# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_564_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2531367'
loop_
_audit_author_name
_audit_author_address
'Xin Guo'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-02-14 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-07-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H46 Co2 N8 O6), 4(Cl), 1.341(H2 O)'
_chemical_formula_sum            'C64 H94.68 Cl4 Co4 N16 O13.34'
_chemical_formula_weight         1679.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.7447(7)
_cell_length_b                   21.4945(8)
_cell_length_c                   20.7934(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.820(4)
_cell_angle_gamma                90
_cell_volume                     8169.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16392
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.0600
_cell_measurement_theta_min      3.6770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3494
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41533
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.818
_diffrn_reflns_theta_min         3.567
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8686
_reflns_number_total             10471
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-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         1.320
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         10471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.042
_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)+(0.0540P)²+30.7521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(Cl4)=0.5*(1-FVAR(2))
 Sof(Cl5)=0.5*FVAR(2)
 Sof(O7)=Sof(H7A)=Sof(H7B)=FVAR(2)
 Fixed Sof: Cl2(0.5) Cl3(0.5) O8(0.4) H8C(0.4) H8D(0.4)
3.a Riding coordinates:
 C1(H1A,H1B,H1C), O8(H8C,H8D)
3.b Free rotating group:
 O7(H7A,H7B)
3.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C15(H15A,H15B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B),
  C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C19(H19), C21(H21)
3.e X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), N6(H6A,H6B), N8(H8A,H8B)
3.f Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.50289(2) 0.28200(2) 0.17698(2) 0.01693(9) Uani 1 1 d . . . . .
O1 O 0.42662(10) 0.28338(9) 0.23232(9) 0.0215(4) Uani 1 1 d . . . . .
O2 O 0.48266(9) 0.18366(8) 0.16331(9) 0.0193(4) Uani 1 1 d . . . . .
O3 O 0.52173(12) 0.37774(9) 0.16685(10) 0.0306(5) Uani 1 1 d . . . . .
N1 N 0.41671(13) 0.30805(11) 0.09440(11) 0.0225(5) Uani 1 1 d . . . . .
N2 N 0.58914(11) 0.25544(10) 0.13120(10) 0.0190(4) Uani 1 1 d . . . . .
N3 N 0.53311(12) 0.09272(10) 0.14145(11) 0.0204(4) Uani 1 1 d . . . . .
H3A H 0.496629 0.070819 0.149971 0.025 Uiso 1 1 calc R U . . .
H3B H 0.569752 0.073812 0.129493 0.025 Uiso 1 1 calc R U . . .
N4 N 0.4631(3) 0.46720(17) 0.1332(3) 0.108(2) Uani 1 1 d . . . . .
H4A H 0.502286 0.489488 0.149554 0.129 Uiso 1 1 calc R U . . .
H4B H 0.422337 0.485693 0.113088 0.129 Uiso 1 1 calc R U . . .
C1 C 0.12168(17) 0.2308(2) 0.16068(19) 0.0530(11) Uani 1 1 d . . . . .
H1A H 0.098746 0.261358 0.127529 0.080 Uiso 1 1 d R U . . .
H1B H 0.101056 0.234808 0.199859 0.080 Uiso 1 1 d R U . . .
H1C H 0.112336 0.188758 0.142459 0.080 Uiso 1 1 d R U . . .
C2 C 0.20317(15) 0.24220(16) 0.17946(16) 0.0320(7) Uani 1 1 d . . . . .
C3 C 0.23908(15) 0.25136(15) 0.24491(15) 0.0283(6) Uani 1 1 d . . . . .
H3 H 0.212344 0.246669 0.278438 0.034 Uiso 1 1 calc R U . . .
C4 C 0.31267(14) 0.26712(12) 0.26286(13) 0.0211(5) Uani 1 1 d . . . . .
C5 C 0.34218(14) 0.28704(13) 0.33350(13) 0.0225(5) Uani 1 1 d . . . . .
H5A H 0.351342 0.332420 0.333970 0.027 Uiso 1 1 calc R U . . .
H5B H 0.303855 0.279577 0.358581 0.027 Uiso 1 1 calc R U . . .
C6 C 0.35498(14) 0.27036(12) 0.21456(13) 0.0193(5) Uani 1 1 d . . . . .
C7 C 0.31891(14) 0.26128(12) 0.14798(13) 0.0202(5) Uani 1 1 d . . . . .
C8 C 0.24423(15) 0.24797(14) 0.13251(14) 0.0260(6) Uani 1 1 d . . . . .
H8 H 0.220604 0.242626 0.087471 0.031 Uiso 1 1 calc R U . . .
C9 C 0.35529(14) 0.26386(13) 0.08977(13) 0.0224(5) Uani 1 1 d . . . . .
H9A H 0.373473 0.221655 0.082992 0.027 Uiso 1 1 calc R U . . .
H9B H 0.317434 0.274439 0.049947 0.027 Uiso 1 1 calc R U . . .
C10 C 0.43939(16) 0.30979(15) 0.02986(13) 0.0285(6) Uani 1 1 d . . . . .
H10A H 0.458723 0.351783 0.024048 0.034 Uiso 1 1 calc R U . . .
H10B H 0.395436 0.303403 -0.005967 0.034 Uiso 1 1 calc R U . . .
C11 C 0.49662(15) 0.26207(14) 0.02221(13) 0.0250(6) Uani 1 1 d . . . . .
H11A H 0.497531 0.258608 -0.025073 0.030 Uiso 1 1 calc R U . . .
H11B H 0.482233 0.221019 0.036841 0.030 Uiso 1 1 calc R U . . .
C12 C 0.57353(15) 0.27782(13) 0.06133(13) 0.0236(5) Uani 1 1 d . . . . .
H12A H 0.609669 0.259152 0.038801 0.028 Uiso 1 1 calc R U . . .
H12B H 0.580095 0.323521 0.061288 0.028 Uiso 1 1 calc R U . . .
C13 C 0.59916(14) 0.18730(12) 0.13338(13) 0.0209(5) Uani 1 1 d . . . . .
H13A H 0.642480 0.176666 0.168437 0.025 Uiso 1 1 calc R U . . .
H13B H 0.608485 0.172877 0.090780 0.025 Uiso 1 1 calc R U . . .
C14 C 0.53288(13) 0.15394(12) 0.14660(12) 0.0170(5) Uani 1 1 d . . . . .
C15 C 0.39581(17) 0.37136(14) 0.11069(15) 0.0309(6) Uani 1 1 d . . . . .
H15A H 0.364778 0.369359 0.143453 0.037 Uiso 1 1 calc R U . . .
H15B H 0.367762 0.392300 0.070573 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4653(2) 0.40717(15) 0.13873(19) 0.0405(8) Uani 1 1 d . . . . .
Co2 Co 0.07324(2) 0.43176(2) 0.29990(2) 0.01665(9) Uani 1 1 d . . . . .
O4 O -0.03590(10) 0.44007(8) 0.30031(8) 0.0172(3) Uani 1 1 d . . . . .
O5 O 0.08754(9) 0.52990(8) 0.32058(9) 0.0179(3) Uani 1 1 d . . . . .
O6 O -0.07856(13) 0.33496(10) 0.21156(10) 0.0329(5) Uani 1 1 d . . . . .
N5 N 0.18177(12) 0.45020(11) 0.28622(11) 0.0230(5) Uani 1 1 d . . . . .
N6 N 0.14844(13) 0.61527(11) 0.29902(12) 0.0250(5) Uani 1 1 d . . . . .
H6A H 0.121314 0.639847 0.317619 0.030 Uiso 1 1 calc R U . . .
H6B H 0.183355 0.631096 0.281889 0.030 Uiso 1 1 calc R U . . .
N7 N -0.09447(13) 0.40252(11) 0.09874(11) 0.0228(5) Uani 1 1 d . . . . .
N8 N -0.07301(19) 0.24223(13) 0.16233(16) 0.0431(7) Uani 1 1 d . . . . .
H8A H -0.070821 0.221919 0.199468 0.052 Uiso 1 1 calc R U . . .
H8B H -0.072293 0.221664 0.125884 0.052 Uiso 1 1 calc R U . . .
C17 C 0.18718(17) 0.39291(15) -0.00510(14) 0.0293(6) Uani 1 1 d . . . . .
H17A H 0.224649 0.425190 -0.002403 0.044 Uiso 1 1 calc R U . . .
H17B H 0.152694 0.395375 -0.047992 0.044 Uiso 1 1 calc R U . . .
H17C H 0.210546 0.351873 -0.000153 0.044 Uiso 1 1 calc R U . . .
C18 C 0.14657(16) 0.40260(12) 0.04926(13) 0.0222(5) Uani 1 1 d . . . . .
C19 C 0.18278(16) 0.40163(13) 0.11542(13) 0.0236(5) Uani 1 1 d . . . . .
H19 H 0.233922 0.393769 0.125957 0.028 Uiso 1 1 calc R U . . .
C20 C 0.14750(15) 0.41166(12) 0.16698(13) 0.0222(5) Uani 1 1 d . . . . .
C21 C 0.07150(15) 0.41335(12) 0.03591(13) 0.0218(5) Uani 1 1 d . . . . .
H21 H 0.044799 0.412406 -0.008614 0.026 Uiso 1 1 calc R U . . .
C22 C 0.03391(14) 0.42548(11) 0.08563(12) 0.0185(5) Uani 1 1 d . . . . .
C23 C -0.04639(14) 0.44005(13) 0.06503(12) 0.0210(5) Uani 1 1 d . . . . .
H23A H -0.053547 0.484654 0.073666 0.025 Uiso 1 1 calc R U . . .
H23B H -0.062383 0.433383 0.016864 0.025 Uiso 1 1 calc R U . . .
C24 C -0.07936(19) 0.33538(14) 0.09594(14) 0.0321(7) Uani 1 1 d . . . . .
H24A H -0.031750 0.329411 0.083618 0.039 Uiso 1 1 calc R U . . .
H24B H -0.117684 0.315835 0.061368 0.039 Uiso 1 1 calc R U . . .
C25 C -0.07736(18) 0.30355(14) 0.16130(15) 0.0318(7) Uani 1 1 d . . . . .
C26 C 0.19501(17) 0.40458(15) 0.23573(13) 0.0301(7) Uani 1 1 d . . . . .
H26A H 0.187797 0.362131 0.251651 0.036 Uiso 1 1 calc R U . . .
H26B H 0.246845 0.408012 0.232742 0.036 Uiso 1 1 calc R U . . .
C27 C 0.18276(14) 0.51432(14) 0.26222(13) 0.0222(5) Uani 1 1 d . . . . .
H27A H 0.162912 0.515589 0.213974 0.027 Uiso 1 1 calc R U . . .
H27B H 0.233641 0.530066 0.271348 0.027 Uiso 1 1 calc R U . . .
C28 C 0.13672(13) 0.55458(12) 0.29680(12) 0.0184(5) Uani 1 1 d . . . . .
C29 C 0.24096(15) 0.44362(16) 0.34733(13) 0.0299(6) Uani 1 1 d . . . . .
H29A H 0.247604 0.484273 0.370270 0.036 Uiso 1 1 calc R U . . .
H29B H 0.287275 0.433649 0.334158 0.036 Uiso 1 1 calc R U . . .
C30 C 0.22764(16) 0.39440(17) 0.39585(14) 0.0328(7) Uani 1 1 d . . . . .
H30A H 0.274502 0.384623 0.426858 0.039 Uiso 1 1 calc R U . . .
H30B H 0.209841 0.355882 0.371386 0.039 Uiso 1 1 calc R U . . .
C31 C 0.17184(16) 0.41527(16) 0.43516(13) 0.0308(7) Uani 1 1 d . . . . .
H31A H 0.182517 0.393754 0.478329 0.037 Uiso 1 1 calc R U . . .
H31B H 0.177666 0.460501 0.443711 0.037 Uiso 1 1 calc R U . . .
C32 C -0.07159(14) 0.42546(11) 0.34731(12) 0.0177(5) Uani 1 1 d . . . . .
Cl1 Cl -0.250000 0.250000 0.000000 0.1245(13) Uani 1 2 d S . P . .
Cl2 Cl -0.0491(2) 0.12932(17) 0.07976(16) 0.1018(12) Uani 0.5 1 d . . P A 1
Cl3 Cl 0.15847(11) 0.55325(9) 0.09723(10) 0.0494(4) Uani 0.5 1 d . . P . .
Cl4 Cl 0.6203(3) 0.5568(2) 0.2130(7) 0.063(3) Uani 0.202(6) 1 d . . P B 2
Cl5 Cl 0.5955(2) 0.56321(12) 0.17252(19) 0.0332(11) Uani 0.298(6) 1 d . . P B 1
O7 O -0.1367(4) 0.1479(5) 0.0596(4) 0.041(3) Uani 0.270(9) 1 d G . P C 2
H7A H -0.167416 0.176977 0.042522 0.061 Uiso 0.270(9) 1 d G U P C 2
H7B H -0.130008 0.153301 0.101944 0.061 Uiso 0.270(9) 1 d G U P C 2
O8 O 0.6122(5) 0.5609(3) 0.1103(3) 0.061(2) Uani 0.4 1 d . . P D 3
H8C H 0.611257 0.544380 0.148290 0.092 Uiso 0.4 1 d R U P D 3
H8D H 0.566527 0.562180 0.089400 0.092 Uiso 0.4 1 d R U P D 3


_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 O1 2.0247(19) . ?
Co1 O1 2.0488(17) 2_655 ?
Co1 O2 2.1553(18) . ?
Co1 O3 2.106(2) . ?
Co1 N1 2.154(2) . ?
Co1 N2 2.128(2) . ?
O1 C6 1.341(3) . ?
O2 C14 1.249(3) . ?
O3 C16 1.259(4) . ?
N1 C9 1.479(4) . ?
N1 C10 1.496(4) . ?
N1 C15 1.476(4) . ?
N2 C5 1.496(3) 2_655 ?
N2 C12 1.496(3) . ?
N2 C13 1.476(3) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C14 1.320(3) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C16 1.295(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9801 . ?
C1 C2 1.510(4) . ?
C2 C3 1.392(4) . ?
C2 C8 1.376(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 C5 1.512(4) . ?
C4 C6 1.413(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.413(3) . ?
C7 C8 1.395(4) . ?
C7 C9 1.516(4) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.518(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.528(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.514(5) . ?
Co2 O4 2.0534(17) 2 ?
Co2 O4 2.0554(18) . ?
Co2 O5 2.1578(18) . ?
Co2 O6 2.099(2) 2 ?
Co2 N5 2.152(2) . ?
Co2 N7 2.150(2) 2 ?
O4 C32 1.339(3) . ?
O5 C28 1.256(3) . ?
O6 C25 1.249(4) . ?
N5 C26 1.497(4) . ?
N5 C27 1.467(4) . ?
N5 C29 1.497(3) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C28 1.322(4) . ?
N7 C23 1.495(3) . ?
N7 C24 1.474(4) . ?
N7 C31 1.490(4) 2 ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C25 1.321(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.511(4) . ?
C18 C19 1.393(4) . ?
C18 C21 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(4) . ?
C20 C26 1.515(4) . ?
C20 C32 1.419(4) 2 ?
C21 H21 0.9500 . ?
C21 C22 1.399(4) . ?
C22 C23 1.504(4) . ?
C22 C32 1.416(3) 2 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.515(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.512(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.520(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.531(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O7 H7A 0.8699 . ?
O7 H7B 0.8698 . ?
O8 H8C 0.8701 . ?
O8 H8D 0.8701 . ?

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 O1 82.48(8) . 2_655 ?
O1 Co1 O2 87.91(7) . . ?
O1 Co1 O2 101.20(7) 2_655 . ?
O1 Co1 O3 101.41(9) . . ?
O1 Co1 O3 89.41(8) 2_655 . ?
O1 Co1 N1 161.15(9) 2_655 . ?
O1 Co1 N1 87.14(8) . . ?
O1 Co1 N2 90.96(8) 2_655 . ?
O1 Co1 N2 163.85(8) . . ?
O3 Co1 O2 166.78(8) . . ?
O3 Co1 N1 77.24(8) . . ?
O3 Co1 N2 93.24(9) . . ?
N1 Co1 O2 94.06(8) . . ?
N2 Co1 O2 78.86(8) . . ?
N2 Co1 N1 102.88(9) . . ?
Co1 O1 Co1 97.50(8) . 2_655 ?
C6 O1 Co1 129.11(16) . . ?
C6 O1 Co1 130.72(17) . 2_655 ?
C14 O2 Co1 114.64(16) . . ?
C16 O3 Co1 113.3(2) . . ?
C9 N1 Co1 108.68(16) . . ?
C9 N1 C10 109.3(2) . . ?
C10 N1 Co1 114.18(17) . . ?
C15 N1 Co1 104.30(16) . . ?
C15 N1 C9 111.4(2) . . ?
C15 N1 C10 109.0(2) . . ?
C5 N2 Co1 108.37(17) 2_655 . ?
C5 N2 C12 106.98(19) 2_655 . ?
C12 N2 Co1 110.11(16) . . ?
C13 N2 Co1 110.88(15) . . ?
C13 N2 C5 110.2(2) . 2_655 ?
C13 N2 C12 110.2(2) . . ?
H3A N3 H3B 120.0 . . ?
C14 N3 H3A 120.0 . . ?
C14 N3 H3B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C16 N4 H4A 120.0 . . ?
C16 N4 H4B 120.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.2(3) . . ?
C8 C2 C1 121.6(3) . . ?
C8 C2 C3 117.1(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C6 120.1(2) . . ?
C6 C4 C5 122.3(2) . . ?
N2 C5 C4 115.9(2) 2_655 . ?
N2 C5 H5A 108.3 2_655 . ?
N2 C5 H5B 108.3 2_655 . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
O1 C6 C4 120.0(2) . . ?
O1 C6 C7 122.1(2) . . ?
C4 C6 C7 117.9(2) . . ?
C6 C7 C9 125.1(2) . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 C9 115.4(2) . . ?
C2 C8 C7 123.1(3) . . ?
C2 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
N1 C9 C7 116.9(2) . . ?
N1 C9 H9A 108.1 . . ?
N1 C9 H9B 108.1 . . ?
C7 C9 H9A 108.1 . . ?
C7 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
N1 C10 H10A 108.5 . . ?
N1 C10 H10B 108.5 . . ?
N1 C10 C11 115.2(2) . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C10 C11 C12 113.6(2) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
N2 C12 C11 113.8(2) . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N2 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
N2 C13 C14 111.8(2) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
O2 C14 N3 123.3(2) . . ?
O2 C14 C13 120.6(2) . . ?
N3 C14 C13 116.1(2) . . ?
N1 C15 H15A 110.1 . . ?
N1 C15 H15B 110.1 . . ?
N1 C15 C16 107.9(2) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
O3 C16 N4 123.3(3) . . ?
O3 C16 C15 119.0(3) . . ?
N4 C16 C15 117.6(3) . . ?
O4 Co2 O4 83.17(7) 2 . ?
O4 Co2 O5 89.65(7) . . ?
O4 Co2 O5 96.68(7) 2 . ?
O4 Co2 O6 89.15(8) 2 2 ?
O4 Co2 O6 99.15(8) . 2 ?
O4 Co2 N5 162.79(8) . . ?
O4 Co2 N5 88.24(8) 2 . ?
O4 Co2 N7 89.39(8) . 2 ?
O4 Co2 N7 165.33(9) 2 2 ?
O6 Co2 O5 169.98(8) 2 . ?
O6 Co2 N5 95.59(9) 2 . ?
O6 Co2 N7 79.54(8) 2 2 ?
N5 Co2 O5 76.53(8) . . ?
N7 Co2 O5 95.90(8) 2 . ?
N7 Co2 N5 102.04(9) 2 . ?
Co2 O4 Co2 95.96(7) 2 . ?
C32 O4 Co2 127.40(16) . 2 ?
C32 O4 Co2 129.93(16) . . ?
C28 O5 Co2 113.83(16) . . ?
C25 O6 Co2 115.52(19) . 2 ?
C26 N5 Co2 106.30(19) . . ?
C27 N5 Co2 107.55(15) . . ?
C27 N5 C26 111.1(2) . . ?
C27 N5 C29 108.3(2) . . ?
C29 N5 Co2 114.51(17) . . ?
C29 N5 C26 109.1(2) . . ?
H6A N6 H6B 120.0 . . ?
C28 N6 H6A 120.0 . . ?
C28 N6 H6B 120.0 . . ?
C23 N7 Co2 107.59(15) . 2 ?
C24 N7 Co2 109.24(17) . 2 ?
C24 N7 C23 111.6(2) . . ?
C24 N7 C31 109.7(2) . 2 ?
C31 N7 Co2 111.03(17) 2 2 ?
C31 N7 C23 107.7(2) 2 . ?
H8A N8 H8B 120.0 . . ?
C25 N8 H8A 120.0 . . ?
C25 N8 H8B 120.0 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C19 C18 C17 121.4(3) . . ?
C21 C18 C17 121.9(2) . . ?
C21 C18 C19 116.7(2) . . ?
C18 C19 H19 118.4 . . ?
C18 C19 C20 123.1(3) . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C26 115.5(2) . . ?
C19 C20 C32 119.7(2) . 2 ?
C32 C20 C26 124.8(2) 2 . ?
C18 C21 H21 118.8 . . ?
C18 C21 C22 122.4(2) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 117.7(2) . . ?
C21 C22 C32 120.3(2) . 2 ?
C32 C22 C23 122.0(2) 2 . ?
N7 C23 C22 115.1(2) . . ?
N7 C23 H23A 108.5 . . ?
N7 C23 H23B 108.5 . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N7 C24 H24A 109.2 . . ?
N7 C24 H24B 109.2 . . ?
N7 C24 C25 111.9(2) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
O6 C25 N8 122.6(3) . . ?
O6 C25 C24 120.4(3) . . ?
N8 C25 C24 117.0(3) . . ?
N5 C26 C20 116.2(2) . . ?
N5 C26 H26A 108.2 . . ?
N5 C26 H26B 108.2 . . ?
C20 C26 H26A 108.2 . . ?
C20 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
N5 C27 H27A 109.9 . . ?
N5 C27 H27B 109.9 . . ?
N5 C27 C28 108.9(2) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
O5 C28 N6 122.3(2) . . ?
O5 C28 C27 119.4(2) . . ?
N6 C28 C27 118.3(2) . . ?
N5 C29 H29A 108.4 . . ?
N5 C29 H29B 108.4 . . ?
N5 C29 C30 115.4(3) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C29 C30 C31 112.5(3) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
N7 C31 C30 113.7(2) 2 . ?
N7 C31 H31A 108.8 2 . ?
N7 C31 H31B 108.8 2 . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
O4 C32 C20 122.5(2) . 2 ?
O4 C32 C22 119.9(2) . 2 ?
C22 C32 C20 117.7(2) 2 2 ?
H7A O7 H7B 104.5 . . ?
H8C O8 H8D 104.5 . . ?

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 C6 C4 172.62(18) . . . . ?
Co1 O1 C6 C4 15.5(4) 2_655 . . . ?
Co1 O1 C6 C7 -9.2(4) . . . . ?
Co1 O1 C6 C7 -166.39(18) 2_655 . . . ?
Co1 O2 C14 N3 174.02(19) . . . . ?
Co1 O2 C14 C13 -3.7(3) . . . . ?
Co1 O3 C16 N4 173.1(5) . . . . ?
Co1 O3 C16 C15 -5.8(4) . . . . ?
Co1 N1 C9 C7 61.7(2) . . . . ?
Co1 N1 C10 C11 33.5(3) . . . . ?
Co1 N1 C15 C16 42.5(3) . . . . ?
Co1 N2 C12 C11 -49.1(3) . . . . ?
Co1 N2 C13 C14 18.3(2) . . . . ?
O1 C6 C7 C8 -179.9(2) . . . . ?
O1 C6 C7 C9 1.1(4) . . . . ?
N1 C10 C11 C12 -74.6(3) . . . . ?
N1 C15 C16 O3 -26.6(4) . . . . ?
N1 C15 C16 N4 154.4(5) . . . . ?
N2 C13 C14 O2 -10.1(3) . . . . ?
N2 C13 C14 N3 172.0(2) . . . . ?
C1 C2 C3 C4 -174.4(3) . . . . ?
C1 C2 C8 C7 177.0(3) . . . . ?
C2 C3 C4 C5 169.3(3) . . . . ?
C2 C3 C4 C6 -4.2(5) . . . . ?
C3 C2 C8 C7 1.1(5) . . . . ?
C3 C4 C5 N2 130.2(3) . . . 2_655 ?
C3 C4 C6 O1 -177.6(3) . . . . ?
C3 C4 C6 C7 4.2(4) . . . . ?
C4 C6 C7 C8 -1.7(4) . . . . ?
C4 C6 C7 C9 179.3(2) . . . . ?
C5 N2 C12 C11 -166.7(2) 2_655 . . . ?
C5 N2 C13 C14 138.3(2) 2_655 . . . ?
C5 C4 C6 O1 9.2(4) . . . . ?
C5 C4 C6 C7 -169.0(2) . . . . ?
C6 C4 C5 N2 -56.4(4) . . . 2_655 ?
C6 C7 C8 C2 -1.0(4) . . . . ?
C6 C7 C9 N1 -33.4(4) . . . . ?
C8 C2 C3 C4 1.5(5) . . . . ?
C8 C7 C9 N1 147.5(2) . . . . ?
C9 N1 C10 C11 -88.5(3) . . . . ?
C9 N1 C15 C16 159.6(2) . . . . ?
C9 C7 C8 C2 178.2(3) . . . . ?
C10 N1 C9 C7 -173.1(2) . . . . ?
C10 N1 C15 C16 -79.8(3) . . . . ?
C10 C11 C12 N2 86.2(3) . . . . ?
C12 N2 C13 C14 -103.9(2) . . . . ?
C13 N2 C12 C11 73.5(3) . . . . ?
C15 N1 C9 C7 -52.6(3) . . . . ?
C15 N1 C10 C11 149.6(2) . . . . ?
Co2 O4 C32 C20 -11.5(3) 2 . . 2 ?
Co2 O4 C32 C20 -155.60(19) . . . 2 ?
Co2 O4 C32 C22 26.6(3) . . . 2 ?
Co2 O4 C32 C22 170.69(16) 2 . . 2 ?
Co2 O5 C28 N6 173.38(19) . . . . ?
Co2 O5 C28 C27 -4.4(3) . . . . ?
Co2 O6 C25 N8 173.1(3) 2 . . . ?
Co2 O6 C25 C24 -5.6(4) 2 . . . ?
Co2 N5 C26 C20 65.6(3) . . . . ?
Co2 N5 C27 C28 38.0(2) . . . . ?
Co2 N5 C29 C30 32.5(3) . . . . ?
Co2 N7 C23 C22 69.5(2) 2 . . . ?
Co2 N7 C24 C25 18.0(3) 2 . . . ?
N5 C27 C28 O5 -23.5(3) . . . . ?
N5 C27 C28 N6 158.6(2) . . . . ?
N5 C29 C30 C31 -75.8(3) . . . . ?
N7 C24 C25 O6 -9.1(4) . . . . ?
N7 C24 C25 N8 172.1(3) . . . . ?
C17 C18 C19 C20 178.6(3) . . . . ?
C17 C18 C21 C22 -176.7(3) . . . . ?
C18 C19 C20 C26 176.1(3) . . . . ?
C18 C19 C20 C32 -2.0(4) . . . 2 ?
C18 C21 C22 C23 176.5(2) . . . . ?
C18 C21 C22 C32 -1.8(4) . . . 2 ?
C19 C18 C21 C22 2.8(4) . . . . ?
C19 C20 C26 N5 141.1(3) . . . . ?
C21 C18 C19 C20 -0.9(4) . . . . ?
C21 C22 C23 N7 128.9(2) . . . . ?
C23 N7 C24 C25 136.9(2) . . . . ?
C24 N7 C23 C22 -50.3(3) . . . . ?
C26 N5 C27 C28 153.9(2) . . . . ?
C26 N5 C29 C30 -86.4(3) . . . . ?
C27 N5 C26 C20 -51.1(3) . . . . ?
C27 N5 C29 C30 152.5(2) . . . . ?
C29 N5 C26 C20 -170.5(3) . . . . ?
C29 N5 C27 C28 -86.3(2) . . . . ?
C29 C30 C31 N7 86.4(4) . . . 2 ?
C31 N7 C23 C22 -170.7(2) 2 . . . ?
C31 N7 C24 C25 -103.9(3) 2 . . . ?
C32 C20 C26 N5 -40.9(4) 2 . . . ?
C32 C22 C23 N7 -52.7(3) 2 . . . ?

_platon_squeeze_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 0.000 0.000 0.000 347 69 ' '
2 0.002 0.135 0.251 16 7 ' '
3 0.000 0.000 0.500 346 69 ' '
4 0.000 0.864 0.750 16 7 ' '
5 0.500 0.500 0.000 347 69 ' '
6 0.500 0.500 0.500 347 69 ' '
7 0.500 0.636 0.250 16 7 ' '
8 0.500 0.364 0.750 16 7 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_564_sq_sq           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 Note  
RESPONSE: The dataset was collected on the beamline equipped with 1-axis
goniometer, which allows phi-scans. The orientation of the small-molecule
crystal did not be allowed to collect 100 % of reflections in this regime,
especially the low symmetry of crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxt_sq
_database_code_depnum_ccdc_archive 'CCDC 2531366'
loop_
_audit_author_name
_audit_author_address
'Xin Guo'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-02-14 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H46 Co2 N8 O6, 2(Cl)'
_chemical_formula_sum            'C32 H46 Cl2 Co2 N8 O6'
_chemical_formula_weight         827.53
_chemical_absolute_configuration unk
_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 0.0019 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1254 0.1495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2978 0.9223 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 '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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   14.360
_cell_length_b                   14.360
_cell_length_c                   36.450
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6509.3
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.21
_cell_measurement_theta_min      3.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            103180
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         30.168
_diffrn_reflns_theta_min         1.625
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68891
_diffrn_source                   ?
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.840
_reflns_number_gt                11599
_reflns_number_total             11990
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 4944 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.058(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         11990
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1151P)²+1.3111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N6 \\sim C27: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(Cl2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C26(H26A,H26B), C24(H24A,H24B), C12(H12A,H12B), C21(H21A,
 H21B), C32(H32A,H32B), C23(H23A,H23B), C22(H22A,H22B), C28(H28A,H28B),
 C10(H10A,H10B), C8(H8A,H8B), C11(H11A,H11B), C9(H9A,H9B), C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C7(H7), C14(H14)
3.c X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N7(H7A,H7B), N8(H8C,H8D), N6(H6A,H6B)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38445(3) 0.56319(3) 0.41504(2) 0.03004(11) Uani 1 1 d . . . . .
Co2 Co 0.46016(5) 0.78949(4) 0.44143(2) 0.04191(14) Uani 1 1 d . . . . .
O2 O 0.3415(2) 0.6369(2) 0.45359(6) 0.0394(5) Uani 1 1 d . . . . .
O6 O 0.47202(19) 0.53392(19) 0.45548(5) 0.0327(4) Uani 1 1 d . . . . .
O1 O 0.4888(2) 0.71666(19) 0.39861(6) 0.0387(5) Uani 1 1 d . . . . .
O3 O 0.2775(2) 0.5512(3) 0.37260(8) 0.0511(7) Uani 1 1 d . . . . .
N4 N 0.4659(2) 0.5040(2) 0.38201(6) 0.0331(5) Uani 1 1 d . . . . .
N5 N 0.6085(3) 0.5035(3) 0.46456(8) 0.0476(7) Uani 1 1 d . . . . .
H5A H 0.604309 0.507135 0.487998 0.057 Uiso 1 1 calc R U . . .
H5B H 0.656293 0.491460 0.455044 0.057 Uiso 1 1 calc R U . . .
O4 O 0.3667(4) 0.8275(3) 0.40592(9) 0.0653(9) Uani 1 1 d . . . . .
O5 O 0.5550(4) 0.7776(3) 0.48266(9) 0.0664(10) Uani 1 1 d . . . . .
N3 N 0.2379(2) 0.4206(3) 0.42902(7) 0.0407(6) Uani 1 1 d . . . . .
C25 C 0.5425(3) 0.5163(2) 0.44344(7) 0.0320(5) Uani 1 1 d . . . . .
C20 C 0.5037(3) 0.5698(3) 0.34802(7) 0.0362(6) Uani 1 1 d . . . . .
H20A H 0.442455 0.568486 0.336270 0.043 Uiso 1 1 calc R U . . .
H20B H 0.530990 0.536392 0.331352 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2242(3) 0.5191(4) 0.55851(10) 0.0443(8) Uani 1 1 d . . . . .
N1 N 0.6083(4) 0.9345(3) 0.43249(9) 0.0503(8) Uani 1 1 d . . . . .
C18 C 0.5895(3) 0.6851(3) 0.35344(7) 0.0355(6) Uani 1 1 d . . . . .
C3 C 0.2113(3) 0.4513(3) 0.52977(9) 0.0411(7) Uani 1 1 d . . . . .
H3 H 0.174053 0.377577 0.534046 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6489(3) 0.8651(3) 0.37409(10) 0.0438(7) Uani 1 1 d . . . . .
C5 C 0.3040(3) 0.5985(3) 0.48713(8) 0.0391(7) Uani 1 1 d . . . . .
C19 C 0.5740(3) 0.7542(3) 0.37620(8) 0.0355(6) Uani 1 1 d . . . . .
C26 C 0.5573(3) 0.5112(3) 0.40262(7) 0.0356(6) Uani 1 1 d . . . . .
H26A H 0.622930 0.575003 0.394970 0.043 Uiso 1 1 calc R U . . .
H26B H 0.564563 0.449076 0.397104 0.043 Uiso 1 1 calc R U . . .
N2 N 0.3779(4) 0.8389(3) 0.47830(11) 0.0611(10) Uani 1 1 d . . . . .
C15 C 0.7584(3) 0.8324(4) 0.33154(12) 0.0534(9) Uani 1 1 d . . . . .
C24 C 0.2361(3) 0.3989(3) 0.46854(9) 0.0403(7) Uani 1 1 d . . . . .
H24A H 0.292022 0.381524 0.473525 0.048 Uiso 1 1 calc R U . . .
H24B H 0.167796 0.335358 0.474162 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6812(3) 0.7242(4) 0.33222(10) 0.0460(8) Uani 1 1 d . . . . .
H17 H 0.691506 0.676417 0.317926 0.055 Uiso 1 1 calc R U . . .
C1 C 0.1807(4) 0.4765(4) 0.59601(10) 0.0541(10) Uani 1 1 d . . . . .
H1A H 0.135278 0.399806 0.594843 0.081 Uiso 1 1 calc R U . . .
H1B H 0.139813 0.508301 0.604638 0.081 Uiso 1 1 calc R U . . .
H1C H 0.239299 0.494069 0.612538 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2511(3) 0.4876(3) 0.49471(9) 0.0375(6) Uani 1 1 d . . . . .
C12 C 0.6288(4) 0.9469(3) 0.39221(10) 0.0491(8) Uani 1 1 d . . . . .
H12A H 0.690489 1.017473 0.387764 0.059 Uiso 1 1 calc R U . . .
H12B H 0.567330 0.944989 0.380387 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3135(4) 0.6681(4) 0.51601(10) 0.0486(9) Uani 1 1 d . . . . .
C21 C 0.3910(3) 0.3915(3) 0.37080(9) 0.0419(7) Uani 1 1 d . . . . .
H21A H 0.432718 0.361431 0.360676 0.050 Uiso 1 1 calc R U . . .
H21B H 0.345177 0.392246 0.351381 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2736(4) 0.6273(4) 0.55068(10) 0.0467(8) Uani 1 1 d . . . . .
H7 H 0.280427 0.674717 0.569248 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1825(4) 0.5064(5) 0.38325(13) 0.0663(14) Uani 1 1 d . . . . .
C32 C 0.1529(3) 0.4459(4) 0.41943(11) 0.0537(10) Uani 1 1 d . . . . .
H32A H 0.146864 0.489694 0.438510 0.064 Uiso 1 1 calc R U . . .
H32B H 0.084239 0.380073 0.417194 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7396(3) 0.9005(3) 0.35234(11) 0.0508(9) Uani 1 1 d . . . . .
H14 H 0.789721 0.973631 0.351874 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2190(4) 0.3256(3) 0.40850(10) 0.0513(9) Uani 1 1 d . . . . .
H23A H 0.186629 0.325366 0.385111 0.062 Uiso 1 1 calc R U . . .
H23B H 0.167583 0.262145 0.421906 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3196(4) 0.3174(3) 0.40132(10) 0.0486(9) Uani 1 1 d . . . . .
H22A H 0.361288 0.334742 0.423766 0.058 Uiso 1 1 calc R U . . .
H22B H 0.297760 0.243764 0.394912 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6950(4) 0.9275(4) 0.45115(14) 0.0601(12) Uani 1 1 d . . . . .
H28A H 0.747076 0.997343 0.460851 0.072 Uiso 1 1 calc R U . . .
H28B H 0.731516 0.905179 0.433885 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5521(7) 1.0161(4) 0.48331(15) 0.0769(18) Uani 1 1 d . . . . .
H10A H 0.575296 0.976905 0.498975 0.092 Uiso 1 1 calc R U . . .
H10B H 0.578210 1.086700 0.494016 0.092 Uiso 1 1 calc R U . . .
C8 C 0.3704(6) 0.7914(4) 0.51467(13) 0.0700(16) Uani 1 1 d . . . . .
H8A H 0.332751 0.814940 0.530934 0.084 Uiso 1 1 calc R U . . .
H8B H 0.442656 0.819823 0.524232 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6026(5) 1.0292(3) 0.44554(14) 0.0648(13) Uani 1 1 d . . . . .
H11A H 0.561577 1.044793 0.427953 0.078 Uiso 1 1 calc R U . . .
H11B H 0.674905 1.090711 0.446138 0.078 Uiso 1 1 calc R U . . .
C29 C 0.2806(6) 0.8136(5) 0.42093(18) 0.0753(15) Uani 1 1 d . . . . .
C16 C 0.8562(4) 0.8731(6) 0.30743(19) 0.0763(16) Uani 1 1 d . . . . .
H16A H 0.911335 0.866932 0.320189 0.114 Uiso 1 1 calc R U . . .
H16B H 0.882013 0.947122 0.301393 0.114 Uiso 1 1 calc R U . . .
H16C H 0.837560 0.831241 0.285318 0.114 Uiso 1 1 calc R U . . .
C9 C 0.4334(7) 0.9589(5) 0.48259(19) 0.0809(19) Uani 1 1 d . . . . .
H9A H 0.411049 0.987791 0.462570 0.097 Uiso 1 1 calc R U . . .
H9B H 0.408560 0.974889 0.505199 0.097 Uiso 1 1 calc R U . . .
C30 C 0.2678(6) 0.7986(5) 0.46184(18) 0.0737(15) Uani 1 1 d . . . . .
H30A H 0.221421 0.723174 0.467674 0.088 Uiso 1 1 calc R U . . .
H30B H 0.235615 0.838683 0.471730 0.088 Uiso 1 1 calc R U . . .
N7 N 0.1989(6) 0.8074(7) 0.4037(3) 0.129(3) Uani 1 1 d . . . . .
H7A H 0.200187 0.812809 0.380168 0.155 Uiso 1 1 calc R U . . .
H7B H 0.143338 0.797912 0.415741 0.155 Uiso 1 1 calc R U . . .
N8 N 0.1063(4) 0.5093(8) 0.36466(15) 0.122(3) Uani 1 1 d . . . . .
H8C H 0.120861 0.543230 0.344114 0.146 Uiso 1 1 calc R U . . .
H8D H 0.041566 0.477322 0.372942 0.146 Uiso 1 1 calc R U . . .
C27 C 0.6478(8) 0.8466(6) 0.4821(2) 0.122(3) Uani 1 1 d . U . . .
N6 N 0.7143(8) 0.8570(7) 0.5087(2) 0.155(4) Uani 1 1 d . U . . .
H6A H 0.691488 0.813701 0.527110 0.186 Uiso 1 1 calc R U . . .
H6B H 0.780545 0.907150 0.507736 0.186 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3591(7) 0.7527(7) 0.33047(14) 0.248(3) Uani 1 1 d . . . . .
Cl2 Cl 0.9260(8) 1.2041(8) 0.4572(2) 0.293(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.032(2) . ?
Co1 O6 2.112(2) . ?
Co1 O1 2.039(2) . ?
Co1 O3 2.125(3) . ?
Co1 N4 2.130(3) . ?
Co1 N3 2.138(3) . ?
Co2 O2 2.041(3) . ?
Co2 O1 2.032(2) . ?
Co2 O4 2.123(4) . ?
Co2 O5 2.091(4) . ?
Co2 N1 2.130(4) . ?
Co2 N2 2.131(4) . ?
O2 C5 1.338(4) . ?
O6 C25 1.239(4) . ?
O1 C19 1.340(4) . ?
O3 C31 1.244(6) . ?
N4 C20 1.487(4) . ?
N4 C26 1.470(4) . ?
N4 C21 1.482(4) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C25 1.304(4) . ?
O4 C29 1.274(8) . ?
O5 C27 1.199(10) . ?
N3 C24 1.471(4) . ?
N3 C32 1.479(6) . ?
N3 C23 1.458(5) . ?
C25 C26 1.510(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C18 1.502(5) . ?
C2 C3 1.378(6) . ?
C2 C1 1.500(5) . ?
C2 C7 1.377(6) . ?
N1 C12 1.490(5) . ?
N1 C28 1.466(6) . ?
N1 C11 1.481(6) . ?
C18 C19 1.395(5) . ?
C18 C17 1.382(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C13 C19 1.409(5) . ?
C13 C12 1.497(6) . ?
C13 C14 1.386(6) . ?
C5 C4 1.408(5) . ?
C5 C6 1.410(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N2 C8 1.470(6) . ?
N2 C9 1.502(7) . ?
N2 C30 1.510(9) . ?
C15 C17 1.386(6) . ?
C15 C14 1.368(7) . ?
C15 C16 1.505(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C4 1.518(5) . ?
C17 H17 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C6 C7 1.391(5) . ?
C6 C8 1.535(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.526(5) . ?
C7 H7 0.9300 . ?
C31 C32 1.518(6) . ?
C31 N8 1.305(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C14 H14 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.529(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.514(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.523(8) . ?
C10 C9 1.477(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C29 C30 1.505(9) . ?
C29 N7 1.294(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N8 H8C 0.8600 . ?
N8 H8D 0.8600 . ?
C27 N6 1.316(9) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?

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
O2 Co1 O6 89.26(9) . . ?
O2 Co1 O1 83.69(10) . . ?
O2 Co1 O3 98.63(12) . . ?
O2 Co1 N4 165.77(11) . . ?
O2 Co1 N3 85.66(12) . . ?
O6 Co1 O3 165.95(12) . . ?
O6 Co1 N4 79.30(9) . . ?
O6 Co1 N3 92.40(10) . . ?
O1 Co1 O6 103.38(10) . . ?
O1 Co1 O3 89.11(12) . . ?
O1 Co1 N4 90.70(10) . . ?
O1 Co1 N3 160.79(12) . . ?
O3 Co1 N4 94.33(12) . . ?
O3 Co1 N3 76.73(11) . . ?
N4 Co1 N3 103.10(12) . . ?
O2 Co2 O4 96.48(14) . . ?
O2 Co2 O5 89.11(13) . . ?
O2 Co2 N1 166.43(13) . . ?
O2 Co2 N2 85.19(14) . . ?
O1 Co2 O2 83.66(10) . . ?
O1 Co2 O4 88.89(12) . . ?
O1 Co2 O5 101.69(14) . . ?
O1 Co2 N1 91.47(13) . . ?
O1 Co2 N2 160.74(17) . . ?
O4 Co2 N1 96.08(16) . . ?
O4 Co2 N2 76.83(16) . . ?
O5 Co2 O4 168.55(15) . . ?
O5 Co2 N1 79.45(15) . . ?
O5 Co2 N2 93.77(18) . . ?
N1 Co2 N2 102.70(17) . . ?
Co1 O2 Co2 95.80(10) . . ?
C5 O2 Co1 125.5(2) . . ?
C5 O2 Co2 126.1(2) . . ?
C25 O6 Co1 114.92(17) . . ?
Co2 O1 Co1 95.89(10) . . ?
C19 O1 Co1 130.1(2) . . ?
C19 O1 Co2 129.8(2) . . ?
C31 O3 Co1 112.1(3) . . ?
C20 N4 Co1 108.4(2) . . ?
C26 N4 Co1 109.40(17) . . ?
C26 N4 C20 110.6(3) . . ?
C26 N4 C21 110.8(3) . . ?
C21 N4 Co1 110.3(2) . . ?
C21 N4 C20 107.4(2) . . ?
H5A N5 H5B 120.0 . . ?
C25 N5 H5A 120.0 . . ?
C25 N5 H5B 120.0 . . ?
C29 O4 Co2 112.8(3) . . ?
C27 O5 Co2 114.9(4) . . ?
C24 N3 Co1 110.0(2) . . ?
C24 N3 C32 110.8(3) . . ?
C32 N3 Co1 104.3(2) . . ?
C23 N3 Co1 114.1(2) . . ?
C23 N3 C24 109.2(3) . . ?
C23 N3 C32 108.6(3) . . ?
O6 C25 N5 123.0(3) . . ?
O6 C25 C26 120.5(3) . . ?
N5 C25 C26 116.4(3) . . ?
N4 C20 H20A 108.4 . . ?
N4 C20 H20B 108.4 . . ?
N4 C20 C18 115.4(2) . . ?
H20A C20 H20B 107.5 . . ?
C18 C20 H20A 108.4 . . ?
C18 C20 H20B 108.4 . . ?
C3 C2 C1 121.5(4) . . ?
C7 C2 C3 116.8(3) . . ?
C7 C2 C1 121.6(4) . . ?
C12 N1 Co2 108.0(2) . . ?
C28 N1 Co2 109.2(3) . . ?
C28 N1 C12 110.0(4) . . ?
C28 N1 C11 110.7(4) . . ?
C11 N1 Co2 111.2(4) . . ?
C11 N1 C12 107.8(3) . . ?
C19 C18 C20 121.8(3) . . ?
C17 C18 C20 117.7(3) . . ?
C17 C18 C19 120.2(3) . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.3(4) . . ?
C4 C3 H3 118.4 . . ?
C19 C13 C12 121.6(4) . . ?
C14 C13 C19 119.5(4) . . ?
C14 C13 C12 118.6(4) . . ?
O2 C5 C4 121.6(3) . . ?
O2 C5 C6 120.9(3) . . ?
C4 C5 C6 117.5(3) . . ?
O1 C19 C18 121.0(3) . . ?
O1 C19 C13 121.1(3) . . ?
C18 C19 C13 117.9(3) . . ?
N4 C26 C25 111.4(3) . . ?
N4 C26 H26A 109.4 . . ?
N4 C26 H26B 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C8 N2 Co2 109.8(3) . . ?
C8 N2 C9 108.2(4) . . ?
C8 N2 C30 111.1(5) . . ?
C9 N2 Co2 112.5(4) . . ?
C9 N2 C30 109.5(5) . . ?
C30 N2 Co2 105.7(3) . . ?
C17 C15 C16 120.9(5) . . ?
C14 C15 C17 117.3(4) . . ?
C14 C15 C16 121.7(5) . . ?
N3 C24 H24A 108.0 . . ?
N3 C24 H24B 108.0 . . ?
N3 C24 C4 117.2(3) . . ?
H24A C24 H24B 107.2 . . ?
C4 C24 H24A 108.0 . . ?
C4 C24 H24B 108.0 . . ?
C18 C17 C15 122.1(4) . . ?
C18 C17 H17 119.0 . . ?
C15 C17 H17 119.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 C24 113.8(3) . . ?
C5 C4 C24 126.6(3) . . ?
N1 C12 C13 116.4(3) . . ?
N1 C12 H12A 108.2 . . ?
N1 C12 H12B 108.2 . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
C5 C6 C8 126.9(3) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 C8 112.6(4) . . ?
N4 C21 H21A 108.5 . . ?
N4 C21 H21B 108.5 . . ?
N4 C21 C22 115.3(3) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C2 C7 C6 122.4(4) . . ?
C2 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
O3 C31 C32 119.2(4) . . ?
O3 C31 N8 122.8(5) . . ?
N8 C31 C32 118.1(5) . . ?
N3 C32 C31 108.5(4) . . ?
N3 C32 H32A 110.0 . . ?
N3 C32 H32B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.7(4) . . ?
C15 C14 H14 118.7 . . ?
N3 C23 H23A 108.6 . . ?
N3 C23 H23B 108.6 . . ?
N3 C23 C22 114.7(3) . . ?
H23A C23 H23B 107.6 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C21 C22 C23 113.7(4) . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N1 C28 H28A 109.8 . . ?
N1 C28 H28B 109.8 . . ?
N1 C28 C27 109.2(6) . . ?
H28A C28 H28B 108.3 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.5(5) . . ?
N2 C8 C6 115.9(4) . . ?
N2 C8 H8A 108.3 . . ?
N2 C8 H8B 108.3 . . ?
C6 C8 H8A 108.3 . . ?
C6 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
N1 C11 C10 114.7(4) . . ?
N1 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
O4 C29 C30 119.2(5) . . ?
O4 C29 N7 125.3(7) . . ?
N7 C29 C30 115.5(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C9 H9A 108.2 . . ?
N2 C9 H9B 108.2 . . ?
C10 C9 N2 116.3(5) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
N2 C30 H30A 110.1 . . ?
N2 C30 H30B 110.1 . . ?
C29 C30 N2 108.0(5) . . ?
C29 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
C29 N7 H7A 120.0 . . ?
C29 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C31 N8 H8C 120.0 . . ?
C31 N8 H8D 120.0 . . ?
H8C N8 H8D 120.0 . . ?
O5 C27 C28 122.2(5) . . ?
O5 C27 N6 121.7(7) . . ?
N6 C27 C28 116.2(8) . . ?
C27 N6 H6A 120.0 . . ?
C27 N6 H6B 120.0 . . ?
H6A N6 H6B 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 O2 C5 C4 -25.4(5) . . . . ?
Co1 O2 C5 C6 156.4(3) . . . . ?
Co1 O6 C25 N5 175.5(3) . . . . ?
Co1 O6 C25 C26 -3.1(4) . . . . ?
Co1 O1 C19 C18 15.1(4) . . . . ?
Co1 O1 C19 C13 -166.8(2) . . . . ?
Co1 O3 C31 C32 -14.0(7) . . . . ?
Co1 O3 C31 N8 165.8(7) . . . . ?
Co1 N4 C20 C18 66.8(3) . . . . ?
Co1 N4 C26 C25 21.7(3) . . . . ?
Co1 N4 C21 C22 -45.6(4) . . . . ?
Co1 N3 C24 C4 55.9(4) . . . . ?
Co1 N3 C32 C31 41.1(4) . . . . ?
Co1 N3 C23 C22 38.0(4) . . . . ?
Co2 O2 C5 C4 -157.8(3) . . . . ?
Co2 O2 C5 C6 24.0(5) . . . . ?
Co2 O1 C19 C18 166.1(2) . . . . ?
Co2 O1 C19 C13 -15.8(4) . . . . ?
Co2 O4 C29 C30 13.7(7) . . . . ?
Co2 O4 C29 N7 -163.8(7) . . . . ?
Co2 O5 C27 C28 -7.3(13) . . . . ?
Co2 O5 C27 N6 171.9(10) . . . . ?
Co2 N1 C12 C13 -66.0(4) . . . . ?
Co2 N1 C28 C27 -23.7(6) . . . . ?
Co2 N1 C11 C10 45.7(6) . . . . ?
Co2 N2 C8 C6 -58.1(6) . . . . ?
Co2 N2 C9 C10 -38.2(6) . . . . ?
Co2 N2 C30 C29 -39.2(4) . . . . ?
O2 C5 C4 C3 -178.5(3) . . . . ?
O2 C5 C4 C24 4.7(6) . . . . ?
O2 C5 C6 C7 179.5(4) . . . . ?
O2 C5 C6 C8 -3.8(7) . . . . ?
O6 C25 C26 N4 -13.2(4) . . . . ?
O3 C31 C32 N3 -19.7(7) . . . . ?
N4 C20 C18 C19 -58.0(4) . . . . ?
N4 C20 C18 C17 128.4(3) . . . . ?
N4 C21 C22 C23 82.8(4) . . . . ?
N5 C25 C26 N4 168.1(3) . . . . ?
O4 C29 C30 N2 18.1(7) . . . . ?
N3 C24 C4 C3 158.1(3) . . . . ?
N3 C24 C4 C5 -24.9(5) . . . . ?
N3 C23 C22 C21 -76.6(4) . . . . ?
C20 N4 C26 C25 141.0(3) . . . . ?
C20 N4 C21 C22 -163.5(3) . . . . ?
C20 C18 C19 O1 10.6(4) . . . . ?
C20 C18 C19 C13 -167.5(3) . . . . ?
C20 C18 C17 C15 171.3(3) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C2 C3 C4 C24 174.6(3) . . . . ?
N1 C28 C27 O5 22.0(13) . . . . ?
N1 C28 C27 N6 -157.3(10) . . . . ?
C3 C2 C7 C6 -3.0(6) . . . . ?
C5 C6 C7 C2 0.4(7) . . . . ?
C5 C6 C8 N2 25.7(8) . . . . ?
C19 C18 C17 C15 -2.4(5) . . . . ?
C19 C13 C12 N1 57.0(5) . . . . ?
C19 C13 C14 C15 2.3(6) . . . . ?
C26 N4 C20 C18 -53.1(4) . . . . ?
C26 N4 C21 C22 75.7(4) . . . . ?
C24 N3 C32 C31 159.3(4) . . . . ?
C24 N3 C23 C22 -85.4(4) . . . . ?
C17 C18 C19 O1 -175.9(3) . . . . ?
C17 C18 C19 C13 5.9(5) . . . . ?
C17 C15 C14 C13 1.3(6) . . . . ?
C1 C2 C3 C4 -179.4(3) . . . . ?
C1 C2 C7 C6 -179.4(4) . . . . ?
C4 C5 C6 C7 1.3(6) . . . . ?
C4 C5 C6 C8 178.0(5) . . . . ?
C12 N1 C28 C27 -142.0(5) . . . . ?
C12 N1 C11 C10 163.8(5) . . . . ?
C12 C13 C19 O1 -9.3(5) . . . . ?
C12 C13 C19 C18 168.9(3) . . . . ?
C12 C13 C14 C15 -172.6(4) . . . . ?
C6 C5 C4 C3 -0.2(5) . . . . ?
C6 C5 C4 C24 -177.0(4) . . . . ?
C21 N4 C20 C18 -174.1(3) . . . . ?
C21 N4 C26 C25 -100.1(3) . . . . ?
C7 C2 C3 C4 4.1(5) . . . . ?
C7 C6 C8 N2 -157.4(5) . . . . ?
C32 N3 C24 C4 -58.8(4) . . . . ?
C32 N3 C23 C22 153.8(3) . . . . ?
C14 C13 C19 O1 176.0(3) . . . . ?
C14 C13 C19 C18 -5.8(5) . . . . ?
C14 C13 C12 N1 -128.3(4) . . . . ?
C14 C15 C17 C18 -1.3(6) . . . . ?
C23 N3 C24 C4 -178.3(3) . . . . ?
C23 N3 C32 C31 -80.8(4) . . . . ?
C28 N1 C12 C13 53.1(5) . . . . ?
C28 N1 C11 C10 -75.9(6) . . . . ?
C8 N2 C9 C10 83.3(6) . . . . ?
C8 N2 C30 C29 -158.3(4) . . . . ?
C8 C6 C7 C2 -176.8(4) . . . . ?
C11 N1 C12 C13 173.8(4) . . . . ?
C11 N1 C28 C27 99.1(6) . . . . ?
C11 C10 C9 N2 77.2(6) . . . . ?
C16 C15 C17 C18 -178.4(4) . . . . ?
C16 C15 C14 C13 178.5(5) . . . . ?
C9 N2 C8 C6 178.8(5) . . . . ?
C9 N2 C30 C29 82.2(5) . . . . ?
C9 C10 C11 N1 -82.8(6) . . . . ?
C30 N2 C8 C6 58.5(6) . . . . ?
C30 N2 C9 C10 -155.4(5) . . . . ?
N7 C29 C30 N2 -164.1(6) . . . . ?
N8 C31 C32 N3 160.6(7) . . . . ?

_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_1_0ma_sq
_database_code_depnum_ccdc_archive 'CCDC 2531365'
loop_
_audit_author_name
_audit_author_address
'Xin Guo'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-02-14 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2023-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H46 Co2 N8 O6, 2(C2 H3 O2)'
_chemical_formula_sum            'C36 H52 Co2 N8 O10'
_chemical_formula_weight         874.71
_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 0.0028 0.0015 '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 0.3479 0.9237 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.9022(16)
_cell_length_b                   17.6776(16)
_cell_length_c                   14.8986(16)
_cell_angle_alpha                90
_cell_angle_beta                 128.698(7)
_cell_angle_gamma                90
_cell_volume                     4502.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8764
_cell_measurement_temperature    100.15
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.732
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24732
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_theta_full        24.412
_diffrn_reflns_theta_max         28.212
_diffrn_reflns_theta_min         1.606
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.732
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68883
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3285
_reflns_number_total             4478
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4478
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1408P)²+33.4320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O5 \\sim O6 \\sim C21 \\sim C20 \\sim C23 \\sim O7 \\sim C22 \\sim O8: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C21, O6, C20, O5, C23, O7, C22, O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(O6)=Sof(C21)=Sof(C20)=Sof(H20a)=Sof(H20b)=Sof(H20c)=Sof(O5)=1-FVAR(1)
 Sof(O7)=Sof(C22)=Sof(H22a)=Sof(H22b)=Sof(H22c)=Sof(O8)=Sof(C23)=FVAR(1)
 Fixed Sof: H1a(0.5) H1b(0.5) H1c(0.5) H15a(0.5) H15b(0.5) H15c(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C6(H6a,H6b), C10(H10a,H10b), C8(H8a,H8b), C16(H16a,H16b),
 C7(H7a,H7b), C9(H9a,H9b)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13)
5.c X=CH2 refined with riding coordinates:
 N3(H3a,H3b), N4(H4a,H4b)
5.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C15(H15a,H15b,H15c), C22(H22a,H22b,H22c), C20(H20a,H20b,H20c)
;
_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 0.45910(3) 0.29229(4) 0.30459(6) 0.0252(3) Uani 1 1 d . . . . .
O2 O 0.500000 0.2150(3) 0.250000 0.0275(12) Uani 1 2 d S T P . .
O3 O 0.34021(19) 0.2798(2) 0.1436(3) 0.0283(8) Uani 1 1 d . . . . .
O1 O 0.500000 0.3684(3) 0.250000 0.0285(12) Uani 1 2 d S T P . .
O4 O 0.5555(2) 0.3086(2) 0.4812(3) 0.0330(9) Uani 1 1 d . . . . .
N3 N 0.2203(2) 0.3356(3) 0.0307(4) 0.0297(10) Uani 1 1 d . . . . .
H3A H 0.199200 0.298451 -0.016977 0.036 Uiso 1 1 calc R U . . .
H3B H 0.192547 0.374264 0.019873 0.036 Uiso 1 1 calc R U . . .
N1 N 0.4488(2) 0.1991(3) 0.3892(4) 0.0262(9) Uani 1 1 d . . . . .
N2 N 0.3988(2) 0.3823(3) 0.3153(4) 0.0260(9) Uani 1 1 d . . . . .
N4 N 0.6346(2) 0.2526(3) 0.6552(4) 0.0383(12) Uani 1 1 d . . . . .
H4A H 0.661621 0.293167 0.687644 0.046 Uiso 1 1 calc R U . . .
H4B H 0.646191 0.212310 0.695330 0.046 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.1393(4) 0.250000 0.0261(16) Uani 1 2 d S T P . .
C17 C 0.2949(3) 0.3333(3) 0.1202(4) 0.0281(11) Uani 1 1 d . . . . .
C19 C 0.5755(3) 0.2523(4) 0.5443(5) 0.0313(12) Uani 1 1 d . . . . .
C11 C 0.4744(3) 0.4864(3) 0.3024(4) 0.0274(11) Uani 1 1 d . . . . .
C18 C 0.5297(3) 0.1796(3) 0.4904(5) 0.0302(11) Uani 1 1 d . . . . .
H18A H 0.554042 0.148496 0.466916 0.036 Uiso 1 1 calc R U . . .
H18B H 0.529202 0.151302 0.545704 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4098(3) 0.1356(3) 0.3060(5) 0.0282(11) Uani 1 1 d . . . . .
H6A H 0.361807 0.154457 0.235274 0.034 Uiso 1 1 calc R U . . .
H6B H 0.395416 0.097658 0.336811 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4519(3) 0.4494(3) 0.3703(4) 0.0280(11) Uani 1 1 d . . . . .
H10A H 0.499498 0.433861 0.444274 0.034 Uiso 1 1 calc R U . . .
H10B H 0.426847 0.487237 0.384614 0.034 Uiso 1 1 calc R U . . .
C12 C 0.500000 0.4440(4) 0.250000 0.0253(15) Uani 1 2 d S T P . .
C3 C 0.4593(3) 0.0189(3) 0.2773(5) 0.0289(12) Uani 1 1 d . . . . .
H3 H 0.431945 -0.006974 0.296489 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4578(3) 0.0976(3) 0.2771(5) 0.0298(12) Uani 1 1 d . . . . .
C2 C 0.500000 -0.0235(5) 0.250000 0.0320(17) Uani 1 2 d S T P . .
C8 C 0.3423(3) 0.2796(3) 0.3658(5) 0.0330(12) Uani 1 1 d . . . . .
H8A H 0.309219 0.278397 0.388243 0.040 Uiso 1 1 calc R U . . .
H8B H 0.309605 0.268430 0.284168 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3286(3) 0.4034(3) 0.1973(5) 0.0321(12) Uani 1 1 d . . . . .
H16A H 0.342952 0.440687 0.165554 0.039 Uiso 1 1 calc R U . . .
H16B H 0.289436 0.425644 0.200228 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4041(3) 0.2181(3) 0.4311(5) 0.0319(12) Uani 1 1 d . . . . .
H7A H 0.441114 0.233464 0.510954 0.038 Uiso 1 1 calc R U . . .
H7B H 0.378624 0.172370 0.428878 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3759(3) 0.3599(3) 0.3860(5) 0.0320(12) Uani 1 1 d . . . . .
H9A H 0.337216 0.395718 0.372071 0.038 Uiso 1 1 calc R U . . .
H9B H 0.421453 0.364364 0.466345 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4735(3) 0.5642(4) 0.2991(5) 0.0369(13) Uani 1 1 d . . . . .
H13 H 0.454439 0.590280 0.331088 0.044 Uiso 1 1 calc R U . . .
C14 C 0.500000 0.6057(6) 0.250000 0.045(2) Uani 1 2 d S T P . .
C1 C 0.500000 -0.1069(5) 0.250000 0.0383(19) Uani 1 2 d S T P . .
H1A H 0.495523 -0.125039 0.306418 0.058 Uiso 0.5 1 calc R U P A -1
H1B H 0.547930 -0.125039 0.268236 0.058 Uiso 0.5 1 calc R U P A -1
H1C H 0.456547 -0.125039 0.175347 0.058 Uiso 0.5 1 calc R U P A -1
C15 C 0.500000 0.6908(7) 0.250000 0.072(4) Uani 1 2 d S T P . .
H15A H 0.451054 0.708939 0.228185 0.109 Uiso 0.5 1 calc R U P B -1
H15B H 0.506982 0.708939 0.196198 0.109 Uiso 0.5 1 calc R U P B -1
H15C H 0.541964 0.708939 0.325618 0.109 Uiso 0.5 1 calc R U P B -1
O7 O 0.2169(4) 0.4990(5) -0.2615(7) 0.0470(19) Uani 0.603(7) 1 d . U P C 1
C22 C 0.2990(4) 0.4427(5) -0.0802(7) 0.0236(17) Uani 0.603(7) 1 d . U P C 1
H22A H 0.337608 0.481122 -0.034208 0.035 Uiso 0.603(7) 1 calc R U P C 1
H22B H 0.323983 0.394110 -0.059718 0.035 Uiso 0.603(7) 1 calc R U P C 1
H22C H 0.261398 0.443130 -0.066914 0.035 Uiso 0.603(7) 1 calc R U P C 1
O8 O 0.2740(5) 0.3916(6) -0.2488(8) 0.053(2) Uani 0.603(7) 1 d . U P C 1
C23 C 0.2599(5) 0.4573(7) -0.2001(8) 0.0381(18) Uani 0.603(7) 1 d . U P C 1
O6 O 0.2830(5) 0.0965(7) 0.4814(8) 0.036(2) Uani 0.397(7) 1 d . U P C 2
C21 C 0.2371(8) 0.1274(11) 0.3997(13) 0.042(3) Uani 0.397(7) 1 d . U P C 2
C20 C 0.1984(12) 0.1728(15) 0.4246(17) 0.069(5) Uani 0.397(7) 1 d . U P C 2
H20A H 0.174312 0.141900 0.447632 0.103 Uiso 0.397(7) 1 calc R U P C 2
H20B H 0.158905 0.201436 0.357516 0.103 Uiso 0.397(7) 1 calc R U P C 2
H20C H 0.234957 0.206771 0.485882 0.103 Uiso 0.397(7) 1 calc R U P C 2
O5 O 0.2202(6) 0.1238(7) 0.2972(10) 0.040(3) Uani 0.397(7) 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.060(4) . ?
Co1 O3 2.184(3) . ?
Co1 O1 2.046(4) . ?
Co1 O4 2.126(4) . ?
Co1 N1 2.171(5) . ?
Co1 N2 2.138(4) . ?
O2 C5 1.338(9) . ?
O3 C17 1.253(7) . ?
O1 C12 1.336(10) . ?
O4 C19 1.245(7) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C17 1.313(6) . ?
N1 C18 1.480(6) . ?
N1 C6 1.483(6) . ?
N1 C7 1.492(7) . ?
N2 C10 1.496(6) . ?
N2 C16 1.488(6) . ?
N2 C9 1.475(7) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C19 1.316(7) . ?
C5 C4 1.423(7) 2_655 ?
C5 C4 1.423(7) . ?
C17 C16 1.529(8) . ?
C19 C18 1.515(8) . ?
C11 C10 1.521(7) . ?
C11 C12 1.426(7) . ?
C11 C13 1.377(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C4 1.520(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.392(9) . ?
C3 C2 1.405(7) . ?
C2 C1 1.476(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.521(8) . ?
C8 C9 1.540(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.392(9) . ?
C14 C15 1.505(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O7 C23 1.091(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C23 1.441(12) . ?
O8 C23 1.499(16) . ?
O6 C21 1.123(18) . ?
C21 C20 1.38(3) . ?
C21 O5 1.33(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
O2 Co1 O3 90.78(10) . . ?
O2 Co1 O4 103.80(11) . . ?
O2 Co1 N1 87.39(16) . . ?
O2 Co1 N2 164.86(14) . . ?
O1 Co1 O2 82.67(17) . . ?
O1 Co1 O3 98.51(11) . . ?
O1 Co1 O4 93.46(11) . . ?
O1 Co1 N1 163.84(13) . . ?
O1 Co1 N2 89.13(17) . . ?
O4 Co1 O3 162.23(15) . . ?
O4 Co1 N1 76.54(16) . . ?
O4 Co1 N2 89.33(16) . . ?
N1 Co1 O3 94.32(15) . . ?
N2 Co1 O3 77.82(14) . . ?
N2 Co1 N1 103.21(17) . . ?
Co1 O2 Co1 96.9(2) 2_655 . ?
C5 O2 Co1 131.56(11) . . ?
C5 O2 Co1 131.56(11) . 2_655 ?
C17 O3 Co1 115.0(3) . . ?
Co1 O1 Co1 97.8(2) 2_655 . ?
C12 O1 Co1 131.11(12) . 2_655 ?
C12 O1 Co1 131.11(12) . . ?
C19 O4 Co1 115.8(4) . . ?
H3A N3 H3B 120.0 . . ?
C17 N3 H3A 120.0 . . ?
C17 N3 H3B 120.0 . . ?
C18 N1 Co1 106.0(3) . . ?
C18 N1 C6 111.9(4) . . ?
C18 N1 C7 107.9(4) . . ?
C6 N1 Co1 107.7(3) . . ?
C6 N1 C7 109.5(4) . . ?
C7 N1 Co1 113.9(3) . . ?
C10 N2 Co1 109.0(3) . . ?
C16 N2 Co1 109.1(3) . . ?
C16 N2 C10 108.9(4) . . ?
C9 N2 Co1 110.8(3) . . ?
C9 N2 C10 108.5(4) . . ?
C9 N2 C16 110.5(4) . . ?
H4A N4 H4B 120.0 . . ?
C19 N4 H4A 120.0 . . ?
C19 N4 H4B 120.0 . . ?
O2 C5 C4 121.2(4) . . ?
O2 C5 C4 121.2(4) . 2_655 ?
C4 C5 C4 117.6(7) . 2_655 ?
O3 C17 N3 124.9(5) . . ?
O3 C17 C16 118.4(4) . . ?
N3 C17 C16 116.6(5) . . ?
O4 C19 N4 123.4(5) . . ?
O4 C19 C18 118.3(5) . . ?
N4 C19 C18 118.3(5) . . ?
C12 C11 C10 122.6(5) . . ?
C13 C11 C10 116.8(5) . . ?
C13 C11 C12 120.4(5) . . ?
N1 C18 C19 108.4(4) . . ?
N1 C18 H18A 110.0 . . ?
N1 C18 H18B 110.0 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
N1 C6 H6A 108.4 . . ?
N1 C6 H6B 108.4 . . ?
N1 C6 C4 115.6(4) . . ?
H6A C6 H6B 107.4 . . ?
C4 C6 H6A 108.4 . . ?
C4 C6 H6B 108.4 . . ?
N2 C10 C11 116.2(4) . . ?
N2 C10 H10A 108.2 . . ?
N2 C10 H10B 108.2 . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
O1 C12 C11 121.7(4) . 2_655 ?
O1 C12 C11 121.7(4) . . ?
C11 C12 C11 116.6(7) . 2_655 ?
C4 C3 H3 118.3 . . ?
C4 C3 C2 123.4(5) . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C6 122.6(6) . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 C6 117.4(5) . . ?
C3 C2 C3 115.6(8) 2_655 . ?
C3 C2 C1 122.2(4) . . ?
C3 C2 C1 122.2(4) 2_655 . ?
H8A C8 H8B 107.6 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C7 C8 C9 114.2(4) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
N2 C16 C17 110.0(5) . . ?
N2 C16 H16A 109.7 . . ?
N2 C16 H16B 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N1 C7 C8 116.6(5) . . ?
N1 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
N2 C9 C8 116.2(5) . . ?
N2 C9 H9A 108.2 . . ?
N2 C9 H9B 108.2 . . ?
C8 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C11 C13 H13 118.5 . . ?
C11 C13 C14 123.0(6) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C13 116.4(9) 2_655 . ?
C13 C14 C15 121.8(5) 2_655 . ?
C13 C14 C15 121.8(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
O7 C23 C22 133.8(12) . . ?
O7 C23 O8 116.6(10) . . ?
C22 C23 O8 108.6(8) . . ?
O6 C21 C20 106.0(15) . . ?
O6 C21 O5 129.8(17) . . ?
O5 C21 C20 124.1(15) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 O2 C5 C4 -170.7(2) 2_655 . . . ?
Co1 O2 C5 C4 -170.7(2) . . . 2_655 ?
Co1 O2 C5 C4 9.3(2) . . . . ?
Co1 O2 C5 C4 9.3(2) 2_655 . . 2_655 ?
Co1 O3 C17 N3 -176.7(4) . . . . ?
Co1 O3 C17 C16 6.4(6) . . . . ?
Co1 O1 C12 C11 5.8(2) 2_655 . . 2_655 ?
Co1 O1 C12 C11 -174.2(2) . . . 2_655 ?
Co1 O1 C12 C11 5.8(2) . . . . ?
Co1 O1 C12 C11 -174.2(2) 2_655 . . . ?
Co1 O4 C19 N4 179.0(4) . . . . ?
Co1 O4 C19 C18 -0.5(6) . . . . ?
Co1 N1 C18 C19 40.1(5) . . . . ?
Co1 N1 C6 C4 69.4(5) . . . . ?
Co1 N1 C7 C8 28.0(6) . . . . ?
Co1 N2 C10 C11 66.0(5) . . . . ?
Co1 N2 C16 C17 33.5(5) . . . . ?
Co1 N2 C9 C8 -42.7(5) . . . . ?
O2 C5 C4 C6 0.7(5) . . . . ?
O2 C5 C4 C3 -179.5(3) . . . . ?
O3 C17 C16 N2 -27.4(7) . . . . ?
O4 C19 C18 N1 -28.2(6) . . . . ?
N3 C17 C16 N2 155.5(5) . . . . ?
N1 C6 C4 C5 -46.4(7) . . . . ?
N1 C6 C4 C3 133.8(5) . . . . ?
N4 C19 C18 N1 152.3(5) . . . . ?
C11 C13 C14 C13 1.4(4) . . . 2_655 ?
C11 C13 C14 C15 -178.6(4) . . . . ?
C18 N1 C6 C4 -46.6(6) . . . . ?
C18 N1 C7 C8 145.3(5) . . . . ?
C6 N1 C18 C19 157.2(4) . . . . ?
C6 N1 C7 C8 -92.7(6) . . . . ?
C10 N2 C16 C17 152.3(4) . . . . ?
C10 N2 C9 C8 -162.3(4) . . . . ?
C10 C11 C12 O1 5.3(5) . . . . ?
C10 C11 C12 C11 -174.7(5) . . . 2_655 ?
C10 C11 C13 C14 173.5(4) . . . . ?
C12 C11 C10 N2 -46.9(6) . . . . ?
C12 C11 C13 C14 -2.7(8) . . . . ?
C4 C5 C4 C6 -179.3(5) 2_655 . . . ?
C4 C5 C4 C3 0.5(3) 2_655 . . . ?
C4 C3 C2 C3 0.5(4) . . . 2_655 ?
C4 C3 C2 C1 -179.5(4) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C2 C3 C4 C6 178.7(4) . . . . ?
C16 N2 C10 C11 -52.9(6) . . . . ?
C16 N2 C9 C8 78.4(6) . . . . ?
C7 N1 C18 C19 -82.3(5) . . . . ?
C7 N1 C6 C4 -166.2(5) . . . . ?
C7 C8 C9 N2 83.4(6) . . . . ?
C9 N2 C10 C11 -173.3(4) . . . . ?
C9 N2 C16 C17 -88.6(5) . . . . ?
C9 C8 C7 N1 -72.0(6) . . . . ?
C13 C11 C10 N2 136.9(5) . . . . ?
C13 C11 C12 O1 -178.7(4) . . . . ?
C13 C11 C12 C11 1.3(4) . . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_1_1_0ma_sq          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.913 Why?  
RESPONSE: The dataset was collected on the beamline equipped with 1-axis
goniometer, which allows phi-scans. The orientation of the small-molecule
crystal did not be allowed to collect 100 % of reflections in this regime,
especially the low symmetry of crystal.
;
_vrf_PLAT052_1_1_0ma_sq          
;
PROBLEM: Info on Absorption Correction Method   Not Given     Please Do !  
RESPONSE: ...
;
_vrf_PLAT053_1_1_0ma_sq          
;
PROBLEM: Minimum Crystal Dimension Missing (or Error) ...     Please Check 
RESPONSE: ...
;
_vrf_PLAT054_1_1_0ma_sq          
;
PROBLEM: Medium  Crystal Dimension Missing (or Error) ...     Please Check 
RESPONSE: ...
;
_vrf_PLAT055_1_1_0ma_sq          
;
PROBLEM: Maximum Crystal Dimension Missing (or Error) ...     Please Check 
RESPONSE: ...
;
_vrf_PLAT309_1_1_0ma_sq          
;
PROBLEM: Single Bonded Oxygen (C-O > 1.3 Ang) ...........         O4 Check 
RESPONSE: ...
;
_vrf_PLAT341_1_1_0ma_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0094 Ang.  
RESPONSE: ...
;
_vrf_PLAT420_1_1_0ma_sq          
;
PROBLEM: D-H Bond Without Acceptor  N006     --H00B     .     Please Check 
RESPONSE: ...
;
_vrf_PLAT911_1_1_0ma_sq          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        262 Report
RESPONSE: ...
;
_vrf_PLAT918_1_1_0ma_sq          
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          1 Check 
RESPONSE: ...
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1121-co-z-exp_1588_sq
_database_code_depnum_ccdc_archive 'CCDC 2531364'
loop_
_audit_author_name
_audit_author_address
'Xin Guo'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-02-14 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H23 Co N4 O3), 2(C2 H3 O2), 2(C H4 O)'
_chemical_formula_sum            'C38 H60 Co2 N8 O12'
_chemical_formula_weight         938.80
_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                   12.1854(2)
_cell_length_b                   12.8834(3)
_cell_length_c                   16.3273(3)
_cell_angle_alpha                102.397(2)
_cell_angle_beta                 102.207(2)
_cell_angle_gamma                105.719(2)
_cell_volume                     2308.61(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21194
_cell_measurement_temperature    100.03(10)
_cell_measurement_theta_max      29.9380
_cell_measurement_theta_min      3.7520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.647
_diffrn_reflns_theta_min         3.575
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  57.00   0.50   45.00    --    0.10  57.00-180.00  156
  2  ω    -63.00   0.00   0.50   45.00    --    0.10 -82.00-150.00  126
  3  ω    -20.00  30.00   0.50   45.00    --    0.10  57.00 -30.00  100
  4  ω     42.00  89.00   0.50   45.00    --    0.10  57.00 -30.00   94
  5  ω    -11.00  79.00   0.50   45.00    --    0.10  57.00  30.00  180
  6  ω    -59.00 -33.00   0.50   45.00    --    0.10 -77.00 -60.00   52
  7  ω      4.00  29.00   0.50   45.00    --    0.10 -77.00 -60.00   50
  8  ω    -30.00  -3.00   0.50   45.00    --    0.10 -57.00 150.00   54
  9  ω    -86.00 -33.00   0.50   45.00    --    0.10 -38.00 -60.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10395
_reflns_number_total             11561
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         11561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+2.2348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C9(H9A,H9B), C14(H14A,H14B), C12(H12A,H12B), C13(H13A,H13B),
 C8(H8A,H8B), C10(H10A,H10B), C31(H31A,H31B), C24(H24A,H24B), C29(H29A,H29B),
 C27(H27A,H27B), C25(H25A,H25B), C30(H30A,H30B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C23(H23), C19(H19)
2.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), N7(H7A,H7B), N8(H8C,H8D)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
2.e Idealised tetrahedral OH refined as rotating group:
 O11(H11), O12(H12)
;
_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 1.11987(2) 0.51796(2) 0.56251(2) 0.01068(5) Uani 1 1 d . . . . .
O1 O 1.03302(10) 0.61068(9) 0.50761(7) 0.0128(2) Uani 1 1 d . . . . .
O3 O 0.78103(10) 0.48385(9) 0.53391(7) 0.0145(2) Uani 1 1 d . . . . .
O2 O 1.06708(11) 0.52634(10) 0.68117(7) 0.0170(2) Uani 1 1 d . . . . .
N2 N 0.79848(12) 0.60275(11) 0.41436(8) 0.0130(2) Uani 1 1 d . . . . .
N1 N 1.24575(12) 0.67334(11) 0.65110(9) 0.0136(2) Uani 1 1 d . . . . .
N3 N 0.64305(12) 0.55942(12) 0.56932(9) 0.0149(3) Uani 1 1 d . . . . .
H3A H 0.613236 0.505177 0.591300 0.018 Uiso 1 1 calc R U . . .
H3B H 0.612910 0.614240 0.569267 0.018 Uiso 1 1 calc R U . . .
N4 N 1.07725(14) 0.64858(13) 0.80664(10) 0.0216(3) Uani 1 1 d . . . . .
H4A H 1.031878 0.595199 0.822362 0.026 Uiso 1 1 calc R U . . .
H4B H 1.104992 0.718489 0.840623 0.026 Uiso 1 1 calc R U . . .
C5 C 1.07432(14) 0.71573(12) 0.50141(10) 0.0127(3) Uani 1 1 d . . . . .
C6 C 1.19225(14) 0.78740(13) 0.54868(10) 0.0141(3) Uani 1 1 d . . . . .
C4 C 0.99996(14) 0.75949(13) 0.45004(10) 0.0139(3) Uani 1 1 d . . . . .
C16 C 0.73298(14) 0.55854(13) 0.53642(10) 0.0128(3) Uani 1 1 d . . . . .
C11 C 1.10372(14) 0.62379(14) 0.73204(10) 0.0154(3) Uani 1 1 d . . . . .
C15 C 0.78005(14) 0.65336(13) 0.49842(10) 0.0137(3) Uani 1 1 d . . . . .
H15A H 0.722179 0.693775 0.488822 0.016 Uiso 1 1 calc R U . . .
H15B H 0.856092 0.707751 0.539210 0.016 Uiso 1 1 calc R U . . .
C9 C 1.35088(14) 0.65864(14) 0.70736(10) 0.0164(3) Uani 1 1 d . . . . .
H9A H 1.330610 0.641074 0.759554 0.020 Uiso 1 1 calc R U . . .
H9B H 1.417490 0.730946 0.727925 0.020 Uiso 1 1 calc R U . . .
C14 C 0.60683(14) 0.43379(14) 0.33780(10) 0.0158(3) Uani 1 1 d . . . . .
H14A H 0.523535 0.420151 0.305107 0.019 Uiso 1 1 calc R U . . .
H14B H 0.607640 0.428575 0.397533 0.019 Uiso 1 1 calc R U . . .
C12 C 0.87871(14) 0.68983(13) 0.38669(10) 0.0151(3) Uani 1 1 d . . . . .
H12A H 0.836350 0.742279 0.372772 0.018 Uiso 1 1 calc R U . . .
H12B H 0.891059 0.651463 0.331692 0.018 Uiso 1 1 calc R U . . .
C13 C 0.68233(15) 0.55310(14) 0.34435(11) 0.0173(3) Uani 1 1 d . . . . .
H13A H 0.698391 0.552522 0.287327 0.021 Uiso 1 1 calc R U . . .
H13B H 0.634669 0.603348 0.354039 0.021 Uiso 1 1 calc R U . . .
C8 C 1.28628(14) 0.74993(13) 0.59912(11) 0.0157(3) Uani 1 1 d . . . . .
H8A H 1.320678 0.711650 0.556999 0.019 Uiso 1 1 calc R U . . .
H8B H 1.350958 0.817921 0.639379 0.019 Uiso 1 1 calc R U . . .
C7 C 1.22995(15) 0.89825(13) 0.54465(11) 0.0165(3) Uani 1 1 d . . . . .
H7 H 1.308311 0.945814 0.577834 0.020 Uiso 1 1 calc R U . . .
C3 C 1.04320(15) 0.87096(14) 0.44780(11) 0.0168(3) Uani 1 1 d . . . . .
H3 H 0.991966 0.899040 0.413099 0.020 Uiso 1 1 calc R U . . .
C10 C 1.18037(15) 0.71937(13) 0.70733(11) 0.0161(3) Uani 1 1 d . . . . .
H10A H 1.129715 0.755080 0.675727 0.019 Uiso 1 1 calc R U . . .
H10B H 1.237033 0.777247 0.760722 0.019 Uiso 1 1 calc R U . . .
C2 C 1.15762(15) 0.94191(14) 0.49412(11) 0.0178(3) Uani 1 1 d . . . . .
C1 C 1.20315(16) 1.06115(14) 0.48937(13) 0.0227(4) Uani 1 1 d . . . . .
H1A H 1.251703 1.110981 0.547605 0.034 Uiso 1 1 calc R U . . .
H1B H 1.135628 1.085794 0.468893 0.034 Uiso 1 1 calc R U . . .
H1C H 1.251646 1.064028 0.448545 0.034 Uiso 1 1 calc R U . . .
Co2 Co 1.04607(2) 0.62024(2) 1.06180(2) 0.01221(6) Uani 1 1 d . . . . .
O4 O 0.89292(10) 0.48502(10) 1.01490(7) 0.0151(2) Uani 1 1 d . . . . .
O6 O 0.92333(10) 0.44079(10) 0.82661(7) 0.0177(2) Uani 1 1 d . . . . .
O5 O 1.02909(11) 0.72159(10) 0.97576(8) 0.0202(2) Uani 1 1 d . . . . .
N5 N 0.95073(13) 0.72152(12) 1.11666(9) 0.0173(3) Uani 1 1 d . . . . .
N6 N 0.77135(12) 0.27969(12) 0.87086(9) 0.0164(3) Uani 1 1 d . . . . .
N7 N 0.78481(14) 0.41756(13) 0.70186(10) 0.0232(3) Uani 1 1 d . . . . .
H7A H 0.838320 0.453453 0.679897 0.028 Uiso 1 1 calc R U . . .
H7B H 0.709199 0.390393 0.671538 0.028 Uiso 1 1 calc R U . . .
C21 C 0.79061(14) 0.46669(14) 1.03673(10) 0.0153(3) Uani 1 1 d . . . . .
C22 C 0.77501(15) 0.55051(14) 1.10091(11) 0.0170(3) Uani 1 1 d . . . . .
N8 N 0.92947(17) 0.83578(16) 0.93461(12) 0.0332(4) Uani 1 1 d . . . . .
H8C H 0.969750 0.850558 0.897274 0.040 Uiso 1 1 calc R U . . .
H8D H 0.874154 0.866235 0.940951 0.040 Uiso 1 1 calc R U . . .
C28 C 0.81790(15) 0.40449(14) 0.78018(10) 0.0169(3) Uani 1 1 d . . . . .
C23 C 0.66396(15) 0.53336(16) 1.11689(11) 0.0200(3) Uani 1 1 d . . . . .
H23 H 0.653327 0.591969 1.157589 0.024 Uiso 1 1 calc R U . . .
C20 C 0.69510(14) 0.36462(15) 0.99552(10) 0.0173(3) Uani 1 1 d . . . . .
C31 C 0.87729(16) 0.74307(15) 1.04208(11) 0.0201(3) Uani 1 1 d . . . . .
H31A H 0.851462 0.807900 1.063189 0.024 Uiso 1 1 calc R U . . .
H31B H 0.805546 0.676242 1.011010 0.024 Uiso 1 1 calc R U . . .
C24 C 0.70561(15) 0.26135(14) 0.93712(11) 0.0191(3) Uani 1 1 d . . . . .
H24A H 0.745429 0.223888 0.975049 0.023 Uiso 1 1 calc R U . . .
H24B H 0.624237 0.208432 0.905592 0.023 Uiso 1 1 calc R U . . .
C32 C 0.95193(17) 0.76828(15) 0.98087(11) 0.0216(3) Uani 1 1 d . . . . .
C18 C 0.56899(15) 0.43452(17) 1.07582(11) 0.0222(4) Uani 1 1 d . . . . .
C29 C 0.87383(16) 0.65608(15) 1.16036(11) 0.0189(3) Uani 1 1 d . . . . .
H29A H 0.837636 0.706041 1.191805 0.023 Uiso 1 1 calc R U . . .
H29B H 0.924984 0.634517 1.204744 0.023 Uiso 1 1 calc R U . . .
C27 C 0.72261(15) 0.34303(15) 0.81603(11) 0.0186(3) Uani 1 1 d . . . . .
H27A H 0.695166 0.398001 0.851329 0.022 Uiso 1 1 calc R U . . .
H27B H 0.653523 0.290595 0.767037 0.022 Uiso 1 1 calc R U . . .
C19 C 0.58661(15) 0.35080(16) 1.01577(11) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.523051 0.281829 0.987448 0.025 Uiso 1 1 calc R U . . .
C25 C 0.75976(16) 0.16653(15) 0.81597(12) 0.0229(3) Uani 1 1 d . . . . .
H25A H 0.679290 0.133710 0.773729 0.027 Uiso 1 1 calc R U . . .
H25B H 0.765928 0.117210 0.854397 0.027 Uiso 1 1 calc R U . . .
C30 C 1.02893(17) 0.83232(15) 1.18065(12) 0.0236(4) Uani 1 1 d . . . . .
H30A H 0.984678 0.856369 1.221265 0.028 Uiso 1 1 calc R U . . .
H30B H 1.044029 0.888618 1.147965 0.028 Uiso 1 1 calc R U . . .
C26 C 0.85136(17) 0.16487(15) 0.76499(11) 0.0227(3) Uani 1 1 d . . . . .
H26A H 0.818634 0.096020 0.714535 0.027 Uiso 1 1 calc R U . . .
H26B H 0.864220 0.230588 0.741568 0.027 Uiso 1 1 calc R U . . .
C17 C 0.44962(17) 0.4192(2) 1.09489(13) 0.0295(4) Uani 1 1 d . . . . .
H17A H 0.462285 0.463207 1.155067 0.044 Uiso 1 1 calc R U . . .
H17B H 0.410086 0.339304 1.087778 0.044 Uiso 1 1 calc R U . . .
H17C H 0.399595 0.445048 1.054097 0.044 Uiso 1 1 calc R U . . .
O8 O 1.54250(11) 0.72727(10) 0.53759(8) 0.0178(2) Uani 1 1 d . . . . .
O7 O 1.45308(11) 0.64980(10) 0.39435(8) 0.0177(2) Uani 1 1 d . . . . .
C34 C 1.48881(13) 0.73059(13) 0.46352(11) 0.0145(3) Uani 1 1 d . . . . .
C33 C 1.46484(17) 0.83880(15) 0.45689(12) 0.0228(3) Uani 1 1 d . . . . .
H33A H 1.378783 0.824315 0.439604 0.034 Uiso 1 1 calc R U . . .
H33B H 1.498901 0.865624 0.412973 0.034 Uiso 1 1 calc R U . . .
H33C H 1.501400 0.896181 0.513820 0.034 Uiso 1 1 calc R U . . .
O9 O 1.10728(17) 0.89586(14) 0.85282(13) 0.0457(4) Uani 1 1 d . . . . .
O10 O 1.20019(17) 1.04679(16) 0.81968(13) 0.0493(4) Uani 1 1 d . . . . .
C36 C 1.1181(2) 0.95412(18) 0.79855(15) 0.0324(4) Uani 1 1 d . . . . .
C35 C 1.0289(2) 0.9139(2) 0.70744(17) 0.0413(5) Uani 1 1 d . . . . .
H35A H 0.980728 0.834854 0.695367 0.062 Uiso 1 1 calc R U . . .
H35B H 1.071929 0.920923 0.663462 0.062 Uiso 1 1 calc R U . . .
H35C H 0.976863 0.960002 0.705153 0.062 Uiso 1 1 calc R U . . .
O11 O 1.27632(13) 1.18021(14) 0.72409(11) 0.0355(3) Uani 1 1 d . . . . .
H11 H 1.246249 1.140438 0.753496 0.053 Uiso 1 1 calc R U . . .
C37 C 1.40020(19) 1.2040(2) 0.74813(15) 0.0353(5) Uani 1 1 d . . . . .
H37A H 1.435712 1.253477 0.715909 0.053 Uiso 1 1 calc R U . . .
H37B H 1.418026 1.133666 0.734105 0.053 Uiso 1 1 calc R U . . .
H37C H 1.433275 1.241621 0.811144 0.053 Uiso 1 1 calc R U . . .
O12 O 0.62196(17) 0.88981(15) 0.69450(11) 0.0462(4) Uani 1 1 d . . . . .
H12 H 0.585614 0.842751 0.645211 0.069 Uiso 1 1 calc R U . . .
C38 C 0.7013(3) 0.8492(2) 0.74184(18) 0.0518(7) Uani 1 1 d . . . . .
H38A H 0.756486 0.833995 0.708833 0.078 Uiso 1 1 calc R U . . .
H38B H 0.657032 0.779445 0.751705 0.078 Uiso 1 1 calc R U . . .
H38C H 0.746201 0.905512 0.798313 0.078 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 O1 2.0232(11) . ?
Co1 O1 2.0343(11) 2_766 ?
Co1 O3 2.1773(11) 2_766 ?
Co1 O2 2.1574(11) . ?
Co1 N2 2.1174(13) 2_766 ?
Co1 N1 2.1465(14) . ?
O1 C5 1.3441(18) . ?
O3 C16 1.2526(19) . ?
O2 C11 1.248(2) . ?
N2 C15 1.4780(19) . ?
N2 C12 1.4929(19) . ?
N2 C13 1.493(2) . ?
N1 C9 1.493(2) . ?
N1 C8 1.4869(19) . ?
N1 C10 1.4699(19) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C16 1.3200(19) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C11 1.321(2) . ?
C5 C6 1.421(2) . ?
C5 C4 1.415(2) . ?
C6 C8 1.515(2) . ?
C6 C7 1.397(2) . ?
C4 C12 1.515(2) . ?
C4 C3 1.401(2) . ?
C16 C15 1.517(2) . ?
C11 C10 1.517(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C14 1.531(2) 2_766 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.530(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C2 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.385(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C2 C1 1.510(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Co2 O4 2.0409(12) . ?
Co2 O4 2.0422(11) 2_767 ?
Co2 O6 2.1363(11) 2_767 ?
Co2 O5 2.1288(12) . ?
Co2 N5 2.1480(14) . ?
Co2 N6 2.1503(14) 2_767 ?
O4 C21 1.3423(18) . ?
O6 C28 1.247(2) . ?
O5 C32 1.253(2) . ?
N5 C31 1.476(2) . ?
N5 C29 1.487(2) . ?
N5 C30 1.496(2) . ?
N6 C24 1.497(2) . ?
N6 C27 1.474(2) . ?
N6 C25 1.491(2) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C28 1.318(2) . ?
C21 C22 1.418(2) . ?
C21 C20 1.413(2) . ?
C22 C23 1.400(2) . ?
C22 C29 1.515(2) . ?
N8 H8C 0.8800 . ?
N8 H8D 0.8800 . ?
N8 C32 1.314(2) . ?
C28 C27 1.518(2) . ?
C23 H23 0.9500 . ?
C23 C18 1.385(3) . ?
C20 C24 1.515(2) . ?
C20 C19 1.404(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.515(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C18 C19 1.390(3) . ?
C18 C17 1.521(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C19 H19 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C26 1.525(3) 2_767 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O8 C34 1.263(2) . ?
O7 C34 1.261(2) . ?
C34 C33 1.521(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O9 C36 1.284(3) . ?
O10 C36 1.255(3) . ?
C36 C35 1.531(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O11 H11 0.8400 . ?
O11 C37 1.405(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O12 H12 0.8400 . ?
O12 C38 1.392(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
O1 Co1 O1 82.87(5) . 2_766 ?
O1 Co1 O3 100.04(4) 2_766 2_766 ?
O1 Co1 O3 90.21(4) . 2_766 ?
O1 Co1 O2 91.43(4) 2_766 . ?
O1 Co1 O2 101.26(4) . . ?
O1 Co1 N2 165.11(5) . 2_766 ?
O1 Co1 N2 88.74(5) 2_766 2_766 ?
O1 Co1 N1 87.66(5) . . ?
O1 Co1 N1 163.39(5) 2_766 . ?
O2 Co1 O3 164.74(5) . 2_766 ?
N2 Co1 O3 79.13(4) 2_766 2_766 ?
N2 Co1 O2 91.18(5) 2_766 . ?
N2 Co1 N1 103.23(5) 2_766 . ?
N1 Co1 O3 93.58(5) . 2_766 ?
N1 Co1 O2 77.05(5) . . ?
Co1 O1 Co1 97.13(5) . 2_766 ?
C5 O1 Co1 130.54(10) . 2_766 ?
C5 O1 Co1 130.31(10) . . ?
C16 O3 Co1 111.34(9) . 2_766 ?
C11 O2 Co1 113.00(10) . . ?
C15 N2 Co1 105.86(9) . 2_766 ?
C15 N2 C12 110.85(12) . . ?
C15 N2 C13 109.92(12) . . ?
C12 N2 Co1 109.55(9) . 2_766 ?
C12 N2 C13 107.51(12) . . ?
C13 N2 Co1 113.19(10) . 2_766 ?
C9 N1 Co1 113.40(10) . . ?
C8 N1 Co1 108.44(10) . . ?
C8 N1 C9 109.64(12) . . ?
C10 N1 Co1 105.55(10) . . ?
C10 N1 C9 108.88(12) . . ?
C10 N1 C8 110.89(12) . . ?
H3A N3 H3B 120.0 . . ?
C16 N3 H3A 120.0 . . ?
C16 N3 H3B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C11 N4 H4A 120.0 . . ?
C11 N4 H4B 120.0 . . ?
O1 C5 C6 121.10(14) . . ?
O1 C5 C4 120.79(14) . . ?
C4 C5 C6 118.08(14) . . ?
C5 C6 C8 124.43(14) . . ?
C7 C6 C5 119.53(15) . . ?
C7 C6 C8 115.87(14) . . ?
C5 C4 C12 124.35(14) . . ?
C3 C4 C5 119.79(15) . . ?
C3 C4 C12 115.42(14) . . ?
O3 C16 N3 124.09(14) . . ?
O3 C16 C15 118.06(13) . . ?
N3 C16 C15 117.84(13) . . ?
O2 C11 N4 122.94(15) . . ?
O2 C11 C10 119.23(14) . . ?
N4 C11 C10 117.82(15) . . ?
N2 C15 C16 107.64(12) . . ?
N2 C15 H15A 110.2 . . ?
N2 C15 H15B 110.2 . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
N1 C9 C14 114.64(13) . 2_766 ?
H9A C9 H9B 107.6 . . ?
C14 C9 H9A 108.6 2_766 . ?
C14 C9 H9B 108.6 2_766 . ?
C9 C14 H14A 108.8 2_766 . ?
C9 C14 H14B 108.8 2_766 . ?
H14A C14 H14B 107.7 . . ?
C13 C14 C9 113.94(13) . 2_766 ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
N2 C12 C4 118.02(13) . . ?
N2 C12 H12A 107.8 . . ?
N2 C12 H12B 107.8 . . ?
C4 C12 H12A 107.8 . . ?
C4 C12 H12B 107.8 . . ?
H12A C12 H12B 107.1 . . ?
N2 C13 C14 116.30(13) . . ?
N2 C13 H13A 108.2 . . ?
N2 C13 H13B 108.2 . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
N1 C8 C6 116.18(13) . . ?
N1 C8 H8A 108.2 . . ?
N1 C8 H8B 108.2 . . ?
C6 C8 H8A 108.2 . . ?
C6 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C6 C7 H7 118.6 . . ?
C2 C7 C6 122.79(16) . . ?
C2 C7 H7 118.6 . . ?
C4 C3 H3 118.7 . . ?
C2 C3 C4 122.67(15) . . ?
C2 C3 H3 118.7 . . ?
N1 C10 C11 108.55(13) . . ?
N1 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C7 C2 C1 121.11(16) . . ?
C3 C2 C7 117.12(15) . . ?
C3 C2 C1 121.76(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 Co2 O4 82.63(5) . 2_767 ?
O4 Co2 O6 84.88(5) . 2_767 ?
O4 Co2 O6 96.73(5) 2_767 2_767 ?
O4 Co2 O5 95.23(5) 2_767 . ?
O4 Co2 O5 105.34(5) . . ?
O4 Co2 N5 89.54(5) . . ?
O4 Co2 N5 167.41(5) 2_767 . ?
O4 Co2 N6 87.79(5) 2_767 2_767 ?
O4 Co2 N6 159.88(5) . 2_767 ?
O6 Co2 N5 92.35(5) 2_767 . ?
O6 Co2 N6 78.69(5) 2_767 2_767 ?
O5 Co2 O6 165.18(5) . 2_767 ?
O5 Co2 N5 77.29(5) . . ?
O5 Co2 N6 93.09(5) . 2_767 ?
N5 Co2 N6 102.57(6) . 2_767 ?
Co2 O4 Co2 97.37(5) . 2_767 ?
C21 O4 Co2 131.31(10) . 2_767 ?
C21 O4 Co2 130.81(10) . . ?
C28 O6 Co2 114.62(10) . 2_767 ?
C32 O5 Co2 114.62(11) . . ?
C31 N5 Co2 105.97(10) . . ?
C31 N5 C29 110.46(13) . . ?
C31 N5 C30 108.48(14) . . ?
C29 N5 Co2 108.41(10) . . ?
C29 N5 C30 109.35(13) . . ?
C30 N5 Co2 114.11(11) . . ?
C24 N6 Co2 108.88(10) . 2_767 ?
C27 N6 Co2 106.95(10) . 2_767 ?
C27 N6 C24 111.18(13) . . ?
C27 N6 C25 110.50(13) . . ?
C25 N6 Co2 112.07(11) . 2_767 ?
C25 N6 C24 107.30(13) . . ?
H7A N7 H7B 120.0 . . ?
C28 N7 H7A 120.0 . . ?
C28 N7 H7B 120.0 . . ?
O4 C21 C22 120.62(15) . . ?
O4 C21 C20 121.11(14) . . ?
C20 C21 C22 118.26(14) . . ?
C21 C22 C29 124.49(14) . . ?
C23 C22 C21 119.46(16) . . ?
C23 C22 C29 115.86(15) . . ?
H8C N8 H8D 120.0 . . ?
C32 N8 H8C 120.0 . . ?
C32 N8 H8D 120.0 . . ?
O6 C28 N7 123.34(16) . . ?
O6 C28 C27 118.33(14) . . ?
N7 C28 C27 118.33(15) . . ?
C22 C23 H23 118.6 . . ?
C18 C23 C22 122.72(16) . . ?
C18 C23 H23 118.6 . . ?
C21 C20 C24 123.79(14) . . ?
C19 C20 C21 119.74(16) . . ?
C19 C20 C24 116.10(15) . . ?
N5 C31 H31A 110.1 . . ?
N5 C31 H31B 110.1 . . ?
N5 C31 C32 108.05(14) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
N6 C24 C20 117.02(13) . . ?
N6 C24 H24A 108.0 . . ?
N6 C24 H24B 108.0 . . ?
C20 C24 H24A 108.0 . . ?
C20 C24 H24B 108.0 . . ?
H24A C24 H24B 107.3 . . ?
O5 C32 N8 123.98(17) . . ?
O5 C32 C31 118.30(15) . . ?
N8 C32 C31 117.70(16) . . ?
C23 C18 C19 117.40(15) . . ?
C23 C18 C17 121.15(17) . . ?
C19 C18 C17 121.45(18) . . ?
N5 C29 C22 115.91(13) . . ?
N5 C29 H29A 108.3 . . ?
N5 C29 H29B 108.3 . . ?
C22 C29 H29A 108.3 . . ?
C22 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
N6 C27 C28 109.64(13) . . ?
N6 C27 H27A 109.7 . . ?
N6 C27 H27B 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C20 C19 H19 118.9 . . ?
C18 C19 C20 122.28(17) . . ?
C18 C19 H19 118.9 . . ?
N6 C25 H25A 108.4 . . ?
N6 C25 H25B 108.4 . . ?
N6 C25 C26 115.51(14) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
N5 C30 H30A 108.2 . . ?
N5 C30 H30B 108.2 . . ?
N5 C30 C26 116.38(14) . 2_767 ?
H30A C30 H30B 107.3 . . ?
C26 C30 H30A 108.2 2_767 . ?
C26 C30 H30B 108.2 2_767 . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C30 C26 C25 113.87(15) 2_767 . ?
C30 C26 H26A 108.8 2_767 . ?
C30 C26 H26B 108.8 2_767 . ?
H26A C26 H26B 107.7 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C34 C33 118.13(15) . . ?
O7 C34 O8 124.37(15) . . ?
O7 C34 C33 117.50(15) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O9 C36 C35 120.7(2) . . ?
O10 C36 O9 120.8(2) . . ?
O10 C36 C35 118.4(2) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 O11 H11 109.5 . . ?
O11 C37 H37A 109.5 . . ?
O11 C37 H37B 109.5 . . ?
O11 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O12 H12 109.5 . . ?
O12 C38 H38A 109.5 . . ?
O12 C38 H38B 109.5 . . ?
O12 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 C5 C6 -10.6(2) . . . . ?
Co1 O1 C5 C6 -170.59(10) 2_766 . . . ?
Co1 O1 C5 C4 171.76(10) . . . . ?
Co1 O1 C5 C4 11.8(2) 2_766 . . . ?
Co1 O3 C16 N3 160.44(13) 2_766 . . . ?
Co1 O3 C16 C15 -18.87(17) 2_766 . . . ?
Co1 O2 C11 N4 176.99(13) . . . . ?
Co1 O2 C11 C10 -1.89(18) . . . . ?
Co1 N2 C15 C16 -43.44(13) 2_766 . . . ?
Co1 N2 C12 C4 -61.17(15) 2_766 . . . ?
Co1 N2 C13 C14 34.08(16) 2_766 . . . ?
Co1 N1 C9 C14 35.91(16) . . . 2_766 ?
Co1 N1 C8 C6 64.45(15) . . . . ?
Co1 N1 C10 C11 42.01(14) . . . . ?
O1 C5 C6 C8 8.7(2) . . . . ?
O1 C5 C6 C7 -176.31(13) . . . . ?
O1 C5 C4 C12 -10.9(2) . . . . ?
O1 C5 C4 C3 177.02(13) . . . . ?
O3 C16 C15 N2 43.80(18) . . . . ?
O2 C11 C10 N1 -28.3(2) . . . . ?
N3 C16 C15 N2 -135.56(14) . . . . ?
N4 C11 C10 N1 152.72(15) . . . . ?
C5 C6 C8 N1 -41.7(2) . . . . ?
C5 C6 C7 C2 -1.7(2) . . . . ?
C5 C4 C12 N2 41.4(2) . . . . ?
C5 C4 C3 C2 0.2(2) . . . . ?
C6 C5 C4 C12 171.34(14) . . . . ?
C6 C5 C4 C3 -0.7(2) . . . . ?
C6 C7 C2 C3 1.1(2) . . . . ?
C6 C7 C2 C1 -178.06(15) . . . . ?
C4 C5 C6 C8 -173.61(14) . . . . ?
C4 C5 C6 C7 1.4(2) . . . . ?
C4 C3 C2 C7 -0.4(2) . . . . ?
C4 C3 C2 C1 178.81(15) . . . . ?
C15 N2 C12 C4 55.28(17) . . . . ?
C15 N2 C13 C14 -84.04(16) . . . . ?
C9 N1 C8 C6 -171.25(13) . . . . ?
C9 N1 C10 C11 -80.05(15) . . . . ?
C9 C14 C13 N2 -77.91(17) 2_766 . . . ?
C12 N2 C15 C16 -162.15(12) . . . . ?
C12 N2 C13 C14 155.21(13) . . . . ?
C12 C4 C3 C2 -172.53(14) . . . . ?
C13 N2 C15 C16 79.13(15) . . . . ?
C13 N2 C12 C4 175.44(13) . . . . ?
C8 N1 C9 C14 -85.45(16) . . . 2_766 ?
C8 N1 C10 C11 159.25(13) . . . . ?
C8 C6 C7 C2 173.75(14) . . . . ?
C7 C6 C8 N1 143.09(14) . . . . ?
C3 C4 C12 N2 -146.27(14) . . . . ?
C10 N1 C9 C14 153.08(13) . . . 2_766 ?
C10 N1 C8 C6 -51.00(18) . . . . ?
Co2 O4 C21 C22 171.59(11) 2_767 . . . ?
Co2 O4 C21 C22 1.8(2) . . . . ?
Co2 O4 C21 C20 -179.34(11) . . . . ?
Co2 O4 C21 C20 -9.5(2) 2_767 . . . ?
Co2 O6 C28 N7 -168.62(14) 2_767 . . . ?
Co2 O6 C28 C27 11.97(19) 2_767 . . . ?
Co2 O5 C32 N8 178.65(16) . . . . ?
Co2 O5 C32 C31 -3.2(2) . . . . ?
Co2 N5 C31 C32 -41.57(15) . . . . ?
Co2 N5 C29 C22 -64.99(15) . . . . ?
Co2 N5 C30 C26 -32.29(18) . . . 2_767 ?
Co2 N6 C24 C20 64.00(16) 2_767 . . . ?
Co2 N6 C27 C28 36.06(15) 2_767 . . . ?
Co2 N6 C25 C26 -41.38(18) 2_767 . . . ?
O4 C21 C22 C23 174.33(14) . . . . ?
O4 C21 C22 C29 -10.9(2) . . . . ?
O4 C21 C20 C24 11.4(2) . . . . ?
O4 C21 C20 C19 -175.95(15) . . . . ?
O6 C28 C27 N6 -33.7(2) . . . . ?
N5 C31 C32 O5 31.5(2) . . . . ?
N5 C31 C32 N8 -150.24(18) . . . . ?
N6 C25 C26 C30 81.25(19) . . . 2_767 ?
N7 C28 C27 N6 146.81(15) . . . . ?
C21 C22 C23 C18 3.6(2) . . . . ?
C21 C22 C29 N5 48.8(2) . . . . ?
C21 C20 C24 N6 -44.7(2) . . . . ?
C21 C20 C19 C18 -0.2(2) . . . . ?
C22 C21 C20 C24 -169.74(15) . . . . ?
C22 C21 C20 C19 2.9(2) . . . . ?
C22 C23 C18 C19 -0.8(2) . . . . ?
C22 C23 C18 C17 -179.93(16) . . . . ?
C23 C22 C29 N5 -136.17(15) . . . . ?
C23 C18 C19 C20 -0.9(3) . . . . ?
C20 C21 C22 C23 -4.6(2) . . . . ?
C20 C21 C22 C29 170.25(15) . . . . ?
C31 N5 C29 C22 50.72(18) . . . . ?
C31 N5 C30 C26 -150.16(15) . . . 2_767 ?
C24 N6 C27 C28 154.80(13) . . . . ?
C24 N6 C25 C26 -160.85(15) . . . . ?
C24 C20 C19 C18 173.04(15) . . . . ?
C29 N5 C31 C32 -158.80(14) . . . . ?
C29 N5 C30 C26 89.31(18) . . . 2_767 ?
C29 C22 C23 C18 -171.65(15) . . . . ?
C27 N6 C24 C20 -53.57(19) . . . . ?
C27 N6 C25 C26 77.79(18) . . . . ?
C19 C20 C24 N6 142.38(15) . . . . ?
C25 N6 C24 C20 -174.50(15) . . . . ?
C25 N6 C27 C28 -86.17(16) . . . . ?
C30 N5 C31 C32 81.36(16) . . . . ?
C30 N5 C29 C22 170.03(14) . . . . ?
C17 C18 C19 C20 178.20(16) . . . . ?

_platon_squeeze_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 0.219 0.360 0.231 30 2 ' '
2 0.500 1.000 0.000 198 54 ' '
3 0.780 0.640 0.769 30 2 ' '

_platon_squeeze_void_probe_radius 1.20
_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
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# start Validation Reply Form
_vrf_PLAT910_1121-co-z-exp_1588_sq 
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PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note  
RESPONSE: The missing FCF reflections below theta(min) were caused
by the high beamstop theta(min) limit set.
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_vrf_PLAT053_1121-co-z-exp_1588_sq 
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PROBLEM: Minimum Crystal Dimension Missing (or Error) ...     Please Check 
RESPONSE: ...
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_vrf_PLAT054_1121-co-z-exp_1588_sq 
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PROBLEM: Medium  Crystal Dimension Missing (or Error) ...     Please Check 
RESPONSE: ...
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_vrf_PLAT055_1121-co-z-exp_1588_sq 
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PROBLEM: Maximum Crystal Dimension Missing (or Error) ...     Please Check 
RESPONSE: ...
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_vrf_PLAT094_1121-co-z-exp_1588_sq 
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PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.32 Report
RESPONSE: ...
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_vrf_PLAT420_1121-co-z-exp_1588_sq 
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PROBLEM: D-H Bond Without Acceptor  N8       --H8D      .     Please Check 
RESPONSE: ...
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_vrf_PLAT906_1121-co-z-exp_1588_sq 
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PROBLEM: Large K Value in the Analysis of Variance ......      2.001 Check 
RESPONSE: ...
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_vrf_PLAT911_1121-co-z-exp_1588_sq 
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PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: ...
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_vrf_PLAT975_1121-co-z-exp_1588_sq 
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PROBLEM: Check Calcd Resid. Dens.  0.95Ang From O9      .       0.70 eA-3  
RESPONSE: ...
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# end Validation Reply Form
