;Banaras Hindu University
India
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2023-04-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 Co2 N3 O9'
_chemical_formula_sum            'C34 H33 Co2 N3 O9'
_chemical_formula_weight         745.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H O Cl Co'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   8.5731(5)
_cell_length_b                   13.2356(7)
_cell_length_c                   15.4444(8)
_cell_angle_alpha                114.010(5)
_cell_angle_beta                 102.728(5)
_cell_angle_gamma                91.420(5)
_cell_volume                     1548.57(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    176(100)
_cell_measurement_theta_max      26.9610
_cell_measurement_theta_min      2.5170
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.83a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18461
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.253
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      176(100)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  40.00   0.50   47.92    --   11.61-105.00  40.00   88
  2  ω    -20.00   5.00   0.50   47.92    --  -11.38 -99.00 150.00   50
  3  ω    -20.00  18.00   0.50   47.92    --  -11.38 -99.00-120.00   76
  4  ω    -57.00 -31.00   0.50   47.92    --  -11.38 -57.00  30.00   52
  5  ω    -23.00   8.00   0.50   47.92    --  -11.38 -99.00-180.00   62
  6  ω    -76.00  -4.00   0.50   47.92    --  -11.38 -38.00 -90.00  144
  7  ω    -20.00  13.00   0.50   47.92    --  -11.38 -99.00  90.00   66
  8  ω    -23.00   2.00   0.50   47.92    --  -11.38 -99.00 120.00   50
  9  ω    -73.00   5.00   0.50   47.92    --  -11.38 -57.00-180.00  156
 10  ω    -58.00 -14.00   0.50   47.92    --   11.61 -19.00 150.00   88
 11  ω    -59.00 -19.00   0.50   47.92    --   11.61 -19.00-180.00   80
 12  ω    -55.00  -5.00   0.50   47.92    --   11.61 -19.00  60.00  100
 13  ω    -49.00  32.00   0.50   47.92    --   11.61 -57.00  90.00  162
 14  ω    -19.00  46.00   0.50   47.92    --   11.61 -99.00  60.00  130
 15  ω     20.00  45.00   0.50   47.92    --   11.61-125.00 120.00   50
 16  ω      5.00  46.00   0.50   47.92    --   11.61 -99.00 -30.00   82
 17  ω    -22.00   3.00   0.50   47.92    --   11.61 -19.00 -30.00   50
 18  ω     35.00  60.00   0.50   47.92    --   11.61-125.00  90.00   50
 19  ω     -2.00  25.00   0.50   47.92    --   11.61  38.00   0.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0470813000
_diffrn_orient_matrix_UB_12      0.0160849000
_diffrn_orient_matrix_UB_13      0.0347559000
_diffrn_orient_matrix_UB_21      -0.0175540000
_diffrn_orient_matrix_UB_22      0.0469247000
_diffrn_orient_matrix_UB_23      -0.0098627000
_diffrn_orient_matrix_UB_31      -0.0692110000
_diffrn_orient_matrix_UB_32      -0.0322308000
_diffrn_orient_matrix_UB_33      -0.0373404000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4494
_reflns_number_total             6174
_reflns_odcompleteness_completeness 95.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.621
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.079
_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)+(0.1341P)²+9.4884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2605
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B), C11(H11A,
 H11B), C10(H10A,H10B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C13(H13), C14(H14), C19(H19), C26(H26), C16(H16), C29(H29),
 C17(H17), C33(H33), C24(H24), C25(H25), C30(H30), C21(H21), C32(H32)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_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
Co2 Co 1.04650(11) -0.05652(7) 0.91653(6) 0.0229(3) Uani 1 1 d . . . . .
Co1 Co 0.53670(11) 0.48990(7) 0.91859(6) 0.0223(3) Uani 1 1 d . . . . .
O7 O 0.7329(5) -0.0011(4) 0.9907(3) 0.0265(10) Uani 1 1 d . . . . .
O1 O 0.5315(6) 0.3210(4) 0.8687(3) 0.0289(11) Uani 1 1 d . . . . .
O3 O 0.2970(5) 0.4648(4) 0.8532(3) 0.0248(10) Uani 1 1 d . . . . .
O8 O 0.8069(5) -0.0975(4) 0.8531(3) 0.0253(10) Uani 1 1 d . . . . .
O4 O 0.2400(5) 0.4894(4) 0.9946(3) 0.0249(10) Uani 1 1 d . . . . .
O2 O 0.4762(6) 0.3429(4) 1.0089(3) 0.0277(11) Uani 1 1 d . . . . .
O6 O 0.0486(6) 0.0663(4) 0.8693(4) 0.0302(11) Uani 1 1 d . . . . .
O5 O -0.0203(6) 0.1574(4) 1.0093(4) 0.0299(11) Uani 1 1 d . . . . .
N1 N 0.6108(7) 0.5131(5) 0.8091(4) 0.0221(12) Uani 1 1 d . . . . .
O9 O 0.7561(8) 1.0784(4) 0.4462(4) 0.0414(14) Uani 1 1 d . . . . .
N3 N 0.8813(7) 0.1853(5) 0.1914(4) 0.0228(12) Uani 1 1 d . . . . .
N2 N 0.7496(7) 0.4642(5) 0.4968(4) 0.0238(12) Uani 1 1 d . . . . .
C1 C 0.4966(8) 0.2824(5) 0.9253(5) 0.0222(14) Uani 1 1 d . . . . .
C6 C 0.7019(8) -0.0603(5) 0.9011(5) 0.0216(13) Uani 1 1 d . . . . .
C7 C 0.1994(8) 0.4717(5) 0.9056(5) 0.0239(14) Uani 1 1 d . . . . .
C20 C 0.7612(8) 0.6725(6) 0.4864(5) 0.0240(14) Uani 1 1 d . . . . .
C28 C 0.7652(8) 0.7814(6) 0.4790(5) 0.0269(15) Uani 1 1 d . . . . .
C27 C 0.8695(8) 0.2833(6) 0.3576(5) 0.0248(14) Uani 1 1 d . . . . .
H27 H 0.885773 0.284374 0.420889 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6878(8) 0.5432(6) 0.6539(5) 0.0224(14) Uani 1 1 d . . . . .
C13 C 0.6762(8) 0.6119(6) 0.8210(5) 0.0246(14) Uani 1 1 d . . . . .
H13 H 0.695927 0.672403 0.883937 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5264(8) -0.0877(6) 0.8436(5) 0.0266(15) Uani 1 1 d . . . . .
H5A H 0.456709 -0.058777 0.889384 0.032 Uiso 1 1 calc R U . . .
H5B H 0.497869 -0.169687 0.808458 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0197(8) 0.4522(6) 0.8579(5) 0.0252(14) Uani 1 1 d . . . . .
H8A H -0.005832 0.503049 0.825612 0.030 Uiso 1 1 calc R U . . .
H8B H -0.040892 0.469460 0.908789 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7167(8) 0.6308(6) 0.7465(5) 0.0256(14) Uani 1 1 d . . . . .
H14 H 0.763478 0.702548 0.758363 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7839(8) 0.4761(6) 0.4208(5) 0.0228(14) Uani 1 1 d . . . . .
C19 C 0.7249(8) 0.6604(6) 0.5658(5) 0.0257(15) Uani 1 1 d . . . . .
H19 H 0.701916 0.722831 0.617646 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0067(8) 0.1509(6) 0.9304(5) 0.0277(15) Uani 1 1 d . . . . .
C23 C 0.8134(8) 0.3736(6) 0.3412(5) 0.0230(14) Uani 1 1 d . . . . .
C26 C 0.9008(8) 0.1934(6) 0.2827(5) 0.0271(15) Uani 1 1 d . . . . .
H26 H 0.938760 0.133053 0.295924 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6222(8) 0.4401(6) 0.6420(5) 0.0255(14) Uani 1 1 d . . . . .
H16 H 0.602867 0.377902 0.580116 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7668(10) 0.8802(6) 0.5587(5) 0.0325(16) Uani 1 1 d . . . . .
H29 H 0.771326 0.878849 0.620263 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4759(8) 0.1588(6) 0.8951(5) 0.0271(15) Uani 1 1 d . . . . .
H2A H 0.359007 0.132024 0.873563 0.033 Uiso 1 1 calc R U . . .
H2B H 0.521245 0.144958 0.953445 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7610(8) 0.9845(6) 0.4633(5) 0.0273(15) Uani 1 1 d . . . . .
C17 C 0.5853(8) 0.4277(6) 0.7194(5) 0.0255(14) Uani 1 1 d . . . . .
H17 H 0.540086 0.356471 0.709637 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5535(8) 0.0893(6) 0.8137(5) 0.0272(15) Uani 1 1 d . . . . .
H3A H 0.671970 0.101697 0.840343 0.033 Uiso 1 1 calc R U . . .
H3B H 0.529416 0.115546 0.761223 0.033 Uiso 1 1 calc R U . . .
C33 C 0.7640(9) 0.7867(6) 0.3898(5) 0.0297(16) Uani 1 1 d . . . . .
H33 H 0.763471 0.720190 0.333736 0.036 Uiso 1 1 calc R U . . .
C9 C -0.0332(9) 0.3319(6) 0.7823(5) 0.0292(15) Uani 1 1 d . . . . .
H9A H 0.002872 0.322002 0.722977 0.035 Uiso 1 1 calc R U . . .
H9B H -0.152467 0.318352 0.763321 0.035 Uiso 1 1 calc R U . . .
C11 C -0.0151(8) 0.2519(6) 0.9081(5) 0.0273(15) Uani 1 1 d . . . . .
H11A H -0.129557 0.264597 0.901617 0.033 Uiso 1 1 calc R U . . .
H11B H 0.050275 0.317995 0.964700 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7859(8) 0.3641(6) 0.2458(5) 0.0267(15) Uani 1 1 d . . . . .
H24 H 0.743095 0.421962 0.230266 0.032 Uiso 1 1 calc R U . . .
C25 C 0.8207(9) 0.2710(6) 0.1741(5) 0.0266(15) Uani 1 1 d . . . . .
H25 H 0.801529 0.266330 0.109578 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0312(9) 0.2437(6) 0.8166(5) 0.0284(15) Uani 1 1 d . . . . .
H10A H -0.010874 0.168653 0.763413 0.034 Uiso 1 1 calc R U . . .
H10B H 0.150276 0.252201 0.829537 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4963(9) -0.0356(6) 0.7692(5) 0.0289(15) Uani 1 1 d . . . . .
H4A H 0.551933 -0.074602 0.717350 0.035 Uiso 1 1 calc R U . . .
H4B H 0.379302 -0.048466 0.737873 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7618(9) 0.9821(6) 0.5517(5) 0.0309(16) Uani 1 1 d . . . . .
H30 H 0.759072 1.048569 0.607030 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7225(8) 0.5568(6) 0.5687(5) 0.0240(14) Uani 1 1 d . . . . .
C21 C 0.7920(8) 0.5769(6) 0.4135(5) 0.0272(15) Uani 1 1 d . . . . .
H21 H 0.818639 0.580639 0.358195 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7634(10) 0.8872(6) 0.3828(6) 0.0337(17) Uani 1 1 d . . . . .
H32 H 0.764756 0.889622 0.322340 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7219(13) 1.1758(7) 0.5189(7) 0.049(2) Uani 1 1 d . . . . .
H34A H 0.714476 1.235004 0.496091 0.074 Uiso 1 1 calc R U . . .
H34B H 0.808151 1.199856 0.579248 0.074 Uiso 1 1 calc R U . . .
H34C H 0.619135 1.159997 0.531779 0.074 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
Co2 Co2 2.7107(17) 2_757 ?
Co2 O7 2.014(5) 2_757 ?
Co2 O8 2.024(5) . ?
Co2 O6 2.036(5) 1_655 ?
Co2 O5 2.119(5) 2_657 ?
Co2 N3 2.065(6) 2_756 ?
Co1 Co1 2.6360(18) 2_667 ?
Co1 O1 2.043(5) . ?
Co1 O3 2.033(5) . ?
Co1 O4 2.021(4) 2_667 ?
Co1 O2 2.053(5) 2_667 ?
Co1 N1 2.060(5) . ?
O7 C6 1.244(8) . ?
O1 C1 1.259(8) . ?
O3 C7 1.267(8) . ?
O8 C6 1.273(8) . ?
O4 C7 1.260(8) . ?
O2 C1 1.267(8) . ?
O6 C12 1.257(8) . ?
O5 C12 1.259(9) . ?
N1 C13 1.334(9) . ?
N1 C17 1.350(8) . ?
O9 C31 1.371(8) . ?
O9 C34 1.412(9) . ?
N3 C26 1.341(9) . ?
N3 C25 1.357(9) . ?
N2 C22 1.337(9) . ?
N2 C18 1.345(8) . ?
C1 C2 1.501(9) . ?
C6 C5 1.519(9) . ?
C7 C8 1.519(9) . ?
C20 C28 1.491(10) . ?
C20 C19 1.397(10) . ?
C20 C21 1.388(10) . ?
C28 C29 1.382(10) . ?
C28 C33 1.405(10) . ?
C27 H27 0.9500 . ?
C27 C23 1.395(9) . ?
C27 C26 1.363(10) . ?
C15 C14 1.389(9) . ?
C15 C16 1.387(10) . ?
C15 C18 1.488(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.544(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.524(10) . ?
C14 H14 0.9500 . ?
C22 C23 1.488(9) . ?
C22 C21 1.387(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(9) . ?
C12 C11 1.516(10) . ?
C23 C24 1.392(9) . ?
C26 H26 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.371(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(10) . ?
C31 C30 1.379(10) . ?
C31 C32 1.383(10) . ?
C17 H17 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.378(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.534(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.514(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(9) . ?
C25 H25 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C30 H30 0.9500 . ?
C21 H21 0.9500 . ?
C32 H32 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Co2 Co2 81.82(14) 2_757 2_757 ?
O7 Co2 O8 166.26(19) 2_757 . ?
O7 Co2 O6 93.8(2) 2_757 1_655 ?
O7 Co2 O5 86.2(2) 2_757 2_657 ?
O7 Co2 N3 96.1(2) 2_757 2_756 ?
O8 Co2 Co2 84.49(14) . 2_757 ?
O8 Co2 O6 89.4(2) . 1_655 ?
O8 Co2 O5 87.6(2) . 2_657 ?
O8 Co2 N3 96.3(2) . 2_756 ?
O6 Co2 Co2 98.66(15) 1_655 2_757 ?
O6 Co2 O5 166.6(2) 1_655 2_657 ?
O6 Co2 N3 101.9(2) 1_655 2_756 ?
O5 Co2 Co2 68.03(14) 2_657 2_757 ?
N3 Co2 Co2 159.46(17) 2_756 2_757 ?
N3 Co2 O5 91.5(2) 2_756 2_657 ?
O1 Co1 Co1 92.69(15) . 2_667 ?
O1 Co1 O2 168.2(2) . 2_667 ?
O1 Co1 N1 100.0(2) . . ?
O3 Co1 Co1 88.69(14) . 2_667 ?
O3 Co1 O1 88.38(19) . . ?
O3 Co1 O2 89.78(19) . 2_667 ?
O3 Co1 N1 95.6(2) . . ?
O4 Co1 Co1 79.92(14) 2_667 2_667 ?
O4 Co1 O1 89.72(19) 2_667 . ?
O4 Co1 O3 168.35(19) 2_667 . ?
O4 Co1 O2 89.7(2) 2_667 2_667 ?
O4 Co1 N1 96.1(2) 2_667 . ?
O2 Co1 Co1 75.65(14) 2_667 2_667 ?
O2 Co1 N1 91.8(2) 2_667 . ?
N1 Co1 Co1 166.75(17) . 2_667 ?
C6 O7 Co2 126.6(4) . 2_757 ?
C1 O1 Co1 114.2(4) . . ?
C7 O3 Co1 117.7(4) . . ?
C6 O8 Co2 122.1(4) . . ?
C7 O4 Co1 128.9(4) . 2_667 ?
C1 O2 Co1 133.6(4) . 2_667 ?
C12 O6 Co2 107.9(4) . 1_455 ?
C12 O5 Co2 140.7(5) . 2_657 ?
C13 N1 Co1 122.6(4) . . ?
C13 N1 C17 117.5(6) . . ?
C17 N1 Co1 119.8(5) . . ?
C31 O9 C34 117.5(6) . . ?
C26 N3 Co2 122.9(5) . 2_756 ?
C26 N3 C25 116.5(6) . . ?
C25 N3 Co2 120.4(4) . 2_756 ?
C22 N2 C18 116.6(6) . . ?
O1 C1 O2 123.5(6) . . ?
O1 C1 C2 120.3(6) . . ?
O2 C1 C2 116.2(6) . . ?
O7 C6 O8 124.8(6) . . ?
O7 C6 C5 117.9(6) . . ?
O8 C6 C5 117.3(6) . . ?
O3 C7 C8 118.5(6) . . ?
O4 C7 O3 124.7(6) . . ?
O4 C7 C8 116.8(6) . . ?
C19 C20 C28 122.3(6) . . ?
C21 C20 C28 121.4(6) . . ?
C21 C20 C19 116.3(6) . . ?
C29 C28 C20 121.4(7) . . ?
C29 C28 C33 117.6(7) . . ?
C33 C28 C20 121.0(6) . . ?
C23 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C23 119.8(6) . . ?
C14 C15 C18 122.5(6) . . ?
C16 C15 C14 117.6(6) . . ?
C16 C15 C18 119.9(6) . . ?
N1 C13 H13 118.3 . . ?
N1 C13 C14 123.5(6) . . ?
C14 C13 H13 118.3 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 C4 110.7(6) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.1(5) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C15 C14 H14 120.6 . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 H14 120.6 . . ?
N2 C22 C23 116.6(6) . . ?
N2 C22 C21 123.5(6) . . ?
C21 C22 C23 119.9(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H19 120.0 . . ?
O6 C12 O5 124.4(7) . . ?
O6 C12 C11 118.5(6) . . ?
O5 C12 C11 117.1(6) . . ?
C27 C23 C22 122.4(6) . . ?
C24 C23 C27 116.9(6) . . ?
C24 C23 C22 120.7(6) . . ?
N3 C26 C27 123.8(6) . . ?
N3 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.1(7) . . ?
C30 C29 H29 119.0 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C1 C2 C3 116.0(6) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
O9 C31 C30 124.9(6) . . ?
O9 C31 C32 114.8(6) . . ?
C30 C31 C32 120.3(7) . . ?
N1 C17 C16 122.4(6) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.7(6) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.7(7) . . ?
C32 C33 H33 119.6 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C8 C9 C10 114.8(6) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C10 C11 C12 115.2(6) . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
N3 C25 C24 123.0(6) . . ?
N3 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 C9 113.2(6) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 C5 114.3(6) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.9(6) . . ?
C31 C30 H30 120.6 . . ?
N2 C18 C15 116.1(6) . . ?
N2 C18 C19 123.3(6) . . ?
C19 C18 C15 120.5(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
O9 C34 H34A 109.5 . . ?
O9 C34 H34B 109.5 . . ?
O9 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 O7 C6 O8 2.3(9) 2_757 . . . ?
Co2 O7 C6 C5 -175.9(4) 2_757 . . . ?
Co2 O8 C6 O7 -3.9(9) . . . . ?
Co2 O8 C6 C5 174.2(4) . . . . ?
Co2 O6 C12 O5 4.3(9) 1_455 . . . ?
Co2 O6 C12 C11 -175.0(5) 1_455 . . . ?
Co2 O5 C12 O6 -9.3(12) 2_657 . . . ?
Co2 O5 C12 C11 170.0(5) 2_657 . . . ?
Co2 N3 C26 C27 173.0(5) 2_756 . . . ?
Co2 N3 C25 C24 -173.3(5) 2_756 . . . ?
Co1 O1 C1 O2 -4.3(8) . . . . ?
Co1 O1 C1 C2 175.4(5) . . . . ?
Co1 O3 C7 O4 -2.4(9) . . . . ?
Co1 O3 C7 C8 -179.5(4) . . . . ?
Co1 O4 C7 O3 -0.9(10) 2_667 . . . ?
Co1 O4 C7 C8 176.2(4) 2_667 . . . ?
Co1 O2 C1 O1 7.7(10) 2_667 . . . ?
Co1 O2 C1 C2 -172.0(4) 2_667 . . . ?
Co1 N1 C13 C14 -175.5(5) . . . . ?
Co1 N1 C17 C16 175.6(5) . . . . ?
O7 C6 C5 C4 115.3(7) . . . . ?
O1 C1 C2 C3 20.3(9) . . . . ?
O3 C7 C8 C9 66.1(8) . . . . ?
O8 C6 C5 C4 -63.0(8) . . . . ?
O4 C7 C8 C9 -111.2(7) . . . . ?
O2 C1 C2 C3 -160.0(6) . . . . ?
O6 C12 C11 C10 -5.3(9) . . . . ?
O5 C12 C11 C10 175.4(6) . . . . ?
N1 C13 C14 C15 0.3(10) . . . . ?
O9 C31 C30 C29 179.9(7) . . . . ?
O9 C31 C32 C33 -178.2(7) . . . . ?
N2 C22 C23 C27 -26.2(9) . . . . ?
N2 C22 C23 C24 153.9(6) . . . . ?
N2 C22 C21 C20 -1.0(10) . . . . ?
C1 C2 C3 C4 -166.2(6) . . . . ?
C6 C5 C4 C3 -52.8(8) . . . . ?
C7 C8 C9 C10 46.4(8) . . . . ?
C20 C28 C29 C30 -176.5(7) . . . . ?
C20 C28 C33 C32 178.3(7) . . . . ?
C20 C19 C18 N2 -1.8(10) . . . . ?
C20 C19 C18 C15 178.6(6) . . . . ?
C28 C20 C19 C18 179.8(6) . . . . ?
C28 C20 C21 C22 -178.5(6) . . . . ?
C28 C29 C30 C31 -2.3(12) . . . . ?
C28 C33 C32 C31 -1.2(12) . . . . ?
C27 C23 C24 C25 -2.8(10) . . . . ?
C15 C16 C17 N1 -0.2(10) . . . . ?
C13 N1 C17 C16 -0.8(9) . . . . ?
C8 C9 C10 C11 57.6(8) . . . . ?
C14 C15 C16 C17 1.3(10) . . . . ?
C14 C15 C18 N2 155.1(6) . . . . ?
C14 C15 C18 C19 -25.2(10) . . . . ?
C22 N2 C18 C15 -178.8(6) . . . . ?
C22 N2 C18 C19 1.6(10) . . . . ?
C22 C23 C24 C25 177.1(6) . . . . ?
C19 C20 C28 C29 13.8(10) . . . . ?
C19 C20 C28 C33 -164.8(7) . . . . ?
C19 C20 C21 C22 0.8(10) . . . . ?
C12 C11 C10 C9 164.8(6) . . . . ?
C23 C27 C26 N3 0.1(11) . . . . ?
C23 C22 C21 C20 178.6(6) . . . . ?
C23 C24 C25 N3 0.3(11) . . . . ?
C26 N3 C25 C24 2.4(10) . . . . ?
C26 C27 C23 C22 -177.2(6) . . . . ?
C26 C27 C23 C24 2.7(10) . . . . ?
C16 C15 C14 C13 -1.3(9) . . . . ?
C16 C15 C18 N2 -25.7(9) . . . . ?
C16 C15 C18 C19 154.0(6) . . . . ?
C29 C28 C33 C32 -0.3(11) . . . . ?
C2 C3 C4 C5 -58.4(8) . . . . ?
C17 N1 C13 C14 0.8(10) . . . . ?
C33 C28 C29 C30 2.1(11) . . . . ?
C25 N3 C26 C27 -2.6(10) . . . . ?
C30 C31 C32 C33 1.1(12) . . . . ?
C18 N2 C22 C23 -179.8(6) . . . . ?
C18 N2 C22 C21 -0.2(10) . . . . ?
C18 C15 C14 C13 177.9(6) . . . . ?
C18 C15 C16 C17 -178.0(6) . . . . ?
C21 C20 C28 C29 -166.9(7) . . . . ?
C21 C20 C28 C33 14.5(10) . . . . ?
C21 C20 C19 C18 0.5(10) . . . . ?
C21 C22 C23 C27 154.1(7) . . . . ?
C21 C22 C23 C24 -25.8(10) . . . . ?
C32 C31 C30 C29 0.6(11) . . . . ?
C34 O9 C31 C30 -11.4(11) . . . . ?
C34 O9 C31 C32 167.9(7) . . . . ?

_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 1.563
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_CP-1
_database_code_depnum_ccdc_archive 'CCDC 2392210'
loop_
_audit_author_name
_audit_author_address
'Sujeet Kumar Pal'
;Banaras Hindu University
India
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2023-04-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H50 Co4 N6 O18'
_chemical_formula_sum            'C60 H50 Co4 N6 O18'
_chemical_formula_weight         1378.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.8851(3)
_cell_length_b                   14.5259(7)
_cell_length_c                   27.3637(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.163(5)
_cell_angle_gamma                90
_cell_volume                     2729.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5326
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.4310
_cell_measurement_theta_min      2.6320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.83a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19085
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.642
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  68.00   0.50   12.66    --   11.61-153.00  65.00   78
  2  ω      9.00  34.00   0.50   12.66    --   11.61-121.00-135.00   50
  3  ω    -80.00 -36.00   0.50   12.66    --  -11.38 -77.00 120.00   88
  4  ω    -77.00 -18.00   0.50   12.66    --  -11.38 -38.00 -90.00  118
  5  ω    -21.00   6.00   0.50   12.66    --  -11.38 -99.00   0.00   54
  6  ω    -23.00  16.00   0.50   12.66    --  -11.38 -99.00 -60.00   78
  7  ω    -13.00  21.00   0.50   12.66    --  -11.38 -99.00-150.00   68
  8  ω    -25.00  13.00   0.50   12.66    --  -11.38 -77.00 120.00   76
  9  ω     -4.00  23.00   0.50   12.66    --  -11.38 -99.00  60.00   54
 10  ω    -63.00   3.00   0.50   12.66    --  -11.38 -38.00  90.00  132
 11  ω    -38.00  -5.00   0.50   12.66    --   11.61 -19.00 120.00   66
 12  ω    -49.00 -24.00   0.50   12.66    --   11.61 -19.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0731483000
_diffrn_orient_matrix_UB_12      -0.0033448000
_diffrn_orient_matrix_UB_13      -0.0195494000
_diffrn_orient_matrix_UB_21      0.0125820000
_diffrn_orient_matrix_UB_22      -0.0484543000
_diffrn_orient_matrix_UB_23      -0.0004687000
_diffrn_orient_matrix_UB_31      -0.0717626000
_diffrn_orient_matrix_UB_32      -0.0051128000
_diffrn_orient_matrix_UB_33      0.0171326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2307
_reflns_number_total             5471
_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 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     460
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+16.8077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1804
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 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
Co1 Co 0.4775(2) 0.18541(9) 0.78472(5) 0.0309(4) Uani 1 1 d . U . . .
Co2 Co 0.5225(2) 0.31444(9) 0.71518(5) 0.0311(4) Uani 1 1 d . U . . .
O1 O 0.2893(11) 0.2819(4) 0.8077(2) 0.047(2) Uani 1 1 d . U . . .
O2 O 0.3222(10) 0.3855(4) 0.7493(2) 0.0422(18) Uani 1 1 d . U . . .
O3 O 0.3033(10) 0.2432(4) 0.6754(2) 0.0399(18) Uani 1 1 d . U . . .
O4 O 0.2572(11) 0.1440(4) 0.7351(2) 0.0437(18) Uani 1 1 d . U . . .
O5 O -0.2830(11) 0.2189(5) 0.6923(2) 0.048(2) Uani 1 1 d . U . . .
O6 O -0.3230(10) 0.1141(4) 0.7495(2) 0.0391(18) Uani 1 1 d . U . . .
O7 O -0.3059(11) 0.2548(4) 0.8245(2) 0.047(2) Uani 1 1 d . U . . .
O8 O -0.2611(11) 0.3556(5) 0.7648(2) 0.049(2) Uani 1 1 d . U . . .
O9 O 0.7637(17) 1.1126(4) 0.5064(4) 0.108(3) Uani 1 1 d . U . . .
N1 N 0.5826(11) 0.4039(5) 0.6602(3) 0.031(2) Uani 1 1 d . U . . .
N2 N 0.9188(11) 0.4034(5) 0.3398(2) 0.0276(19) Uani 1 1 d . U . . .
N3 N 0.7491(15) 0.5306(3) 0.4997(3) 0.0278(11) Uani 1 1 d . U . . .
C1 C 0.2435(14) 0.3572(7) 0.7862(3) 0.030(2) Uani 1 1 d . U . . .
C2 C 0.0971(14) 0.4153(6) 0.8098(3) 0.035(2) Uani 1 1 d . U . . .
H2A H 0.166562 0.457388 0.832417 0.042 Uiso 1 1 calc R U . . .
H2B H 0.027929 0.452164 0.784635 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0496(13) 0.3641(6) 0.8371(3) 0.031(2) Uani 1 1 d . U . . .
H3A H 0.017580 0.315996 0.856217 0.037 Uiso 1 1 calc R U . . .
H3B H -0.103969 0.406311 0.859997 0.037 Uiso 1 1 calc R U . . .
C4 C -0.2132(15) 0.3214(7) 0.8065(4) 0.033(2) Uani 1 1 d . U . . .
C5 C 0.2198(14) 0.1769(7) 0.6941(4) 0.030(2) Uani 1 1 d . U . . .
C6 C 0.0532(15) 0.1332(6) 0.6624(3) 0.037(2) Uani 1 1 d . U . . .
H6A H 0.107974 0.090394 0.639935 0.044 Uiso 1 1 calc R U . . .
H6B H -0.012874 0.181152 0.642952 0.044 Uiso 1 1 calc R U . . .
C7 C -0.0983(14) 0.0818(6) 0.6906(3) 0.030(2) Uani 1 1 d . U . . .
H7A H -0.166068 0.038077 0.668637 0.037 Uiso 1 1 calc R U . . .
H7B H -0.031102 0.047152 0.716984 0.037 Uiso 1 1 calc R U . . .
C8 C -0.2475(14) 0.1444(6) 0.7120(4) 0.030(2) Uani 1 1 d . U . . .
C9 C 0.5867(14) 0.4950(6) 0.6650(3) 0.030(2) Uani 1 1 d . U . . .
H9 H 0.564918 0.519751 0.695448 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6218(13) 0.5553(6) 0.6273(3) 0.027(2) Uani 1 1 d . U . . .
H10 H 0.621169 0.618590 0.632308 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6575(14) 0.5192(6) 0.5821(3) 0.027(2) Uani 1 1 d . U . . .
C12 C 0.6522(15) 0.4239(6) 0.5769(3) 0.033(2) Uani 1 1 d . U . . .
H12 H 0.672213 0.397146 0.546858 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6174(15) 0.3698(6) 0.6163(3) 0.036(3) Uani 1 1 d . U . . .
H13 H 0.617987 0.306228 0.612270 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7021(13) 0.5782(6) 0.5396(3) 0.027(2) Uani 1 1 d . U . . .
C15 C 0.6945(14) 0.6731(6) 0.5399(3) 0.032(2) Uani 1 1 d . U . . .
H15 H 0.653346 0.703669 0.567137 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7472(19) 0.7227(4) 0.5002(4) 0.0330(14) Uani 1 1 d . U . . .
C17 C 0.8042(14) 0.6734(6) 0.4593(3) 0.033(2) Uani 1 1 d . U . . .
H17 H 0.843676 0.704043 0.431886 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8000(14) 0.5770(6) 0.4610(3) 0.027(2) Uani 1 1 d . U . . .
C19 C 0.8457(14) 0.5194(6) 0.4184(3) 0.025(2) Uani 1 1 d . U . . .
C20 C 0.8470(14) 0.4236(6) 0.4231(3) 0.031(2) Uani 1 1 d . U . . .
H20 H 0.822788 0.396737 0.452945 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8836(13) 0.3691(6) 0.3840(3) 0.030(2) Uani 1 1 d . U . . .
H21 H 0.884178 0.305604 0.388204 0.036 Uiso 1 1 calc R U . . .
C22 C 0.9157(15) 0.4955(6) 0.3344(3) 0.032(3) Uani 1 1 d . U . . .
H22 H 0.940536 0.520407 0.304188 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8778(15) 0.5538(6) 0.3715(3) 0.032(3) Uani 1 1 d . U . . .
H23 H 0.873017 0.616882 0.365880 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7445(18) 0.8255(4) 0.5010(4) 0.0346(15) Uani 1 1 d . U . . .
C25 C 0.6992(18) 0.8771(7) 0.4573(4) 0.054(3) Uani 1 1 d . U . . .
H25 H 0.664140 0.846411 0.428210 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7068(18) 0.9717(7) 0.4578(4) 0.056(3) Uani 1 1 d . U . . .
H26 H 0.682020 1.004974 0.428991 0.068 Uiso 1 1 calc R U . . .
C27 C 0.753(2) 1.0172(5) 0.5024(5) 0.058(2) Uani 1 1 d . U . . .
C28 C 0.7943(19) 0.9686(7) 0.5433(4) 0.057(3) Uani 1 1 d . U . . .
H28 H 0.828176 0.999317 0.572534 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7876(15) 0.8718(6) 0.5430(3) 0.039(2) Uani 1 1 d . U . . .
H29 H 0.813256 0.839433 0.572092 0.047 Uiso 1 1 calc R U . . .
C30 C 0.741(2) 1.1656(9) 0.4714(6) 0.124(6) Uani 1 1 d . U . . .
H30A H 0.838638 1.153578 0.448771 0.186 Uiso 1 1 calc R U . . .
H30B H 0.753577 1.227941 0.482830 0.186 Uiso 1 1 calc R U . . .
H30C H 0.614309 1.156703 0.455173 0.186 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co2 2.7047(12) . ?
Co1 O1 2.039(7) . ?
Co1 O4 2.050(7) . ?
Co1 O6 2.020(6) 1_655 ?
Co1 O7 2.048(7) 1_655 ?
Co1 N2 2.046(7) 4_566 ?
Co2 O2 2.007(7) . ?
Co2 O3 2.073(7) . ?
Co2 O5 2.058(7) 1_655 ?
Co2 O8 2.031(7) 1_655 ?
Co2 N1 2.053(7) . ?
O1 C1 1.271(10) . ?
O2 C1 1.249(10) . ?
O3 C5 1.250(10) . ?
O4 C5 1.230(10) . ?
O5 C8 1.225(10) . ?
O6 C8 1.262(10) . ?
O7 C4 1.277(11) . ?
O8 C4 1.267(10) . ?
O9 C27 1.391(10) . ?
O9 C30 1.230(14) . ?
N1 C9 1.330(10) . ?
N1 C13 1.337(10) . ?
N2 C21 1.348(10) . ?
N2 C22 1.346(10) . ?
N3 C14 1.351(10) . ?
N3 C18 1.325(10) . ?
C1 C2 1.498(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.497(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.489(13) . ?
C5 C6 1.526(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.535(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(11) . ?
C11 C12 1.390(11) . ?
C11 C14 1.495(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(12) . ?
C16 C17 1.408(12) . ?
C16 C24 1.494(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(11) . ?
C18 C19 1.487(11) . ?
C19 C20 1.398(11) . ?
C19 C23 1.409(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.361(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.426(13) . ?
C24 C29 1.345(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.404(16) . ?
C27 C28 1.338(15) . ?
C28 H28 0.9300 . ?
C28 C29 1.407(12) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 Co2 81.29(18) . . ?
O1 Co1 O4 87.1(3) . . ?
O1 Co1 O7 87.3(3) . 1_655 ?
O1 Co1 N2 92.4(3) . 4_566 ?
O4 Co1 Co2 81.65(18) . . ?
O6 Co1 Co2 84.42(17) 1_655 . ?
O6 Co1 O1 165.7(3) 1_655 . ?
O6 Co1 O4 91.7(3) 1_655 . ?
O6 Co1 O7 90.7(3) 1_655 1_655 ?
O6 Co1 N2 101.9(3) 1_655 4_566 ?
O7 Co1 Co2 85.22(18) 1_655 . ?
O7 Co1 O4 166.4(3) 1_655 . ?
N2 Co1 Co2 173.7(2) 4_566 . ?
N2 Co1 O4 97.2(3) 4_566 . ?
N2 Co1 O7 95.4(3) 4_566 1_655 ?
O2 Co2 Co1 84.93(17) . . ?
O2 Co2 O3 90.2(3) . . ?
O2 Co2 O5 166.7(3) . 1_655 ?
O2 Co2 O8 91.9(3) . 1_655 ?
O2 Co2 N1 101.4(3) . . ?
O3 Co2 Co1 84.69(17) . . ?
O5 Co2 Co1 81.76(18) 1_655 . ?
O5 Co2 O3 88.2(3) 1_655 . ?
O8 Co2 Co1 81.36(19) 1_655 . ?
O8 Co2 O3 165.7(3) 1_655 . ?
O8 Co2 O5 86.5(3) 1_655 1_655 ?
O8 Co2 N1 97.3(3) 1_655 . ?
N1 Co2 Co1 173.6(2) . . ?
N1 Co2 O3 96.2(3) . . ?
N1 Co2 O5 91.9(3) . 1_655 ?
C1 O1 Co1 126.2(6) . . ?
C1 O2 Co2 124.0(6) . . ?
C5 O3 Co2 120.5(6) . . ?
C5 O4 Co1 125.8(7) . . ?
C8 O5 Co2 125.1(7) . 1_455 ?
C8 O6 Co1 123.0(6) . 1_455 ?
C4 O7 Co1 122.2(7) . 1_455 ?
C4 O8 Co2 128.1(7) . 1_455 ?
C30 O9 C27 124.1(14) . . ?
C9 N1 Co2 124.1(6) . . ?
C9 N1 C13 117.0(8) . . ?
C13 N1 Co2 118.9(6) . . ?
C21 N2 Co1 119.1(6) . 4_665 ?
C22 N2 Co1 123.4(6) . 4_665 ?
C22 N2 C21 117.5(8) . . ?
C18 N3 C14 118.6(5) . . ?
O1 C1 C2 115.9(8) . . ?
O2 C1 O1 123.4(9) . . ?
O2 C1 C2 120.5(9) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 115.8(8) . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 C2 115.9(8) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
O7 C4 C3 118.5(9) . . ?
O8 C4 O7 122.6(10) . . ?
O8 C4 C3 118.7(9) . . ?
O3 C5 C6 115.9(9) . . ?
O4 C5 O3 127.0(10) . . ?
O4 C5 C6 117.1(9) . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C5 C6 C7 115.3(7) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.9(8) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
O5 C8 O6 125.7(9) . . ?
O5 C8 C7 118.5(9) . . ?
O6 C8 C7 115.8(8) . . ?
N1 C9 H9 118.1 . . ?
N1 C9 C10 123.9(9) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.5(9) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 C12 117.6(9) . . ?
C10 C11 C14 122.5(8) . . ?
C12 C11 C14 119.9(8) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(9) . . ?
C13 C12 H12 120.1 . . ?
N1 C13 C12 123.2(9) . . ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N3 C14 C11 114.1(8) . . ?
N3 C14 C15 121.8(8) . . ?
C15 C14 C11 124.0(8) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(8) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 117.8(6) . . ?
C15 C16 C24 120.6(10) . . ?
C17 C16 C24 121.7(9) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.3(8) . . ?
C18 C17 H17 120.8 . . ?
N3 C18 C17 122.8(8) . . ?
N3 C18 C19 115.1(8) . . ?
C17 C18 C19 122.1(8) . . ?
C20 C19 C18 119.2(8) . . ?
C20 C19 C23 115.9(8) . . ?
C23 C19 C18 124.8(9) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(9) . . ?
C21 C20 H20 119.9 . . ?
N2 C21 C20 123.0(9) . . ?
N2 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
N2 C22 H22 118.7 . . ?
N2 C22 C23 122.6(9) . . ?
C23 C22 H22 118.7 . . ?
C19 C23 H23 119.7 . . ?
C22 C23 C19 120.7(9) . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C16 121.0(11) . . ?
C29 C24 C16 120.7(11) . . ?
C29 C24 C25 118.3(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(10) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(10) . . ?
C27 C26 H26 120.5 . . ?
O9 C27 C26 123.0(12) . . ?
C28 C27 O9 117.0(13) . . ?
C28 C27 C26 120.0(7) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(11) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 120.6(9) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -6.1(15) . . . . ?
Co1 O1 C1 C2 178.4(6) . . . . ?
Co1 O4 C5 O3 -2.5(15) . . . . ?
Co1 O4 C5 C6 177.9(6) . . . . ?
Co1 O6 C8 O5 0.1(15) 1_455 . . . ?
Co1 O6 C8 C7 179.4(6) 1_455 . . . ?
Co1 O7 C4 O8 7.4(14) 1_455 . . . ?
Co1 O7 C4 C3 -176.2(6) 1_455 . . . ?
Co1 N2 C21 C20 178.7(7) 4_665 . . . ?
Co1 N2 C22 C23 -179.5(8) 4_665 . . . ?
Co2 O2 C1 O1 3.8(15) . . . . ?
Co2 O2 C1 C2 179.1(7) . . . . ?
Co2 O3 C5 O4 -3.0(14) . . . . ?
Co2 O3 C5 C6 176.7(6) . . . . ?
Co2 O5 C8 O6 -0.4(16) 1_455 . . . ?
Co2 O5 C8 C7 -179.6(6) 1_455 . . . ?
Co2 O8 C4 O7 -2.9(15) 1_455 . . . ?
Co2 O8 C4 C3 -179.3(6) 1_455 . . . ?
Co2 N1 C9 C10 -178.0(7) . . . . ?
Co2 N1 C13 C12 177.7(8) . . . . ?
O1 C1 C2 C3 -30.9(13) . . . . ?
O2 C1 C2 C3 153.5(9) . . . . ?
O3 C5 C6 C7 -156.1(9) . . . . ?
O4 C5 C6 C7 23.6(13) . . . . ?
O9 C27 C28 C29 -179.8(11) . . . . ?
N1 C9 C10 C11 -1.0(15) . . . . ?
N2 C22 C23 C19 2.1(16) . . . . ?
N3 C14 C15 C16 -4.2(17) . . . . ?
N3 C18 C19 C20 -4.8(14) . . . . ?
N3 C18 C19 C23 171.2(10) . . . . ?
C1 C2 C3 C4 -78.4(11) . . . . ?
C2 C3 C4 O7 158.2(9) . . . . ?
C2 C3 C4 O8 -25.3(12) . . . . ?
C5 C6 C7 C8 80.2(11) . . . . ?
C6 C7 C8 O5 25.9(13) . . . . ?
C6 C7 C8 O6 -153.4(8) . . . . ?
C9 N1 C13 C12 -1.4(15) . . . . ?
C9 C10 C11 C12 1.3(14) . . . . ?
C9 C10 C11 C14 -178.3(9) . . . . ?
C10 C11 C12 C13 -1.6(15) . . . . ?
C10 C11 C14 N3 174.7(10) . . . . ?
C10 C11 C14 C15 -6.1(16) . . . . ?
C11 C12 C13 N1 1.7(16) . . . . ?
C11 C14 C15 C16 176.7(10) . . . . ?
C12 C11 C14 N3 -4.9(14) . . . . ?
C12 C11 C14 C15 174.3(10) . . . . ?
C13 N1 C9 C10 1.0(14) . . . . ?
C14 N3 C18 C17 -1.0(18) . . . . ?
C14 N3 C18 C19 -178.9(8) . . . . ?
C14 C11 C12 C13 178.0(10) . . . . ?
C14 C15 C16 C17 1.4(19) . . . . ?
C14 C15 C16 C24 -178.2(10) . . . . ?
C15 C16 C17 C18 1.3(18) . . . . ?
C15 C16 C24 C25 -147.5(12) . . . . ?
C15 C16 C24 C29 33.5(18) . . . . ?
C16 C17 C18 N3 -1.6(17) . . . . ?
C16 C17 C18 C19 176.1(10) . . . . ?
C16 C24 C25 C26 -176.6(11) . . . . ?
C16 C24 C29 C28 176.9(11) . . . . ?
C17 C16 C24 C25 32.9(19) . . . . ?
C17 C16 C24 C29 -146.1(12) . . . . ?
C17 C18 C19 C20 177.3(9) . . . . ?
C17 C18 C19 C23 -6.7(16) . . . . ?
C18 N3 C14 C11 -176.9(8) . . . . ?
C18 N3 C14 C15 3.9(18) . . . . ?
C18 C19 C20 C21 178.3(9) . . . . ?
C18 C19 C23 C22 -178.9(10) . . . . ?
C19 C20 C21 N2 -0.3(15) . . . . ?
C20 C19 C23 C22 -2.8(15) . . . . ?
C21 N2 C22 C23 -0.4(15) . . . . ?
C22 N2 C21 C20 -0.5(14) . . . . ?
C23 C19 C20 C21 1.9(14) . . . . ?
C24 C16 C17 C18 -179.0(10) . . . . ?
C24 C25 C26 C27 -2.4(19) . . . . ?
C25 C24 C29 C28 -2.2(19) . . . . ?
C25 C26 C27 O9 180.0(12) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 C24 1.9(19) . . . . ?
C29 C24 C25 C26 2(2) . . . . ?
C30 O9 C27 C26 -3(2) . . . . ?
C30 O9 C27 C28 175.3(15) . . . . ?

_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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.823
