# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_150k
_database_code_depnum_ccdc_archive 'CCDC 2296638'
loop_
_audit_author_name
_audit_author_address
'Yi-Fei Deng'
;SUSTech
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 Co N6, 2(Cl O4), H2 O, 2(C H4 O)'
_chemical_formula_sum            'C40 H42 Cl2 Co N6 O11'
_chemical_formula_weight         912.62
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8068(12)
_cell_length_b                   20.3436(17)
_cell_length_c                   14.7359(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.102(3)
_cell_angle_gamma                90
_cell_volume                     4136.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1316 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.7947.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_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  0.0465
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23511
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.738
_diffrn_reflns_theta_max         24.738
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6066
_reflns_number_total             7031
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.071
_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)+(0.0655P)²+15.5138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O11-C40
 1.52 with sigma of 0.02
 C39-O10
 1.52 with sigma of 0.02
 C40-O11
 1.6 with sigma of 0.02
 O10-C39
 1.6 with sigma of 0.02
2. Rigid bond restraints
 C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11) = Uanis(C12)
4. Others
 Sof(O1B)=1-FVAR(1)
 Sof(O1A)=FVAR(1)
5.a Free rotating group:
 O9(H9A,H9B)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
5.e Idealised tetrahedral OH refined as rotating group:
 O10(H10A), O11(H11A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.01348(3) 0.74817(2) 0.75486(3) 0.01303(16) Uani 1 1 d . . . . .
Cl1 Cl 1.17336(16) 0.53140(10) 0.25227(19) 0.1078(9) Uani 1 1 d . . . . .
Cl2 Cl 0.76902(7) 0.49558(5) 0.17327(7) 0.0267(3) Uani 1 1 d . . . . .
O1A O 1.2190(8) 0.5674(5) 0.1569(6) 0.079(4) Uani 0.456(11) 1 d . U P A 1
O1B O 1.1536(10) 0.4855(5) 0.3508(7) 0.118(5) Uani 0.544(11) 1 d . U P A 2
O2 O 1.2596(5) 0.5475(3) 0.2901(6) 0.134(3) Uani 1 1 d . . . . .
O3 O 1.0973(3) 0.57692(19) 0.2640(3) 0.0630(12) Uani 1 1 d . . . . .
O4 O 1.1525(5) 0.4764(2) 0.2120(5) 0.114(2) Uani 1 1 d . . . . .
O5 O 0.8364(3) 0.53908(18) 0.1335(3) 0.0485(9) Uani 1 1 d . . . . .
O6 O 0.8163(3) 0.46381(16) 0.2517(2) 0.0414(8) Uani 1 1 d . . . . .
O7 O 0.6872(2) 0.53225(16) 0.2029(3) 0.0443(9) Uani 1 1 d . . . . .
O8 O 0.7385(3) 0.44574(16) 0.1098(2) 0.0434(9) Uani 1 1 d . . . . .
O9 O 0.9278(3) 0.5494(2) 0.3613(3) 0.0589(11) Uani 1 1 d . . . . .
H9A H 0.9715 0.5631 0.3246 0.088 Uiso 1 1 d G . . . .
H9B H 0.8843 0.5304 0.3259 0.088 Uiso 1 1 d G . . . .
O10 O 0.8164(5) 0.6150(3) 0.4836(5) 0.0943(17) Uani 1 1 d D . . . .
H10A H 0.8432 0.6045 0.4354 0.141 Uiso 1 1 calc GR . . . .
O11 O 0.8441(3) 0.7507(3) 0.5142(4) 0.0786(15) Uani 1 1 d D . . . .
H11A H 0.8446 0.7097 0.5074 0.118 Uiso 1 1 calc GR . . . .
N1 N 1.0124(2) 0.69248(15) 0.8672(2) 0.0186(7) Uani 1 1 d . . . . .
N2 N 1.0010(2) 0.81559(15) 0.8402(2) 0.0155(7) Uani 1 1 d . . . . .
N3 N 1.0135(2) 0.81658(14) 0.6695(2) 0.0141(6) Uani 1 1 d . . . . .
N4 N 1.0347(2) 0.69422(15) 0.6437(2) 0.0174(7) Uani 1 1 d . . . . .
N5 N 0.8552(2) 0.73365(16) 0.7482(2) 0.0197(7) Uani 1 1 d . . . . .
N6 N 0.1763(2) 0.75193(15) 0.7648(2) 0.0176(7) Uani 1 1 d . . . . .
C1 C 1.0242(3) 0.6275(2) 0.8796(3) 0.0254(9) Uani 1 1 d . . . . .
H1 H 1.0364 0.6009 0.8282 0.030 Uiso 1 1 calc R . . . .
C2 C 1.0193(4) 0.5974(2) 0.9631(3) 0.0373(11) Uani 1 1 d . . . . .
H2 H 1.0295 0.5514 0.9688 0.045 Uiso 1 1 calc R . . . .
C3 C 0.9995(4) 0.6347(2) 1.0383(3) 0.0410(12) Uani 1 1 d . . . . .
H3 H 0.9948 0.6149 1.0963 0.049 Uiso 1 1 calc R . . . .
C4 C 0.9863(4) 0.7021(2) 1.0272(3) 0.0318(10) Uani 1 1 d . . . . .
H4 H 0.9724 0.7290 1.0777 0.038 Uiso 1 1 calc R . . . .
C5 C 0.9938(3) 0.72953(19) 0.9421(3) 0.0207(8) Uani 1 1 d . . . . .
C6 C 0.9885(3) 0.80097(19) 0.9240(3) 0.0186(8) Uani 1 1 d . . . . .
C7 C 0.9715(3) 0.84973(19) 0.9963(3) 0.0230(9) Uani 1 1 d . . . . .
C8 C 1.0462(4) 0.8905(2) 1.0287(3) 0.0310(10) Uani 1 1 d . . . . .
H8 H 1.1092 0.8864 1.0055 0.037 Uiso 1 1 calc R . . . .
C9 C 1.0284(4) 0.9369(2) 1.0948(3) 0.0414(13) Uani 1 1 d . . . . .
H9 H 1.0795 0.9643 1.1174 0.050 Uiso 1 1 calc R . . . .
C10 C 0.9373(4) 0.9433(2) 1.1276(3) 0.0438(12) Uani 1 1 d . U . . .
H10 H 0.9253 0.9758 1.1721 0.053 Uiso 1 1 calc R . . . .
C11 C 0.8634(4) 0.9031(2) 1.0966(3) 0.0411(8) Uani 1 1 d . U . . .
H11 H 0.8006 0.9077 1.1202 0.049 Uiso 1 1 calc R . . . .
C12 C 0.8799(4) 0.8563(3) 1.0313(3) 0.0411(8) Uani 1 1 d . U . . .
H12 H 0.8286 0.8284 1.0103 0.049 Uiso 1 1 calc R . . . .
C13 C 1.0052(3) 0.88368(18) 0.8058(3) 0.0200(8) Uani 1 1 d . . . . .
H13A H 1.0692 0.9033 0.8220 0.024 Uiso 1 1 calc R . . . .
H13B H 0.9545 0.9107 0.8336 0.024 Uiso 1 1 calc R . . . .
C14 C 0.9892(3) 0.88248(18) 0.7025(3) 0.0175(8) Uani 1 1 d . . . . .
H14A H 0.9208 0.8929 0.6861 0.021 Uiso 1 1 calc R . . . .
H14B H 1.0309 0.9158 0.6743 0.021 Uiso 1 1 calc R . . . .
C15 C 1.0414(3) 0.80434(18) 0.5891(2) 0.0165(8) Uani 1 1 d . . . . .
C16 C 1.0607(3) 0.85523(18) 0.5201(3) 0.0197(8) Uani 1 1 d . . . . .
C17 C 0.9853(3) 0.8889(2) 0.4747(3) 0.0261(9) Uani 1 1 d . . . . .
H17 H 0.9198 0.8783 0.4860 0.031 Uiso 1 1 calc R . . . .
C18 C 1.0068(4) 0.9376(2) 0.4133(3) 0.0325(10) Uani 1 1 d . . . . .
H18 H 0.9557 0.9603 0.3819 0.039 Uiso 1 1 calc R . . . .
C19 C 1.1017(4) 0.9535(2) 0.3971(3) 0.0357(11) Uani 1 1 d . . . . .
H19 H 1.1156 0.9872 0.3548 0.043 Uiso 1 1 calc R . . . .
C20 C 1.1767(4) 0.9207(2) 0.4422(3) 0.0370(11) Uani 1 1 d . . . . .
H20 H 1.2420 0.9320 0.4316 0.044 Uiso 1 1 calc R . . . .
C21 C 1.1563(3) 0.8714(2) 0.5029(3) 0.0319(10) Uani 1 1 d . . . . .
H21 H 1.2078 0.8482 0.5331 0.038 Uiso 1 1 calc R . . . .
C22 C 1.0566(3) 0.73340(18) 0.5718(3) 0.0185(8) Uani 1 1 d . . . . .
C23 C 1.0876(3) 0.7086(2) 0.4914(3) 0.0284(10) Uani 1 1 d . . . . .
H23 H 1.1030 0.7375 0.4433 0.034 Uiso 1 1 calc R . . . .
C24 C 1.0964(4) 0.6416(2) 0.4808(3) 0.0347(11) Uani 1 1 d . . . . .
H24 H 1.1190 0.6235 0.4260 0.042 Uiso 1 1 calc R . . . .
C25 C 1.0714(3) 0.6011(2) 0.5516(3) 0.0302(10) Uani 1 1 d . . . . .
H25 H 1.0746 0.5547 0.5454 0.036 Uiso 1 1 calc R . . . .
C26 C 1.0418(3) 0.62890(19) 0.6315(3) 0.0227(9) Uani 1 1 d . . . . .
H26 H 1.0257 0.6006 0.6800 0.027 Uiso 1 1 calc R . . . .
C27 C 0.7957(3) 0.7840(2) 0.7634(3) 0.0251(9) Uani 1 1 d . . . . .
H27 H 0.8234 0.8264 0.7721 0.030 Uiso 1 1 calc R . . . .
C28 C 0.6969(3) 0.7780(2) 0.7671(3) 0.0262(9) Uani 1 1 d . . . . .
H28 H 0.6581 0.8156 0.7778 0.031 Uiso 1 1 calc R . . . .
C29 C 0.8140(3) 0.6748(2) 0.7367(3) 0.0254(9) Uani 1 1 d . . . . .
H29 H 0.8546 0.6382 0.7254 0.030 Uiso 1 1 calc R . . . .
C30 C 0.7150(3) 0.6643(2) 0.7403(3) 0.0255(9) Uani 1 1 d . . . . .
H30 H 0.6895 0.6212 0.7327 0.031 Uiso 1 1 calc R . . . .
C31 C 0.6535(3) 0.71645(19) 0.7550(3) 0.0205(8) Uani 1 1 d . . . . .
C32 C 0.5484(3) 0.7079(2) 0.7593(3) 0.0211(8) Uani 1 1 d . . . . .
H32 H 0.5232 0.6645 0.7586 0.025 Uiso 1 1 calc R . . . .
C33 C 0.4862(3) 0.7579(2) 0.7642(3) 0.0220(9) Uani 1 1 d . . . . .
H33 H 0.5132 0.8008 0.7668 0.026 Uiso 1 1 calc R . . . .
C34 C 0.3804(3) 0.75330(19) 0.7660(3) 0.0198(8) Uani 1 1 d . . . . .
C35 C 0.3261(3) 0.8101(2) 0.7504(3) 0.0244(9) Uani 1 1 d . . . . .
H35 H 0.3577 0.8508 0.7400 0.029 Uiso 1 1 calc R . . . .
C36 C 0.2262(3) 0.80705(19) 0.7501(3) 0.0226(9) Uani 1 1 d . . . . .
H36 H 0.1907 0.8464 0.7389 0.027 Uiso 1 1 calc R . . . .
C37 C 0.3295(3) 0.6961(2) 0.7822(3) 0.0226(9) Uani 1 1 d . . . . .
H37 H 0.3632 0.6561 0.7942 0.027 Uiso 1 1 calc R . . . .
C38 C 0.2291(3) 0.69739(19) 0.7809(3) 0.0217(9) Uani 1 1 d . . . . .
H38 H 0.1957 0.6575 0.7919 0.026 Uiso 1 1 calc R . . . .
C39 C 0.8031(9) 0.5580(6) 0.5372(8) 0.152(5) Uani 1 1 d D . . . .
H39A H 0.7636 0.5260 0.5026 0.228 Uiso 1 1 calc GR . . . .
H39B H 0.7701 0.5700 0.5926 0.228 Uiso 1 1 calc GR . . . .
H39C H 0.8663 0.5385 0.5535 0.228 Uiso 1 1 calc GR . . . .
C40 C 0.7469(4) 0.7730(4) 0.5178(4) 0.0640(17) Uani 1 1 d D . . . .
H40A H 0.7401 0.8150 0.4856 0.096 Uiso 1 1 calc GR . . . .
H40B H 0.7300 0.7789 0.5813 0.096 Uiso 1 1 calc GR . . . .
H40C H 0.7033 0.7405 0.4890 0.096 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.007(3) . ?
Co1 N2 1.873(3) . ?
Co1 N3 1.876(3) . ?
Co1 N4 2.002(3) . ?
Co1 N5 2.204(3) . ?
Co1 N6 2.249(3) 1_655 ?
Cl1 O1A 1.724(8) . ?
Cl1 O1B 1.756(9) . ?
Cl1 O2 1.337(6) . ?
Cl1 O3 1.416(4) . ?
Cl1 O4 1.294(5) . ?
Cl2 O5 1.425(3) . ?
Cl2 O6 1.458(3) . ?
Cl2 O7 1.435(3) . ?
Cl2 O8 1.433(3) . ?
O9 H9A 0.8704 . ?
O9 H9B 0.8704 . ?
O10 H10A 0.8400 . ?
O10 C39 1.419(10) . ?
O11 H11A 0.8400 . ?
O11 C40 1.420(7) . ?
N1 C1 1.344(5) . ?
N1 C5 1.368(5) . ?
N2 C6 1.288(5) . ?
N2 C13 1.477(5) . ?
N3 C14 1.469(5) . ?
N3 C15 1.283(5) . ?
N4 C22 1.368(5) . ?
N4 C26 1.345(5) . ?
N5 C27 1.338(5) . ?
N5 C29 1.333(5) . ?
N6 Co1 2.249(3) 1_455 ?
N6 C36 1.337(5) . ?
N6 C38 1.344(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C5 C6 1.479(5) . ?
C6 C7 1.481(5) . ?
C7 C8 1.394(6) . ?
C7 C12 1.389(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(7) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.530(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.482(5) . ?
C15 C22 1.481(5) . ?
C16 C17 1.396(6) . ?
C16 C21 1.392(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.372(6) . ?
C28 H28 0.9500 . ?
C28 C31 1.397(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(6) . ?
C31 C32 1.465(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.335(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.464(6) . ?
C34 C35 1.392(6) . ?
C34 C37 1.386(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.386(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N1 Co1 N5 85.64(13) . . ?
N1 Co1 N6 90.16(12) . 1_655 ?
N2 Co1 N1 81.70(13) . . ?
N2 Co1 N3 84.82(13) . . ?
N2 Co1 N4 166.06(13) . . ?
N2 Co1 N5 90.72(13) . . ?
N2 Co1 N6 92.74(12) . 1_655 ?
N3 Co1 N1 166.49(13) . . ?
N3 Co1 N4 81.61(13) . . ?
N3 Co1 N5 95.40(12) . . ?
N3 Co1 N6 89.64(12) . 1_655 ?
N4 Co1 N1 111.80(13) . . ?
N4 Co1 N5 93.71(12) . . ?
N4 Co1 N6 84.03(12) . 1_655 ?
N5 Co1 N6 174.13(12) . 1_655 ?
O2 Cl1 O1A 83.6(6) . . ?
O2 Cl1 O1B 87.0(6) . . ?
O2 Cl1 O3 116.2(4) . . ?
O3 Cl1 O1A 96.7(4) . . ?
O3 Cl1 O1B 96.2(5) . . ?
O4 Cl1 O1A 94.3(5) . . ?
O4 Cl1 O1B 83.2(5) . . ?
O4 Cl1 O2 125.7(5) . . ?
O4 Cl1 O3 117.9(4) . . ?
O5 Cl2 O6 108.7(2) . . ?
O5 Cl2 O7 109.6(2) . . ?
O5 Cl2 O8 110.6(2) . . ?
O7 Cl2 O6 108.9(2) . . ?
O8 Cl2 O6 108.5(2) . . ?
O8 Cl2 O7 110.5(2) . . ?
H9A O9 H9B 104.4 . . ?
C39 O10 H10A 109.5 . . ?
C40 O11 H11A 109.5 . . ?
C1 N1 Co1 131.5(3) . . ?
C1 N1 C5 117.3(3) . . ?
C5 N1 Co1 111.2(2) . . ?
C6 N2 Co1 119.6(3) . . ?
C6 N2 C13 123.7(3) . . ?
C13 N2 Co1 116.8(2) . . ?
C14 N3 Co1 116.7(2) . . ?
C15 N3 Co1 118.8(3) . . ?
C15 N3 C14 124.3(3) . . ?
C22 N4 Co1 110.9(2) . . ?
C26 N4 Co1 131.6(3) . . ?
C26 N4 C22 117.0(3) . . ?
C27 N5 Co1 120.3(3) . . ?
C29 N5 Co1 122.9(3) . . ?
C29 N5 C27 116.6(3) . . ?
C36 N6 Co1 122.5(3) . 1_455 ?
C36 N6 C38 116.2(3) . . ?
C38 N6 Co1 121.2(3) . 1_455 ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 114.0(3) . . ?
C4 C5 C6 123.8(4) . . ?
N2 C6 C5 113.1(3) . . ?
N2 C6 C7 124.4(3) . . ?
C5 C6 C7 122.5(3) . . ?
C8 C7 C6 120.7(4) . . ?
C12 C7 C6 120.1(4) . . ?
C12 C7 C8 119.2(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.1(5) . . ?
C11 C12 H12 120.0 . . ?
N2 C13 H13A 110.0 . . ?
N2 C13 H13B 110.0 . . ?
N2 C13 C14 108.7(3) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
N3 C14 C13 108.5(3) . . ?
N3 C14 H14A 110.0 . . ?
N3 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N3 C15 C16 124.4(3) . . ?
N3 C15 C22 113.4(3) . . ?
C22 C15 C16 122.2(3) . . ?
C17 C16 C15 121.4(4) . . ?
C21 C16 C15 119.0(4) . . ?
C21 C16 C17 119.5(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
N4 C22 C15 113.5(3) . . ?
N4 C22 C23 122.7(4) . . ?
C23 C22 C15 123.9(4) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(4) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(4) . . ?
C26 C25 H25 120.3 . . ?
N4 C26 C25 122.9(4) . . ?
N4 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N5 C27 H27 118.1 . . ?
N5 C27 C28 123.8(4) . . ?
C28 C27 H27 118.1 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C31 119.8(4) . . ?
C31 C28 H28 120.1 . . ?
N5 C29 H29 118.3 . . ?
N5 C29 C30 123.4(4) . . ?
C30 C29 H29 118.3 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C28 C31 C32 121.4(4) . . ?
C30 C31 C28 116.5(4) . . ?
C30 C31 C32 122.1(4) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 C31 123.6(4) . . ?
C33 C32 H32 118.2 . . ?
C32 C33 H33 116.7 . . ?
C32 C33 C34 126.6(4) . . ?
C34 C33 H33 116.7 . . ?
C35 C34 C33 118.3(4) . . ?
C37 C34 C33 124.7(4) . . ?
C37 C34 C35 116.9(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
N6 C36 C35 123.9(4) . . ?
N6 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C34 C37 H37 120.2 . . ?
C34 C37 C38 119.7(4) . . ?
C38 C37 H37 120.2 . . ?
N6 C38 C37 123.6(4) . . ?
N6 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
O10 C39 H39A 109.5 . . ?
O10 C39 H39B 109.5 . . ?
O10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O11 C40 H40A 109.5 . . ?
O11 C40 H40B 109.5 . . ?
O11 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_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_250k
_database_code_depnum_ccdc_archive 'CCDC 2296640'
loop_
_audit_author_name
_audit_author_address
'Yi-Fei Deng'
;SUSTech
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H54 Co2 N10, 4(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C66 H62 Cl4 Co2 N10 O18'
_chemical_formula_weight         1542.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2660(18)
_cell_length_b                   17.777(2)
_cell_length_c                   15.553(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.877(6)
_cell_angle_gamma                90
_cell_volume                     3470.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    250.01
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_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  0.0555
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35504
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.752
_diffrn_reflns_theta_max         24.752
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      250.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5078
_reflns_number_total             5871
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0783
_refine_ls_restrained_S_all      1.084
_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)+(0.0917P)²+13.4536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2223
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32)
1.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
1.d Idealised tetrahedral OH refined as rotating group:
 O9(H9A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.44957(5) 0.64023(4) 0.34480(4) 0.0357(2) Uani 1 1 d . . . . .
N1 N 0.3797(3) 0.6175(2) 0.4370(3) 0.0405(10) Uani 1 1 d . . . . .
N2 N 0.3080(3) 0.6548(2) 0.2717(3) 0.0394(10) Uani 1 1 d . . . . .
N3 N 0.4790(3) 0.6402(3) 0.2353(3) 0.0422(10) Uani 1 1 d . . . . .
N4 N 0.6010(3) 0.6117(3) 0.3940(3) 0.0409(10) Uani 1 1 d . . . . .
N5 N 0.4788(3) 0.7533(2) 0.3875(3) 0.0405(10) Uani 1 1 d . . . . .
C1 C 0.4216(5) 0.6033(4) 0.5253(4) 0.0565(15) Uani 1 1 d . . . . .
H1 H 0.496039 0.598706 0.550180 0.068 Uiso 1 1 calc R U . . .
C2 C 0.3610(6) 0.5949(5) 0.5827(5) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.393946 0.584269 0.644690 0.087 Uiso 1 1 calc R U . . .
C3 C 0.2532(6) 0.6021(5) 0.5479(5) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.210877 0.598791 0.585970 0.089 Uiso 1 1 calc R U . . .
C4 C 0.2066(5) 0.6146(4) 0.4551(4) 0.0572(15) Uani 1 1 d . . . . .
H4 H 0.132174 0.617883 0.429138 0.069 Uiso 1 1 calc R U . . .
C5 C 0.2719(4) 0.6223(3) 0.4013(4) 0.0418(12) Uani 1 1 d . . . . .
C6 C 0.2325(4) 0.6399(3) 0.3035(4) 0.0388(11) Uani 1 1 d . . . . .
C7 C 0.1173(4) 0.6411(3) 0.2521(4) 0.0439(12) Uani 1 1 d . . . . .
C8 C 0.0592(5) 0.5747(4) 0.2457(5) 0.0598(16) Uani 1 1 d . . . . .
H8 H 0.093988 0.530318 0.272351 0.072 Uiso 1 1 calc R U . . .
C9 C -0.0491(6) 0.5740(5) 0.2005(5) 0.076(2) Uani 1 1 d . . . . .
H9 H -0.088505 0.529405 0.196664 0.091 Uiso 1 1 calc R U . . .
C10 C -0.0981(6) 0.6382(7) 0.1617(6) 0.090(3) Uani 1 1 d . . . . .
H10 H -0.171857 0.637602 0.130933 0.108 Uiso 1 1 calc R U . . .
C11 C -0.0420(6) 0.7051(6) 0.1661(6) 0.094(3) Uani 1 1 d . . . . .
H11 H -0.077074 0.749037 0.138274 0.113 Uiso 1 1 calc R U . . .
C12 C 0.0672(5) 0.7057(4) 0.2126(5) 0.0663(18) Uani 1 1 d . . . . .
H12 H 0.106332 0.750389 0.216776 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2951(4) 0.6792(4) 0.1783(4) 0.0564(16) Uani 1 1 d . . . . .
H13A H 0.290443 0.734189 0.174453 0.068 Uiso 1 1 calc R U . . .
H13B H 0.229136 0.658283 0.136330 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3876(5) 0.6530(4) 0.1523(4) 0.0597(17) Uani 1 1 d . . . . .
H14A H 0.369342 0.606173 0.117415 0.072 Uiso 1 1 calc R U . . .
H14B H 0.406059 0.690874 0.114133 0.072 Uiso 1 1 calc R U . . .
C15 C 0.5694(4) 0.6113(3) 0.2346(3) 0.0422(12) Uani 1 1 d . . . . .
C16 C 0.5961(4) 0.5890(4) 0.1525(4) 0.0482(14) Uani 1 1 d . . . . .
C17 C 0.6230(5) 0.5142(4) 0.1435(4) 0.0582(16) Uani 1 1 d . . . . .
H17 H 0.625310 0.479171 0.189369 0.070 Uiso 1 1 calc R U . . .
C18 C 0.6461(5) 0.4918(5) 0.0666(5) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.662547 0.441216 0.059891 0.087 Uiso 1 1 calc R U . . .
C19 C 0.6452(5) 0.5421(5) 0.0014(5) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.661806 0.526311 -0.050091 0.084 Uiso 1 1 calc R U . . .
C20 C 0.6202(5) 0.6156(5) 0.0097(4) 0.072(2) Uani 1 1 d . . . . .
H20 H 0.620340 0.650121 -0.036050 0.086 Uiso 1 1 calc R U . . .
C21 C 0.5945(5) 0.6400(4) 0.0856(4) 0.0597(17) Uani 1 1 d . . . . .
H21 H 0.576337 0.690566 0.090742 0.072 Uiso 1 1 calc R U . . .
C22 C 0.6444(4) 0.5984(3) 0.3263(4) 0.0438(12) Uani 1 1 d . . . . .
C23 C 0.7504(5) 0.5808(4) 0.3456(4) 0.0569(15) Uani 1 1 d . . . . .
H23 H 0.778361 0.571154 0.298323 0.068 Uiso 1 1 calc R U . . .
C24 C 0.8152(5) 0.5775(5) 0.4349(5) 0.070(2) Uani 1 1 d . . . . .
H24 H 0.888051 0.566567 0.448951 0.084 Uiso 1 1 calc R U . . .
C25 C 0.7733(5) 0.5901(5) 0.5027(4) 0.0670(19) Uani 1 1 d . . . . .
H25 H 0.816253 0.586944 0.563953 0.080 Uiso 1 1 calc R U . . .
C26 C 0.6656(4) 0.6079(4) 0.4795(4) 0.0533(14) Uani 1 1 d . . . . .
H26 H 0.637161 0.617647 0.526456 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5739(4) 0.7860(3) 0.4075(4) 0.0481(13) Uani 1 1 d . . . . .
H27 H 0.630014 0.758898 0.397728 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5936(5) 0.8577(3) 0.4420(4) 0.0520(14) Uani 1 1 d . . . . .
H28 H 0.662719 0.877703 0.456326 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4004(4) 0.7957(3) 0.3996(4) 0.0505(14) Uani 1 1 d . . . . .
H29 H 0.332045 0.774383 0.384593 0.061 Uiso 1 1 calc R U . . .
C30 C 0.4138(5) 0.8677(3) 0.4325(4) 0.0519(14) Uani 1 1 d . . . . .
H30 H 0.355835 0.894609 0.439256 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5141(4) 0.9007(3) 0.4558(4) 0.0427(12) Uani 1 1 d . . . . .
C32 C 0.5355(5) 0.9767(3) 0.4942(4) 0.0498(13) Uani 1 1 d . . . . .
H32 H 0.606450 0.993468 0.511933 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.04773(18) 0.6336(2) 0.66728(18) 0.1074(9) Uani 1 1 d . . . . .
O1 O -0.0340(6) 0.6366(7) 0.7040(6) 0.191(6) Uani 1 1 d . . . . .
O2 O 0.0368(10) 0.5607(7) 0.6287(10) 0.201(5) Uani 1 1 d . . . . .
O3 O 0.1398(9) 0.6421(17) 0.7172(7) 0.431(19) Uani 1 1 d . . . . .
O4 O 0.0282(8) 0.6627(7) 0.5765(8) 0.169(4) Uani 1 1 d . . . . .
Cl2 Cl 0.34506(13) 0.44775(9) 0.25631(10) 0.0588(4) Uani 1 1 d . . . . .
O5 O 0.3027(9) 0.4070(10) 0.3091(6) 0.266(9) Uani 1 1 d . . . . .
O6 O 0.3936(11) 0.3976(6) 0.2181(6) 0.216(7) Uani 1 1 d . . . . .
O7 O 0.4197(6) 0.4943(4) 0.3139(6) 0.149(4) Uani 1 1 d . . . . .
O8 O 0.2684(4) 0.4889(3) 0.1869(3) 0.0817(15) Uani 1 1 d . . . . .
C33 C 0.8747(10) 0.7717(8) 0.3591(9) 0.137(4) Uani 1 1 d . . . . .
H33A H 0.833297 0.744674 0.305008 0.205 Uiso 1 1 calc R U . . .
H33B H 0.932977 0.740291 0.394765 0.205 Uiso 1 1 calc R U . . .
H33C H 0.903026 0.817385 0.341521 0.205 Uiso 1 1 calc R U . . .
O9 O 0.8157(13) 0.7885(13) 0.4058(19) 0.42(2) Uani 1 1 d . . . . .
H9A H 0.754207 0.796495 0.371543 0.633 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 N1 1.985(4) . ?
Co1 N2 1.872(4) . ?
Co1 N3 1.867(4) . ?
Co1 N4 1.971(4) . ?
Co1 N5 2.113(4) . ?
N1 C1 1.328(7) . ?
N1 C5 1.359(7) . ?
N2 C6 1.280(7) . ?
N2 C13 1.473(7) . ?
N3 C14 1.474(7) . ?
N3 C15 1.309(7) . ?
N4 C22 1.374(7) . ?
N4 C26 1.330(7) . ?
N5 C27 1.332(7) . ?
N5 C29 1.345(7) . ?
C1 H1 0.9400 . ?
C1 C2 1.390(9) . ?
C2 H2 0.9400 . ?
C2 C3 1.362(10) . ?
C3 H3 0.9400 . ?
C3 C4 1.392(10) . ?
C4 H4 0.9400 . ?
C4 C5 1.392(8) . ?
C5 C6 1.473(8) . ?
C6 C7 1.478(7) . ?
C7 C8 1.395(8) . ?
C7 C12 1.369(9) . ?
C8 H8 0.9400 . ?
C8 C9 1.381(10) . ?
C9 H9 0.9400 . ?
C9 C10 1.355(13) . ?
C10 H10 0.9400 . ?
C10 C11 1.393(13) . ?
C11 H11 0.9400 . ?
C11 C12 1.393(10) . ?
C12 H12 0.9400 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.485(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.484(7) . ?
C15 C22 1.470(7) . ?
C16 C17 1.396(9) . ?
C16 C21 1.375(9) . ?
C17 H17 0.9400 . ?
C17 C18 1.385(9) . ?
C18 H18 0.9400 . ?
C18 C19 1.348(11) . ?
C19 H19 0.9400 . ?
C19 C20 1.364(12) . ?
C20 H20 0.9400 . ?
C20 C21 1.401(9) . ?
C21 H21 0.9400 . ?
C22 C23 1.375(8) . ?
C23 H23 0.9400 . ?
C23 C24 1.379(9) . ?
C24 H24 0.9400 . ?
C24 C25 1.359(9) . ?
C25 H25 0.9400 . ?
C25 C26 1.393(8) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C27 C28 1.374(8) . ?
C28 H28 0.9400 . ?
C28 C31 1.374(8) . ?
C29 H29 0.9400 . ?
C29 C30 1.369(8) . ?
C30 H30 0.9400 . ?
C30 C31 1.390(8) . ?
C31 C32 1.468(8) . ?
C32 C32 1.310(12) 3_676 ?
C32 H32 0.9400 . ?
Cl1 O1 1.380(8) . ?
Cl1 O2 1.415(13) . ?
Cl1 O3 1.226(10) . ?
Cl1 O4 1.446(11) . ?
Cl2 O5 1.347(8) . ?
Cl2 O6 1.345(8) . ?
Cl2 O7 1.376(6) . ?
Cl2 O8 1.423(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C33 O9 1.264(16) . ?
O9 H9A 0.8300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N5 92.75(17) . . ?
N2 Co1 N1 81.70(18) . . ?
N2 Co1 N4 165.41(18) . . ?
N2 Co1 N5 96.04(17) . . ?
N3 Co1 N1 160.69(19) . . ?
N3 Co1 N2 84.87(18) . . ?
N3 Co1 N4 82.35(18) . . ?
N3 Co1 N5 102.44(19) . . ?
N4 Co1 N1 108.81(18) . . ?
N4 Co1 N5 93.57(18) . . ?
C1 N1 Co1 130.4(4) . . ?
C1 N1 C5 117.9(5) . . ?
C5 N1 Co1 111.6(3) . . ?
C6 N2 Co1 119.6(4) . . ?
C6 N2 C13 125.9(5) . . ?
C13 N2 Co1 114.4(3) . . ?
C14 N3 Co1 116.3(3) . . ?
C15 N3 Co1 118.0(4) . . ?
C15 N3 C14 123.4(4) . . ?
C22 N4 Co1 112.0(3) . . ?
C26 N4 Co1 130.4(4) . . ?
C26 N4 C22 117.6(5) . . ?
C27 N5 Co1 123.5(4) . . ?
C27 N5 C29 116.1(5) . . ?
C29 N5 Co1 120.3(3) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(6) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(6) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.7(5) . . ?
N1 C5 C6 114.2(4) . . ?
C4 C5 C6 124.0(5) . . ?
N2 C6 C5 112.5(5) . . ?
N2 C6 C7 126.1(5) . . ?
C5 C6 C7 121.4(5) . . ?
C8 C7 C6 118.4(5) . . ?
C12 C7 C6 121.5(5) . . ?
C12 C7 C8 120.1(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(7) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(7) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(7) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(8) . . ?
C12 C11 H11 120.6 . . ?
C7 C12 C11 119.9(7) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N2 C13 H13A 109.8 . . ?
N2 C13 H13B 109.8 . . ?
N2 C13 C14 109.5(5) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N3 C14 C13 109.1(5) . . ?
N3 C14 H14A 109.9 . . ?
N3 C14 H14B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N3 C15 C16 125.9(5) . . ?
N3 C15 C22 112.8(4) . . ?
C22 C15 C16 121.2(4) . . ?
C17 C16 C15 118.7(6) . . ?
C21 C16 C15 121.7(6) . . ?
C21 C16 C17 119.6(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(7) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(7) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.0(7) . . ?
C16 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
N4 C22 C15 113.4(4) . . ?
N4 C22 C23 121.7(5) . . ?
C23 C22 C15 124.7(5) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(6) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(6) . . ?
C26 C25 H25 120.7 . . ?
N4 C26 C25 123.1(5) . . ?
N4 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
N5 C27 H27 118.6 . . ?
N5 C27 C28 122.9(5) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C31 121.1(5) . . ?
C31 C28 H28 119.4 . . ?
N5 C29 H29 117.9 . . ?
N5 C29 C30 124.3(5) . . ?
C30 C29 H29 117.9 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.3(5) . . ?
C31 C30 H30 120.4 . . ?
C28 C31 C30 116.3(5) . . ?
C28 C31 C32 121.2(5) . . ?
C30 C31 C32 122.4(5) . . ?
C31 C32 H32 117.1 . . ?
C32 C32 C31 125.9(7) 3_676 . ?
C32 C32 H32 117.1 3_676 . ?
O1 Cl1 O2 103.0(7) . . ?
O1 Cl1 O4 118.2(7) . . ?
O2 Cl1 O4 87.2(7) . . ?
O3 Cl1 O1 119.2(7) . . ?
O3 Cl1 O2 109.0(14) . . ?
O3 Cl1 O4 113.6(9) . . ?
O5 Cl2 O7 106.3(7) . . ?
O5 Cl2 O8 113.8(6) . . ?
O6 Cl2 O5 105.5(11) . . ?
O6 Cl2 O7 109.8(8) . . ?
O6 Cl2 O8 109.4(4) . . ?
O7 Cl2 O8 111.8(4) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
C33 O9 H9A 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 N1 C1 C2 174.1(6) . . . . ?
Co1 N1 C5 C4 -174.7(5) . . . . ?
Co1 N1 C5 C6 2.3(5) . . . . ?
Co1 N2 C6 C5 7.9(6) . . . . ?
Co1 N2 C6 C7 -173.6(4) . . . . ?
Co1 N2 C13 C14 26.1(7) . . . . ?
Co1 N3 C14 C13 12.0(7) . . . . ?
Co1 N3 C15 C16 164.1(5) . . . . ?
Co1 N3 C15 C22 -13.0(6) . . . . ?
Co1 N4 C22 C15 2.2(6) . . . . ?
Co1 N4 C22 C23 177.2(5) . . . . ?
Co1 N4 C26 C25 -176.6(5) . . . . ?
Co1 N5 C27 C28 -174.8(4) . . . . ?
Co1 N5 C29 C30 175.7(5) . . . . ?
N1 Co1 N2 C6 -5.4(4) . . . . ?
N1 Co1 N2 C13 177.9(4) . . . . ?
N1 Co1 N3 C14 47.9(8) . . . . ?
N1 Co1 N3 C15 -115.5(6) . . . . ?
N1 C1 C2 C3 -0.7(12) . . . . ?
N1 C5 C6 N2 -6.4(6) . . . . ?
N1 C5 C6 C7 175.0(4) . . . . ?
N2 Co1 N3 C14 1.9(4) . . . . ?
N2 Co1 N3 C15 -161.5(4) . . . . ?
N2 C6 C7 C8 119.5(6) . . . . ?
N2 C6 C7 C12 -61.5(8) . . . . ?
N2 C13 C14 N3 -23.2(8) . . . . ?
N3 Co1 N2 C6 160.6(4) . . . . ?
N3 Co1 N2 C13 -16.0(4) . . . . ?
N3 C15 C16 C17 -120.3(7) . . . . ?
N3 C15 C16 C21 59.3(8) . . . . ?
N3 C15 C22 N4 6.5(7) . . . . ?
N3 C15 C22 C23 -168.4(6) . . . . ?
N4 Co1 N2 C6 131.7(7) . . . . ?
N4 Co1 N2 C13 -44.9(9) . . . . ?
N4 Co1 N3 C14 174.8(5) . . . . ?
N4 Co1 N3 C15 11.4(4) . . . . ?
N4 C22 C23 C24 -1.0(10) . . . . ?
N5 Co1 N2 C6 -97.4(4) . . . . ?
N5 Co1 N2 C13 86.0(4) . . . . ?
N5 Co1 N3 C14 -93.2(4) . . . . ?
N5 Co1 N3 C15 103.4(4) . . . . ?
N5 C27 C28 C31 -1.5(9) . . . . ?
N5 C29 C30 C31 -0.3(10) . . . . ?
C1 N1 C5 C4 1.7(8) . . . . ?
C1 N1 C5 C6 178.6(5) . . . . ?
C1 C2 C3 C4 2.7(13) . . . . ?
C2 C3 C4 C5 -2.5(11) . . . . ?
C3 C4 C5 N1 0.3(9) . . . . ?
C3 C4 C5 C6 -176.4(6) . . . . ?
C4 C5 C6 N2 170.5(5) . . . . ?
C4 C5 C6 C7 -8.1(8) . . . . ?
C5 N1 C1 C2 -1.5(10) . . . . ?
C5 C6 C7 C8 -62.1(7) . . . . ?
C5 C6 C7 C12 116.8(6) . . . . ?
C6 N2 C13 C14 -150.2(6) . . . . ?
C6 C7 C8 C9 178.2(6) . . . . ?
C6 C7 C12 C11 -178.8(7) . . . . ?
C7 C8 C9 C10 0.7(11) . . . . ?
C8 C7 C12 C11 0.2(10) . . . . ?
C8 C9 C10 C11 0.0(13) . . . . ?
C9 C10 C11 C12 -0.6(13) . . . . ?
C10 C11 C12 C7 0.5(12) . . . . ?
C12 C7 C8 C9 -0.8(10) . . . . ?
C13 N2 C6 C5 -175.9(5) . . . . ?
C13 N2 C6 C7 2.6(8) . . . . ?
C14 N3 C15 C16 1.9(9) . . . . ?
C14 N3 C15 C22 -175.1(5) . . . . ?
C15 N3 C14 C13 174.4(6) . . . . ?
C15 C16 C17 C18 178.7(5) . . . . ?
C15 C16 C21 C20 -179.8(5) . . . . ?
C15 C22 C23 C24 173.5(6) . . . . ?
C16 C15 C22 N4 -170.7(5) . . . . ?
C16 C15 C22 C23 14.4(9) . . . . ?
C16 C17 C18 C19 1.5(10) . . . . ?
C17 C16 C21 C20 -0.2(9) . . . . ?
C17 C18 C19 C20 -0.7(10) . . . . ?
C18 C19 C20 C21 -0.4(10) . . . . ?
C19 C20 C21 C16 0.9(10) . . . . ?
C21 C16 C17 C18 -1.0(9) . . . . ?
C22 N4 C26 C25 -0.9(10) . . . . ?
C22 C15 C16 C17 56.5(7) . . . . ?
C22 C15 C16 C21 -123.8(6) . . . . ?
C22 C23 C24 C25 1.3(12) . . . . ?
C23 C24 C25 C26 -1.5(12) . . . . ?
C24 C25 C26 N4 1.3(12) . . . . ?
C26 N4 C22 C15 -174.3(5) . . . . ?
C26 N4 C22 C23 0.8(9) . . . . ?
C27 N5 C29 C30 -1.5(9) . . . . ?
C27 C28 C31 C30 -0.4(9) . . . . ?
C27 C28 C31 C32 178.9(6) . . . . ?
C28 C31 C32 C32 176.5(8) . . . 3_676 ?
C29 N5 C27 C28 2.4(8) . . . . ?
C29 C30 C31 C28 1.3(9) . . . . ?
C29 C30 C31 C32 -178.0(6) . . . . ?
C30 C31 C32 C32 -4.3(11) . . . 3_676 ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT415_250k                
;
PROBLEM: Short Inter D-H..H-X       H9A      ..H27      .       1.94 Ang.  
                                                      x,y,z  =      1_555 Check 
RESPONSE: This alert is generated due to the disorder of H9 atoms.
;
_vrf_PLAT420_250k                
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9A      .     Please Check
RESPONSE: This alert is generated due to the disorder of H9 atoms.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-100K
_database_code_depnum_ccdc_archive 'CCDC 2306702'
loop_
_audit_author_name
_audit_author_address
'Yi-Fei Deng'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H54 Co2 N10, 4(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C66 H62 Cl4 Co2 N10 O18'
_chemical_formula_weight         1542.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1227(11)
_cell_length_b                   14.6411(11)
_cell_length_c                   16.7951(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.193(3)
_cell_angle_gamma                90
_cell_volume                     3366.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6018
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.8285.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_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  0.0659
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17006
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.748
_diffrn_reflns_theta_max         24.748
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3998
_reflns_number_total             5732
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0808
_refine_ls_restrained_S_all      1.071
_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)+(0.0305P)²+19.8931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C32-C31
 1.45 with sigma of 0.02
2. Rigid bond restraints
 C32, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C32 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
4.d Idealised tetrahedral OH refined as rotating group:
 O9(H9A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73229(6) 0.66028(6) 0.13619(5) 0.0280(2) Uani 1 1 d . . . . .
N1 N 0.6266(4) 0.5709(4) 0.1177(3) 0.0266(12) Uani 1 1 d . . . . .
N2 N 0.6410(4) 0.7312(4) 0.1732(3) 0.0310(13) Uani 1 1 d . . . . .
N3 N 0.8108(4) 0.7633(4) 0.1585(3) 0.0300(13) Uani 1 1 d . . . . .
N4 N 0.8238(4) 0.6308(4) 0.0671(3) 0.0258(12) Uani 1 1 d . . . . .
N5 N 0.8055(4) 0.5948(4) 0.2450(3) 0.0343(13) Uani 1 1 d . . . . .
C1 C 0.6256(5) 0.4812(4) 0.1001(3) 0.0284(15) Uani 1 1 d . . . . .
H1 H 0.684434 0.453868 0.093916 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5441(5) 0.4269(5) 0.0905(4) 0.0301(15) Uani 1 1 d . . . . .
H2 H 0.546931 0.364104 0.077053 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4577(5) 0.4646(5) 0.1008(4) 0.0349(16) Uani 1 1 d . . . . .
H3 H 0.400415 0.428445 0.093857 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4570(5) 0.5569(5) 0.1215(4) 0.0317(16) Uani 1 1 d . . . . .
H4 H 0.399033 0.584602 0.129005 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5413(5) 0.6074(4) 0.1308(3) 0.0267(14) Uani 1 1 d . . . . .
C6 C 0.5524(5) 0.7028(5) 0.1589(3) 0.0299(16) Uani 1 1 d . . . . .
C7 C 0.4682(5) 0.7589(5) 0.1674(4) 0.0329(16) Uani 1 1 d . . . . .
C8 C 0.4513(6) 0.7747(9) 0.2443(5) 0.093(4) Uani 1 1 d . . . . .
H8 H 0.493835 0.750700 0.292479 0.112 Uiso 1 1 calc R U . . .
C9 C 0.3701(7) 0.8269(9) 0.2488(6) 0.108(5) Uani 1 1 d . . . . .
H9 H 0.355078 0.835798 0.300422 0.130 Uiso 1 1 calc R U . . .
C10 C 0.3109(7) 0.8661(7) 0.1787(6) 0.076(3) Uani 1 1 d . . . . .
H10 H 0.258776 0.905496 0.182530 0.092 Uiso 1 1 calc R U . . .
C11 C 0.3285(6) 0.8474(6) 0.1054(6) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.286193 0.870877 0.056869 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4072(6) 0.7946(5) 0.0998(5) 0.0442(19) Uani 1 1 d . . . . .
H12 H 0.418882 0.782978 0.047412 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6701(5) 0.8256(5) 0.1933(4) 0.0419(19) Uani 1 1 d . . . . .
H13A H 0.645211 0.846769 0.240366 0.050 Uiso 1 1 calc R U . . .
H13B H 0.643285 0.865828 0.145733 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7809(5) 0.8282(5) 0.2151(4) 0.0441(19) Uani 1 1 d . . . . .
H14A H 0.804545 0.890550 0.207488 0.053 Uiso 1 1 calc R U . . .
H14B H 0.807715 0.809527 0.272855 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8808(5) 0.7764(4) 0.1227(4) 0.0308(15) Uani 1 1 d . . . . .
C16 C 0.9421(5) 0.8596(5) 0.1324(4) 0.0401(18) Uani 1 1 d . . . . .
C17 C 0.9149(6) 0.9314(5) 0.0786(5) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.859580 0.926306 0.033372 0.066 Uiso 1 1 calc R U . . .
C18 C 0.9700(8) 1.0119(6) 0.0914(7) 0.079(3) Uani 1 1 d . . . . .
H18 H 0.950917 1.062419 0.055655 0.094 Uiso 1 1 calc R U . . .
C19 C 1.0519(8) 1.0181(8) 0.1558(8) 0.079(4) Uani 1 1 d . . . . .
H19 H 1.090234 1.072106 0.163560 0.095 Uiso 1 1 calc R U . . .
C20 C 1.0768(7) 0.9481(8) 0.2070(6) 0.073(3) Uani 1 1 d . . . . .
H20 H 1.132542 0.953666 0.251838 0.088 Uiso 1 1 calc R U . . .
C21 C 1.0245(6) 0.8676(6) 0.1974(5) 0.054(2) Uani 1 1 d . . . . .
H21 H 1.044502 0.818362 0.234550 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8895(4) 0.7001(4) 0.0676(4) 0.0278(15) Uani 1 1 d . . . . .
C23 C 0.9553(5) 0.6976(5) 0.0196(4) 0.0318(16) Uani 1 1 d . . . . .
H23 H 1.000945 0.745853 0.022204 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9547(5) 0.6244(5) -0.0328(4) 0.0334(16) Uani 1 1 d . . . . .
H24 H 0.999844 0.621197 -0.066336 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8869(5) 0.5565(5) -0.0349(4) 0.0352(17) Uani 1 1 d . . . . .
H25 H 0.883601 0.506224 -0.071212 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8227(4) 0.5617(4) 0.0166(4) 0.0272(14) Uani 1 1 d . . . . .
H26 H 0.776820 0.513903 0.015061 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8993(6) 0.5702(5) 0.2594(5) 0.0443(19) Uani 1 1 d . . . . .
H27 H 0.931158 0.573478 0.215818 0.053 Uiso 1 1 calc R U . . .
C28 C 0.9523(6) 0.5395(5) 0.3369(5) 0.053(2) Uani 1 1 d . . . . .
H28 H 1.019077 0.522788 0.345724 0.063 Uiso 1 1 calc R U . . .
C29 C 0.7632(6) 0.5861(5) 0.3083(4) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.696250 0.602263 0.299300 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8102(7) 0.5558(5) 0.3842(5) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.775384 0.550008 0.425723 0.069 Uiso 1 1 calc R U . . .
C31 C 0.9045(7) 0.5341(5) 0.4009(5) 0.054(2) Uani 1 1 d D U . . .
C32 C 0.9550(6) 0.5015(6) 0.4872(5) 0.060(2) Uani 1 1 d D U . . .
H32 H 0.915754 0.482808 0.522805 0.072 Uiso 1 1 calc R U . . .
Cl1 Cl 0.69491(13) 0.80148(12) 0.43485(11) 0.0400(5) Uani 1 1 d . . . . .
O1 O 0.7187(5) 0.8408(4) 0.5148(3) 0.0688(18) Uani 1 1 d . . . . .
O2 O 0.7835(4) 0.7739(4) 0.4148(3) 0.0516(14) Uani 1 1 d . . . . .
O3 O 0.6320(4) 0.7243(4) 0.4303(4) 0.0671(17) Uani 1 1 d . . . . .
O4 O 0.6468(3) 0.8714(3) 0.3781(3) 0.0425(12) Uani 1 1 d . . . . .
Cl2 Cl 0.65211(13) 0.77158(12) -0.07094(10) 0.0378(4) Uani 1 1 d . . . . .
O5 O 0.5616(4) 0.7829(4) -0.1305(3) 0.0575(16) Uani 1 1 d . . . . .
O6 O 0.6993(5) 0.8553(4) -0.0521(4) 0.078(2) Uani 1 1 d . . . . .
O7 O 0.6302(4) 0.7303(4) 0.0019(3) 0.0505(14) Uani 1 1 d . . . . .
O8 O 0.7127(4) 0.7093(3) -0.1022(3) 0.0422(13) Uani 1 1 d . . . . .
O9 O 0.7368(6) 0.9060(5) 0.6769(4) 0.087(2) Uani 1 1 d . . . . .
H9A H 0.729223 0.872069 0.635464 0.130 Uiso 1 1 calc R U . . .
C33 C 0.6818(8) 0.8724(7) 0.7290(5) 0.080(3) Uani 1 1 d . . . . .
H33A H 0.612086 0.879258 0.702691 0.120 Uiso 1 1 calc R U . . .
H33B H 0.697638 0.906691 0.780690 0.120 Uiso 1 1 calc R U . . .
H33C H 0.696879 0.807638 0.740249 0.120 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 N1 1.952(5) . ?
Co1 N2 1.876(5) . ?
Co1 N3 1.855(6) . ?
Co1 N4 1.985(5) . ?
Co1 N5 2.098(5) . ?
N1 C1 1.345(8) . ?
N1 C5 1.384(8) . ?
N2 C6 1.284(8) . ?
N2 C13 1.458(9) . ?
N3 C14 1.477(8) . ?
N3 C15 1.291(7) . ?
N4 C22 1.374(8) . ?
N4 C26 1.317(8) . ?
N5 C27 1.337(9) . ?
N5 C29 1.346(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(9) . ?
C5 C6 1.470(9) . ?
C6 C7 1.482(9) . ?
C7 C8 1.388(9) . ?
C7 C12 1.351(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.342(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(10) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.519(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.480(9) . ?
C15 C22 1.475(9) . ?
C16 C17 1.377(10) . ?
C16 C21 1.392(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.328(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.406(10) . ?
C28 H28 0.9500 . ?
C28 C31 1.405(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.360(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.331(11) . ?
C31 C32 1.527(10) . ?
C32 C32 1.238(16) 3_766 ?
C32 H32 0.9500 . ?
Cl1 O1 1.423(6) . ?
Cl1 O2 1.431(5) . ?
Cl1 O3 1.428(5) . ?
Cl1 O4 1.449(5) . ?
Cl2 O5 1.426(5) . ?
Cl2 O6 1.394(6) . ?
Cl2 O7 1.463(4) . ?
Cl2 O8 1.436(4) . ?
O9 H9A 0.8400 . ?
O9 C33 1.395(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
N1 Co1 N4 110.1(2) . . ?
N1 Co1 N5 91.5(2) . . ?
N2 Co1 N1 82.1(2) . . ?
N2 Co1 N4 155.9(2) . . ?
N2 Co1 N5 101.3(2) . . ?
N3 Co1 N1 166.7(2) . . ?
N3 Co1 N2 84.7(2) . . ?
N3 Co1 N4 81.5(2) . . ?
N3 Co1 N5 93.1(2) . . ?
N4 Co1 N5 99.1(2) . . ?
C1 N1 Co1 130.9(4) . . ?
C1 N1 C5 116.7(5) . . ?
C5 N1 Co1 112.2(4) . . ?
C6 N2 Co1 118.4(5) . . ?
C6 N2 C13 123.9(6) . . ?
C13 N2 Co1 115.1(4) . . ?
C14 N3 Co1 113.8(4) . . ?
C15 N3 Co1 121.0(4) . . ?
C15 N3 C14 125.2(6) . . ?
C22 N4 Co1 111.8(4) . . ?
C26 N4 Co1 129.6(4) . . ?
C26 N4 C22 118.2(5) . . ?
C27 N5 Co1 122.3(5) . . ?
C27 N5 C29 116.3(6) . . ?
C29 N5 Co1 120.8(5) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(6) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(6) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C6 112.9(6) . . ?
C4 C5 N1 122.4(6) . . ?
C4 C5 C6 124.6(6) . . ?
N2 C6 C5 113.0(6) . . ?
N2 C6 C7 124.8(6) . . ?
C5 C6 C7 122.2(6) . . ?
C8 C7 C6 120.6(7) . . ?
C12 C7 C6 119.6(5) . . ?
C12 C7 C8 119.8(7) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.3(8) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(8) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(8) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(9) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 121.3(7) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N2 C13 H13A 110.3 . . ?
N2 C13 H13B 110.3 . . ?
N2 C13 C14 107.2(6) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
N3 C14 C13 105.6(6) . . ?
N3 C14 H14A 110.6 . . ?
N3 C14 H14B 110.6 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.8 . . ?
N3 C15 C16 124.4(6) . . ?
N3 C15 C22 111.8(6) . . ?
C22 C15 C16 123.8(5) . . ?
C17 C16 C15 119.7(7) . . ?
C17 C16 C21 119.7(8) . . ?
C21 C16 C15 120.6(7) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(9) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(10) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(10) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.3(10) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.0(9) . . ?
C20 C21 H21 120.5 . . ?
N4 C22 C15 113.8(5) . . ?
C23 C22 N4 122.1(6) . . ?
C23 C22 C15 124.2(6) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.1(6) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(6) . . ?
C26 C25 H25 120.1 . . ?
N4 C26 C25 122.2(6) . . ?
N4 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N5 C27 H27 118.9 . . ?
N5 C27 C28 122.2(7) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 120.7 . . ?
C31 C28 C27 118.6(8) . . ?
C31 C28 H28 120.7 . . ?
N5 C29 H29 117.9 . . ?
N5 C29 C30 124.2(8) . . ?
C30 C29 H29 117.9 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(8) . . ?
C31 C30 H30 119.7 . . ?
C28 C31 C32 123.0(8) . . ?
C30 C31 C28 118.0(7) . . ?
C30 C31 C32 119.0(8) . . ?
C31 C32 H32 118.6 . . ?
C32 C32 C31 122.8(11) 3_766 . ?
C32 C32 H32 118.6 3_766 . ?
O1 Cl1 O2 108.6(4) . . ?
O1 Cl1 O3 111.7(4) . . ?
O1 Cl1 O4 107.4(3) . . ?
O2 Cl1 O4 109.9(3) . . ?
O3 Cl1 O2 109.4(3) . . ?
O3 Cl1 O4 109.8(3) . . ?
O5 Cl2 O7 107.3(3) . . ?
O5 Cl2 O8 109.2(3) . . ?
O6 Cl2 O5 110.7(4) . . ?
O6 Cl2 O7 111.2(4) . . ?
O6 Cl2 O8 110.3(3) . . ?
O8 Cl2 O7 108.1(3) . . ?
C33 O9 H9A 109.5 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 N1 C1 C2 178.5(4) . . . . ?
Co1 N1 C5 C4 -180.0(5) . . . . ?
Co1 N1 C5 C6 -2.6(6) . . . . ?
Co1 N2 C6 C5 12.7(7) . . . . ?
Co1 N2 C6 C7 -166.1(4) . . . . ?
Co1 N2 C13 C14 -25.2(7) . . . . ?
Co1 N3 C14 C13 -36.7(7) . . . . ?
Co1 N3 C15 C16 175.4(5) . . . . ?
Co1 N3 C15 C22 -1.8(7) . . . . ?
Co1 N4 C22 C15 3.7(6) . . . . ?
Co1 N4 C22 C23 -175.2(5) . . . . ?
Co1 N4 C26 C25 172.5(4) . . . . ?
Co1 N5 C27 C28 169.9(5) . . . . ?
Co1 N5 C29 C30 -170.9(6) . . . . ?
N1 Co1 N2 C6 -11.4(5) . . . . ?
N1 Co1 N2 C13 -173.7(5) . . . . ?
N1 Co1 N3 C14 28.2(12) . . . . ?
N1 Co1 N3 C15 -148.2(8) . . . . ?
N1 C1 C2 C3 -1.2(9) . . . . ?
N1 C5 C6 N2 -6.1(7) . . . . ?
N1 C5 C6 C7 172.7(5) . . . . ?
N2 Co1 N3 C14 19.3(5) . . . . ?
N2 Co1 N3 C15 -157.1(5) . . . . ?
N2 C6 C7 C8 -78.9(10) . . . . ?
N2 C6 C7 C12 101.4(8) . . . . ?
N2 C13 C14 N3 37.5(7) . . . . ?
N3 Co1 N2 C6 166.5(5) . . . . ?
N3 Co1 N2 C13 4.2(5) . . . . ?
N3 C15 C16 C17 -91.3(9) . . . . ?
N3 C15 C16 C21 85.9(9) . . . . ?
N3 C15 C22 N4 -1.5(8) . . . . ?
N3 C15 C22 C23 177.4(6) . . . . ?
N4 Co1 N2 C6 111.2(6) . . . . ?
N4 Co1 N2 C13 -51.0(8) . . . . ?
N4 Co1 N3 C14 179.5(5) . . . . ?
N4 Co1 N3 C15 3.1(5) . . . . ?
N4 C22 C23 C24 1.6(10) . . . . ?
N5 Co1 N2 C6 -101.4(5) . . . . ?
N5 Co1 N2 C13 96.3(5) . . . . ?
N5 Co1 N3 C14 -81.8(5) . . . . ?
N5 Co1 N3 C15 101.8(5) . . . . ?
N5 C27 C28 C31 0.5(11) . . . . ?
N5 C29 C30 C31 1.5(13) . . . . ?
C1 N1 C5 C4 -4.0(8) . . . . ?
C1 N1 C5 C6 173.3(5) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 N1 2.3(9) . . . . ?
C3 C4 C5 C6 -174.8(6) . . . . ?
C4 C5 C6 N2 171.2(6) . . . . ?
C4 C5 C6 C7 -10.0(9) . . . . ?
C5 N1 C1 C2 3.5(8) . . . . ?
C5 C6 C7 C8 102.5(9) . . . . ?
C5 C6 C7 C12 -77.3(8) . . . . ?
C6 N2 C13 C14 173.7(5) . . . . ?
C6 C7 C8 C9 -179.1(10) . . . . ?
C6 C7 C12 C11 -179.7(7) . . . . ?
C7 C8 C9 C10 -3.5(19) . . . . ?
C8 C7 C12 C11 0.6(13) . . . . ?
C8 C9 C10 C11 5.0(18) . . . . ?
C9 C10 C11 C12 -3.7(16) . . . . ?
C10 C11 C12 C7 1.0(14) . . . . ?
C12 C7 C8 C9 0.7(16) . . . . ?
C13 N2 C6 C5 173.3(5) . . . . ?
C13 N2 C6 C7 -5.5(9) . . . . ?
C14 N3 C15 C16 -0.6(11) . . . . ?
C14 N3 C15 C22 -177.8(6) . . . . ?
C15 N3 C14 C13 139.6(6) . . . . ?
C15 C16 C17 C18 176.0(7) . . . . ?
C15 C16 C21 C20 -176.5(6) . . . . ?
C15 C22 C23 C24 -177.2(6) . . . . ?
C16 C15 C22 N4 -178.7(6) . . . . ?
C16 C15 C22 C23 0.3(10) . . . . ?
C16 C17 C18 C19 1.8(13) . . . . ?
C17 C16 C21 C20 0.8(10) . . . . ?
C17 C18 C19 C20 -1.8(14) . . . . ?
C18 C19 C20 C21 1.3(14) . . . . ?
C19 C20 C21 C16 -0.8(12) . . . . ?
C21 C16 C17 C18 -1.3(11) . . . . ?
C22 N4 C26 C25 1.1(9) . . . . ?
C22 C15 C16 C17 85.5(8) . . . . ?
C22 C15 C16 C21 -97.3(8) . . . . ?
C22 C23 C24 C25 0.4(10) . . . . ?
C23 C24 C25 C26 -1.6(10) . . . . ?
C24 C25 C26 N4 0.9(10) . . . . ?
C26 N4 C22 C15 176.6(5) . . . . ?
C26 N4 C22 C23 -2.3(9) . . . . ?
C27 N5 C29 C30 1.0(11) . . . . ?
C27 C28 C31 C30 2.0(11) . . . . ?
C27 C28 C31 C32 179.8(7) . . . . ?
C28 C31 C32 C32 17.8(15) . . . 3_766 ?
C29 N5 C27 C28 -1.9(10) . . . . ?
C29 C30 C31 C28 -2.9(12) . . . . ?
C29 C30 C31 C32 179.2(7) . . . . ?
C30 C31 C32 C32 -164.4(11) . . . 3_766 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT430_3-100K              
;
PROBLEM: Short Inter D...A Contact  O7       ..N2       .       2.84 Ang.  
                                                      x,y,z  =      1_555 Check 
RESPONSE: This alert is generated due to the disorder in the structure.
;
####################################################################### 
# 
# 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_300k
_database_code_depnum_ccdc_archive 'CCDC 2296639'
loop_
_audit_author_name
_audit_author_address
'Yi-Fei Deng'
;SUSTech
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 Co N6, 2(Cl O4)'
_chemical_formula_sum            'C38 H34 Cl2 Co N6 O8'
_chemical_formula_weight         832.54
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7150(15)
_cell_length_b                   13.7858(13)
_cell_length_c                   16.3340(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.434(3)
_cell_angle_gamma                90
_cell_volume                     3845.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8979
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.6825.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_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  0.0610
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20784
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.752
_diffrn_reflns_theta_max         24.752
_diffrn_reflns_theta_min         2.806
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5338
_reflns_number_total             6515
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.033
_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)+(0.0983P)²+4.4976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl2-O8
 1.3 with sigma of 0.01
2. Rigid bond restraints
 C11A, C10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C10A \\sim C11A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C10B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18B) \\sim Ueq,
Uanis(C19B) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C21B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C7B)=Sof(C8B)=
 Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C16B)=Sof(C21B)=Sof(H21B)=Sof(C20B)=Sof(H20B)=
 Sof(C19B)=Sof(H19B)=Sof(C18B)=Sof(H18B)=Sof(C17B)=Sof(H17B)=Sof(O5B)=1-FVAR(1)
 Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=
 Sof(C8A)=Sof(H8A)=Sof(C7A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(O5A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C32(H32A,H32B), C33(H33A,H33B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C30(H30), C35(H35), C36(H36), C37(H37), C38(H38),
 C12A(H12A), C11A(H11A), C10A(H10A), C9A(H9A), C8A(H8A), C17A(H17A), C18A(H18A),
  C19A(H19A), C20A(H20A), C21A(H21A), C10B(H10B), C11B(H11B), C12B(H12B),
 C8B(H8B), C9B(H9B), C21B(H21B), C20B(H20B), C19B(H19B), C18B(H18B), C17B(H17B),
  C29(H29)
5.c Fitted hexagon refined as free rotating group:
 C12A(C11A,C10A,C9A,C8A,C7A), C16A(C17A,C18A,C19A,C20A,C21A), C10B(C11B,C12B,
 C7B,C8B,C9B), C16B(C21B,C20B,C19B,C18B,C17B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70657(3) 0.07725(3) 0.66503(3) 0.03224(18) Uani 1 1 d . . . . .
N1 N 0.64470(17) 0.0994(2) 0.7508(2) 0.0399(7) Uani 1 1 d . . . . .
N2 N 0.78810(17) 0.0598(2) 0.76525(19) 0.0372(7) Uani 1 1 d . . . . .
N3 N 0.78628(17) 0.0557(2) 0.60920(19) 0.0381(7) Uani 1 1 d . . . . .
N4 N 0.64108(18) 0.0864(2) 0.5436(2) 0.0411(7) Uani 1 1 d . . . . .
N5 N 0.72041(17) 0.2384(2) 0.6643(2) 0.0420(7) Uani 1 1 d . . . . .
N6 N 0.6846(2) 0.9148(2) 0.6672(2) 0.0429(7) Uani 1 1 d . . . . .
C1 C 0.5691(2) 0.1196(3) 0.7412(3) 0.0566(11) Uani 1 1 d . . . . .
H1 H 0.5361 0.1222 0.6865 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5379(3) 0.1366(4) 0.8077(4) 0.0762(15) Uani 1 1 d . . . . .
H2 H 0.4851 0.1520 0.7976 0.091 Uiso 1 1 calc R U . . .
C3 C 0.5840(3) 0.1309(5) 0.8887(4) 0.0802(16) Uani 1 1 d . . . . .
H3 H 0.5632 0.1413 0.9346 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6626(3) 0.1094(4) 0.9011(3) 0.0694(13) Uani 1 1 d . . . . .
H4 H 0.6958 0.1055 0.9558 0.083 Uiso 1 1 calc R U . . .
C5 C 0.6911(2) 0.0939(3) 0.8316(2) 0.0436(9) Uani 1 1 d . . . . .
C6 C 0.7732(2) 0.0685(3) 0.8373(2) 0.0444(9) Uani 1 1 d . . . . .
C13 C 0.8634(2) 0.0263(4) 0.7538(3) 0.0545(11) Uani 1 1 d . . . . .
H13A H 0.8714 -0.0411 0.7710 0.065 Uiso 1 1 calc R U . . .
H13B H 0.9055 0.0641 0.7898 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8654(2) 0.0361(4) 0.6641(3) 0.0589(11) Uani 1 1 d . . . . .
H14A H 0.9002 0.0887 0.6591 0.071 Uiso 1 1 calc R U . . .
H14B H 0.8855 -0.0233 0.6458 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7686(2) 0.0544(3) 0.5281(2) 0.0464(9) Uani 1 1 d . . . . .
C22 C 0.6849(2) 0.0750(3) 0.4879(2) 0.0482(10) Uani 1 1 d . . . . .
C23 C 0.6537(3) 0.0816(4) 0.4007(3) 0.0705(14) Uani 1 1 d . . . . .
H23 H 0.6851 0.0732 0.3637 0.085 Uiso 1 1 calc R U . . .
C24 C 0.5743(4) 0.1012(5) 0.3701(3) 0.0846(18) Uani 1 1 d . . . . .
H24 H 0.5516 0.1066 0.3120 0.102 Uiso 1 1 calc R U . . .
C25 C 0.5302(3) 0.1124(4) 0.4252(4) 0.0746(15) Uani 1 1 d . . . . .
H25 H 0.4769 0.1253 0.4055 0.089 Uiso 1 1 calc R U . . .
C26 C 0.5648(2) 0.1047(3) 0.5108(3) 0.0548(10) Uani 1 1 d . . . . .
H26 H 0.5335 0.1126 0.5479 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7889(2) 0.2841(3) 0.6880(3) 0.0578(11) Uani 1 1 d . . . . .
H27 H 0.8339 0.2467 0.7068 0.069 Uiso 1 1 calc R U . . .
C28 C 0.7973(3) 0.3823(3) 0.6866(3) 0.0646(13) Uani 1 1 d . . . . .
H28 H 0.8468 0.4099 0.7045 0.077 Uiso 1 1 calc R U . . .
C30 C 0.6610(3) 0.3945(3) 0.6349(3) 0.0641(13) Uani 1 1 d . . . . .
H30 H 0.6152 0.4304 0.6163 0.077 Uiso 1 1 calc R U . B .
C31 C 0.7323(3) 0.4411(3) 0.6586(3) 0.0504(10) Uani 1 1 d . . . . .
C32 C 0.7391(3) 0.5493(3) 0.6523(4) 0.0665(13) Uani 1 1 d . . . . .
H32A H 0.7918 0.5687 0.6827 0.080 Uiso 1 1 calc R U . . .
H32B H 0.7314 0.5668 0.5931 0.080 Uiso 1 1 calc R U . . .
C33 C 0.6823(4) 0.6042(3) 0.6868(4) 0.0836(18) Uani 1 1 d . . . . .
H33A H 0.6906 0.5867 0.7461 0.100 Uiso 1 1 calc R U . . .
H33B H 0.6299 0.5836 0.6569 0.100 Uiso 1 1 calc R U . . .
C34 C 0.6863(3) 0.7122(3) 0.6810(3) 0.0542(10) Uani 1 1 d . . . . .
C35 C 0.6970(3) 0.7582(3) 0.6102(3) 0.0638(12) Uani 1 1 d . . . . .
H35 H 0.7056 0.7221 0.5654 0.077 Uiso 1 1 calc R U . . .
C36 C 0.6950(3) 0.8577(3) 0.6060(3) 0.0557(11) Uani 1 1 d . . . . .
H36 H 0.7014 0.8869 0.5569 0.067 Uiso 1 1 calc R U . . .
C37 C 0.6748(3) 0.7707(3) 0.7440(3) 0.0634(12) Uani 1 1 d . . . . .
H37 H 0.6673 0.7433 0.7933 0.076 Uiso 1 1 calc R U . . .
C38 C 0.6744(3) 0.8703(3) 0.7350(3) 0.0537(10) Uani 1 1 d . . . . .
H38 H 0.6664 0.9082 0.7791 0.064 Uiso 1 1 calc R U . . .
C12A C 0.8780(9) 0.1131(9) 0.9636(8) 0.107(6) Uani 0.609(10) 1 d G . P A 1
H12A H 0.8775 0.1752 0.9412 0.128 Uiso 0.609(10) 1 calc R U P A 1
C11A C 0.9302(7) 0.0904(10) 1.0411(7) 0.125(6) Uani 0.609(10) 1 d G U P A 1
H11A H 0.9646 0.1373 1.0706 0.150 Uiso 0.609(10) 1 calc R U P A 1
C10A C 0.9309(5) -0.0024(11) 1.0747(5) 0.113(5) Uani 0.609(10) 1 d G U P A 1
H10A H 0.9658 -0.0175 1.1265 0.135 Uiso 0.609(10) 1 calc R U P A 1
C9A C 0.8794(5) -0.0725(9) 1.0307(6) 0.110(5) Uani 0.609(10) 1 d G . P A 1
H9A H 0.8799 -0.1345 1.0531 0.131 Uiso 0.609(10) 1 calc R U P A 1
C8A C 0.8273(7) -0.0498(9) 0.9532(7) 0.091(5) Uani 0.609(10) 1 d G . P A 1
H8A H 0.7928 -0.0967 0.9238 0.109 Uiso 0.609(10) 1 calc R U P A 1
C7A C 0.8265(9) 0.0430(10) 0.9196(7) 0.060(3) Uani 0.609(10) 1 d G . P A 1
C16A C 0.8204(6) 0.0219(6) 0.4756(6) 0.049(3) Uani 0.609(10) 1 d G . P A 1
C17A C 0.8146(6) -0.0694(7) 0.4382(7) 0.093(4) Uani 0.609(10) 1 d G . P A 1
H17A H 0.7774 -0.1134 0.4463 0.111 Uiso 0.609(10) 1 calc R U P A 1
C18A C 0.8644(6) -0.0950(8) 0.3888(7) 0.111(5) Uani 0.609(10) 1 d G . P A 1
H18A H 0.8605 -0.1561 0.3639 0.133 Uiso 0.609(10) 1 calc R U P A 1
C19A C 0.9200(5) -0.0293(9) 0.3768(6) 0.089(4) Uani 0.609(10) 1 d G . P A 1
H19A H 0.9534 -0.0464 0.3437 0.107 Uiso 0.609(10) 1 calc R U P A 1
C20A C 0.9259(5) 0.0619(8) 0.4141(6) 0.101(4) Uani 0.609(10) 1 d G . P A 1
H20A H 0.9631 0.1059 0.4061 0.121 Uiso 0.609(10) 1 calc R U P A 1
C21A C 0.8761(6) 0.0875(6) 0.4635(6) 0.083(3) Uani 0.609(10) 1 d G . P A 1
H21A H 0.8799 0.1486 0.4885 0.100 Uiso 0.609(10) 1 calc R U P A 1
C10B C 0.9519(9) 0.0614(15) 1.0716(8) 0.101(7) Uani 0.391(10) 1 d G U P A 2
H10B H 0.9903 0.0594 1.1230 0.121 Uiso 0.391(10) 1 calc R U P A 2
C11B C 0.9493(10) 0.1386(12) 1.0163(10) 0.135(11) Uani 0.391(10) 1 d G . P A 2
H11B H 0.9860 0.1883 1.0306 0.162 Uiso 0.391(10) 1 calc R U P A 2
C12B C 0.8918(12) 0.1417(13) 0.9394(10) 0.103(9) Uani 0.391(10) 1 d G . P A 2
H12B H 0.8901 0.1933 0.9024 0.124 Uiso 0.391(10) 1 calc R U P A 2
C7B C 0.8370(12) 0.0675(17) 0.9180(10) 0.075(8) Uani 0.391(10) 1 d G . P A 2
C8B C 0.8396(11) -0.0098(15) 0.9734(11) 0.106(9) Uani 0.391(10) 1 d G . P A 2
H8B H 0.8029 -0.0594 0.9590 0.127 Uiso 0.391(10) 1 calc R U P A 2
C9B C 0.8970(10) -0.0128(14) 1.0502(10) 0.098(7) Uani 0.391(10) 1 d G U P A 2
H9B H 0.8988 -0.0645 1.0873 0.117 Uiso 0.391(10) 1 calc R U P A 2
C16B C 0.8289(11) 0.0509(15) 0.4818(12) 0.063(5) Uani 0.391(10) 1 d G U P A 2
C21B C 0.8856(14) 0.1206(13) 0.4816(14) 0.128(9) Uani 0.391(10) 1 d G U P A 2
H21B H 0.8880 0.1769 0.5136 0.154 Uiso 0.391(10) 1 calc R U P A 2
C20B C 0.9387(12) 0.1062(14) 0.4335(15) 0.157(13) Uani 0.391(10) 1 d G U P A 2
H20B H 0.9766 0.1529 0.4334 0.188 Uiso 0.391(10) 1 calc R U P A 2
C19B C 0.9351(11) 0.0222(15) 0.3857(12) 0.093(7) Uani 0.391(10) 1 d G U P A 2
H19B H 0.9706 0.0125 0.3536 0.112 Uiso 0.391(10) 1 calc R U P A 2
C18B C 0.8784(12) -0.0475(14) 0.3859(13) 0.124(9) Uani 0.391(10) 1 d G U P A 2
H18B H 0.8761 -0.1038 0.3539 0.149 Uiso 0.391(10) 1 calc R U P A 2
C17B C 0.8254(10) -0.0331(14) 0.4339(14) 0.101(7) Uani 0.391(10) 1 d G U P A 2
H17B H 0.7874 -0.0798 0.4341 0.121 Uiso 0.391(10) 1 calc R U P A 2
C29 C 0.6575(2) 0.2956(3) 0.6386(3) 0.0606(12) Uani 1 1 d . . . B -1
H29 H 0.6084 0.2663 0.6224 0.073 Uiso 1 1 calc R U . B -1
Cl1 Cl 0.43343(7) 0.17330(14) 0.08848(8) 0.0828(5) Uani 1 1 d . . . . .
O1 O 0.4797(3) 0.1420(5) 0.1684(3) 0.139(2) Uani 1 1 d . . . . .
O2 O 0.4262(4) 0.2781(5) 0.0932(4) 0.141(2) Uani 1 1 d . . . . .
O4 O 0.3576(2) 0.1344(3) 0.0718(2) 0.0891(12) Uani 1 1 d . . . . .
O3 O 0.4676(3) 0.1551(6) 0.0226(3) 0.159(3) Uani 1 1 d . . . . .
Cl2 Cl 0.96065(11) -0.23998(13) 0.72966(13) 0.0988(5) Uani 1 1 d D . . . .
O6 O 0.8995(6) -0.2362(10) 0.7542(11) 0.341(10) Uani 1 1 d . . . . .
O7 O 0.9965(5) -0.1496(6) 0.7440(5) 0.188(3) Uani 1 1 d . . . . .
O8 O 0.9989(9) -0.3029(11) 0.7027(9) 0.464(15) Uani 1 1 d D . . . .
O5A O 0.9091(6) -0.2106(9) 0.6456(7) 0.166(5) Uani 0.609(10) 1 d . . P A 1
O5B O 1.0097(8) -0.2785(9) 0.8164(9) 0.119(6) Uani 0.391(10) 1 d . . P A 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 N1 2.018(3) . ?
Co1 N2 1.888(3) . ?
Co1 N3 1.897(3) . ?
Co1 N4 2.018(3) . ?
Co1 N5 2.235(3) . ?
Co1 N6 2.275(3) 1_545 ?
N1 C1 1.335(5) . ?
N1 C5 1.358(5) . ?
N2 C6 1.278(5) . ?
N2 C13 1.469(5) . ?
N3 C14 1.473(5) . ?
N3 C15 1.278(5) . ?
N4 C22 1.354(5) . ?
N4 C26 1.339(5) . ?
N5 C27 1.330(5) . ?
N5 C29 1.339(5) . ?
N6 Co1 2.275(3) 1_565 ?
N6 C36 1.324(5) . ?
N6 C38 1.318(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(6) . ?
C5 C6 1.476(6) . ?
C6 C7A 1.466(7) . ?
C6 C7B 1.491(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.482(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C22 1.481(6) . ?
C15 C16A 1.483(7) . ?
C15 C16B 1.465(15) . ?
C22 C23 1.387(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.348(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.364(6) . ?
C28 H28 0.9300 . ?
C28 C31 1.382(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(6) . ?
C30 C29 1.368(6) . ?
C31 C32 1.503(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.485(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.495(6) . ?
C34 C35 1.376(7) . ?
C34 C37 1.366(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.381(6) . ?
C38 H38 0.9300 . ?
C12A H12A 0.9300 . ?
C12A C11A 1.3900 . ?
C12A C7A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C7A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C10B H10B 0.9300 . ?
C10B C11B 1.3900 . ?
C10B C9B 1.3900 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9300 . ?
C12B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C8B H8B 0.9300 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9300 . ?
C16B C21B 1.3900 . ?
C16B C17B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C20B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C19B 1.3900 . ?
C19B H19B 0.9300 . ?
C19B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C18B C17B 1.3900 . ?
C17B H17B 0.9300 . ?
C29 H29 0.9300 . ?
Cl1 O1 1.411(4) . ?
Cl1 O2 1.454(6) . ?
Cl1 O4 1.404(4) . ?
Cl1 O3 1.390(5) . ?
Cl2 O6 1.252(11) . ?
Cl2 O7 1.390(8) . ?
Cl2 O8 1.250(7) . ?
Cl2 O5A 1.489(9) . ?
Cl2 O5B 1.545(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N5 86.21(12) . . ?
N1 Co1 N6 90.63(12) . 1_545 ?
N2 Co1 N1 81.32(13) . . ?
N2 Co1 N3 84.34(13) . . ?
N2 Co1 N4 165.30(13) . . ?
N2 Co1 N5 94.10(12) . . ?
N2 Co1 N6 87.45(12) . 1_545 ?
N3 Co1 N1 165.57(13) . . ?
N3 Co1 N4 81.03(13) . . ?
N3 Co1 N5 93.25(12) . . ?
N3 Co1 N6 90.33(13) . 1_545 ?
N4 Co1 N1 113.35(13) . . ?
N4 Co1 N5 88.15(11) . . ?
N4 Co1 N6 91.21(12) . 1_545 ?
N5 Co1 N6 176.22(12) . 1_545 ?
C1 N1 Co1 131.6(3) . . ?
C1 N1 C5 116.9(3) . . ?
C5 N1 Co1 111.5(2) . . ?
C6 N2 Co1 119.2(3) . . ?
C6 N2 C13 124.3(3) . . ?
C13 N2 Co1 116.1(2) . . ?
C14 N3 Co1 116.4(2) . . ?
C15 N3 Co1 119.5(3) . . ?
C15 N3 C14 124.0(3) . . ?
C22 N4 Co1 111.8(2) . . ?
C26 N4 Co1 131.3(3) . . ?
C26 N4 C22 116.9(4) . . ?
C27 N5 Co1 124.2(2) . . ?
C27 N5 C29 115.6(3) . . ?
C29 N5 Co1 120.2(3) . . ?
C36 N6 Co1 120.9(3) . 1_565 ?
C38 N6 Co1 122.2(3) . 1_565 ?
C38 N6 C36 115.8(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(4) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 113.9(3) . . ?
C4 C5 C6 123.8(4) . . ?
N2 C6 C5 114.0(3) . . ?
N2 C6 C7A 125.6(8) . . ?
N2 C6 C7B 121.3(11) . . ?
C5 C6 C7B 124.1(11) . . ?
C7A C6 C5 119.9(8) . . ?
N2 C13 H13A 109.4 . . ?
N2 C13 H13B 109.4 . . ?
N2 C13 C14 111.0(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N3 C14 C13 110.4(3) . . ?
N3 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C22 113.4(3) . . ?
N3 C15 C16A 125.8(6) . . ?
N3 C15 C16B 121.7(9) . . ?
C22 C15 C16A 120.1(5) . . ?
C16B C15 C22 124.0(9) . . ?
N4 C22 C15 114.2(3) . . ?
N4 C22 C23 122.7(4) . . ?
C23 C22 C15 123.1(4) . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.1(5) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(5) . . ?
C26 C25 H25 120.3 . . ?
N4 C26 C25 123.4(5) . . ?
N4 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N5 C27 H27 118.0 . . ?
N5 C27 C28 124.1(4) . . ?
C28 C27 H27 118.0 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C31 120.2(4) . . ?
C31 C28 H28 119.9 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(4) . . ?
C28 C31 C32 122.0(4) . . ?
C30 C31 C28 116.1(4) . . ?
C30 C31 C32 121.9(4) . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.8(4) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
C32 C33 C34 115.8(4) . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C35 C34 C33 122.2(4) . . ?
C37 C34 C33 121.4(4) . . ?
C37 C34 C35 116.3(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.2 . . ?
N6 C36 C35 124.3(4) . . ?
N6 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C34 C37 H37 119.9 . . ?
C34 C37 C38 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
N6 C38 C37 123.6(4) . . ?
N6 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C12A C7A C6 118.7(7) . . ?
C8A C7A C6 121.3(7) . . ?
C8A C7A C12A 120.0 . . ?
C17A C16A C15 122.9(5) . . ?
C17A C16A C21A 120.0 . . ?
C21A C16A C15 117.1(5) . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B C11B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C12B C7B C6 122.0(12) . . ?
C12B C7B C8B 120.0 . . ?
C8B C7B C6 118.0(12) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C21B C16B C15 127.2(13) . . ?
C21B C16B C17B 120.0 . . ?
C17B C16B C15 112.8(13) . . ?
C16B C21B H21B 120.0 . . ?
C20B C21B C16B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
N5 C29 C30 123.8(4) . . ?
N5 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
O1 Cl1 O2 107.0(4) . . ?
O4 Cl1 O1 110.7(3) . . ?
O4 Cl1 O2 107.2(3) . . ?
O3 Cl1 O1 113.3(3) . . ?
O3 Cl1 O2 106.4(4) . . ?
O3 Cl1 O4 111.8(3) . . ?
O6 Cl2 O7 107.7(8) . . ?
O6 Cl2 O5A 85.0(8) . . ?
O6 Cl2 O5B 92.5(9) . . ?
O7 Cl2 O5A 93.0(6) . . ?
O7 Cl2 O5B 91.9(6) . . ?
O8 Cl2 O6 137.5(13) . . ?
O8 Cl2 O7 114.5(11) . . ?
O8 Cl2 O5A 96.9(8) . . ?
O8 Cl2 O5B 81.9(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -177.0(4) . . . . ?
Co1 N1 C5 C4 178.0(4) . . . . ?
Co1 N1 C5 C6 -2.9(4) . . . . ?
Co1 N2 C6 C5 -1.1(4) . . . . ?
Co1 N2 C6 C7A 170.1(6) . . . . ?
Co1 N2 C6 C7B -172.5(10) . . . . ?
Co1 N2 C13 C14 14.0(5) . . . . ?
Co1 N3 C14 C13 6.6(5) . . . . ?
Co1 N3 C15 C22 2.4(5) . . . . ?
Co1 N3 C15 C16A -168.6(5) . . . . ?
Co1 N3 C15 C16B 171.8(10) . . . . ?
Co1 N4 C22 C15 2.6(4) . . . . ?
Co1 N4 C22 C23 -177.7(4) . . . . ?
Co1 N4 C26 C25 177.0(4) . . . . ?
Co1 N5 C27 C28 179.2(4) . . . . ?
Co1 N5 C29 C30 -178.8(4) . . . . ?
Co1 N6 C36 C35 167.6(4) 1_565 . . . ?
Co1 N6 C38 C37 -168.0(4) 1_565 . . . ?
N1 Co1 N2 C6 -0.4(3) . . . . ?
N1 Co1 N2 C13 173.2(3) . . . . ?
N1 Co1 N3 C14 7.2(7) . . . . ?
N1 Co1 N3 C15 -175.9(4) . . . . ?
N1 C1 C2 C3 -1.7(8) . . . . ?
N1 C5 C6 N2 2.8(5) . . . . ?
N1 C5 C6 C7A -169.0(6) . . . . ?
N1 C5 C6 C7B 173.8(11) . . . . ?
N2 Co1 N3 C14 0.8(3) . . . . ?
N2 Co1 N3 C15 177.7(3) . . . . ?
N2 C6 C7A C12A 89.5(10) . . . . ?
N2 C6 C7A C8A -89.3(11) . . . . ?
N2 C6 C7B C12B 67.6(16) . . . . ?
N2 C6 C7B C8B -113.7(11) . . . . ?
N2 C13 C14 N3 -12.6(6) . . . . ?
N3 Co1 N2 C6 178.0(3) . . . . ?
N3 Co1 N2 C13 -8.5(3) . . . . ?
N3 C15 C22 N4 -3.3(5) . . . . ?
N3 C15 C22 C23 177.0(4) . . . . ?
N3 C15 C16A C17A 100.0(8) . . . . ?
N3 C15 C16A C21A -80.8(8) . . . . ?
N3 C15 C16B C21B -63.5(15) . . . . ?
N3 C15 C16B C17B 116.7(11) . . . . ?
N4 Co1 N2 C6 -176.5(4) . . . . ?
N4 Co1 N2 C13 -2.9(6) . . . . ?
N4 Co1 N3 C14 -177.8(3) . . . . ?
N4 Co1 N3 C15 -0.8(3) . . . . ?
N4 C22 C23 C24 0.3(7) . . . . ?
N5 Co1 N2 C6 85.1(3) . . . . ?
N5 Co1 N2 C13 -101.3(3) . . . . ?
N5 Co1 N3 C14 94.6(3) . . . . ?
N5 Co1 N3 C15 -88.5(3) . . . . ?
N5 C27 C28 C31 -0.5(8) . . . . ?
N6 Co1 N2 C6 -91.4(3) 1_545 . . . ?
N6 Co1 N2 C13 82.1(3) 1_545 . . . ?
N6 Co1 N3 C14 -86.6(3) 1_545 . . . ?
N6 Co1 N3 C15 90.3(3) 1_545 . . . ?
C1 N1 C5 C4 -0.8(6) . . . . ?
C1 N1 C5 C6 178.3(4) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C3 C4 C5 N1 0.3(8) . . . . ?
C3 C4 C5 C6 -178.6(5) . . . . ?
C4 C5 C6 N2 -178.2(4) . . . . ?
C4 C5 C6 C7A 10.0(8) . . . . ?
C4 C5 C6 C7B -7.2(12) . . . . ?
C5 N1 C1 C2 1.5(7) . . . . ?
C5 C6 C7A C12A -99.7(8) . . . . ?
C5 C6 C7A C8A 81.5(10) . . . . ?
C5 C6 C7B C12B -102.8(13) . . . . ?
C5 C6 C7B C8B 75.8(14) . . . . ?
C6 N2 C13 C14 -172.8(4) . . . . ?
C6 C7B C8B C9B -179(2) . . . . ?
C13 N2 C6 C5 -174.1(4) . . . . ?
C13 N2 C6 C7A -2.9(9) . . . . ?
C13 N2 C6 C7B 14.5(12) . . . . ?
C14 N3 C15 C22 179.1(4) . . . . ?
C14 N3 C15 C16A 8.1(7) . . . . ?
C14 N3 C15 C16B -11.6(11) . . . . ?
C15 N3 C14 C13 -170.2(4) . . . . ?
C15 C22 C23 C24 180.0(5) . . . . ?
C15 C16A C17A C18A 179.2(9) . . . . ?
C15 C16A C21A C20A -179.3(9) . . . . ?
C15 C16B C21B C20B -179.8(17) . . . . ?
C15 C16B C17B C18B 179.8(15) . . . . ?
C22 N4 C26 C25 -0.2(6) . . . . ?
C22 C15 C16A C17A -70.5(8) . . . . ?
C22 C15 C16A C21A 108.7(7) . . . . ?
C22 C15 C16B C21B 104.7(14) . . . . ?
C22 C15 C16B C17B -75.1(14) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C23 C24 C25 C26 0.3(9) . . . . ?
C24 C25 C26 N4 0.0(8) . . . . ?
C26 N4 C22 C15 -179.7(4) . . . . ?
C26 N4 C22 C23 0.0(6) . . . . ?
C27 N5 C29 C30 1.0(7) . . . . ?
C27 C28 C31 C30 1.3(8) . . . . ?
C27 C28 C31 C32 -177.2(5) . . . . ?
C28 C31 C32 C33 -134.9(6) . . . . ?
C30 C31 C32 C33 46.7(7) . . . . ?
C31 C30 C29 N5 -0.3(8) . . . . ?
C31 C32 C33 C34 -179.3(5) . . . . ?
C32 C33 C34 C35 41.0(8) . . . . ?
C32 C33 C34 C37 -142.9(6) . . . . ?
C33 C34 C35 C36 175.7(5) . . . . ?
C33 C34 C37 C38 -176.3(5) . . . . ?
C34 C35 C36 N6 1.2(8) . . . . ?
C34 C37 C38 N6 0.0(8) . . . . ?
C35 C34 C37 C38 0.0(7) . . . . ?
C36 N6 C38 C37 0.5(7) . . . . ?
C37 C34 C35 C36 -0.6(7) . . . . ?
C38 N6 C36 C35 -1.2(7) . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
C11A C12A C7A C6 -178.8(14) . . . . ?
C11A C12A C7A C8A 0.0 . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C10A C9A C8A C7A 0.0 . . . . ?
C9A C8A C7A C6 178.8(15) . . . . ?
C9A C8A C7A C12A 0.0 . . . . ?
C7A C12A C11A C10A 0.0 . . . . ?
C16A C15 C22 N4 168.3(5) . . . . ?
C16A C15 C22 C23 -11.4(7) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C11B C10B C9B C8B 0.0 . . . . ?
C11B C12B C7B C6 179(2) . . . . ?
C11B C12B C7B C8B 0.0 . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C16B C15 C22 N4 -172.3(10) . . . . ?
C16B C15 C22 C23 7.9(12) . . . . ?
C16B C21B C20B C19B 0.0 . . . . ?
C21B C16B C17B C18B 0.0 . . . . ?
C21B C20B C19B C18B 0.0 . . . . ?
C20B C19B C18B C17B 0.0 . . . . ?
C19B C18B C17B C16B 0.0 . . . . ?
C17B C16B C21B C20B 0.0 . . . . ?
C29 N5 C27 C28 -0.6(7) . . . . ?
C29 C30 C31 C28 -0.9(8) . . . . ?
C29 C30 C31 C32 177.5(5) . . . . ?

_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_250k_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2296641'
loop_
_audit_author_name
_audit_author_address
'Yi-Fei Deng'
;SUSTech
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H56 Co2 N10, 4(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C66 H64 Cl4 Co2 N10 O18'
_chemical_formula_weight         1544.93
_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                   40.420(5)
_cell_length_b                   7.1577(9)
_cell_length_c                   24.126(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.011(4)
_cell_angle_gamma                90
_cell_volume                     6741.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    250.19
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1256 before and 0.0831 after correction.
The Ratio of minimum to maximum transmission is 0.8599.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_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  0.0891
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15267
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.698
_diffrn_reflns_theta_max         24.698
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_temperature      250.19
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4194
_reflns_number_total             5602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.053
_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)+(0.1013P)²+3.7402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3.a Riding coordinates:
 O9(H9A), C33(H33A,H33B,H33C)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38528(2) 0.28747(7) 0.44605(2) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.42546(9) 0.4270(5) 0.49154(14) 0.0325(8) Uani 1 1 d . . . . .
N2 N 0.39335(8) 0.1481(4) 0.51393(13) 0.0282(7) Uani 1 1 d . . . . .
N3 N 0.35110(8) 0.1130(4) 0.41698(13) 0.0271(7) Uani 1 1 d . . . . .
N4 N 0.37610(9) 0.3529(4) 0.36287(13) 0.0304(8) Uani 1 1 d . . . . .
N5 N 0.34773(9) 0.4696(4) 0.46639(14) 0.0312(8) Uani 1 1 d . . . . .
C1 C 0.44088(12) 0.5809(6) 0.4793(2) 0.0432(11) Uani 1 1 d . . . . .
H1 H 0.431610 0.639207 0.443792 0.052 Uiso 1 1 calc R U . . .
C2 C 0.46949(14) 0.6592(7) 0.5155(2) 0.0542(13) Uani 1 1 d . U . . .
H2 H 0.479497 0.766980 0.504565 0.065 Uiso 1 1 calc R U . . .
C3 C 0.48317(13) 0.5774(7) 0.5679(2) 0.0533(12) Uani 1 1 d . U . . .
H3 H 0.503086 0.626187 0.593001 0.064 Uiso 1 1 calc R U . . .
C4 C 0.46710(12) 0.4211(6) 0.5834(2) 0.0444(11) Uani 1 1 d . U . . .
H4 H 0.475493 0.364851 0.619480 0.053 Uiso 1 1 calc R U . . .
C5 C 0.43856(10) 0.3504(6) 0.54444(17) 0.0321(9) Uani 1 1 d . U . . .
C6 C 0.41920(10) 0.1862(5) 0.55605(17) 0.0311(9) Uani 1 1 d . . . . .
C7 C 0.42883(11) 0.0819(6) 0.61072(17) 0.0360(10) Uani 1 1 d . . . . .
C8 C 0.45964(12) -0.0170(7) 0.62694(19) 0.0459(11) Uani 1 1 d . . . . .
H8 H 0.475171 -0.014318 0.603918 0.055 Uiso 1 1 calc R U . . .
C9 C 0.46701(15) -0.1196(9) 0.6776(2) 0.0669(16) Uani 1 1 d . . . . .
H9 H 0.487645 -0.186911 0.688713 0.080 Uiso 1 1 calc R U . . .
C10 C 0.44473(18) -0.1241(11) 0.7115(2) 0.081(2) Uani 1 1 d . . . . .
H10 H 0.449716 -0.197615 0.744899 0.097 Uiso 1 1 calc R U . . .
C11 C 0.41485(16) -0.0208(10) 0.6968(2) 0.0735(18) Uani 1 1 d . . . . .
H11 H 0.400134 -0.019155 0.721229 0.088 Uiso 1 1 calc R U . . .
C12 C 0.40651(13) 0.0805(8) 0.6461(2) 0.0512(12) Uani 1 1 d . . . . .
H12 H 0.385869 0.147951 0.635589 0.061 Uiso 1 1 calc R U . . .
C13 C 0.37276(11) -0.0250(6) 0.51054(17) 0.0352(10) Uani 1 1 d . . . . .
H13A H 0.366270 -0.044728 0.546523 0.042 Uiso 1 1 calc R U . . .
H13B H 0.386023 -0.133312 0.503747 0.042 Uiso 1 1 calc R U . . .
C14 C 0.34108(11) -0.0008(6) 0.46120(17) 0.0342(10) Uani 1 1 d . . . . .
H14A H 0.332455 -0.122770 0.445405 0.041 Uiso 1 1 calc R U . . .
H14B H 0.323015 0.062447 0.474415 0.041 Uiso 1 1 calc R U . . .
C15 C 0.33796(10) 0.0997(5) 0.36238(16) 0.0273(8) Uani 1 1 d . . . . .
C16 C 0.31034(10) -0.0329(5) 0.33514(15) 0.0296(9) Uani 1 1 d . . . . .
C17 C 0.31553(12) -0.1672(6) 0.29668(18) 0.0402(11) Uani 1 1 d . . . . .
H17 H 0.336465 -0.171429 0.286569 0.048 Uiso 1 1 calc R U . . .
C18 C 0.29003(13) -0.2950(6) 0.2732(2) 0.0453(11) Uani 1 1 d . . . . .
H18 H 0.293651 -0.385272 0.247070 0.054 Uiso 1 1 calc R U . . .
C19 C 0.25902(13) -0.2897(7) 0.28819(19) 0.0470(12) Uani 1 1 d . . . . .
H19 H 0.241998 -0.379012 0.273249 0.056 Uiso 1 1 calc R U . . .
C20 C 0.25330(12) -0.1527(6) 0.32515(18) 0.0399(10) Uani 1 1 d . . . . .
H20 H 0.232055 -0.146259 0.334178 0.048 Uiso 1 1 calc R U . . .
C21 C 0.27875(10) -0.0255(6) 0.34880(17) 0.0339(9) Uani 1 1 d . . . . .
H21 H 0.274841 0.066449 0.374193 0.041 Uiso 1 1 calc R U . . .
C22 C 0.35251(11) 0.2353(5) 0.32932(16) 0.0294(9) Uani 1 1 d . . . . .
C23 C 0.34329(12) 0.2487(6) 0.27036(18) 0.0399(11) Uani 1 1 d . . . . .
H23 H 0.326870 0.167219 0.248174 0.048 Uiso 1 1 calc R U . . .
C24 C 0.35859(13) 0.3843(7) 0.24418(19) 0.0479(12) Uani 1 1 d . . . . .
H24 H 0.352942 0.394056 0.203962 0.058 Uiso 1 1 calc R U . . .
C25 C 0.38177(14) 0.5029(7) 0.2771(2) 0.0510(13) Uani 1 1 d . . . . .
H25 H 0.392041 0.596974 0.260070 0.061 Uiso 1 1 calc R U . . .
C26 C 0.39004(13) 0.4830(6) 0.3361(2) 0.0454(12) Uani 1 1 d . . . . .
H26 H 0.406273 0.564933 0.358549 0.054 Uiso 1 1 calc R U . . .
C27 C 0.31668(11) 0.4881(5) 0.42826(17) 0.0341(9) Uani 1 1 d . . . . .
H27 H 0.314890 0.457335 0.389718 0.041 Uiso 1 1 calc R U . . .
C28 C 0.28757(11) 0.5491(6) 0.44250(19) 0.0375(10) Uani 1 1 d . . . . .
H28 H 0.266618 0.556472 0.414347 0.045 Uiso 1 1 calc R U . . .
C29 C 0.34893(11) 0.5207(6) 0.52062(18) 0.0363(10) Uani 1 1 d . . . . .
H29 H 0.369938 0.510041 0.548501 0.044 Uiso 1 1 calc R U . . .
C30 C 0.32109(12) 0.5877(6) 0.53759(19) 0.0427(11) Uani 1 1 d . . . . .
H30 H 0.323696 0.625304 0.575810 0.051 Uiso 1 1 calc R U . . .
C31 C 0.28952(12) 0.5996(6) 0.49881(18) 0.0388(10) Uani 1 1 d . . . . .
C32 C 0.25811(13) 0.6642(7) 0.5160(2) 0.0517(13) Uani 1 1 d . . . . .
H32A H 0.264390 0.691068 0.557232 0.062 Uiso 1 1 calc R U . . .
H32B H 0.241232 0.562890 0.509036 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.44016(3) 0.00352(15) 0.38200(5) 0.0467(3) Uani 1 1 d . . . . .
O5 O 0.44878(11) 0.1613(5) 0.35452(17) 0.0712(11) Uani 1 1 d . . . . .
O6 O 0.40795(13) -0.0705(7) 0.3443(3) 0.117(2) Uani 1 1 d . . . . .
O7 O 0.43013(16) 0.0493(7) 0.4307(2) 0.119(2) Uani 1 1 d . . . . .
O8 O 0.46335(12) -0.1429(6) 0.3869(2) 0.0965(16) Uani 1 1 d . . . . .
Cl2 Cl 0.30781(3) 0.85291(17) 0.12594(5) 0.0482(3) Uani 1 1 d . . . . .
O1 O 0.30160(18) 1.0195(7) 0.1499(2) 0.130(2) Uani 1 1 d . . . . .
O2 O 0.27754(14) 0.7488(9) 0.1136(3) 0.134(2) Uani 1 1 d . . . . .
O3 O 0.31760(12) 0.8841(7) 0.07485(17) 0.0881(14) Uani 1 1 d . . . . .
O4 O 0.33386(12) 0.7510(7) 0.1644(2) 0.1000(17) Uani 1 1 d . . . . .
O9 O 0.5168(5) 0.367(3) 0.7533(14) 0.442(12) Uiso 1 1 d . . . A -1
H9A H 0.521909 0.262275 0.767700 0.663 Uiso 1 1 d R U . A -1
C33 C 0.5302(4) 0.418(3) 0.7066(7) 0.243(8) Uiso 1 1 d . . . A -1
H33A H 0.524950 0.310016 0.681670 0.364 Uiso 1 1 d R U . A -1
H33B H 0.554800 0.431736 0.720530 0.364 Uiso 1 1 d R U . A -1
H33C H 0.520670 0.529346 0.685190 0.364 Uiso 1 1 d R U . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.979(3) . ?
Co1 N2 1.873(3) . ?
Co1 N3 1.859(3) . ?
Co1 N4 2.000(3) . ?
Co1 N5 2.152(3) . ?
N1 C1 1.336(5) . ?
N1 C5 1.364(5) . ?
N2 C6 1.284(5) . ?
N2 C13 1.483(5) . ?
N3 C14 1.480(5) . ?
N3 C15 1.290(5) . ?
N4 C22 1.368(5) . ?
N4 C26 1.338(5) . ?
N5 C27 1.357(5) . ?
N5 C29 1.347(5) . ?
C1 H1 0.9400 . ?
C1 C2 1.375(7) . ?
C2 H2 0.9400 . ?
C2 C3 1.373(7) . ?
C3 H3 0.9400 . ?
C3 C4 1.392(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.381(6) . ?
C5 C6 1.479(6) . ?
C6 C7 1.477(6) . ?
C7 C8 1.398(6) . ?
C7 C12 1.393(6) . ?
C8 H8 0.9400 . ?
C8 C9 1.391(7) . ?
C9 H9 0.9400 . ?
C9 C10 1.364(8) . ?
C10 H10 0.9400 . ?
C10 C11 1.382(9) . ?
C11 H11 0.9400 . ?
C11 C12 1.386(7) . ?
C12 H12 0.9400 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.516(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.483(6) . ?
C15 C22 1.472(5) . ?
C16 C17 1.389(6) . ?
C16 C21 1.400(6) . ?
C17 H17 0.9400 . ?
C17 C18 1.385(6) . ?
C18 H18 0.9400 . ?
C18 C19 1.392(7) . ?
C19 H19 0.9400 . ?
C19 C20 1.385(6) . ?
C20 H20 0.9400 . ?
C20 C21 1.382(6) . ?
C21 H21 0.9400 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9400 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9400 . ?
C24 C25 1.358(7) . ?
C25 H25 0.9400 . ?
C25 C26 1.383(6) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9400 . ?
C28 C31 1.388(6) . ?
C29 H29 0.9400 . ?
C29 C30 1.379(6) . ?
C30 H30 0.9400 . ?
C30 C31 1.376(6) . ?
C31 C32 1.507(6) . ?
C32 C32 1.507(9) 7_566 ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
Cl1 O5 1.399(4) . ?
Cl1 O6 1.480(5) . ?
Cl1 O7 1.378(4) . ?
Cl1 O8 1.391(4) . ?
Cl2 O1 1.377(4) . ?
Cl2 O2 1.397(5) . ?
Cl2 O3 1.407(4) . ?
Cl2 O4 1.413(4) . ?
O9 H9A 0.8299 . ?
O9 C33 1.42(3) . ?
C33 H33A 0.9699 . ?
C33 H33B 0.9699 . ?
C33 H33C 0.9704 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N4 110.54(14) . . ?
N1 Co1 N5 95.38(13) . . ?
N2 Co1 N1 81.47(14) . . ?
N2 Co1 N4 161.33(14) . . ?
N2 Co1 N5 95.55(13) . . ?
N3 Co1 N1 166.14(13) . . ?
N3 Co1 N2 85.20(14) . . ?
N3 Co1 N4 81.49(13) . . ?
N3 Co1 N5 89.65(13) . . ?
N4 Co1 N5 97.39(13) . . ?
C1 N1 Co1 131.1(3) . . ?
C1 N1 C5 116.6(4) . . ?
C5 N1 Co1 112.4(3) . . ?
C6 N2 Co1 120.1(3) . . ?
C6 N2 C13 123.4(3) . . ?
C13 N2 Co1 115.4(2) . . ?
C14 N3 Co1 114.4(2) . . ?
C15 N3 Co1 120.3(3) . . ?
C15 N3 C14 125.3(3) . . ?
C22 N4 Co1 111.7(2) . . ?
C26 N4 Co1 130.9(3) . . ?
C26 N4 C22 117.3(4) . . ?
C27 N5 Co1 119.2(3) . . ?
C29 N5 Co1 122.4(3) . . ?
C29 N5 C27 115.2(3) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.1(4) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 C6 113.6(3) . . ?
C4 C5 C6 123.5(4) . . ?
N2 C6 C5 112.4(3) . . ?
N2 C6 C7 124.9(4) . . ?
C7 C6 C5 122.7(4) . . ?
C8 C7 C6 121.1(4) . . ?
C12 C7 C6 119.2(4) . . ?
C12 C7 C8 119.8(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.7(5) . . ?
C11 C12 H12 120.1 . . ?
N2 C13 H13A 110.3 . . ?
N2 C13 H13B 110.3 . . ?
N2 C13 C14 107.2(3) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
N3 C14 C13 107.2(3) . . ?
N3 C14 H14A 110.3 . . ?
N3 C14 H14B 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
N3 C15 C16 124.3(3) . . ?
N3 C15 C22 112.8(3) . . ?
C22 C15 C16 122.9(3) . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 C21 119.2(4) . . ?
C21 C16 C15 120.0(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.3(4) . . ?
C20 C21 H21 119.8 . . ?
N4 C22 C15 113.6(3) . . ?
N4 C22 C23 121.9(4) . . ?
C23 C22 C15 124.5(4) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.1(4) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(4) . . ?
C26 C25 H25 120.5 . . ?
N4 C26 C25 123.3(5) . . ?
N4 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N5 C27 H27 117.9 . . ?
N5 C27 C28 124.1(4) . . ?
C28 C27 H27 117.9 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C31 119.4(4) . . ?
C31 C28 H28 120.3 . . ?
N5 C29 H29 118.1 . . ?
N5 C29 C30 123.8(4) . . ?
C30 C29 H29 118.1 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C28 C31 C32 120.7(4) . . ?
C30 C31 C28 117.2(4) . . ?
C30 C31 C32 122.1(4) . . ?
C31 C32 C32 113.3(5) . 7_566 ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C32 C32 H32A 108.9 7_566 . ?
C32 C32 H32B 108.9 7_566 . ?
H32A C32 H32B 107.7 . . ?
O5 Cl1 O6 106.6(3) . . ?
O7 Cl1 O5 112.1(3) . . ?
O7 Cl1 O6 101.7(4) . . ?
O7 Cl1 O8 116.5(3) . . ?
O8 Cl1 O5 113.9(3) . . ?
O8 Cl1 O6 104.4(3) . . ?
O1 Cl2 O2 107.8(4) . . ?
O1 Cl2 O3 110.7(3) . . ?
O1 Cl2 O4 110.9(3) . . ?
O2 Cl2 O3 109.2(4) . . ?
O2 Cl2 O4 109.1(4) . . ?
O3 Cl2 O4 109.1(3) . . ?
C33 O9 H9A 117.6 . . ?
O9 C33 H33A 102.7 . . ?
O9 C33 H33B 108.5 . . ?
O9 C33 H33C 117.1 . . ?
H33A C33 H33B 109.4 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -178.4(4) . . . . ?
Co1 N1 C5 C4 178.5(3) . . . . ?
Co1 N1 C5 C6 -1.9(4) . . . . ?
Co1 N2 C6 C5 3.1(4) . . . . ?
Co1 N2 C6 C7 -177.7(3) . . . . ?
Co1 N2 C13 C14 -22.9(4) . . . . ?
Co1 N3 C14 C13 -32.3(4) . . . . ?
Co1 N3 C15 C16 -179.2(3) . . . . ?
Co1 N3 C15 C22 -1.1(4) . . . . ?
Co1 N4 C22 C15 4.1(4) . . . . ?
Co1 N4 C22 C23 -177.2(3) . . . . ?
Co1 N4 C26 C25 176.5(4) . . . . ?
Co1 N5 C27 C28 158.6(3) . . . . ?
Co1 N5 C29 C30 -159.7(3) . . . . ?
N1 Co1 N2 C6 -3.4(3) . . . . ?
N1 Co1 N2 C13 -171.6(3) . . . . ?
N1 Co1 N3 C14 32.2(7) . . . . ?
N1 Co1 N3 C15 -148.3(5) . . . . ?
N1 C1 C2 C3 -0.8(8) . . . . ?
N1 C5 C6 N2 -0.6(5) . . . . ?
N1 C5 C6 C7 -179.8(4) . . . . ?
N2 Co1 N3 C14 16.3(3) . . . . ?
N2 Co1 N3 C15 -164.2(3) . . . . ?
N2 C6 C7 C8 115.5(5) . . . . ?
N2 C6 C7 C12 -63.6(6) . . . . ?
N2 C13 C14 N3 33.4(4) . . . . ?
N3 Co1 N2 C6 172.8(3) . . . . ?
N3 Co1 N2 C13 4.6(3) . . . . ?
N3 C15 C16 C17 -119.7(4) . . . . ?
N3 C15 C16 C21 59.3(5) . . . . ?
N3 C15 C22 N4 -2.2(5) . . . . ?
N3 C15 C22 C23 179.1(4) . . . . ?
N4 Co1 N2 C6 128.3(4) . . . . ?
N4 Co1 N2 C13 -40.0(6) . . . . ?
N4 Co1 N3 C14 -176.8(3) . . . . ?
N4 Co1 N3 C15 2.7(3) . . . . ?
N4 C22 C23 C24 0.6(6) . . . . ?
N5 Co1 N2 C6 -98.0(3) . . . . ?
N5 Co1 N2 C13 93.7(3) . . . . ?
N5 Co1 N3 C14 -79.3(3) . . . . ?
N5 Co1 N3 C15 100.2(3) . . . . ?
N5 C27 C28 C31 1.4(7) . . . . ?
N5 C29 C30 C31 2.3(7) . . . . ?
C1 N1 C5 C4 -2.5(6) . . . . ?
C1 N1 C5 C6 177.1(4) . . . . ?
C1 C2 C3 C4 -1.8(8) . . . . ?
C2 C3 C4 C5 2.1(7) . . . . ?
C3 C4 C5 N1 0.1(7) . . . . ?
C3 C4 C5 C6 -179.5(4) . . . . ?
C4 C5 C6 N2 179.0(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 N1 C1 C2 2.9(7) . . . . ?
C5 C6 C7 C8 -65.4(6) . . . . ?
C5 C6 C7 C12 115.6(5) . . . . ?
C6 N2 C13 C14 169.2(4) . . . . ?
C6 C7 C8 C9 -177.3(5) . . . . ?
C6 C7 C12 C11 178.3(5) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C8 C7 C12 C11 -0.7(8) . . . . ?
C8 C9 C10 C11 -2.2(11) . . . . ?
C9 C10 C11 C12 3.3(11) . . . . ?
C10 C11 C12 C7 -1.8(9) . . . . ?
C12 C7 C8 C9 1.7(7) . . . . ?
C13 N2 C6 C5 170.4(3) . . . . ?
C13 N2 C6 C7 -10.4(6) . . . . ?
C14 N3 C15 C16 0.3(6) . . . . ?
C14 N3 C15 C22 178.4(3) . . . . ?
C15 N3 C14 C13 148.3(4) . . . . ?
C15 C16 C17 C18 177.5(4) . . . . ?
C15 C16 C21 C20 -177.7(4) . . . . ?
C15 C22 C23 C24 179.2(4) . . . . ?
C16 C15 C22 N4 175.9(3) . . . . ?
C16 C15 C22 C23 -2.8(6) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C16 C21 C20 1.3(6) . . . . ?
C17 C18 C19 C20 2.2(7) . . . . ?
C18 C19 C20 C21 -2.4(7) . . . . ?
C19 C20 C21 C16 0.7(6) . . . . ?
C21 C16 C17 C18 -1.5(6) . . . . ?
C22 N4 C26 C25 -0.1(6) . . . . ?
C22 C15 C16 C17 62.4(5) . . . . ?
C22 C15 C16 C21 -118.6(4) . . . . ?
C22 C23 C24 C25 -1.2(7) . . . . ?
C23 C24 C25 C26 1.2(7) . . . . ?
C24 C25 C26 N4 -0.6(8) . . . . ?
C26 N4 C22 C15 -178.7(3) . . . . ?
C26 N4 C22 C23 0.1(6) . . . . ?
C27 N5 C29 C30 -0.1(6) . . . . ?
C27 C28 C31 C30 0.8(6) . . . . ?
C27 C28 C31 C32 -179.1(4) . . . . ?
C28 C31 C32 C32 -59.8(8) . . . 7_566 ?
C29 N5 C27 C28 -1.8(6) . . . . ?
C29 C30 C31 C28 -2.5(6) . . . . ?
C29 C30 C31 C32 177.4(4) . . . . ?
C30 C31 C32 C32 120.3(6) . . . 7_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT416_250k                
;
PROBLEM: Short Intra D-H..H-D       H9A      ..H9A      .       1.76 Ang.  
                                                1-x,y,3/2-z  =      2_656 Check 
RESPONSE: This alert is generated due to the disorder of H9 atoms.
;
_vrf_PLAT420_250k                
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9A      .     Please Check 
RESPONSE: This alert is generated due to the disorder of H9 atoms.
;
