# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_Co-1OMe
_audit_block_doi                 10.5517/ccdc.csd.cc2bvjwm
_database_code_depnum_ccdc_archive 'CCDC 2170461'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal' 'University of Calcutta'
_audit_update_record             
;
2022-10-11 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C36 H28 Co N10 O2'
_chemical_formula_sum            'C36 H28 Co N10 O2'
_chemical_formula_weight         691.623
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.708(3)
_cell_length_b                   8.0018(12)
_cell_length_c                   23.610(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.115(3)
_cell_angle_gamma                90
_cell_volume                     3319.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7674
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.501
_cell_measurement_theta_min      2.205
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1227 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.7496.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             1428.0
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.9947
_diffrn_reflns_Laue_measured_fraction_max 0.9942
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74935
_diffrn_reflns_point_group_measured_fraction_full 0.9947
_diffrn_reflns_point_group_measured_fraction_max 0.9942
_diffrn_reflns_theta_full        25.0024
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                4138
_reflns_number_total             5814
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'Bruker APEX-II'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.2961
_refine_diff_density_min         -0.2776
_refine_diff_density_rms         0.0723
_refine_ls_d_res_high            0.8408
_refine_ls_d_res_low             11.7141
_refine_ls_extinction_coef       0.00116(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0421
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.0421
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+2.5356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0875
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C24(H24a,H24b)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C14(H14), C13(H13), C35(H35), C34(H34), C32(H32),
 C31(H31), C11(H11), C10(H10), C9(H9), C8(H8), C29(H29), C28(H28), C27(H27),
 C26(H26), C1(H1), C19(H19)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C36(H36a,H36b,H36c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Co1 Co 0.748903(18) 0.46470(5) 0.611847(14) 0.04165(12) Uani 1.000000 .
O1 O 0.47531(11) -0.0203(3) 0.70032(9) 0.0699(6) Uani 1.000000 .
O2 O 0.97779(11) 0.1153(3) 0.42538(9) 0.0731(6) Uani 1.000000 .
N1 N 0.80719(11) 0.2546(3) 0.66656(9) 0.0432(5) Uani 1.000000 .
N2 N 0.85736(11) 0.4720(3) 0.59357(9) 0.0452(5) Uani 1.000000 .
N3 N 0.74655(11) 0.6583(3) 0.54955(9) 0.0456(6) Uani 1.000000 .
N4 N 1.05002(14) 0.3970(4) 0.61120(12) 0.0810(9) Uani 1.000000 .
N5 N 0.97646(14) 0.1383(4) 0.74636(12) 0.0737(8) Uani 1.000000 .
N6 N 0.67762(11) 0.3219(3) 0.53656(9) 0.0416(5) Uani 1.000000 .
N7 N 0.64274(11) 0.4791(3) 0.63166(8) 0.0402(5) Uani 1.000000 .
N8 N 0.76324(11) 0.6062(3) 0.69002(9) 0.0453(6) Uani 1.000000 .
N9 N 0.49783(14) 0.2213(4) 0.47177(12) 0.0830(10) Uani 1.000000 .
N10 N 0.44769(14) 0.4285(4) 0.61818(12) 0.0857(10) Uani 1.000000 .
C1 C 0.77967(15) 0.1769(4) 0.70731(11) 0.0485(7) Uani 1.000000 .
C2 C 0.88550(14) 0.2800(4) 0.66824(11) 0.0447(7) Uani 1.000000 .
C3 C 0.93774(15) 0.2041(4) 0.71089(12) 0.0511(7) Uani 1.000000 .
C4 C 0.90821(14) 0.3852(4) 0.62684(11) 0.0453(7) Uani 1.000000 .
C5 C 0.98830(16) 0.3928(4) 0.61895(12) 0.0540(8) Uani 1.000000 .
C6 C 0.87628(14) 0.5684(4) 0.54528(12) 0.0510(7) Uani 1.000000 .
C7 C 0.80653(14) 0.6633(3) 0.51999(11) 0.0436(6) Uani 1.000000 .
C8 C 0.80438(17) 0.7495(4) 0.46934(12) 0.0578(8) Uani 1.000000 .
C9 C 0.73931(19) 0.8345(4) 0.44937(13) 0.0686(9) Uani 1.000000 .
C10 C 0.67842(18) 0.8333(4) 0.47973(13) 0.0631(9) Uani 1.000000 .
C11 C 0.68396(15) 0.7440(4) 0.52926(12) 0.0528(7) Uani 1.000000 .
C12 C 0.70050(14) 0.1252(3) 0.70370(11) 0.0447(7) Uani 1.000000 .
C13 C 0.66330(17) 0.1225(4) 0.75237(12) 0.0593(8) Uani 1.000000 .
C14 C 0.58867(17) 0.0759(4) 0.74960(12) 0.0642(9) Uani 1.000000 .
C15 C 0.54946(15) 0.0255(4) 0.69829(12) 0.0501(7) Uani 1.000000 .
C16 C 0.58555(15) 0.0209(4) 0.64989(11) 0.0495(7) Uani 1.000000 .
C17 C 0.66039(15) 0.0723(4) 0.65315(11) 0.0488(7) Uani 1.000000 .
C18 C 0.43195(17) -0.0676(5) 0.64908(14) 0.0782(11) Uani 1.000000 .
C19 C 0.69275(15) 0.2904(4) 0.48589(11) 0.0501(7) Uani 1.000000 .
C20 C 0.60125(13) 0.3412(4) 0.54564(11) 0.0434(7) Uani 1.000000 .
C21 C 0.54233(15) 0.2780(4) 0.50552(12) 0.0544(8) Uani 1.000000 .
C22 C 0.58693(13) 0.4160(3) 0.59587(11) 0.0418(7) Uani 1.000000 .
C23 C 0.50861(15) 0.4225(4) 0.60813(12) 0.0542(8) Uani 1.000000 .
C24 C 0.62851(14) 0.5491(4) 0.68589(11) 0.0475(7) Uani 1.000000 .
C25 C 0.70081(15) 0.6209(3) 0.71621(11) 0.0429(6) Uani 1.000000 .
C26 C 0.70217(18) 0.6978(4) 0.76861(12) 0.0598(8) Uani 1.000000 .
C27 C 0.7698(2) 0.7629(4) 0.79424(13) 0.0718(10) Uani 1.000000 .
C28 C 0.83387(19) 0.7498(4) 0.76769(14) 0.0702(9) Uani 1.000000 .
C29 C 0.82855(16) 0.6712(4) 0.71596(13) 0.0588(8) Uani 1.000000 .
C30 C 0.76771(14) 0.2496(4) 0.47101(11) 0.0465(7) Uani 1.000000 .
C31 C 0.78226(16) 0.2715(4) 0.41534(12) 0.0594(8) Uani 1.000000 .
C32 C 0.85139(17) 0.2284(4) 0.39807(12) 0.0632(9) Uani 1.000000 .
C33 C 0.90725(16) 0.1622(4) 0.43723(12) 0.0545(8) Uani 1.000000 .
C34 C 0.89408(15) 0.1380(4) 0.49325(12) 0.0532(8) Uani 1.000000 .
C35 C 0.82494(15) 0.1797(4) 0.50991(11) 0.0495(7) Uani 1.000000 .
C36 C 0.9910(2) 0.1133(5) 0.36701(15) 0.0911(12) Uani 1.000000 .
H17 H 0.68441(15) 0.0713(4) 0.62028(11) 0.0586(9) Uiso 1.000000 R
H16 H 0.55985(15) -0.0163(4) 0.61546(11) 0.0594(8) Uiso 1.000000 R
H14 H 0.56432(17) 0.0781(4) 0.78230(12) 0.0770(11) Uiso 1.000000 R
H13 H 0.68973(17) 0.1529(4) 0.78735(12) 0.0712(10) Uiso 1.000000 R
H35 H 0.81611(15) 0.1613(4) 0.54742(11) 0.0594(9) Uiso 1.000000 R
H34 H 0.93214(15) 0.0935(4) 0.51963(12) 0.0639(9) Uiso 1.000000 R
H32 H 0.86003(17) 0.2441(4) 0.36038(12) 0.0759(10) Uiso 1.000000 R
H31 H 0.74451(16) 0.3164(4) 0.38879(12) 0.0713(10) Uiso 1.000000 R
H11 H 0.64249(15) 0.7425(4) 0.54987(12) 0.0634(9) Uiso 1.000000 R
H10 H 0.63426(18) 0.8919(4) 0.46690(13) 0.0757(10) Uiso 1.000000 R
H9 H 0.73658(19) 0.8930(4) 0.41515(13) 0.0824(11) Uiso 1.000000 R
H8 H 0.84623(17) 0.7501(4) 0.44911(12) 0.0693(9) Uiso 1.000000 R
H29 H 0.87212(16) 0.6623(4) 0.69785(13) 0.0706(10) Uiso 1.000000 R
H28 H 0.88000(19) 0.7934(4) 0.78443(14) 0.0843(11) Uiso 1.000000 R
H27 H 0.7720(2) 0.8155(4) 0.82952(13) 0.0862(12) Uiso 1.000000 R
H26 H 0.65819(18) 0.7056(4) 0.78628(12) 0.0718(10) Uiso 1.000000 R
H6a H 0.91716(14) 0.6459(4) 0.55759(12) 0.0612(9) Uiso 1.000000 R
H6b H 0.89320(14) 0.4945(4) 0.51683(12) 0.0612(9) Uiso 1.000000 R
H1 H 0.81191(15) 0.1530(4) 0.74047(11) 0.0582(8) Uiso 1.000000 R
H18a H 0.4310(11) 0.0223(12) 0.6221(4) 0.1173(16) Uiso 1.000000 GR
H18b H 0.4542(8) -0.1647(18) 0.6339(5) 0.1173(16) Uiso 1.000000 GR
H18c H 0.3809(4) -0.093(3) 0.6561(2) 0.1173(16) Uiso 1.000000 GR
H24a H 0.59020(14) 0.6360(4) 0.67961(11) 0.0570(8) Uiso 1.000000 R
H24b H 0.60949(14) 0.4628(4) 0.70924(11) 0.0570(8) Uiso 1.000000 R
H19 H 0.65266(15) 0.2939(4) 0.45647(11) 0.0601(9) Uiso 1.000000 R
H36a H 0.9560(10) 0.038(3) 0.3460(3) 0.1366(19) Uiso 1.000000 GR
H36b H 0.9837(15) 0.2236(8) 0.3513(3) 0.1366(19) Uiso 1.000000 GR
H36c H 1.0422(5) 0.077(3) 0.36444(18) 0.1366(19) Uiso 1.000000 GR


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 2.287(2) . ?
Co1 N2 2.021(2) . ?
Co1 N3 2.133(2) . ?
Co1 N6 2.346(2) . ?
Co1 N7 1.9961(19) . ?
Co1 N8 2.153(2) . ?
O1 C15 1.370(3) . ?
O1 C18 1.402(3) . ?
O2 C33 1.366(3) . ?
O2 C36 1.426(4) . ?
N1 C1 1.290(3) . ?
N1 C2 1.397(3) . ?
N2 C4 1.317(3) . ?
N2 C6 1.450(3) . ?
N3 C7 1.342(3) . ?
N3 C11 1.340(3) . ?
N4 C5 1.131(3) . ?
N5 C3 1.143(3) . ?
N6 C19 1.283(3) . ?
N6 C20 1.404(3) . ?
N7 C22 1.318(3) . ?
N7 C24 1.448(3) . ?
N8 C25 1.337(3) . ?
N8 C29 1.345(3) . ?
N9 C21 1.143(3) . ?
N10 C23 1.134(3) . ?
C1 C12 1.454(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.417(4) . ?
C2 C4 1.387(4) . ?
C4 C5 1.455(4) . ?
C6 C7 1.508(4) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C7 C8 1.377(4) . ?
C8 C9 1.370(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.393(4) . ?
C12 C17 1.378(3) . ?
C13 C14 1.367(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(4) . ?
C16 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C19 C30 1.452(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.413(4) . ?
C20 C22 1.380(3) . ?
C22 C23 1.452(3) . ?
C24 C25 1.502(3) . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C25 C26 1.379(4) . ?
C26 C27 1.376(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.382(4) . ?
C30 C35 1.397(4) . ?
C31 C32 1.381(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(4) . ?
C34 C35 1.373(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36a 0.9600 . ?
C36 H36b 0.9600 . ?
C36 H36c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 76.56(8) . . ?
N3 Co1 N1 153.16(8) . . ?
N3 Co1 N2 76.68(8) . . ?
N6 Co1 N1 103.47(8) . . ?
N6 Co1 N2 106.78(8) . . ?
N6 Co1 N3 82.44(8) . . ?
N7 Co1 N1 106.39(8) . . ?
N7 Co1 N2 174.89(9) . . ?
N7 Co1 N3 100.44(8) . . ?
N7 Co1 N6 76.79(8) . . ?
N8 Co1 N1 84.57(8) . . ?
N8 Co1 N2 98.83(8) . . ?
N8 Co1 N3 101.49(9) . . ?
N8 Co1 N6 154.27(8) . . ?
N8 Co1 N7 77.49(8) . . ?
C18 O1 C15 117.8(2) . . ?
C36 O2 C33 117.7(3) . . ?
C1 N1 Co1 126.11(18) . . ?
C2 N1 Co1 106.61(17) . . ?
C2 N1 C1 120.9(2) . . ?
C4 N2 Co1 117.06(18) . . ?
C6 N2 Co1 120.11(16) . . ?
C6 N2 C4 122.8(2) . . ?
C7 N3 Co1 115.53(17) . . ?
C11 N3 Co1 124.23(18) . . ?
C11 N3 C7 118.2(2) . . ?
C19 N6 Co1 130.36(18) . . ?
C20 N6 Co1 105.60(15) . . ?
C20 N6 C19 118.7(2) . . ?
C22 N7 Co1 118.73(17) . . ?
C24 N7 Co1 120.10(15) . . ?
C24 N7 C22 121.1(2) . . ?
C25 N8 Co1 115.23(17) . . ?
C29 N8 Co1 126.67(19) . . ?
C29 N8 C25 118.0(2) . . ?
C12 C1 N1 122.9(2) . . ?
H1 C1 N1 118.53(15) . . ?
H1 C1 C12 118.53(15) . . ?
C3 C2 N1 121.1(2) . . ?
C4 C2 N1 116.2(2) . . ?
C4 C2 C3 122.7(2) . . ?
C2 C3 N5 176.1(3) . . ?
C2 C4 N2 120.3(2) . . ?
C5 C4 N2 120.4(3) . . ?
C5 C4 C2 119.2(2) . . ?
C4 C5 N4 177.9(3) . . ?
C7 C6 N2 108.7(2) . . ?
H6a C6 N2 109.94(14) . . ?
H6a C6 C7 109.94(15) . . ?
H6b C6 N2 109.94(15) . . ?
H6b C6 C7 109.94(15) . . ?
H6b C6 H6a 108.3 . . ?
C6 C7 N3 116.2(2) . . ?
C8 C7 N3 121.9(3) . . ?
C8 C7 C6 121.9(2) . . ?
C9 C8 C7 118.6(3) . . ?
H8 C8 C7 120.69(17) . . ?
H8 C8 C9 120.69(19) . . ?
C10 C9 C8 120.0(3) . . ?
H9 C9 C8 119.98(19) . . ?
H9 C9 C10 119.98(19) . . ?
C11 C10 C9 118.4(3) . . ?
H10 C10 C9 120.79(19) . . ?
H10 C10 C11 120.79(18) . . ?
C10 C11 N3 122.9(3) . . ?
H11 C11 N3 118.56(16) . . ?
H11 C11 C10 118.56(18) . . ?
C13 C12 C1 120.5(2) . . ?
C17 C12 C1 121.9(2) . . ?
C17 C12 C13 117.6(2) . . ?
C14 C13 C12 121.2(3) . . ?
H13 C13 C12 119.41(16) . . ?
H13 C13 C14 119.41(17) . . ?
C15 C14 C13 120.0(3) . . ?
H14 C14 C13 120.00(17) . . ?
H14 C14 C15 120.00(16) . . ?
C14 C15 O1 115.3(2) . . ?
C16 C15 O1 124.6(3) . . ?
C16 C15 C14 120.1(3) . . ?
C17 C16 C15 119.1(3) . . ?
H16 C16 C15 120.44(16) . . ?
H16 C16 C17 120.44(16) . . ?
C16 C17 C12 121.9(2) . . ?
H17 C17 C12 119.06(15) . . ?
H17 C17 C16 119.06(15) . . ?
H18a C18 O1 109.5 . . ?
H18b C18 O1 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 O1 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C30 C19 N6 124.9(2) . . ?
H19 C19 N6 117.53(15) . . ?
H19 C19 C30 117.53(14) . . ?
C21 C20 N6 120.2(2) . . ?
C22 C20 N6 117.5(2) . . ?
C22 C20 C21 122.2(2) . . ?
C20 C21 N9 176.0(3) . . ?
C20 C22 N7 120.9(2) . . ?
C23 C22 N7 121.1(2) . . ?
C23 C22 C20 117.9(2) . . ?
C22 C23 N10 179.3(3) . . ?
C25 C24 N7 109.8(2) . . ?
H24a C24 N7 109.71(14) . . ?
H24a C24 C25 109.71(15) . . ?
H24b C24 N7 109.71(14) . . ?
H24b C24 C25 109.71(15) . . ?
H24b C24 H24a 108.2 . . ?
C24 C25 N8 116.8(2) . . ?
C26 C25 N8 122.0(3) . . ?
C26 C25 C24 121.2(2) . . ?
C27 C26 C25 118.7(3) . . ?
H26 C26 C25 120.63(17) . . ?
H26 C26 C27 120.63(19) . . ?
C28 C27 C26 119.8(3) . . ?
H27 C27 C26 120.11(19) . . ?
H27 C27 C28 120.11(19) . . ?
C29 C28 C27 118.4(3) . . ?
H28 C28 C27 120.79(19) . . ?
H28 C28 C29 120.79(19) . . ?
C28 C29 N8 123.0(3) . . ?
H29 C29 N8 118.48(16) . . ?
H29 C29 C28 118.48(19) . . ?
C31 C30 C19 119.1(2) . . ?
C35 C30 C19 122.8(2) . . ?
C35 C30 C31 118.1(2) . . ?
C32 C31 C30 121.7(3) . . ?
H31 C31 C30 119.14(16) . . ?
H31 C31 C32 119.14(17) . . ?
C33 C32 C31 119.2(3) . . ?
H32 C32 C31 120.38(17) . . ?
H32 C32 C33 120.38(17) . . ?
C32 C33 O2 124.7(3) . . ?
C34 C33 O2 115.1(3) . . ?
C34 C33 C32 120.3(3) . . ?
C35 C34 C33 120.1(3) . . ?
H34 C34 C33 119.95(16) . . ?
H34 C34 C35 119.95(16) . . ?
C34 C35 C30 120.6(3) . . ?
H35 C35 C30 119.70(15) . . ?
H35 C35 C34 119.70(16) . . ?
H36a C36 O2 109.5 . . ?
H36b C36 O2 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 O2 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 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 C12 41.4(2) . . . . ?
Co1 N1 C2 C3 161.47(17) . . . . ?
Co1 N1 C2 C4 -17.34(18) . . . . ?
Co1 N2 C4 C2 6.9(2) . . . . ?
Co1 N2 C4 C5 -175.8(2) . . . . ?
Co1 N2 C6 C7 5.51(19) . . . . ?
Co1 N3 C7 C6 -17.2(2) . . . . ?
Co1 N3 C7 C8 162.59(19) . . . . ?
Co1 N3 C11 C10 -161.8(2) . . . . ?
Co1 N6 C19 C30 36.8(3) . . . . ?
Co1 N6 C20 C21 176.11(18) . . . . ?
Co1 N6 C20 C22 -6.90(18) . . . . ?
Co1 N7 C22 C20 0.0(2) . . . . ?
Co1 N7 C22 C23 179.8(2) . . . . ?
Co1 N7 C24 C25 7.01(19) . . . . ?
Co1 N8 C25 C24 -4.4(2) . . . . ?
Co1 N8 C25 C26 175.4(2) . . . . ?
Co1 N8 C29 C28 -175.3(3) . . . . ?
O1 C15 C14 C13 179.3(3) . . . . ?
O1 C15 C16 C17 179.3(3) . . . . ?
O2 C33 C32 C31 -179.8(3) . . . . ?
O2 C33 C34 C35 -179.6(3) . . . . ?
N1 C1 C12 C13 -147.1(3) . . . . ?
N1 C1 C12 C17 35.0(3) . . . . ?
N1 C2 C4 N2 8.9(3) . . . . ?
N1 C2 C4 C5 -168.4(2) . . . . ?
N2 C4 C2 C3 -169.8(3) . . . . ?
N2 C6 C7 N3 8.0(3) . . . . ?
N2 C6 C7 C8 -171.8(2) . . . . ?
N3 C7 C8 C9 1.1(3) . . . . ?
N3 C11 C10 C9 0.4(4) . . . . ?
N6 C19 C30 C31 -159.0(3) . . . . ?
N6 C19 C30 C35 24.8(4) . . . . ?
N6 C20 C22 N7 5.4(3) . . . . ?
N6 C20 C22 C23 -174.4(2) . . . . ?
N7 C22 C20 C21 -177.6(3) . . . . ?
N7 C24 C25 N8 -1.2(3) . . . . ?
N7 C24 C25 C26 179.0(2) . . . . ?
N8 C25 C26 C27 0.8(3) . . . . ?
N8 C29 C28 C27 -0.0(4) . . . . ?
C1 C12 C13 C14 179.3(3) . . . . ?
C1 C12 C17 C16 179.1(3) . . . . ?
C6 C7 C8 C9 -179.2(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C12 C13 C14 C15 2.0(4) . . . . ?
C12 C17 C16 C15 1.3(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C17 -2.1(4) . . . . ?
C19 C30 C31 C32 -177.3(3) . . . . ?
C19 C30 C35 C34 177.8(3) . . . . ?
C24 C25 C26 C27 -179.4(3) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C30 C35 C34 C33 -1.2(3) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ni-2OMe
_audit_block_doi                 10.5517/ccdc.csd.cc2bvjxn
_database_code_depnum_ccdc_archive 'CCDC 2170462'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal' 'University of Calcutta'
_audit_update_record             
;
2022-10-11 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H25 N10 Ni O2, C36 H28 N10 Ni O2'
_chemical_formula_sum            'C72 H53 N20 Ni2 O4'
_chemical_formula_weight         1379.76
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5627(1)
_cell_length_b                   18.1391(3)
_cell_length_c                   18.6743(3)
_cell_angle_alpha                63.484(2)
_cell_angle_beta                 81.369(2)
_cell_angle_gamma                80.292(2)
_cell_volume                     3442.07(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5884
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.213
_cell_measurement_theta_min      2.309
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1125 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.8384.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1426
_exptl_crystal_recrystallization_method Diffusion
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39393
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.864
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.907
_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           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7649
_reflns_number_total             12084
_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       'Bruker APEX-II'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SIR97  (Burla et al.,  2007)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         12084
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      0.956
_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)+(0.0542P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C18-O2
 1.45 with sigma of 0.02
 O2-C36
 1.45 with sigma of 0.02
2. Others
 Fixed Sof: C36(0.5) C18(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C29(H29A,H29B), C47(H47A,H47B), C65(H65A,H65B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C31(H31), C32(H32),
  C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
 C49(H49), C50(H50), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C67(H67), C68(H68), C70(H70), C71(H71)
3.c Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C54(H54A,H54B,H54C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Ni01 Ni 0.67867(3) 0.55445(2) 0.20961(2) 0.04201(13) Uani 1 1 d . . . . .
O1 O 0.7271(3) 0.3566(2) -0.04132(16) 0.0951(9) Uani 1 1 d . . . . .
O2 O 1.2023(4) 0.4852(3) 0.3631(3) 0.1628(19) Uani 1 1 d D . . . .
N1 N 0.5259(2) 0.60946(16) 0.25130(14) 0.0458(6) Uani 1 1 d . . . . .
N2 N 0.6989(2) 0.50265(15) 0.32918(14) 0.0443(6) Uani 1 1 d . . . . .
N3 N 0.8390(2) 0.48279(16) 0.21146(14) 0.0471(7) Uani 1 1 d . . . . .
N4 N 0.5813(2) 0.46210(17) 0.21613(15) 0.0521(7) Uani 1 1 d . . . . .
N5 N 0.6381(2) 0.60018(16) 0.09419(14) 0.0422(6) Uani 1 1 d . . . . .
N6 N 0.7585(2) 0.66491(15) 0.15879(14) 0.0474(7) Uani 1 1 d . . . . .
N7 N 0.8429(3) 0.3670(2) 0.49855(18) 0.0838(11) Uani 1 1 d . . . . .
N8 N 1.0688(3) 0.3449(2) 0.3117(2) 0.0948(12) Uani 1 1 d . . . . .
N9 N 0.8421(4) 0.8390(2) -0.0077(2) 0.0947(12) Uani 1 1 d . . . . .
N10 N 0.6590(3) 0.7379(2) -0.10833(17) 0.0853(11) Uani 1 1 d . . . . .
C1 C 0.4388(3) 0.6620(2) 0.2103(2) 0.0561(9) Uani 1 1 d . . . . .
H1 H 0.448292 0.684546 0.154498 0.067 Uiso 1 1 calc R U . . .
C2 C 0.3354(3) 0.6847(2) 0.2461(2) 0.0662(10) Uani 1 1 d . . . . .
H2 H 0.276455 0.721463 0.215087 0.079 Uiso 1 1 calc R U . . .
C3 C 0.3204(3) 0.6526(2) 0.3279(2) 0.0682(10) Uani 1 1 d . . . . .
H3 H 0.250697 0.666445 0.353486 0.082 Uiso 1 1 calc R U . . .
C4 C 0.4104(3) 0.5993(2) 0.3720(2) 0.0601(10) Uani 1 1 d . . . . .
H4 H 0.401971 0.577405 0.427734 0.072 Uiso 1 1 calc R U . . .
C5 C 0.5140(3) 0.57831(19) 0.33281(17) 0.0464(8) Uani 1 1 d . . . . .
C6 C 0.6129(3) 0.5217(2) 0.37344(18) 0.0528(9) Uani 1 1 d . . . . .
H6 H 0.614516 0.500084 0.428825 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7980(3) 0.44794(19) 0.35067(17) 0.0467(8) Uani 1 1 d . . . . .
C8 C 0.8249(3) 0.4018(2) 0.43254(19) 0.0571(9) Uani 1 1 d . . . . .
C9 C 0.8702(3) 0.44030(19) 0.28536(18) 0.0478(8) Uani 1 1 d . . . . .
C10 C 0.9813(3) 0.3863(2) 0.3018(2) 0.0622(10) Uani 1 1 d . . . . .
C11 C 0.9150(3) 0.4824(2) 0.14184(19) 0.0549(9) Uani 1 1 d . . . . .
H11A H 0.989125 0.449154 0.159582 0.066 Uiso 1 1 calc R U . . .
H11B H 0.931715 0.538627 0.106296 0.066 Uiso 1 1 calc R U . . .
C12 C 0.8602(3) 0.4482(2) 0.09550(18) 0.0473(8) Uani 1 1 d . . . . .
C13 C 0.8494(3) 0.4940(2) 0.01329(19) 0.0541(9) Uani 1 1 d . . . . .
H13 H 0.872995 0.546948 -0.012922 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8039(3) 0.4618(3) -0.0298(2) 0.0624(10) Uani 1 1 d . . . . .
H14 H 0.797133 0.493135 -0.084581 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7688(3) 0.3835(3) 0.0080(2) 0.0639(10) Uani 1 1 d . . . . .
C16 C 0.7765(3) 0.3370(2) 0.0902(2) 0.0664(10) Uani 1 1 d . . . . .
H16 H 0.751730 0.284379 0.116473 0.080 Uiso 1 1 calc R U . . .
C17 C 0.8222(3) 0.3708(2) 0.1324(2) 0.0602(10) Uani 1 1 d . . . . .
H17 H 0.827250 0.339920 0.187434 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5595(4) 0.3906(3) 0.2784(2) 0.0787(12) Uani 1 1 d . . . . .
H19 H 0.590340 0.376562 0.326618 0.094 Uiso 1 1 calc R U . . .
C20 C 0.4930(5) 0.3364(3) 0.2740(3) 0.1105(18) Uani 1 1 d . . . . .
H20 H 0.481405 0.286126 0.318016 0.133 Uiso 1 1 calc R U . . .
C21 C 0.4436(5) 0.3583(3) 0.2029(3) 0.1053(17) Uani 1 1 d . . . . .
H21 H 0.396078 0.323847 0.199143 0.126 Uiso 1 1 calc R U . . .
C22 C 0.4662(4) 0.4312(3) 0.1388(2) 0.0765(12) Uani 1 1 d . . . . .
H22 H 0.434367 0.446632 0.090526 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5366(3) 0.4823(2) 0.1455(2) 0.0528(9) Uani 1 1 d . . . . .
C24 C 0.5702(3) 0.5591(2) 0.07942(18) 0.0503(9) Uani 1 1 d . . . . .
H24 H 0.544242 0.578066 0.028712 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6857(3) 0.6716(2) 0.04284(17) 0.0475(8) Uani 1 1 d . . . . .
C26 C 0.6718(3) 0.7104(2) -0.0413(2) 0.0593(9) Uani 1 1 d . . . . .
C27 C 0.7470(3) 0.7037(2) 0.08103(18) 0.0482(8) Uani 1 1 d . . . . .
C28 C 0.7994(3) 0.7805(3) 0.0306(2) 0.0621(10) Uani 1 1 d . . . . .
C29 C 0.8140(3) 0.7011(2) 0.1999(2) 0.0583(9) Uani 1 1 d . . . . .
H29A H 0.756029 0.711994 0.238371 0.070 Uiso 1 1 calc R U . . .
H29B H 0.840059 0.753533 0.160809 0.070 Uiso 1 1 calc R U . . .
C30 C 0.9172(3) 0.6448(2) 0.2430(2) 0.0540(9) Uani 1 1 d . . . . .
C31 C 0.9188(4) 0.6141(2) 0.3248(2) 0.0699(11) Uani 1 1 d . . . . .
H31 H 0.854237 0.628541 0.354145 0.084 Uiso 1 1 calc R U . . .
C32 C 1.0148(4) 0.5618(3) 0.3651(3) 0.0881(14) Uani 1 1 d . . . . .
H32 H 1.014821 0.542475 0.420392 0.106 Uiso 1 1 calc R U . . .
C33 C 1.1086(5) 0.5395(3) 0.3221(3) 0.0929(15) Uani 1 1 d . . . . .
C34 C 1.1122(4) 0.5710(3) 0.2397(3) 0.0859(13) Uani 1 1 d . . . . .
H34 H 1.177472 0.557197 0.210450 0.103 Uiso 1 1 calc R U . . .
C35 C 1.0162(3) 0.6239(2) 0.2011(2) 0.0691(11) Uani 1 1 d . . . . .
H35 H 1.018605 0.645983 0.145419 0.083 Uiso 1 1 calc R U . . .
C73 C 0.7049(5) 0.2724(3) -0.0074(3) 0.129(2) Uani 1 1 d . . . . .
H73A H 0.682912 0.260332 -0.048263 0.193 Uiso 1 1 calc R U . . .
H73B H 0.642156 0.263048 0.034551 0.193 Uiso 1 1 calc R U . . .
H73C H 0.774770 0.236920 0.014461 0.193 Uiso 1 1 calc R U . . .
C36 C 1.2883(10) 0.4500(8) 0.3327(9) 0.139(5) Uani 0.5 1 d D . P A 1
C18 C 1.2193(12) 0.4391(8) 0.4345(7) 0.166(7) Uani 0.5 1 d D . P A 2
Ni02 Ni 0.69298(3) 0.05301(2) 0.71695(2) 0.04055(13) Uani 1 1 d . . . . .
O3 O 0.1382(3) -0.0147(2) 0.8835(2) 0.1089(10) Uani 1 1 d . . . . .
O4 O 0.8659(3) -0.1313(2) 0.45149(17) 0.1006(10) Uani 1 1 d . . . . .
N11 N 0.7929(2) 0.10510(16) 0.76670(15) 0.0446(6) Uani 1 1 d . . . . .
N12 N 0.6335(2) 0.00108(15) 0.83521(14) 0.0406(6) Uani 1 1 d . . . . .
N13 N 0.5696(2) -0.01646(16) 0.71317(15) 0.0460(7) Uani 1 1 d . . . . .
N14 N 0.8334(2) -0.04132(16) 0.72418(15) 0.0454(6) Uani 1 1 d . . . . .
N15 N 0.7694(2) 0.09793(16) 0.60235(14) 0.0437(6) Uani 1 1 d . . . . .
N16 N 0.5804(2) 0.16502(16) 0.66259(15) 0.0469(6) Uani 1 1 d . . . . .
N17 N 0.4727(3) -0.1315(2) 1.00066(19) 0.0810(10) Uani 1 1 d . . . . .
N18 N 0.3594(3) -0.1518(2) 0.8051(2) 0.0911(11) Uani 1 1 d . . . . .
N19 N 0.7794(3) 0.2336(2) 0.39885(18) 0.0865(11) Uani 1 1 d . . . . .
N20 N 0.4951(3) 0.3384(2) 0.4906(2) 0.0916(12) Uani 1 1 d . . . . .
C37 C 0.8582(3) -0.1143(2) 0.7862(2) 0.0619(10) Uani 1 1 d . . . . .
H37 H 0.811375 -0.127305 0.834385 0.074 Uiso 1 1 calc R U . . .
C38 C 0.9511(4) -0.1712(2) 0.7815(2) 0.0818(13) Uani 1 1 d . . . . .
H38 H 0.965765 -0.222073 0.825328 0.098 Uiso 1 1 calc R U . . .
C39 C 1.0214(4) -0.1514(3) 0.7107(3) 0.0848(13) Uani 1 1 d . . . . .
H39 H 1.084911 -0.188584 0.706436 0.102 Uiso 1 1 calc R U . . .
C40 C 0.9975(3) -0.0764(2) 0.6463(2) 0.0669(11) Uani 1 1 d . . . . .
H40 H 1.044796 -0.062137 0.598197 0.080 Uiso 1 1 calc R U . . .
C41 C 0.9016(3) -0.0224(2) 0.65414(19) 0.0474(8) Uani 1 1 d . . . . .
C42 C 0.8633(3) 0.0549(2) 0.58796(18) 0.0501(8) Uani 1 1 d . . . . .
H42 H 0.904296 0.072776 0.537423 0.060 Uiso 1 1 calc R U . . .
C43 C 0.7113(3) 0.1703(2) 0.54980(17) 0.0481(8) Uani 1 1 d . . . . .
C44 C 0.7471(3) 0.2071(2) 0.4661(2) 0.0600(10) Uani 1 1 d . . . . .
C45 C 0.6125(3) 0.20214(19) 0.58580(19) 0.0481(8) Uani 1 1 d . . . . .
C46 C 0.5470(3) 0.2795(2) 0.5322(2) 0.0638(10) Uani 1 1 d . . . . .
C47 C 0.4829(3) 0.2021(2) 0.7004(2) 0.0601(9) Uani 1 1 d . . . . .
H47A H 0.447489 0.252844 0.659239 0.072 Uiso 1 1 calc R U . . .
H47B H 0.513783 0.216614 0.737344 0.072 Uiso 1 1 calc R U . . .
C48 C 0.3895(3) 0.1453(2) 0.74523(19) 0.0476(8) Uani 1 1 d . . . . .
C49 C 0.3200(3) 0.1223(2) 0.7058(2) 0.0627(10) Uani 1 1 d . . . . .
H49 H 0.330619 0.142210 0.650238 0.075 Uiso 1 1 calc R U . . .
C50 C 0.2332(3) 0.0686(3) 0.7498(3) 0.0741(12) Uani 1 1 d . . . . .
H50 H 0.186185 0.052682 0.724126 0.089 Uiso 1 1 calc R U . . .
C51 C 0.2203(4) 0.0405(3) 0.8328(3) 0.0726(11) Uani 1 1 d . . . . .
C52 C 0.2843(4) 0.0658(3) 0.8709(2) 0.0736(11) Uani 1 1 d . . . . .
H52 H 0.270682 0.048766 0.926023 0.088 Uiso 1 1 calc R U . . .
C53 C 0.3690(3) 0.1167(2) 0.8276(2) 0.0624(10) Uani 1 1 d . . . . .
H53 H 0.414291 0.132565 0.854413 0.075 Uiso 1 1 calc R U . . .
C54 C 0.0756(4) -0.0462(4) 0.8474(4) 0.133(2) Uani 1 1 d . . . . .
H54A H 0.037114 -0.001174 0.803753 0.200 Uiso 1 1 calc R U . . .
H54B H 0.017700 -0.078284 0.886231 0.200 Uiso 1 1 calc R U . . .
H54C H 0.128768 -0.080767 0.827455 0.200 Uiso 1 1 calc R U . . .
C55 C 0.8764(3) 0.1556(2) 0.7305(2) 0.0563(9) Uani 1 1 d . . . . .
H55 H 0.892240 0.175269 0.675127 0.068 Uiso 1 1 calc R U . . .
C56 C 0.9406(3) 0.1801(2) 0.7714(2) 0.0681(10) Uani 1 1 d . . . . .
H56 H 0.998103 0.215517 0.744079 0.082 Uiso 1 1 calc R U . . .
C57 C 0.9174(3) 0.1507(3) 0.8538(3) 0.0742(11) Uani 1 1 d . . . . .
H57 H 0.960298 0.165209 0.882956 0.089 Uiso 1 1 calc R U . . .
C58 C 0.8302(3) 0.0998(2) 0.8920(2) 0.0637(10) Uani 1 1 d . . . . .
H58 H 0.812330 0.080572 0.947192 0.076 Uiso 1 1 calc R U . . .
C59 C 0.7689(3) 0.0773(2) 0.84745(19) 0.0475(8) Uani 1 1 d . . . . .
C60 C 0.6789(3) 0.02094(19) 0.88312(18) 0.0459(8) Uani 1 1 d . . . . .
H60 H 0.654861 0.000002 0.937680 0.055 Uiso 1 1 calc R U . . .
C61 C 0.5535(3) -0.05341(19) 0.85365(18) 0.0435(8) Uani 1 1 d . . . . .
C62 C 0.5059(3) -0.0982(2) 0.9343(2) 0.0554(9) Uani 1 1 d . . . . .
C63 C 0.5212(3) -0.05934(19) 0.7854(2) 0.0455(8) Uani 1 1 d . . . . .
C64 C 0.4301(3) -0.1117(2) 0.7985(2) 0.0569(9) Uani 1 1 d . . . . .
C65 C 0.5271(3) -0.0141(2) 0.64144(18) 0.0554(9) Uani 1 1 d . . . . .
H65A H 0.497772 0.042615 0.607302 0.066 Uiso 1 1 calc R U . . .
H65B H 0.462046 -0.047254 0.658078 0.066 Uiso 1 1 calc R U . . .
C66 C 0.6219(3) -0.0460(2) 0.59332(18) 0.0483(8) Uani 1 1 d . . . . .
C67 C 0.6479(3) 0.0021(2) 0.5122(2) 0.0565(9) Uani 1 1 d . . . . .
H67 H 0.609646 0.055613 0.487957 0.068 Uiso 1 1 calc R U . . .
C68 C 0.7293(3) -0.0278(2) 0.4669(2) 0.0651(10) Uani 1 1 d . . . . .
H68 H 0.745506 0.005271 0.412450 0.078 Uiso 1 1 calc R U . . .
C69 C 0.7868(3) -0.1068(3) 0.5022(2) 0.0671(11) Uani 1 1 d . . . . .
C70 C 0.7642(3) -0.1556(2) 0.5833(2) 0.0702(11) Uani 1 1 d . . . . .
H70 H 0.803957 -0.208623 0.607648 0.084 Uiso 1 1 calc R U . . .
C71 C 0.6812(3) -0.1245(2) 0.6279(2) 0.0616(10) Uani 1 1 d . . . . .
H71 H 0.665429 -0.157414 0.682471 0.074 Uiso 1 1 calc R U . . .
C72 C 0.9162(5) -0.2162(3) 0.4825(3) 0.140(2) Uani 1 1 d . . . . .
H72A H 0.961055 -0.226877 0.439859 0.211 Uiso 1 1 calc R U . . .
H72B H 0.854544 -0.251563 0.505340 0.211 Uiso 1 1 calc R U . . .
H72C H 0.966938 -0.227008 0.523240 0.211 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
Ni01 N1 2.099(3) . ?
Ni01 N2 2.033(4) . ?
Ni01 N3 2.072(4) . ?
Ni01 N4 2.122(4) . ?
Ni01 N5 2.032(4) . ?
Ni01 N6 2.105(4) . ?
O1 C15 1.391(4) . ?
O1 C73 1.421(5) . ?
O2 C33 1.396(5) . ?
O2 C36 1.288(10) . ?
O2 C18 1.241(10) . ?
N1 C1 1.329(4) . ?
N1 C5 1.360(4) . ?
N2 C6 1.298(4) . ?
N2 C7 1.363(4) . ?
N3 C9 1.317(4) . ?
N3 C11 1.458(4) . ?
N4 C19 1.331(5) . ?
N4 C23 1.361(4) . ?
N5 C24 1.301(4) . ?
N5 C25 1.369(4) . ?
N6 C27 1.317(4) . ?
N6 C29 1.473(4) . ?
N7 C8 1.140(4) . ?
N8 C10 1.138(4) . ?
N9 C28 1.130(5) . ?
N10 C26 1.145(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(5) . ?
C5 C6 1.451(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.431(4) . ?
C7 C9 1.418(4) . ?
C9 C10 1.460(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(4) . ?
C12 C13 1.395(5) . ?
C12 C17 1.377(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(5) . ?
C15 C16 1.392(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(5) . ?
C23 C24 1.455(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.428(5) . ?
C25 C27 1.418(4) . ?
C27 C28 1.461(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.503(5) . ?
C30 C31 1.375(5) . ?
C30 C35 1.383(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.400(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.366(6) . ?
C33 C34 1.378(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(5) . ?
C35 H35 0.9300 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
Ni02 N11 2.137(3) . ?
Ni02 N12 2.035(4) . ?
Ni02 N13 2.085(3) . ?
Ni02 N14 2.123(3) . ?
Ni02 N15 2.035(4) . ?
Ni02 N16 2.125(3) . ?
O3 C51 1.415(5) . ?
O3 C54 1.390(5) . ?
O4 C69 1.383(4) . ?
O4 C72 1.430(5) . ?
N11 C55 1.333(4) . ?
N11 C59 1.359(4) . ?
N12 C60 1.303(4) . ?
N12 C61 1.364(4) . ?
N13 C63 1.311(4) . ?
N13 C65 1.475(4) . ?
N14 C37 1.334(4) . ?
N14 C41 1.353(4) . ?
N15 C42 1.294(4) . ?
N15 C43 1.374(4) . ?
N16 C45 1.308(4) . ?
N16 C47 1.467(4) . ?
N17 C62 1.146(4) . ?
N18 C64 1.141(4) . ?
N19 C44 1.152(4) . ?
N20 C46 1.134(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.372(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(4) . ?
C41 C42 1.448(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.424(5) . ?
C43 C45 1.409(4) . ?
C45 C46 1.470(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.505(5) . ?
C48 C49 1.387(5) . ?
C48 C53 1.383(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.413(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.390(6) . ?
C51 C52 1.353(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.366(5) . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9300 . ?
C55 C56 1.385(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.385(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.373(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.394(4) . ?
C59 C60 1.453(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.429(5) . ?
C61 C63 1.434(4) . ?
C63 C64 1.457(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.517(4) . ?
C66 C67 1.385(5) . ?
C66 C71 1.377(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.378(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.376(5) . ?
C69 C70 1.381(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.390(5) . ?
C71 H71 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni01 N4 89.62(15) . . ?
N1 Ni01 N6 92.31(15) . . ?
N2 Ni01 N1 79.05(12) . . ?
N2 Ni01 N3 80.45(11) . . ?
N2 Ni01 N4 95.31(11) . . ?
N2 Ni01 N6 106.02(10) . . ?
N3 Ni01 N1 159.47(10) . . ?
N3 Ni01 N4 93.27(16) . . ?
N3 Ni01 N6 92.36(15) . . ?
N5 Ni01 N1 96.77(12) . . ?
N5 Ni01 N2 172.58(11) . . ?
N5 Ni01 N3 103.73(11) . . ?
N5 Ni01 N4 78.44(11) . . ?
N5 Ni01 N6 80.13(11) . . ?
N6 Ni01 N4 158.56(10) . . ?
C15 O1 C73 117.5(3) . . ?
C36 O2 C33 125.4(9) . . ?
C18 O2 C33 135.7(10) . . ?
C1 N1 Ni01 129.0(2) . . ?
C1 N1 C5 118.6(3) . . ?
C5 N1 Ni01 112.1(2) . . ?
C6 N2 Ni01 115.9(2) . . ?
C6 N2 C7 130.1(3) . . ?
C7 N2 Ni01 113.8(2) . . ?
C9 N3 Ni01 110.9(2) . . ?
C9 N3 C11 122.5(3) . . ?
C11 N3 Ni01 126.47(19) . . ?
C19 N4 Ni01 128.9(2) . . ?
C19 N4 C23 118.6(3) . . ?
C23 N4 Ni01 112.4(2) . . ?
C24 N5 Ni01 116.6(2) . . ?
C24 N5 C25 129.1(3) . . ?
C25 N5 Ni01 114.31(19) . . ?
C27 N6 Ni01 110.1(2) . . ?
C27 N6 C29 121.6(3) . . ?
C29 N6 Ni01 128.2(2) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(3) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.2(3) . . ?
N1 C5 C6 115.5(3) . . ?
C4 C5 C6 124.3(3) . . ?
N2 C6 C5 117.1(3) . . ?
N2 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
N2 C7 C8 122.3(3) . . ?
N2 C7 C9 114.3(3) . . ?
C9 C7 C8 123.5(3) . . ?
N7 C8 C7 177.3(4) . . ?
N3 C9 C7 120.6(3) . . ?
N3 C9 C10 121.0(3) . . ?
C7 C9 C10 118.4(3) . . ?
N8 C10 C9 177.5(4) . . ?
N3 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
N3 C11 C12 112.6(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C13 C12 C11 120.7(3) . . ?
C17 C12 C11 121.5(3) . . ?
C17 C12 C13 117.8(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
O1 C15 C16 124.4(4) . . ?
C14 C15 O1 115.4(3) . . ?
C14 C15 C16 120.2(3) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(4) . . ?
C17 C16 H16 120.7 . . ?
C12 C17 C16 122.2(3) . . ?
C12 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
N4 C19 H19 118.7 . . ?
N4 C19 C20 122.5(4) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(4) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
N4 C23 C22 121.0(3) . . ?
N4 C23 C24 115.0(3) . . ?
C22 C23 C24 124.0(3) . . ?
N5 C24 C23 117.3(3) . . ?
N5 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
N5 C25 C26 122.2(3) . . ?
N5 C25 C27 114.0(3) . . ?
C27 C25 C26 123.8(3) . . ?
N10 C26 C25 176.7(4) . . ?
N6 C27 C25 121.3(3) . . ?
N6 C27 C28 121.1(3) . . ?
C25 C27 C28 117.5(3) . . ?
N9 C28 C27 178.5(4) . . ?
N6 C29 H29A 109.2 . . ?
N6 C29 H29B 109.2 . . ?
N6 C29 C30 112.2(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 C35 117.4(3) . . ?
C35 C30 C29 121.0(3) . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(4) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 O2 118.6(5) . . ?
C32 C33 C34 121.0(4) . . ?
C34 C33 O2 120.4(5) . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(4) . . ?
C35 C34 H34 120.7 . . ?
C30 C35 C34 122.0(4) . . ?
C30 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
O1 C73 H73A 109.5 . . ?
O1 C73 H73B 109.5 . . ?
O1 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N12 Ni02 N11 78.03(14) . . ?
N12 Ni02 N13 80.41(12) . . ?
N12 Ni02 N14 96.46(11) . . ?
N12 Ni02 N16 105.91(11) . . ?
N13 Ni02 N11 158.41(11) . . ?
N13 Ni02 N14 92.23(16) . . ?
N13 Ni02 N16 91.37(16) . . ?
N14 Ni02 N11 91.17(14) . . ?
N14 Ni02 N16 157.63(11) . . ?
N15 Ni02 N11 99.41(14) . . ?
N15 Ni02 N12 173.90(9) . . ?
N15 Ni02 N13 102.15(12) . . ?
N15 Ni02 N14 77.98(11) . . ?
N15 Ni02 N16 79.68(12) . . ?
N16 Ni02 N11 93.55(15) . . ?
C54 O3 C51 116.8(4) . . ?
C69 O4 C72 117.7(3) . . ?
C55 N11 Ni02 129.1(2) . . ?
C55 N11 C59 118.3(3) . . ?
C59 N11 Ni02 112.5(2) . . ?
C60 N12 Ni02 117.2(2) . . ?
C60 N12 C61 128.8(3) . . ?
C61 N12 Ni02 113.97(19) . . ?
C63 N13 Ni02 110.9(2) . . ?
C63 N13 C65 121.1(3) . . ?
C65 N13 Ni02 127.6(2) . . ?
C37 N14 Ni02 128.6(2) . . ?
C37 N14 C41 118.9(3) . . ?
C41 N14 Ni02 112.5(2) . . ?
C42 N15 Ni02 117.0(2) . . ?
C42 N15 C43 128.6(3) . . ?
C43 N15 Ni02 114.4(2) . . ?
C45 N16 Ni02 109.7(2) . . ?
C45 N16 C47 121.4(3) . . ?
C47 N16 Ni02 128.8(2) . . ?
N14 C37 H37 118.9 . . ?
N14 C37 C38 122.3(3) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.8(4) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.9(3) . . ?
C41 C40 H40 120.6 . . ?
N14 C41 C40 121.4(3) . . ?
N14 C41 C42 115.5(3) . . ?
C40 C41 C42 123.0(3) . . ?
N15 C42 C41 116.9(3) . . ?
N15 C42 H42 121.5 . . ?
C41 C42 H42 121.5 . . ?
N15 C43 C44 122.0(3) . . ?
N15 C43 C45 114.0(3) . . ?
C45 C43 C44 123.9(3) . . ?
N19 C44 C43 176.9(4) . . ?
N16 C45 C43 122.0(3) . . ?
N16 C45 C46 121.7(3) . . ?
C43 C45 C46 116.3(3) . . ?
N20 C46 C45 178.8(4) . . ?
N16 C47 H47A 109.0 . . ?
N16 C47 H47B 109.0 . . ?
N16 C47 C48 112.9(3) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C49 C48 C47 121.7(3) . . ?
C53 C48 C47 119.7(3) . . ?
C53 C48 C49 118.5(4) . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.3(4) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 121.1 . . ?
C51 C50 C49 117.9(4) . . ?
C51 C50 H50 121.1 . . ?
C50 C51 O3 123.2(4) . . ?
C52 C51 O3 114.9(4) . . ?
C52 C51 C50 121.9(4) . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.5(4) . . ?
C53 C52 H52 120.3 . . ?
C48 C53 H53 119.0 . . ?
C52 C53 C48 121.9(4) . . ?
C52 C53 H53 119.0 . . ?
O3 C54 H54A 109.5 . . ?
O3 C54 H54B 109.5 . . ?
O3 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N11 C55 H55 118.5 . . ?
N11 C55 C56 123.1(3) . . ?
C56 C55 H55 118.5 . . ?
C55 C56 H56 120.7 . . ?
C55 C56 C57 118.6(4) . . ?
C57 C56 H56 120.7 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.2(3) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.4(4) . . ?
C59 C58 H58 120.3 . . ?
N11 C59 C58 121.4(3) . . ?
N11 C59 C60 115.3(3) . . ?
C58 C59 C60 123.3(3) . . ?
N12 C60 C59 117.0(3) . . ?
N12 C60 H60 121.5 . . ?
C59 C60 H60 121.5 . . ?
N12 C61 C62 121.6(3) . . ?
N12 C61 C63 114.0(3) . . ?
C62 C61 C63 124.3(3) . . ?
N17 C62 C61 175.2(4) . . ?
N13 C63 C61 120.6(3) . . ?
N13 C63 C64 121.4(3) . . ?
C61 C63 C64 118.0(3) . . ?
N18 C64 C63 176.9(4) . . ?
N13 C65 H65A 109.0 . . ?
N13 C65 H65B 109.0 . . ?
N13 C65 C66 113.0(3) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.0 . . ?
C66 C65 H65B 109.0 . . ?
C67 C66 C65 120.5(3) . . ?
C71 C66 C65 121.3(3) . . ?
C71 C66 C67 118.2(3) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.1(3) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0(3) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 O4 115.5(4) . . ?
C68 C69 C70 120.2(4) . . ?
C70 C69 O4 124.3(4) . . ?
C69 C70 H70 120.5 . . ?
C69 C70 C71 119.0(4) . . ?
C71 C70 H70 120.5 . . ?
C66 C71 C70 121.5(3) . . ?
C66 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
O4 C72 H72A 109.5 . . ?
O4 C72 H72B 109.5 . . ?
O4 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
Ni01 N1 C1 C2 170.5(3) . . . . ?
Ni01 N1 C5 C4 -171.6(2) . . . . ?
Ni01 N1 C5 C6 6.6(3) . . . . ?
Ni01 N2 C6 C5 -1.0(4) . . . . ?
Ni01 N2 C7 C8 -176.7(3) . . . . ?
Ni01 N2 C7 C9 2.5(3) . . . . ?
Ni01 N3 C9 C7 -0.8(4) . . . . ?
Ni01 N3 C9 C10 -178.9(2) . . . . ?
Ni01 N3 C11 C12 -66.7(4) . . . . ?
Ni01 N4 C19 C20 179.3(4) . . . . ?
Ni01 N4 C23 C22 -177.3(3) . . . . ?
Ni01 N4 C23 C24 3.7(3) . . . . ?
Ni01 N5 C24 C23 -3.8(4) . . . . ?
Ni01 N5 C25 C26 176.7(2) . . . . ?
Ni01 N5 C25 C27 -4.5(3) . . . . ?
Ni01 N6 C27 C25 1.4(4) . . . . ?
Ni01 N6 C27 C28 -177.3(2) . . . . ?
Ni01 N6 C29 C30 61.2(4) . . . . ?
O1 C15 C16 C17 178.7(3) . . . . ?
O2 C33 C34 C35 179.0(4) . . . . ?
N1 C1 C2 C3 0.4(6) . . . . ?
N1 C5 C6 N2 -4.0(4) . . . . ?
N2 C7 C9 N3 -1.2(4) . . . . ?
N2 C7 C9 C10 177.0(3) . . . . ?
N3 C11 C12 C13 126.0(3) . . . . ?
N3 C11 C12 C17 -55.5(4) . . . . ?
N4 C19 C20 C21 -2.1(8) . . . . ?
N4 C23 C24 N5 -0.2(4) . . . . ?
N5 C25 C27 N6 2.0(4) . . . . ?
N5 C25 C27 C28 -179.3(3) . . . . ?
N6 C29 C30 C31 -118.7(4) . . . . ?
N6 C29 C30 C35 63.3(4) . . . . ?
C1 N1 C5 C4 2.2(5) . . . . ?
C1 N1 C5 C6 -179.7(3) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C4 C5 N1 -0.8(5) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
C4 C5 C6 N2 174.1(3) . . . . ?
C5 N1 C1 C2 -2.0(5) . . . . ?
C6 N2 C7 C8 -2.3(5) . . . . ?
C6 N2 C7 C9 177.0(3) . . . . ?
C7 N2 C6 C5 -175.3(3) . . . . ?
C8 C7 C9 N3 178.1(3) . . . . ?
C8 C7 C9 C10 -3.8(5) . . . . ?
C9 N3 C11 C12 118.7(3) . . . . ?
C11 N3 C9 C7 174.6(3) . . . . ?
C11 N3 C9 C10 -3.6(5) . . . . ?
C11 C12 C13 C14 177.4(3) . . . . ?
C11 C12 C17 C16 -177.2(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C12 C17 C16 1.4(5) . . . . ?
C13 C14 C15 O1 -178.5(3) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C15 C16 C17 C12 -0.3(6) . . . . ?
C17 C12 C13 C14 -1.2(5) . . . . ?
C19 N4 C23 C22 2.3(5) . . . . ?
C19 N4 C23 C24 -176.6(3) . . . . ?
C19 C20 C21 C22 2.4(8) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C21 C22 C23 N4 -1.9(6) . . . . ?
C21 C22 C23 C24 176.9(4) . . . . ?
C22 C23 C24 N5 -179.1(3) . . . . ?
C23 N4 C19 C20 -0.3(6) . . . . ?
C24 N5 C25 C26 -4.4(5) . . . . ?
C24 N5 C25 C27 174.4(3) . . . . ?
C25 N5 C24 C23 177.3(3) . . . . ?
C26 C25 C27 N6 -179.2(3) . . . . ?
C26 C25 C27 C28 -0.5(5) . . . . ?
C27 N6 C29 C30 -123.0(3) . . . . ?
C29 N6 C27 C25 -175.1(3) . . . . ?
C29 N6 C27 C28 6.2(5) . . . . ?
C29 C30 C31 C32 -179.9(3) . . . . ?
C29 C30 C35 C34 -179.1(3) . . . . ?
C30 C31 C32 C33 -1.2(6) . . . . ?
C31 C30 C35 C34 2.9(5) . . . . ?
C31 C32 C33 O2 -178.0(4) . . . . ?
C31 C32 C33 C34 3.3(7) . . . . ?
C32 C33 C34 C35 -2.3(7) . . . . ?
C33 C34 C35 C30 -0.9(6) . . . . ?
C35 C30 C31 C32 -1.9(5) . . . . ?
C73 O1 C15 C14 171.7(4) . . . . ?
C73 O1 C15 C16 -8.2(6) . . . . ?
C36 O2 C33 C32 170.0(9) . . . . ?
C36 O2 C33 C34 -11.3(11) . . . . ?
C18 O2 C33 C32 12.9(12) . . . . ?
C18 O2 C33 C34 -168.4(11) . . . . ?
Ni02 N11 C55 C56 -175.1(2) . . . . ?
Ni02 N11 C59 C58 175.9(2) . . . . ?
Ni02 N11 C59 C60 -2.0(3) . . . . ?
Ni02 N12 C60 C59 -0.9(3) . . . . ?
Ni02 N12 C61 C62 177.5(2) . . . . ?
Ni02 N12 C61 C63 -3.9(3) . . . . ?
Ni02 N13 C63 C61 1.1(3) . . . . ?
Ni02 N13 C63 C64 178.7(2) . . . . ?
Ni02 N13 C65 C66 66.7(4) . . . . ?
Ni02 N14 C37 C38 177.8(3) . . . . ?
Ni02 N14 C41 C40 -179.4(3) . . . . ?
Ni02 N14 C41 C42 -2.9(3) . . . . ?
Ni02 N15 C42 C41 2.4(4) . . . . ?
Ni02 N15 C43 C44 -175.1(3) . . . . ?
Ni02 N15 C43 C45 2.8(3) . . . . ?
Ni02 N16 C45 C43 -2.5(4) . . . . ?
Ni02 N16 C45 C46 177.3(2) . . . . ?
Ni02 N16 C47 C48 -57.4(4) . . . . ?
O3 C51 C52 C53 177.6(3) . . . . ?
O4 C69 C70 C71 -179.0(3) . . . . ?
N11 C55 C56 C57 0.2(5) . . . . ?
N11 C59 C60 N12 2.0(4) . . . . ?
N12 C61 C63 N13 1.8(4) . . . . ?
N12 C61 C63 C64 -175.8(3) . . . . ?
N13 C65 C66 C67 -125.6(3) . . . . ?
N13 C65 C66 C71 56.8(4) . . . . ?
N14 C37 C38 C39 1.0(6) . . . . ?
N14 C41 C42 N15 0.5(4) . . . . ?
N15 C43 C45 N16 0.0(5) . . . . ?
N15 C43 C45 C46 -179.9(3) . . . . ?
N16 C47 C48 C49 -66.5(4) . . . . ?
N16 C47 C48 C53 115.4(3) . . . . ?
C37 N14 C41 C40 -1.3(5) . . . . ?
C37 N14 C41 C42 175.2(3) . . . . ?
C37 C38 C39 C40 -0.8(7) . . . . ?
C38 C39 C40 C41 -0.5(6) . . . . ?
C39 C40 C41 N14 1.5(5) . . . . ?
C39 C40 C41 C42 -174.7(4) . . . . ?
C40 C41 C42 N15 176.9(3) . . . . ?
C41 N14 C37 C38 0.0(5) . . . . ?
C42 N15 C43 C44 3.5(5) . . . . ?
C42 N15 C43 C45 -178.7(3) . . . . ?
C43 N15 C42 C41 -176.2(3) . . . . ?
C44 C43 C45 N16 177.8(3) . . . . ?
C44 C43 C45 C46 -2.1(5) . . . . ?
C45 N16 C47 C48 125.2(3) . . . . ?
C47 N16 C45 C43 175.2(3) . . . . ?
C47 N16 C45 C46 -4.9(5) . . . . ?
C47 C48 C49 C50 179.9(3) . . . . ?
C47 C48 C53 C52 179.2(3) . . . . ?
C48 C49 C50 C51 0.1(5) . . . . ?
C49 C48 C53 C52 1.1(5) . . . . ?
C49 C50 C51 O3 -178.7(3) . . . . ?
C49 C50 C51 C52 2.9(6) . . . . ?
C50 C51 C52 C53 -3.9(6) . . . . ?
C51 C52 C53 C48 1.9(6) . . . . ?
C53 C48 C49 C50 -2.0(5) . . . . ?
C54 O3 C51 C50 5.3(6) . . . . ?
C54 O3 C51 C52 -176.2(4) . . . . ?
C55 N11 C59 C58 -0.7(4) . . . . ?
C55 N11 C59 C60 -178.6(3) . . . . ?
C55 C56 C57 C58 -1.3(6) . . . . ?
C56 C57 C58 C59 1.5(6) . . . . ?
C57 C58 C59 N11 -0.5(5) . . . . ?
C57 C58 C59 C60 177.2(3) . . . . ?
C58 C59 C60 N12 -175.9(3) . . . . ?
C59 N11 C55 C56 0.8(5) . . . . ?
C60 N12 C61 C62 0.5(5) . . . . ?
C60 N12 C61 C63 179.1(3) . . . . ?
C61 N12 C60 C59 176.0(3) . . . . ?
C62 C61 C63 N13 -179.6(3) . . . . ?
C62 C61 C63 C64 2.7(5) . . . . ?
C63 N13 C65 C66 -120.7(3) . . . . ?
C65 N13 C63 C61 -172.5(3) . . . . ?
C65 N13 C63 C64 5.0(4) . . . . ?
C65 C66 C67 C68 -176.5(3) . . . . ?
C65 C66 C71 C70 176.9(3) . . . . ?
C66 C67 C68 C69 -0.2(5) . . . . ?
C67 C66 C71 C70 -0.7(5) . . . . ?
C67 C68 C69 O4 179.3(3) . . . . ?
C67 C68 C69 C70 -0.9(6) . . . . ?
C68 C69 C70 C71 1.3(6) . . . . ?
C69 C70 C71 C66 -0.5(6) . . . . ?
C71 C66 C67 C68 1.0(5) . . . . ?
C72 O4 C69 C68 -171.9(4) . . . . ?
C72 O4 C69 C70 8.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co-2CF3_BPh4
_audit_block_doi                 10.5517/ccdc.csd.cc2bvk2v
_database_code_depnum_ccdc_archive 'CCDC 2170467'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal' 'University of Calcutta'
_audit_update_record             
;
2022-10-11 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-09-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 Co F6 N10, C24 H20 B'
_chemical_formula_sum            'C60 H42 B Co F6 N10'
_chemical_formula_weight         1086.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8487(9)
_cell_length_b                   13.9831(12)
_cell_length_c                   18.4002(15)
_cell_angle_alpha                91.7250(10)
_cell_angle_beta                 90.4220(10)
_cell_angle_gamma                110.7980(10)
_cell_volume                     2607.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0981 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.7082.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark pink'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.262
_diffrn_reflns_theta_min         1.880
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7556
_reflns_number_total             11647
_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       'Bruker APEX-II'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SIR97  (Burla et al.,  2007)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         11647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      0.896
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: F1(0.5) F2(0.5) F4(0.5) F5(0.5) F7(0.5) F8(0.5) F6(0.5) F3(0.5)
 F9(0.5) F10(0.5) F11(0.5) F13(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C29(H29A,H29B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C31(H31), C32(H32),
  C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.78429(2) 0.66778(2) 0.77066(2) 0.02909(8) Uani 1 1 d . . . . .
N1 N 0.74236(13) 0.52307(11) 0.74416(8) 0.0306(4) Uani 1 1 d . . . . .
N2 N 0.66683(13) 0.61265(12) 0.84605(8) 0.0292(3) Uani 1 1 d . . . . .
N3 N 0.79612(14) 0.79855(11) 0.81584(8) 0.0336(4) Uani 1 1 d . . . . .
N4 N 0.48952(17) 0.62785(16) 0.99845(10) 0.0625(6) Uani 1 1 d . . . . .
N5 N 0.7096(3) 0.93248(18) 0.95653(13) 0.0929(8) Uani 1 1 d . . . . .
N6 N 0.65485(14) 0.68220(12) 0.70249(8) 0.0333(4) Uani 1 1 d . . . . .
N7 N 0.89992(13) 0.71953(11) 0.69364(8) 0.0307(4) Uani 1 1 d . . . . .
N8 N 1.27618(18) 0.71086(15) 0.82206(11) 0.0656(6) Uani 1 1 d . . . . .
N9 N 1.21254(17) 0.79718(15) 0.61641(10) 0.0593(5) Uani 1 1 d . . . . .
N10 N 0.94167(13) 0.66935(11) 0.82144(8) 0.0305(4) Uani 1 1 d . . . . .
C1 C 0.52615(18) 0.66285(17) 0.71253(11) 0.0463(6) Uani 1 1 d . . . . .
H1 H 0.487234 0.631796 0.754741 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6380(2) 0.75231(17) 0.58751(11) 0.0488(6) Uani 1 1 d . . . . .
H2 H 0.677233 0.782195 0.545035 0.059 Uiso 1 1 calc R U . . .
C3 C 0.70974(18) 0.72505(15) 0.63993(10) 0.0362(5) Uani 1 1 d . . . . .
C4 C 0.84889(18) 0.74190(15) 0.63540(10) 0.0384(5) Uani 1 1 d . . . . .
H4 H 0.897713 0.766663 0.594257 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4508(2) 0.68802(19) 0.66166(12) 0.0592(7) Uani 1 1 d . . . . .
H5 H 0.361471 0.673583 0.669500 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5061(2) 0.73395(19) 0.59991(12) 0.0570(6) Uani 1 1 d . . . . .
H6 H 0.455538 0.752943 0.566154 0.068 Uiso 1 1 calc R U . . .
C7 C 1.02802(16) 0.72757(14) 0.70787(10) 0.0332(4) Uani 1 1 d . . . . .
C8 C 1.13072(18) 0.76595(15) 0.65739(11) 0.0387(5) Uani 1 1 d . . . . .
C9 C 1.04459(16) 0.70033(14) 0.77829(10) 0.0324(4) Uani 1 1 d . . . . .
C10 C 1.17466(19) 0.70685(16) 0.80339(11) 0.0419(5) Uani 1 1 d . . . . .
C11 C 0.95369(18) 0.63909(14) 0.89557(9) 0.0357(5) Uani 1 1 d . . . . .
H11A H 0.896795 0.661848 0.926540 0.043 Uiso 1 1 calc R U . . .
H11B H 1.043751 0.673811 0.912867 0.043 Uiso 1 1 calc R U . . .
C12 C 0.91857(17) 0.52532(15) 0.90303(10) 0.0335(5) Uani 1 1 d . . . . .
C13 C 0.96861(18) 0.46874(16) 0.85678(11) 0.0416(5) Uani 1 1 d . . . . .
H13 H 1.022042 0.501038 0.818891 0.050 Uiso 1 1 calc R U . . .
C14 C 0.94137(19) 0.36632(16) 0.86544(11) 0.0457(5) Uani 1 1 d . . . . .
H14 H 0.977088 0.330052 0.834107 0.055 Uiso 1 1 calc R U . . .
C15 C 0.86052(19) 0.31708(16) 0.92097(11) 0.0438(5) Uani 1 1 d . . . . .
C16 C 0.80864(19) 0.37183(18) 0.96730(11) 0.0487(6) Uani 1 1 d . . . . .
H16 H 0.753644 0.339102 1.004497 0.058 Uiso 1 1 calc R U . . .
C17 C 0.83840(18) 0.47504(17) 0.95840(10) 0.0437(5) Uani 1 1 d . . . . .
H17 H 0.803910 0.511560 0.990240 0.052 Uiso 1 1 calc R U . . .
C19 C 0.79106(18) 0.47960(16) 0.69154(10) 0.0402(5) Uani 1 1 d . . . . .
H19 H 0.847766 0.521267 0.658285 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7603(2) 0.37549(16) 0.68483(11) 0.0475(5) Uani 1 1 d . . . . .
H20 H 0.797874 0.347830 0.648414 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6743(2) 0.31284(16) 0.73197(12) 0.0503(6) Uani 1 1 d . . . . .
H21 H 0.652079 0.242249 0.727605 0.060 Uiso 1 1 calc R U . . .
C22 C 0.62072(19) 0.35549(16) 0.78613(11) 0.0435(5) Uani 1 1 d . . . . .
H22 H 0.560952 0.314120 0.818280 0.052 Uiso 1 1 calc R U . . .
C23 C 0.65713(16) 0.45974(15) 0.79168(10) 0.0325(4) Uani 1 1 d . . . . .
C24 C 0.61639(16) 0.51439(15) 0.84837(10) 0.0336(5) Uani 1 1 d . . . . .
H24 H 0.557906 0.481239 0.884083 0.040 Uiso 1 1 calc R U . . .
C25 C 0.64829(17) 0.68470(15) 0.89296(10) 0.0338(4) Uani 1 1 d . . . . .
C26 C 0.56085(19) 0.65606(16) 0.95206(11) 0.0408(5) Uani 1 1 d . . . . .
C27 C 0.72024(18) 0.78434(15) 0.87364(10) 0.0362(5) Uani 1 1 d . . . . .
C28 C 0.7137(2) 0.86869(18) 0.91846(12) 0.0523(6) Uani 1 1 d . . . . .
C29 C 0.86559(18) 0.90168(15) 0.78962(11) 0.0426(5) Uani 1 1 d . . . . .
H29A H 0.836871 0.950189 0.816890 0.051 Uiso 1 1 calc R U . . .
H29B H 0.841759 0.903540 0.738909 0.051 Uiso 1 1 calc R U . . .
C30 C 1.01314(19) 0.93414(14) 0.79682(11) 0.0397(5) Uani 1 1 d . . . . .
C31 C 1.0917(2) 0.96960(15) 0.73799(12) 0.0494(6) Uani 1 1 d . . . . .
H31 H 1.052915 0.974315 0.693643 0.059 Uiso 1 1 calc R U . . .
C32 C 1.2266(2) 0.99823(17) 0.74358(13) 0.0584(6) Uani 1 1 d . . . . .
H32 H 1.278663 1.022432 0.703415 0.070 Uiso 1 1 calc R U . . .
C33 C 1.2838(2) 0.99078(17) 0.80894(15) 0.0591(6) Uani 1 1 d . . . . .
C34 C 1.2074(2) 0.95750(18) 0.86902(13) 0.0608(7) Uani 1 1 d . . . . .
H34 H 1.246810 0.954241 0.913472 0.073 Uiso 1 1 calc R U . . .
C35 C 1.0723(2) 0.92906(16) 0.86303(12) 0.0514(6) Uani 1 1 d . . . . .
H35 H 1.020590 0.906359 0.903519 0.062 Uiso 1 1 calc R U . . .
C37 C 0.20923(18) 0.33000(16) 0.72431(10) 0.0378(5) Uani 1 1 d . . . . .
C38 C 0.2226(2) 0.25981(18) 0.77336(12) 0.0507(6) Uani 1 1 d . . . . .
H38 H 0.205378 0.192774 0.756707 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2601(2) 0.2850(2) 0.84533(12) 0.0571(6) Uani 1 1 d . . . . .
H39 H 0.267448 0.235417 0.875847 0.069 Uiso 1 1 calc R U . . .
C40 C 0.2865(2) 0.3829(2) 0.87184(12) 0.0551(6) Uani 1 1 d . . . . .
H40 H 0.309329 0.399932 0.920593 0.066 Uiso 1 1 calc R U . . .
C41 C 0.27858(19) 0.45519(18) 0.82540(12) 0.0508(6) Uani 1 1 d . . . . .
H41 H 0.299265 0.522537 0.842260 0.061 Uiso 1 1 calc R U . . .
C42 C 0.23998(18) 0.42868(16) 0.75337(11) 0.0433(5) Uani 1 1 d . . . . .
H42 H 0.234427 0.479220 0.723190 0.052 Uiso 1 1 calc R U . . .
C43 C 0.18766(19) 0.39308(16) 0.58973(11) 0.0409(5) Uani 1 1 d . . . . .
C44 C 0.2876(2) 0.42325(18) 0.53925(12) 0.0563(6) Uani 1 1 d . . . . .
H44 H 0.341068 0.384455 0.532951 0.068 Uiso 1 1 calc R U . . .
C45 C 0.3109(3) 0.5095(2) 0.49764(13) 0.0751(8) Uani 1 1 d . . . . .
H45 H 0.377843 0.526300 0.463814 0.090 Uiso 1 1 calc R U . . .
C46 C 0.2357(3) 0.5694(2) 0.50630(15) 0.0766(8) Uani 1 1 d . . . . .
H46 H 0.252198 0.627726 0.479336 0.092 Uiso 1 1 calc R U . . .
C47 C 0.1363(3) 0.54221(19) 0.55517(15) 0.0679(7) Uani 1 1 d . . . . .
H47 H 0.083579 0.581667 0.561167 0.081 Uiso 1 1 calc R U . . .
C48 C 0.1137(2) 0.45690(17) 0.59551(13) 0.0541(6) Uani 1 1 d . . . . .
H48 H 0.045383 0.440609 0.628525 0.065 Uiso 1 1 calc R U . . .
C49 C -0.00494(18) 0.22891(15) 0.63870(10) 0.0373(5) Uani 1 1 d . . . . .
C50 C -0.07281(19) 0.17087(16) 0.69592(11) 0.0448(5) Uani 1 1 d . . . . .
H50 H -0.027712 0.174299 0.739669 0.054 Uiso 1 1 calc R U . . .
C51 C -0.2045(2) 0.10837(17) 0.69039(12) 0.0507(6) Uani 1 1 d . . . . .
H51 H -0.245394 0.070359 0.729758 0.061 Uiso 1 1 calc R U . . .
C52 C -0.2746(2) 0.10240(17) 0.62697(13) 0.0512(6) Uani 1 1 d . . . . .
H52 H -0.362792 0.060083 0.623002 0.061 Uiso 1 1 calc R U . . .
C53 C -0.2134(2) 0.15944(16) 0.56956(12) 0.0477(6) Uani 1 1 d . . . . .
H53 H -0.260256 0.156741 0.526546 0.057 Uiso 1 1 calc R U . . .
C54 C -0.08170(19) 0.22105(16) 0.57576(11) 0.0420(5) Uani 1 1 d . . . . .
H54 H -0.042187 0.259157 0.536141 0.050 Uiso 1 1 calc R U . . .
C55 C 0.22756(18) 0.21483(15) 0.60877(10) 0.0365(5) Uani 1 1 d . . . . .
C56 C 0.1615(2) 0.12251(16) 0.57221(11) 0.0426(5) Uani 1 1 d . . . . .
H56 H 0.070877 0.103024 0.564850 0.051 Uiso 1 1 calc R U . . .
C57 C 0.2238(2) 0.05748(17) 0.54595(12) 0.0528(6) Uani 1 1 d . . . . .
H57 H 0.175022 -0.004186 0.522153 0.063 Uiso 1 1 calc R U . . .
C58 C 0.3577(2) 0.08489(19) 0.55536(12) 0.0559(6) Uani 1 1 d . . . . .
H58 H 0.400474 0.042068 0.537935 0.067 Uiso 1 1 calc R U . . .
C59 C 0.4273(2) 0.17559(19) 0.59053(11) 0.0511(6) Uani 1 1 d . . . . .
H59 H 0.518207 0.194932 0.596670 0.061 Uiso 1 1 calc R U . . .
C60 C 0.36380(19) 0.23896(17) 0.61710(11) 0.0462(5) Uani 1 1 d . . . . .
H60 H 0.413443 0.299933 0.641443 0.055 Uiso 1 1 calc R U . . .
B1 B 0.1559(2) 0.29353(18) 0.64035(12) 0.0375(6) Uani 1 1 d . . . . .
F1 F 0.7706(14) 0.1497(8) 0.8772(6) 0.143(5) Uani 0.5 1 d . . P A 2
F2 F 0.7196(9) 0.1642(8) 0.9667(7) 0.145(5) Uani 0.5 1 d . . P A 1
C18 C 0.8312(3) 0.2062(2) 0.93056(17) 0.0643(7) Uani 1 1 d . . . . .
F4 F 0.9385(11) 0.1831(8) 0.9367(8) 0.172(5) Uani 0.5 1 d . . P A 2
F5 F 1.4722(11) 0.9661(10) 0.8544(12) 0.156(8) Uani 0.5 1 d . . P B 2
C36 C 1.4303(3) 1.0208(4) 0.8155(3) 0.1008(12) Uani 1 1 d . . . . .
F7 F 1.4765(8) 1.1159(8) 0.8561(7) 0.146(3) Uani 0.5 1 d . . P B 2
F8 F 1.4917(7) 1.0460(14) 0.7566(6) 0.158(4) Uani 0.5 1 d . . P B 2
F6 F 1.4948(7) 1.1087(8) 0.7995(10) 0.156(5) Uani 0.5 1 d . . P B 1
F3 F 1.4721(7) 0.9596(10) 0.7668(10) 0.176(4) Uani 0.5 1 d . . P B 1
F9 F 1.4677(12) 0.9995(17) 0.8760(10) 0.199(9) Uani 0.5 1 d . . P B 1
F10 F 0.7647(15) 0.1702(7) 0.9860(5) 0.140(5) Uani 0.5 1 d . . P A 2
F11 F 0.8181(14) 0.1536(6) 0.8718(4) 0.116(5) Uani 0.5 1 d . . P A 1
F13 F 0.9190(11) 0.1892(7) 0.9699(4) 0.104(4) Uani 0.5 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.9551(15) . ?
Co1 N2 1.8802(13) . ?
Co1 N3 1.9472(15) . ?
Co1 N6 1.9433(14) . ?
Co1 N7 1.8839(14) . ?
Co1 N10 1.9332(14) . ?
N1 C19 1.337(2) . ?
N1 C23 1.371(2) . ?
N2 C24 1.288(2) . ?
N2 C25 1.376(2) . ?
N3 C27 1.326(2) . ?
N3 C29 1.468(2) . ?
N4 C26 1.138(2) . ?
N5 C28 1.131(3) . ?
N6 C1 1.340(2) . ?
N6 C3 1.355(2) . ?
N7 C4 1.299(2) . ?
N7 C7 1.376(2) . ?
N8 C10 1.133(2) . ?
N9 C8 1.141(2) . ?
N10 C9 1.325(2) . ?
N10 C11 1.459(2) . ?
C1 H1 0.9300 . ?
C1 C5 1.372(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(2) . ?
C2 C6 1.384(3) . ?
C3 C4 1.446(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.358(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.419(2) . ?
C7 C9 1.390(2) . ?
C9 C10 1.452(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.509(3) . ?
C12 C13 1.384(2) . ?
C12 C17 1.382(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(3) . ?
C15 C16 1.380(3) . ?
C15 C18 1.484(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.375(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(3) . ?
C23 C24 1.437(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.419(2) . ?
C25 C27 1.392(3) . ?
C27 C28 1.442(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.504(3) . ?
C30 C31 1.374(3) . ?
C30 C35 1.388(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(3) . ?
C33 C34 1.377(3) . ?
C33 C36 1.496(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(3) . ?
C35 H35 0.9300 . ?
C37 C38 1.397(3) . ?
C37 C42 1.388(3) . ?
C37 B1 1.647(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.380(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(3) . ?
C43 C48 1.399(3) . ?
C43 B1 1.633(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.395(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.368(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.364(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.372(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.396(3) . ?
C49 C54 1.400(3) . ?
C49 B1 1.655(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.386(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.373(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.370(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.384(3) . ?
C55 C60 1.400(2) . ?
C55 B1 1.652(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.389(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.373(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.364(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.383(3) . ?
C60 H60 0.9300 . ?
F1 C18 1.264(10) . ?
F2 C18 1.336(9) . ?
C18 F4 1.320(10) . ?
C18 F10 1.264(8) . ?
C18 F11 1.268(8) . ?
C18 F13 1.283(8) . ?
F5 C36 1.256(12) . ?
C36 F7 1.429(10) . ?
C36 F8 1.269(9) . ?
C36 F6 1.226(9) . ?
C36 F3 1.405(9) . ?
C36 F9 1.261(15) . ?

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
N2 Co1 N1 82.24(6) . . ?
N2 Co1 N3 83.85(6) . . ?
N2 Co1 N6 96.83(6) . . ?
N2 Co1 N7 178.41(7) . . ?
N2 Co1 N10 96.43(6) . . ?
N3 Co1 N1 166.09(6) . . ?
N6 Co1 N1 93.27(6) . . ?
N6 Co1 N3 88.15(6) . . ?
N7 Co1 N1 96.26(6) . . ?
N7 Co1 N3 97.64(6) . . ?
N7 Co1 N6 82.69(6) . . ?
N7 Co1 N10 84.09(6) . . ?
N10 Co1 N1 89.70(6) . . ?
N10 Co1 N3 92.08(6) . . ?
N10 Co1 N6 166.69(6) . . ?
C19 N1 Co1 129.83(13) . . ?
C19 N1 C23 117.63(16) . . ?
C23 N1 Co1 112.33(11) . . ?
C24 N2 Co1 117.24(12) . . ?
C24 N2 C25 128.42(15) . . ?
C25 N2 Co1 114.33(12) . . ?
C27 N3 Co1 110.63(12) . . ?
C27 N3 C29 121.02(16) . . ?
C29 N3 Co1 128.09(12) . . ?
C1 N6 Co1 128.39(13) . . ?
C1 N6 C3 118.89(16) . . ?
C3 N6 Co1 112.50(11) . . ?
C4 N7 Co1 116.56(12) . . ?
C4 N7 C7 129.37(15) . . ?
C7 N7 Co1 114.07(12) . . ?
C9 N10 Co1 110.42(12) . . ?
C9 N10 C11 121.55(15) . . ?
C11 N10 Co1 128.01(11) . . ?
N6 C1 H1 119.4 . . ?
N6 C1 C5 121.17(19) . . ?
C5 C1 H1 119.4 . . ?
C3 C2 H2 120.9 . . ?
C3 C2 C6 118.13(19) . . ?
C6 C2 H2 120.9 . . ?
N6 C3 C2 121.92(17) . . ?
N6 C3 C4 113.70(16) . . ?
C2 C3 C4 124.35(18) . . ?
N7 C4 C3 114.33(16) . . ?
N7 C4 H4 122.8 . . ?
C3 C4 H4 122.8 . . ?
C1 C5 H5 119.9 . . ?
C6 C5 C1 120.24(19) . . ?
C6 C5 H5 119.9 . . ?
C2 C6 H6 120.2 . . ?
C5 C6 C2 119.59(19) . . ?
C5 C6 H6 120.2 . . ?
N7 C7 C8 122.96(16) . . ?
N7 C7 C9 111.86(15) . . ?
C9 C7 C8 125.05(17) . . ?
N9 C8 C7 179.3(2) . . ?
N10 C9 C7 119.45(16) . . ?
N10 C9 C10 121.17(17) . . ?
C7 C9 C10 119.37(16) . . ?
N8 C10 C9 178.9(2) . . ?
N10 C11 H11A 108.7 . . ?
N10 C11 H11B 108.7 . . ?
N10 C11 C12 114.07(15) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C13 C12 C11 121.58(17) . . ?
C17 C12 C11 120.49(17) . . ?
C17 C12 C13 117.89(19) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.63(18) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.74(19) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C18 119.8(2) . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 C18 120.6(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.93(19) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.22(19) . . ?
C16 C17 H17 119.4 . . ?
N1 C19 H19 118.8 . . ?
N1 C19 C20 122.34(18) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.65(19) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.82(19) . . ?
C23 C22 H22 120.6 . . ?
N1 C23 C24 113.10(16) . . ?
C22 C23 N1 122.26(17) . . ?
C22 C23 C24 124.58(17) . . ?
N2 C24 C23 115.06(16) . . ?
N2 C24 H24 122.5 . . ?
C23 C24 H24 122.5 . . ?
N2 C25 C26 121.54(17) . . ?
N2 C25 C27 112.36(15) . . ?
C27 C25 C26 126.06(18) . . ?
N4 C26 C25 176.4(2) . . ?
N3 C27 C25 118.83(17) . . ?
N3 C27 C28 122.04(18) . . ?
C25 C27 C28 119.09(17) . . ?
N5 C28 C27 176.6(3) . . ?
N3 C29 H29A 109.0 . . ?
N3 C29 H29B 109.0 . . ?
N3 C29 C30 112.96(15) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C31 C30 C29 120.55(19) . . ?
C31 C30 C35 118.87(19) . . ?
C35 C30 C29 120.58(18) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.1(2) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(2) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 120.5(2) . . ?
C32 C33 C36 119.9(3) . . ?
C34 C33 C36 119.6(3) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C38 C37 B1 120.85(19) . . ?
C42 C37 C38 114.45(19) . . ?
C42 C37 B1 124.67(18) . . ?
C37 C38 H38 118.4 . . ?
C39 C38 C37 123.2(2) . . ?
C39 C38 H38 118.4 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.9(2) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 118.6 . . ?
C41 C42 C37 122.9(2) . . ?
C41 C42 H42 118.6 . . ?
C44 C43 C48 114.3(2) . . ?
C44 C43 B1 124.95(18) . . ?
C48 C43 B1 120.77(18) . . ?
C43 C44 H44 118.7 . . ?
C43 C44 C45 122.6(2) . . ?
C45 C44 H44 118.7 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.6 . . ?
C47 C46 C45 118.8(2) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.3(2) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 118.2 . . ?
C47 C48 C43 123.6(2) . . ?
C47 C48 H48 118.2 . . ?
C50 C49 C54 114.51(18) . . ?
C50 C49 B1 123.90(17) . . ?
C54 C49 B1 121.35(17) . . ?
C49 C50 H50 118.6 . . ?
C51 C50 C49 122.9(2) . . ?
C51 C50 H50 118.6 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.3(2) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(2) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 H54 118.4 . . ?
C53 C54 C49 123.3(2) . . ?
C53 C54 H54 118.4 . . ?
C56 C55 C60 114.81(18) . . ?
C56 C55 B1 124.23(17) . . ?
C60 C55 B1 120.96(18) . . ?
C55 C56 H56 118.3 . . ?
C55 C56 C57 123.3(2) . . ?
C57 C56 H56 118.3 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(2) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.3(2) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.5(2) . . ?
C60 C59 H59 119.8 . . ?
C55 C60 H60 118.7 . . ?
C59 C60 C55 122.5(2) . . ?
C59 C60 H60 118.7 . . ?
C37 B1 C49 110.49(15) . . ?
C37 B1 C55 108.63(16) . . ?
C43 B1 C37 110.19(17) . . ?
C43 B1 C49 109.33(16) . . ?
C43 B1 C55 111.11(16) . . ?
C55 B1 C49 107.04(16) . . ?
F1 C18 C15 114.1(6) . . ?
F1 C18 F4 102.8(8) . . ?
F2 C18 C15 111.2(6) . . ?
F4 C18 C15 112.9(5) . . ?
F10 C18 C15 114.9(5) . . ?
F10 C18 F1 106.0(8) . . ?
F10 C18 F4 105.0(7) . . ?
F11 C18 C15 114.7(4) . . ?
F11 C18 F2 106.2(8) . . ?
F11 C18 F13 107.5(7) . . ?
F13 C18 C15 112.4(5) . . ?
F13 C18 F2 104.1(7) . . ?
F5 C36 C33 116.5(6) . . ?
F5 C36 F7 101.2(10) . . ?
F5 C36 F8 114.1(9) . . ?
F7 C36 C33 106.2(5) . . ?
F8 C36 C33 115.0(5) . . ?
F8 C36 F7 101.1(7) . . ?
F6 C36 C33 115.8(5) . . ?
F6 C36 F3 104.3(7) . . ?
F6 C36 F9 111.3(10) . . ?
F3 C36 C33 109.2(5) . . ?
F9 C36 C33 113.0(7) . . ?
F9 C36 F3 101.9(10) . . ?

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 C19 C20 173.19(14) . . . . ?
Co1 N1 C23 C22 -175.94(15) . . . . ?
Co1 N1 C23 C24 1.47(18) . . . . ?
Co1 N2 C24 C23 -0.4(2) . . . . ?
Co1 N2 C25 C26 178.80(14) . . . . ?
Co1 N2 C25 C27 0.79(19) . . . . ?
Co1 N3 C27 C25 0.4(2) . . . . ?
Co1 N3 C27 C28 178.16(15) . . . . ?
Co1 N3 C29 C30 -72.2(2) . . . . ?
Co1 N6 C1 C5 172.48(17) . . . . ?
Co1 N6 C3 C2 -172.89(16) . . . . ?
Co1 N6 C3 C4 5.1(2) . . . . ?
Co1 N7 C4 C3 1.2(2) . . . . ?
Co1 N7 C7 C8 -179.21(15) . . . . ?
Co1 N7 C7 C9 -3.2(2) . . . . ?
Co1 N10 C9 C7 1.2(2) . . . . ?
Co1 N10 C9 C10 -179.15(14) . . . . ?
Co1 N10 C11 C12 82.42(18) . . . . ?
N1 Co1 N2 C24 0.94(13) . . . . ?
N1 Co1 N2 C25 179.75(13) . . . . ?
N1 Co1 N7 C4 93.77(14) . . . . ?
N1 Co1 N7 C7 -85.95(13) . . . . ?
N1 C19 C20 C21 1.8(3) . . . . ?
N1 C23 C24 N2 -0.8(2) . . . . ?
N2 C25 C27 N3 -0.8(2) . . . . ?
N2 C25 C27 C28 -178.61(17) . . . . ?
N3 Co1 N2 C24 -179.28(14) . . . . ?
N3 Co1 N2 C25 -0.47(12) . . . . ?
N3 Co1 N7 C4 -85.88(15) . . . . ?
N3 Co1 N7 C7 94.41(13) . . . . ?
N3 C29 C30 C31 127.47(19) . . . . ?
N3 C29 C30 C35 -52.7(3) . . . . ?
N6 Co1 N2 C24 93.34(14) . . . . ?
N6 Co1 N2 C25 -87.86(13) . . . . ?
N6 Co1 N7 C4 1.25(14) . . . . ?
N6 Co1 N7 C7 -178.46(13) . . . . ?
N6 C1 C5 C6 -0.4(4) . . . . ?
N6 C3 C4 N7 -4.2(3) . . . . ?
N7 C7 C9 N10 1.3(2) . . . . ?
N7 C7 C9 C10 -178.40(16) . . . . ?
N10 Co1 N2 C24 -87.87(14) . . . . ?
N10 Co1 N2 C25 90.94(12) . . . . ?
N10 Co1 N7 C4 -177.19(15) . . . . ?
N10 Co1 N7 C7 3.09(12) . . . . ?
N10 C11 C12 C13 48.0(2) . . . . ?
N10 C11 C12 C17 -134.30(17) . . . . ?
C1 N6 C3 C2 2.2(3) . . . . ?
C1 N6 C3 C4 -179.83(17) . . . . ?
C1 C5 C6 C2 2.0(4) . . . . ?
C2 C3 C4 N7 173.69(19) . . . . ?
C3 N6 C1 C5 -1.7(3) . . . . ?
C3 C2 C6 C5 -1.5(3) . . . . ?
C4 N7 C7 C8 1.1(3) . . . . ?
C4 N7 C7 C9 177.13(18) . . . . ?
C6 C2 C3 N6 -0.6(3) . . . . ?
C6 C2 C3 C4 -178.3(2) . . . . ?
C7 N7 C4 C3 -179.11(17) . . . . ?
C8 C7 C9 N10 177.21(17) . . . . ?
C8 C7 C9 C10 -2.5(3) . . . . ?
C9 N10 C11 C12 -95.6(2) . . . . ?
C11 N10 C9 C7 179.46(16) . . . . ?
C11 N10 C9 C10 -0.9(3) . . . . ?
C11 C12 C13 C14 177.13(17) . . . . ?
C11 C12 C17 C16 -178.01(17) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C13 C12 C17 C16 -0.2(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C13 C14 C15 C18 -179.8(2) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C14 C15 C18 F1 -62.3(8) . . . . ?
C14 C15 C18 F2 -157.4(6) . . . . ?
C14 C15 C18 F4 54.5(8) . . . . ?
C14 C15 C18 F10 174.9(8) . . . . ?
C14 C15 C18 F11 -36.8(8) . . . . ?
C14 C15 C18 F13 86.3(6) . . . . ?
C15 C16 C17 C12 0.8(3) . . . . ?
C16 C15 C18 F1 118.1(8) . . . . ?
C16 C15 C18 F2 23.1(7) . . . . ?
C16 C15 C18 F4 -125.0(8) . . . . ?
C16 C15 C18 F10 -4.6(9) . . . . ?
C16 C15 C18 F11 143.7(8) . . . . ?
C16 C15 C18 F13 -93.2(6) . . . . ?
C17 C12 C13 C14 -0.6(3) . . . . ?
C19 N1 C23 C22 -0.6(3) . . . . ?
C19 N1 C23 C24 176.78(15) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 N1 1.7(3) . . . . ?
C21 C22 C23 C24 -175.41(18) . . . . ?
C22 C23 C24 N2 176.57(17) . . . . ?
C23 N1 C19 C20 -1.1(3) . . . . ?
C24 N2 C25 C26 -2.5(3) . . . . ?
C24 N2 C25 C27 179.44(17) . . . . ?
C25 N2 C24 C23 -178.98(16) . . . . ?
C26 C25 C27 N3 -178.71(17) . . . . ?
C26 C25 C27 C28 3.5(3) . . . . ?
C27 N3 C29 C30 114.23(19) . . . . ?
C29 N3 C27 C25 174.99(16) . . . . ?
C29 N3 C27 C28 -7.3(3) . . . . ?
C29 C30 C31 C32 -179.12(19) . . . . ?
C29 C30 C35 C34 179.06(19) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C30 C35 C34 -1.1(3) . . . . ?
C31 C32 C33 C34 -1.7(4) . . . . ?
C31 C32 C33 C36 179.4(3) . . . . ?
C32 C33 C34 C35 1.6(4) . . . . ?
C32 C33 C36 F5 -141.5(13) . . . . ?
C32 C33 C36 F7 106.7(7) . . . . ?
C32 C33 C36 F8 -4.1(12) . . . . ?
C32 C33 C36 F6 57.3(12) . . . . ?
C32 C33 C36 F3 -60.0(11) . . . . ?
C32 C33 C36 F9 -172.7(13) . . . . ?
C33 C34 C35 C30 -0.2(3) . . . . ?
C34 C33 C36 F5 39.7(14) . . . . ?
C34 C33 C36 F7 -72.1(7) . . . . ?
C34 C33 C36 F8 177.0(11) . . . . ?
C34 C33 C36 F6 -121.6(11) . . . . ?
C34 C33 C36 F3 121.2(10) . . . . ?
C34 C33 C36 F9 8.5(14) . . . . ?
C35 C30 C31 C32 1.1(3) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C37 C42 C41 -1.1(3) . . . . ?
C38 C37 B1 C43 -164.52(17) . . . . ?
C38 C37 B1 C49 74.5(2) . . . . ?
C38 C37 B1 C55 -42.6(2) . . . . ?
C38 C39 C40 C41 -1.8(3) . . . . ?
C39 C40 C41 C42 2.3(3) . . . . ?
C40 C41 C42 C37 -0.8(3) . . . . ?
C42 C37 C38 C39 1.5(3) . . . . ?
C42 C37 B1 C43 17.8(2) . . . . ?
C42 C37 B1 C49 -103.2(2) . . . . ?
C42 C37 B1 C55 139.70(18) . . . . ?
C43 C44 C45 C46 1.1(4) . . . . ?
C44 C43 C48 C47 0.1(3) . . . . ?
C44 C43 B1 C37 104.4(2) . . . . ?
C44 C43 B1 C49 -134.0(2) . . . . ?
C44 C43 B1 C55 -16.1(3) . . . . ?
C44 C45 C46 C47 -1.3(4) . . . . ?
C45 C46 C47 C48 0.9(4) . . . . ?
C46 C47 C48 C43 -0.3(4) . . . . ?
C48 C43 C44 C45 -0.5(3) . . . . ?
C48 C43 B1 C37 -74.7(2) . . . . ?
C48 C43 B1 C49 46.9(2) . . . . ?
C48 C43 B1 C55 164.81(18) . . . . ?
C49 C50 C51 C52 -0.8(3) . . . . ?
C50 C49 C54 C53 -1.3(3) . . . . ?
C50 C49 B1 C37 -29.2(3) . . . . ?
C50 C49 B1 C43 -150.59(18) . . . . ?
C50 C49 B1 C55 89.0(2) . . . . ?
C50 C51 C52 C53 -0.5(3) . . . . ?
C51 C52 C53 C54 0.9(3) . . . . ?
C52 C53 C54 C49 0.1(3) . . . . ?
C54 C49 C50 C51 1.7(3) . . . . ?
C54 C49 B1 C37 156.94(17) . . . . ?
C54 C49 B1 C43 35.5(2) . . . . ?
C54 C49 B1 C55 -85.0(2) . . . . ?
C55 C56 C57 C58 -0.7(3) . . . . ?
C56 C55 C60 C59 0.3(3) . . . . ?
C56 C55 B1 C37 133.37(19) . . . . ?
C56 C55 B1 C43 -105.3(2) . . . . ?
C56 C55 B1 C49 14.1(3) . . . . ?
C56 C57 C58 C59 0.1(3) . . . . ?
C57 C58 C59 C60 0.6(3) . . . . ?
C58 C59 C60 C55 -0.9(3) . . . . ?
C60 C55 C56 C57 0.5(3) . . . . ?
C60 C55 B1 C37 -47.3(2) . . . . ?
C60 C55 B1 C43 74.1(2) . . . . ?
C60 C55 B1 C49 -166.60(17) . . . . ?
B1 C37 C38 C39 -176.43(18) . . . . ?
B1 C37 C42 C41 176.79(17) . . . . ?
B1 C43 C44 C45 -179.7(2) . . . . ?
B1 C43 C48 C47 179.3(2) . . . . ?
B1 C49 C50 C51 -172.61(18) . . . . ?
B1 C49 C54 C53 173.15(18) . . . . ?
B1 C55 C56 C57 179.87(19) . . . . ?
B1 C55 C60 C59 -179.11(18) . . . . ?
C18 C15 C16 C17 179.0(2) . . . . ?
C36 C33 C34 C35 -179.5(3) . . . . ?

_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_Zn-1Mes
_audit_block_doi                 10.5517/ccdc.csd.cc2d80c2
_database_code_depnum_ccdc_archive 'CCDC 2212233'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal'
;University of Calcutta
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 N10 Zn'
_chemical_formula_sum            'C40 H36 N10 Zn'
_chemical_formula_weight         722.16
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.469(4)
_cell_length_b                   8.4743(14)
_cell_length_c                   23.805(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.031(4)
_cell_angle_gamma                90
_cell_volume                     3689.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0696 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8064.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18514
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         3.004
_diffrn_ambient_temperature      273.15
_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_source_current           20.0
_diffrn_source_power             1.0
_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                2901
_reflns_number_total             3231
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'SAINT V8.40B (?, 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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.125
_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)+(0.0393P)²+6.1775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C2(H2), C14(H14), C4(H4), C3(H3), C12(H12)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.23722(5) 0.750000 0.03774(16) Uani 1 2 d S T P . .
N2 N 0.60821(11) 0.2531(2) 0.76907(8) 0.0360(5) Uani 1 1 d . . . . .
N3 N 0.54153(11) 0.4144(2) 0.67454(8) 0.0363(5) Uani 1 1 d . . . . .
N1 N 0.51848(11) 0.0792(2) 0.82102(9) 0.0391(5) Uani 1 1 d . . . . .
C7 C 0.64806(13) 0.3301(3) 0.73601(10) 0.0363(6) Uani 1 1 d . . . . .
C8 C 0.61764(14) 0.4061(3) 0.68615(10) 0.0386(6) Uani 1 1 d . . . . .
C6 C 0.64292(13) 0.1742(3) 0.82023(11) 0.0393(6) Uani 1 1 d . . . . .
H6A H 0.664518 0.252255 0.847314 0.047 Uiso 1 1 calc R U . . .
H6B H 0.681709 0.106006 0.810878 0.047 Uiso 1 1 calc R U . . .
C9 C 0.51063(15) 0.4625(3) 0.62595(11) 0.0420(6) Uani 1 1 d . . . . .
H9 H 0.540466 0.484775 0.598550 0.050 Uiso 1 1 calc R U . . .
C1 C 0.58766(14) 0.0772(3) 0.84653(10) 0.0376(6) Uani 1 1 d . . . . .
C19 C 0.72697(15) 0.3435(4) 0.75206(12) 0.0492(7) Uani 1 1 d . . . . .
N4 N 0.78809(14) 0.3580(5) 0.76652(13) 0.0788(9) Uani 1 1 d . . . . .
C10 C 0.43128(15) 0.4850(3) 0.61044(10) 0.0408(6) Uani 1 1 d . . . . .
C15 C 0.38954(15) 0.5742(3) 0.64401(11) 0.0422(6) Uani 1 1 d . . . . .
C5 C 0.46751(16) -0.0054(3) 0.84344(13) 0.0511(7) Uani 1 1 d . . . . .
H5 H 0.419416 -0.004078 0.825532 0.061 Uiso 1 1 calc R U . . .
C18 C 0.42300(16) 0.6526(4) 0.69843(11) 0.0482(7) Uani 1 1 d . . . . .
H18A H 0.389676 0.729941 0.709415 0.072 Uiso 1 1 calc R U . . .
H18B H 0.467906 0.703185 0.692715 0.072 Uiso 1 1 calc R U . . .
H18C H 0.432693 0.574615 0.727759 0.072 Uiso 1 1 calc R U . . .
C11 C 0.39734(17) 0.4227(4) 0.55799(11) 0.0503(7) Uani 1 1 d . . . . .
C20 C 0.66242(15) 0.4733(4) 0.64830(12) 0.0537(8) Uani 1 1 d . . . . .
C2 C 0.60849(17) -0.0100(3) 0.89552(12) 0.0488(7) Uani 1 1 d . . . . .
H2 H 0.656869 -0.009997 0.912813 0.059 Uiso 1 1 calc R U . . .
N5 N 0.69474(16) 0.5280(5) 0.61520(12) 0.0864(11) Uani 1 1 d . . . . .
C14 C 0.31562(17) 0.5958(4) 0.62564(13) 0.0564(8) Uani 1 1 d . . . . .
H14 H 0.288128 0.653859 0.648206 0.068 Uiso 1 1 calc R U . . .
C4 C 0.48486(19) -0.0938(4) 0.89224(14) 0.0600(8) Uani 1 1 d . . . . .
H4 H 0.448933 -0.150363 0.907313 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4398(2) 0.3248(4) 0.52067(13) 0.0662(9) Uani 1 1 d . . . . .
H16A H 0.482038 0.382621 0.512989 0.099 Uiso 1 1 calc R U . . .
H16B H 0.409299 0.301480 0.485617 0.099 Uiso 1 1 calc R U . . .
H16C H 0.455100 0.228011 0.539723 0.099 Uiso 1 1 calc R U . . .
C3 C 0.5563(2) -0.0967(4) 0.91814(13) 0.0603(8) Uani 1 1 d . . . . .
H3 H 0.569363 -0.156756 0.950685 0.072 Uiso 1 1 calc R U . . .
C12 C 0.32304(19) 0.4483(5) 0.54167(13) 0.0679(10) Uani 1 1 d . . . . .
H12 H 0.300790 0.406623 0.507409 0.082 Uiso 1 1 calc R U . . .
C13 C 0.28104(19) 0.5339(5) 0.57477(15) 0.0716(10) Uani 1 1 d . . . . .
C17 C 0.2002(2) 0.5622(8) 0.5565(2) 0.129(2) Uani 1 1 d . . . . .
H17A H 0.180646 0.479538 0.531232 0.193 Uiso 1 1 calc R U . . .
H17B H 0.193421 0.661982 0.537338 0.193 Uiso 1 1 calc R U . . .
H17C H 0.175224 0.563129 0.589246 0.193 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
Zn1 N2 1.991(2) 2_656 ?
Zn1 N2 1.991(2) . ?
Zn1 N1 2.146(2) . ?
Zn1 N1 2.146(2) 2_656 ?
N2 C7 1.323(3) . ?
N2 C6 1.457(3) . ?
N3 C8 1.396(3) . ?
N3 C9 1.283(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.351(3) . ?
C7 C8 1.397(4) . ?
C7 C19 1.458(4) . ?
C8 C20 1.424(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C1 1.512(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.473(4) . ?
C1 C2 1.389(4) . ?
C19 N4 1.140(4) . ?
C10 C15 1.405(4) . ?
C10 C11 1.419(4) . ?
C15 C18 1.510(4) . ?
C15 C14 1.386(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.382(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 C16 1.513(4) . ?
C11 C12 1.390(4) . ?
C20 N5 1.150(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.390(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.386(5) . ?
C13 C17 1.515(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N2 172.26(12) 2_656 . ?
N2 Zn1 N1 105.42(8) 2_656 . ?
N2 Zn1 N1 105.41(8) . 2_656 ?
N2 Zn1 N1 79.54(8) 2_656 2_656 ?
N2 Zn1 N1 79.54(8) . . ?
N1 Zn1 N1 102.80(12) . 2_656 ?
C7 N2 Zn1 121.46(17) . . ?
C7 N2 C6 120.5(2) . . ?
C6 N2 Zn1 118.03(15) . . ?
C9 N3 C8 120.2(2) . . ?
C1 N1 Zn1 113.75(17) . . ?
C1 N1 C5 119.2(2) . . ?
C5 N1 Zn1 126.82(19) . . ?
N2 C7 C8 122.8(2) . . ?
N2 C7 C19 120.1(2) . . ?
C8 C7 C19 117.1(2) . . ?
N3 C8 C7 117.8(2) . . ?
N3 C8 C20 120.8(2) . . ?
C7 C8 C20 121.4(2) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 C1 110.6(2) . . ?
H6A C6 H6B 108.1 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
N3 C9 H9 117.7 . . ?
N3 C9 C10 124.7(2) . . ?
C10 C9 H9 117.7 . . ?
N1 C1 C6 117.6(2) . . ?
N1 C1 C2 121.6(2) . . ?
C2 C1 C6 120.9(2) . . ?
N4 C19 C7 177.0(3) . . ?
C15 C10 C9 122.2(2) . . ?
C15 C10 C11 119.4(3) . . ?
C11 C10 C9 118.3(3) . . ?
C10 C15 C18 122.2(2) . . ?
C14 C15 C10 119.1(3) . . ?
C14 C15 C18 118.7(3) . . ?
N1 C5 H5 119.1 . . ?
N1 C5 C4 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C11 C16 121.3(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 C16 119.6(3) . . ?
N5 C20 C8 175.7(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C15 C14 H14 118.8 . . ?
C15 C14 C13 122.5(3) . . ?
C13 C14 H14 118.8 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C17 120.3(4) . . ?
C12 C13 C14 117.8(3) . . ?
C12 C13 C17 121.8(3) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Zn1 N2 C7 C8 0.5(3) . . . . ?
Zn1 N2 C7 C19 178.19(19) . . . . ?
Zn1 N2 C6 C1 6.2(3) . . . . ?
Zn1 N1 C1 C6 -4.2(3) . . . . ?
Zn1 N1 C1 C2 175.5(2) . . . . ?
Zn1 N1 C5 C4 -174.6(2) . . . . ?
N2 C7 C8 N3 7.0(4) . . . . ?
N2 C7 C8 C20 -173.1(3) . . . . ?
N2 C6 C1 N1 -0.9(3) . . . . ?
N2 C6 C1 C2 179.3(2) . . . . ?
N3 C9 C10 C15 51.4(4) . . . . ?
N3 C9 C10 C11 -132.8(3) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
N1 C5 C4 C3 -0.8(5) . . . . ?
C7 N2 C6 C1 -172.6(2) . . . . ?
C8 N3 C9 C10 -176.1(2) . . . . ?
C6 N2 C7 C8 179.2(2) . . . . ?
C6 N2 C7 C19 -3.1(4) . . . . ?
C6 C1 C2 C3 179.9(3) . . . . ?
C9 N3 C8 C7 -170.2(2) . . . . ?
C9 N3 C8 C20 9.9(4) . . . . ?
C9 C10 C15 C18 -0.2(4) . . . . ?
C9 C10 C15 C14 177.4(3) . . . . ?
C9 C10 C11 C16 4.6(4) . . . . ?
C9 C10 C11 C12 -177.5(3) . . . . ?
C1 N1 C5 C4 0.2(4) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C19 C7 C8 N3 -170.7(2) . . . . ?
C19 C7 C8 C20 9.1(4) . . . . ?
C10 C15 C14 C13 -0.7(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C15 C10 C11 C16 -179.4(3) . . . . ?
C15 C10 C11 C12 -1.5(4) . . . . ?
C15 C14 C13 C12 -0.3(5) . . . . ?
C15 C14 C13 C17 -179.5(4) . . . . ?
C5 N1 C1 C6 -179.7(2) . . . . ?
C5 N1 C1 C2 0.1(4) . . . . ?
C5 C4 C3 C2 1.0(5) . . . . ?
C18 C15 C14 C13 177.0(3) . . . . ?
C11 C10 C15 C18 -176.1(2) . . . . ?
C11 C10 C15 C14 1.6(4) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C11 C12 C13 C17 179.6(4) . . . . ?
C16 C11 C12 C13 178.5(3) . . . . ?

_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_Co-2-Mes
_audit_block_doi                 10.5517/ccdc.csd.cc2bvk0s
_database_code_depnum_ccdc_archive 'CCDC 2170465'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal'
;University of Calcutta
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Co N10'
_chemical_formula_sum            'C40 H36 Co N10'
_chemical_formula_weight         715.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.9441(11)
_cell_length_b                   12.2141(9)
_cell_length_c                   19.9191(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.647(2)
_cell_angle_gamma                90
_cell_volume                     3573.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9148
_cell_measurement_temperature    292.13
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3727
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1722 before and 0.1124 after correction.
The Ratio of minimum to maximum transmission is 0.5001.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1492
_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  0.0906
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47125
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.035
_diffrn_reflns_theta_max         25.035
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      292.13
_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           1.0
_diffrn_source_power             0.05
_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                4912
_reflns_number_total             6288
_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       'Bruker APEX-II'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+1.5005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C26(H26), C2(H2), C4(H4), C16(H16), C21(H21), C3(H3),
 C14(H14), C24(H24), C22(H22), C23(H23), C36(H36), C34(H34)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
;
_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 0.46961(2) 0.71227(2) 0.72374(2) 0.02745(12) Uani 1 1 d . . . . .
N6 N 0.36728(14) 0.66803(16) 0.63968(10) 0.0337(5) Uani 1 1 d . . . . .
N7 N 0.54436(14) 0.64889(16) 0.65894(10) 0.0343(5) Uani 1 1 d . . . . .
N1 N 0.45404(14) 0.55762(17) 0.76918(10) 0.0388(5) Uani 1 1 d . . . . .
N8 N 0.60420(14) 0.73615(17) 0.78179(11) 0.0377(5) Uani 1 1 d . . . . .
N3 N 0.45135(14) 0.88216(17) 0.70322(11) 0.0382(5) Uani 1 1 d . . . . .
N2 N 0.38080(13) 0.74842(18) 0.78479(10) 0.0338(5) Uani 1 1 d . . . . .
C29 C 0.39075(17) 0.9203(2) 0.73700(13) 0.0363(6) Uani 1 1 d . . . . .
C5 C 0.40204(17) 0.6210(2) 0.58909(12) 0.0360(6) Uani 1 1 d . . . . .
C27 C 0.34930(16) 0.8531(2) 0.77946(12) 0.0359(6) Uani 1 1 d . . . . .
C12 C 0.57333(17) 0.7852(2) 0.89561(13) 0.0422(7) Uani 1 1 d . . . . .
C7 C 0.63592(17) 0.6452(2) 0.68374(13) 0.0380(6) Uani 1 1 d . . . . .
C25 C 0.39623(17) 0.5628(2) 0.81369(13) 0.0400(6) Uani 1 1 d . . . . .
C1 C 0.27773(17) 0.6808(2) 0.63102(14) 0.0413(6) Uani 1 1 d . . . . .
H1 H 0.253240 0.712308 0.666100 0.050 Uiso 1 1 calc R U . . .
C6 C 0.50041(18) 0.6098(2) 0.60192(13) 0.0386(6) Uani 1 1 d . . . . .
H6 H 0.530475 0.576126 0.570573 0.046 Uiso 1 1 calc R U . . .
N4 N 0.2258(2) 0.9138(2) 0.84499(16) 0.0722(8) Uani 1 1 d . . . . .
C9 C 0.66327(17) 0.6948(2) 0.74784(14) 0.0369(6) Uani 1 1 d . . . . .
C26 C 0.35609(17) 0.6690(2) 0.82062(13) 0.0401(6) Uani 1 1 d . . . . .
H26 H 0.314496 0.679915 0.849419 0.048 Uiso 1 1 calc R U . . .
C2 C 0.21938(19) 0.6493(2) 0.57221(14) 0.0482(7) Uani 1 1 d . . . . .
H2 H 0.157005 0.660673 0.567613 0.058 Uiso 1 1 calc R U . . .
N5 N 0.35025(19) 1.1262(2) 0.73640(16) 0.0693(8) Uani 1 1 d . . . . .
C17 C 0.52154(18) 0.8746(2) 0.90974(13) 0.0416(6) Uani 1 1 d . . . . .
C4 C 0.34713(19) 0.5863(2) 0.52930(13) 0.0471(7) Uani 1 1 d . . . . .
H4 H 0.372443 0.553140 0.495140 0.057 Uiso 1 1 calc R U . . .
C30 C 0.36665(19) 1.0355(2) 0.73519(15) 0.0468(7) Uani 1 1 d . . . . .
C16 C 0.46033(19) 0.8598(2) 0.95359(14) 0.0490(7) Uani 1 1 d . . . . .
H16 H 0.425411 0.919004 0.962864 0.059 Uiso 1 1 calc R U . . .
C28 C 0.28122(19) 0.8895(2) 0.81527(14) 0.0455(7) Uani 1 1 d . . . . .
C21 C 0.4910(2) 0.4611(2) 0.75872(15) 0.0497(7) Uani 1 1 d . . . . .
H21 H 0.530838 0.457769 0.728011 0.060 Uiso 1 1 calc R U . . .
C32 C 0.5165(2) 0.9049(2) 0.59927(15) 0.0487(7) Uani 1 1 d . . . . .
C13 C 0.56658(19) 0.6857(2) 0.92828(14) 0.0473(7) Uani 1 1 d . . . . .
C8 C 0.69637(19) 0.5952(2) 0.64707(15) 0.0488(7) Uani 1 1 d . . . . .
C11 C 0.63699(19) 0.7960(3) 0.84588(15) 0.0513(8) Uani 1 1 d . . . . .
H11A H 0.643757 0.872888 0.835595 0.062 Uiso 1 1 calc R U . . .
H11B H 0.696423 0.768174 0.866730 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2543(2) 0.6014(2) 0.52100(15) 0.0515(7) Uani 1 1 d . . . . .
H3 H 0.216190 0.579262 0.481013 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5051(2) 0.6750(3) 0.97213(15) 0.0554(8) Uani 1 1 d . . . . .
H14 H 0.501314 0.608534 0.994199 0.066 Uiso 1 1 calc R U . . .
C15 C 0.4495(2) 0.7601(3) 0.98396(15) 0.0547(8) Uani 1 1 d . . . . .
C37 C 0.6049(2) 0.8783(2) 0.59234(18) 0.0579(8) Uani 1 1 d . . . . .
C10 C 0.7609(2) 0.7011(3) 0.77331(16) 0.0532(8) Uani 1 1 d . . . . .
N10 N 0.7422(2) 0.5523(3) 0.61478(16) 0.0819(10) Uani 1 1 d . . . . .
C24 C 0.3759(2) 0.4704(3) 0.84848(16) 0.0577(8) Uani 1 1 d . . . . .
H24 H 0.336169 0.474821 0.879248 0.069 Uiso 1 1 calc R U . . .
C33 C 0.4443(2) 0.8829(3) 0.54576(16) 0.0573(8) Uani 1 1 d . . . . .
C18 C 0.5303(2) 0.9863(2) 0.88097(16) 0.0565(8) Uani 1 1 d . . . . .
H18A H 0.585898 1.019491 0.903788 0.085 Uiso 1 1 calc R U . . .
H18B H 0.479572 1.030541 0.887633 0.085 Uiso 1 1 calc R U . . .
H18C H 0.531073 0.980597 0.833013 0.085 Uiso 1 1 calc R U . . .
C22 C 0.4732(2) 0.3671(3) 0.79093(18) 0.0639(9) Uani 1 1 d . . . . .
H22 H 0.499663 0.301075 0.781958 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4978(2) 0.9574(2) 0.66351(17) 0.0560(8) Uani 1 1 d . . . . .
H31A H 0.554881 0.980687 0.691322 0.067 Uiso 1 1 calc R U . . .
H31B H 0.460315 1.021875 0.651705 0.067 Uiso 1 1 calc R U . . .
N9 N 0.8369(2) 0.7067(3) 0.79197(19) 0.0936(12) Uani 1 1 d . . . . .
C23 C 0.4153(2) 0.3723(3) 0.83680(19) 0.0689(10) Uani 1 1 d . . . . .
H23 H 0.402705 0.309620 0.859919 0.083 Uiso 1 1 calc R U . . .
C19 C 0.6237(2) 0.5878(3) 0.91749(18) 0.0704(10) Uani 1 1 d . . . . .
H19A H 0.600415 0.555739 0.873740 0.106 Uiso 1 1 calc R U . . .
H19B H 0.621441 0.534809 0.952739 0.106 Uiso 1 1 calc R U . . .
H19C H 0.685551 0.610470 0.919115 0.106 Uiso 1 1 calc R U . . .
C36 C 0.6169(3) 0.8221(3) 0.5330(2) 0.0792(12) Uani 1 1 d . . . . .
H36 H 0.675379 0.801675 0.528306 0.095 Uiso 1 1 calc R U . . .
C34 C 0.4601(3) 0.8300(3) 0.48846(18) 0.0754(11) Uani 1 1 d . . . . .
H34 H 0.411219 0.816613 0.453131 0.090 Uiso 1 1 calc R U . . .
C35 C 0.5445(4) 0.7963(3) 0.4813(2) 0.0839(13) Uani 1 1 d . . . . .
C39 C 0.3487(2) 0.9181(3) 0.5488(2) 0.0837(12) Uani 1 1 d . . . . .
H39A H 0.331057 0.887826 0.588906 0.126 Uiso 1 1 calc R U . . .
H39B H 0.308082 0.892408 0.508916 0.126 Uiso 1 1 calc R U . . .
H39C H 0.346068 0.996560 0.550662 0.126 Uiso 1 1 calc R U . . .
C38 C 0.6870(2) 0.9096(3) 0.6442(2) 0.0893(13) Uani 1 1 d . . . . .
H38A H 0.699232 0.986260 0.640035 0.134 Uiso 1 1 calc R U . . .
H38B H 0.738602 0.867853 0.636560 0.134 Uiso 1 1 calc R U . . .
H38C H 0.675740 0.894876 0.689257 0.134 Uiso 1 1 calc R U . . .
C20 C 0.3788(3) 0.7451(4) 1.0283(2) 0.0892(12) Uani 1 1 d . . . . .
H20A H 0.406987 0.752346 1.075426 0.134 Uiso 1 1 calc R U . . .
H20B H 0.352119 0.673600 1.020642 0.134 Uiso 1 1 calc R U . . .
H20C H 0.332272 0.799702 1.016945 0.134 Uiso 1 1 calc R U . . .
C40 C 0.5609(5) 0.7325(4) 0.4193(2) 0.139(2) Uani 1 1 d . . . . .
H40A H 0.538031 0.773513 0.378661 0.208 Uiso 1 1 calc R U . . .
H40B H 0.530041 0.663357 0.417514 0.208 Uiso 1 1 calc R U . . .
H40C H 0.625039 0.720380 0.422609 0.208 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 N6 2.118(2) . ?
Co1 N7 2.011(2) . ?
Co1 N1 2.126(2) . ?
Co1 N8 2.147(2) . ?
Co1 N3 2.123(2) . ?
Co1 N2 2.008(2) . ?
N6 C5 1.345(3) . ?
N6 C1 1.326(3) . ?
N7 C7 1.367(3) . ?
N7 C6 1.294(3) . ?
N1 C25 1.349(3) . ?
N1 C21 1.334(3) . ?
N8 C9 1.308(3) . ?
N8 C11 1.474(3) . ?
N3 C29 1.310(3) . ?
N3 C31 1.468(3) . ?
N2 C27 1.360(3) . ?
N2 C26 1.297(3) . ?
C29 C27 1.402(4) . ?
C29 C30 1.451(4) . ?
C5 C6 1.451(4) . ?
C5 C4 1.382(4) . ?
C27 C28 1.418(4) . ?
C12 C17 1.397(4) . ?
C12 C13 1.391(4) . ?
C12 C11 1.501(4) . ?
C7 C9 1.404(4) . ?
C7 C8 1.403(4) . ?
C25 C26 1.447(4) . ?
C25 C24 1.387(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(4) . ?
C6 H6 0.9300 . ?
N4 C28 1.143(4) . ?
C9 C10 1.455(4) . ?
C26 H26 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.361(4) . ?
N5 C30 1.136(4) . ?
C17 C16 1.388(4) . ?
C17 C18 1.495(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.383(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(4) . ?
C32 C37 1.393(4) . ?
C32 C33 1.395(4) . ?
C32 C31 1.503(4) . ?
C13 C14 1.386(4) . ?
C13 C19 1.507(4) . ?
C8 N10 1.149(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 C20 1.508(5) . ?
C37 C36 1.406(5) . ?
C37 C38 1.500(5) . ?
C10 N9 1.130(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.374(5) . ?
C33 C34 1.370(5) . ?
C33 C39 1.503(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.371(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C23 H23 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C35 1.385(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.360(6) . ?
C35 C40 1.518(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Co1 N1 89.43(8) . . ?
N6 Co1 N8 158.14(8) . . ?
N6 Co1 N3 92.80(8) . . ?
N7 Co1 N6 78.47(8) . . ?
N7 Co1 N1 92.79(8) . . ?
N7 Co1 N8 79.73(8) . . ?
N7 Co1 N3 108.64(8) . . ?
N1 Co1 N8 93.25(8) . . ?
N3 Co1 N1 158.47(9) . . ?
N3 Co1 N8 92.59(8) . . ?
N2 Co1 N6 94.20(8) . . ?
N2 Co1 N7 168.77(8) . . ?
N2 Co1 N1 78.51(9) . . ?
N2 Co1 N8 107.60(8) . . ?
N2 Co1 N3 79.97(8) . . ?
C5 N6 Co1 112.26(16) . . ?
C1 N6 Co1 129.53(18) . . ?
C1 N6 C5 118.2(2) . . ?
C7 N7 Co1 114.72(16) . . ?
C6 N7 Co1 116.95(17) . . ?
C6 N7 C7 128.1(2) . . ?
C25 N1 Co1 111.83(17) . . ?
C21 N1 Co1 129.6(2) . . ?
C21 N1 C25 118.6(2) . . ?
C9 N8 Co1 108.89(16) . . ?
C9 N8 C11 119.4(2) . . ?
C11 N8 Co1 131.47(17) . . ?
C29 N3 Co1 108.98(17) . . ?
C29 N3 C31 119.7(2) . . ?
C31 N3 Co1 131.21(18) . . ?
C27 N2 Co1 114.68(17) . . ?
C26 N2 Co1 117.13(19) . . ?
C26 N2 C27 128.0(2) . . ?
N3 C29 C27 121.8(2) . . ?
N3 C29 C30 121.6(2) . . ?
C27 C29 C30 116.6(2) . . ?
N6 C5 C6 115.3(2) . . ?
N6 C5 C4 121.8(2) . . ?
C4 C5 C6 122.9(2) . . ?
N2 C27 C29 114.3(2) . . ?
N2 C27 C28 121.7(2) . . ?
C29 C27 C28 123.9(2) . . ?
C17 C12 C11 120.4(3) . . ?
C13 C12 C17 119.9(3) . . ?
C13 C12 C11 119.7(3) . . ?
N7 C7 C9 114.7(2) . . ?
N7 C7 C8 121.6(2) . . ?
C8 C7 C9 123.7(2) . . ?
N1 C25 C26 115.6(2) . . ?
N1 C25 C24 121.1(3) . . ?
C24 C25 C26 123.3(3) . . ?
N6 C1 H1 118.6 . . ?
N6 C1 C2 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
N7 C6 C5 117.0(2) . . ?
N7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
N8 C9 C7 121.7(2) . . ?
N8 C9 C10 121.9(2) . . ?
C7 C9 C10 116.4(2) . . ?
N2 C26 C25 116.9(2) . . ?
N2 C26 H26 121.5 . . ?
C25 C26 H26 121.5 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C12 C17 C18 123.0(3) . . ?
C16 C17 C12 118.6(3) . . ?
C16 C17 C18 118.3(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
N5 C30 C29 177.0(3) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 C17 122.3(3) . . ?
C15 C16 H16 118.9 . . ?
N4 C28 C27 176.7(3) . . ?
N1 C21 H21 118.4 . . ?
N1 C21 C22 123.2(3) . . ?
C22 C21 H21 118.4 . . ?
C37 C32 C33 119.6(3) . . ?
C37 C32 C31 120.8(3) . . ?
C33 C32 C31 119.6(3) . . ?
C12 C13 C19 122.3(3) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 C19 118.3(3) . . ?
N10 C8 C7 176.6(3) . . ?
N8 C11 C12 112.2(2) . . ?
N8 C11 H11A 109.2 . . ?
N8 C11 H11B 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C20 121.0(3) . . ?
C14 C15 C16 117.8(3) . . ?
C14 C15 C20 121.2(3) . . ?
C32 C37 C36 117.9(3) . . ?
C32 C37 C38 122.9(3) . . ?
C36 C37 C38 119.2(3) . . ?
N9 C10 C9 178.7(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C32 C33 C39 121.3(3) . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 C39 118.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(3) . . ?
C23 C22 H22 120.8 . . ?
N3 C31 C32 111.9(2) . . ?
N3 C31 H31A 109.2 . . ?
N3 C31 H31B 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C37 C36 H36 118.9 . . ?
C35 C36 C37 122.2(4) . . ?
C35 C36 H36 118.9 . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.4(4) . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C40 120.0(5) . . ?
C34 C35 C36 117.8(4) . . ?
C34 C35 C40 122.2(5) . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 N6 C5 C6 0.2(3) . . . . ?
Co1 N6 C5 C4 -179.7(2) . . . . ?
Co1 N6 C1 C2 178.7(2) . . . . ?
Co1 N7 C7 C9 -5.2(3) . . . . ?
Co1 N7 C7 C8 174.7(2) . . . . ?
Co1 N7 C6 C5 3.1(3) . . . . ?
Co1 N1 C25 C26 1.1(3) . . . . ?
Co1 N1 C25 C24 179.4(2) . . . . ?
Co1 N1 C21 C22 -178.6(2) . . . . ?
Co1 N8 C9 C7 0.4(3) . . . . ?
Co1 N8 C9 C10 178.3(2) . . . . ?
Co1 N8 C11 C12 37.3(4) . . . . ?
Co1 N3 C29 C27 0.8(3) . . . . ?
Co1 N3 C29 C30 177.49(19) . . . . ?
Co1 N3 C31 C32 39.9(4) . . . . ?
Co1 N2 C27 C29 -5.6(3) . . . . ?
Co1 N2 C27 C28 175.28(19) . . . . ?
Co1 N2 C26 C25 0.9(3) . . . . ?
N6 C5 C6 N7 -2.2(3) . . . . ?
N6 C5 C4 C3 0.8(4) . . . . ?
N6 C1 C2 C3 1.1(4) . . . . ?
N7 C7 C9 N8 3.1(4) . . . . ?
N7 C7 C9 C10 -174.8(2) . . . . ?
N1 C25 C26 N2 -1.4(3) . . . . ?
N1 C25 C24 C23 -0.3(4) . . . . ?
N1 C21 C22 C23 -0.7(5) . . . . ?
N3 C29 C27 N2 3.1(3) . . . . ?
N3 C29 C27 C28 -177.8(2) . . . . ?
C29 N3 C31 C32 -144.9(3) . . . . ?
C5 N6 C1 C2 -0.9(4) . . . . ?
C5 C4 C3 C2 -0.6(4) . . . . ?
C27 N2 C26 C25 175.9(2) . . . . ?
C12 C17 C16 C15 0.5(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C7 N7 C6 C5 177.5(2) . . . . ?
C25 N1 C21 C22 0.0(4) . . . . ?
C25 C24 C23 C22 -0.4(5) . . . . ?
C1 N6 C5 C6 179.9(2) . . . . ?
C1 N6 C5 C4 0.0(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C6 N7 C7 C9 -179.7(2) . . . . ?
C6 N7 C7 C8 0.2(4) . . . . ?
C6 C5 C4 C3 -179.1(3) . . . . ?
C9 N8 C11 C12 -149.1(2) . . . . ?
C26 N2 C27 C29 179.2(2) . . . . ?
C26 N2 C27 C28 0.2(4) . . . . ?
C26 C25 C24 C23 177.9(3) . . . . ?
C17 C12 C13 C14 3.1(4) . . . . ?
C17 C12 C13 C19 -177.3(2) . . . . ?
C17 C12 C11 N8 -109.2(3) . . . . ?
C17 C16 C15 C14 3.1(4) . . . . ?
C17 C16 C15 C20 -176.6(3) . . . . ?
C4 C5 C6 N7 177.7(2) . . . . ?
C30 C29 C27 N2 -173.7(2) . . . . ?
C30 C29 C27 C28 5.4(4) . . . . ?
C21 N1 C25 C26 -177.8(2) . . . . ?
C21 N1 C25 C24 0.5(4) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C32 C37 C36 C35 2.1(5) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C13 C12 C17 C16 -3.6(4) . . . . ?
C13 C12 C17 C18 175.1(2) . . . . ?
C13 C12 C11 N8 71.4(3) . . . . ?
C13 C14 C15 C16 -3.7(4) . . . . ?
C13 C14 C15 C20 176.1(3) . . . . ?
C8 C7 C9 N8 -176.8(3) . . . . ?
C8 C7 C9 C10 5.3(4) . . . . ?
C11 N8 C9 C7 -174.5(3) . . . . ?
C11 N8 C9 C10 3.4(4) . . . . ?
C11 C12 C17 C16 177.0(2) . . . . ?
C11 C12 C17 C18 -4.3(4) . . . . ?
C11 C12 C13 C14 -177.5(2) . . . . ?
C11 C12 C13 C19 2.1(4) . . . . ?
C37 C32 C33 C34 3.6(4) . . . . ?
C37 C32 C33 C39 -175.2(3) . . . . ?
C37 C32 C31 N3 -109.7(3) . . . . ?
C37 C36 C35 C34 2.0(5) . . . . ?
C37 C36 C35 C40 -178.2(3) . . . . ?
C24 C25 C26 N2 -179.6(2) . . . . ?
C33 C32 C37 C36 -4.8(4) . . . . ?
C33 C32 C37 C38 173.5(3) . . . . ?
C33 C32 C31 N3 70.6(3) . . . . ?
C33 C34 C35 C36 -3.3(6) . . . . ?
C33 C34 C35 C40 176.8(4) . . . . ?
C18 C17 C16 C15 -178.3(3) . . . . ?
C31 N3 C29 C27 -175.4(2) . . . . ?
C31 N3 C29 C30 1.3(4) . . . . ?
C31 C32 C37 C36 175.4(3) . . . . ?
C31 C32 C37 C38 -6.3(4) . . . . ?
C31 C32 C33 C34 -176.6(3) . . . . ?
C31 C32 C33 C39 4.5(4) . . . . ?
C19 C13 C14 C15 -179.0(3) . . . . ?
C39 C33 C34 C35 179.5(3) . . . . ?
C38 C37 C36 C35 -176.3(3) . . . . ?

_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_Co-2-OMe
_audit_block_doi                 10.5517/ccdc.csd.cc2bvk1t
_database_code_depnum_ccdc_archive 'CCDC 2170466'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal'
;University of Calcutta
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H28 Co N10 O2, Cl O4, C2 H3 N, [+ solvent]'
_chemical_formula_sum            'C38 H31 Cl Co N11 O6 [+ solvent]'
_chemical_formula_weight         832.12
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0065(2)
_cell_length_b                   13.3202(3)
_cell_length_c                   15.2558(4)
_cell_angle_alpha                97.7210(10)
_cell_angle_beta                 105.4330(10)
_cell_angle_gamma                95.6980(10)
_cell_volume                     1922.83(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      74.267
_cell_measurement_theta_min      3.048
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.660
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.3743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1485 before and 0.0882 after correction.
The Ratio of minimum to maximum transmission is 0.4966.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68746
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.088
_diffrn_reflns_theta_min         3.048
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                7093
_reflns_number_total             7573
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX-II'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SIR97  (Burla et al.,  2007)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.047
_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)+(0.0706P)²+1.6739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C31(H31), C32(H32),
  C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C36(H36A,H36B,H36C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.56743(3) 0.34359(3) 0.73462(2) 0.01424(11) Uani 1 1 d . . . . .
O1 O 0.66064(19) 0.17542(14) 0.29516(11) 0.0291(4) Uani 1 1 d . . . . .
O2 O 0.7084(2) -0.05351(14) 0.97116(13) 0.0326(4) Uani 1 1 d . . . . .
N1 N 0.5661(2) 0.48394(14) 0.78974(12) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.72246(19) 0.35174(15) 0.83936(12) 0.0176(4) Uani 1 1 d . . . . .
N3 N 0.60364(19) 0.20508(14) 0.70633(12) 0.0175(4) Uani 1 1 d . . . . .
N4 N 0.68022(19) 0.38917(14) 0.65604(12) 0.0165(4) Uani 1 1 d . . . . .
N5 N 0.41884(19) 0.33838(14) 0.62666(12) 0.0158(4) Uani 1 1 d . . . . .
N6 N 0.4172(2) 0.29862(15) 0.78563(13) 0.0195(4) Uani 1 1 d . . . . .
N7 N 0.8091(2) 0.01180(18) 0.75433(19) 0.0380(6) Uani 1 1 d . . . . .
N8 N 0.9996(2) 0.24935(17) 0.97382(15) 0.0293(5) Uani 1 1 d . . . . .
N9 N 0.0734(2) 0.2901(2) 0.49526(17) 0.0410(6) Uani 1 1 d . . . . .
N10 N 0.0581(3) 0.2195(2) 0.75052(18) 0.0407(6) Uani 1 1 d . . . . .
C1 C 0.4771(2) 0.54884(18) 0.76028(15) 0.0200(5) Uani 1 1 d . . . . .
H1 H 0.401598 0.526353 0.705968 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4918(3) 0.64783(18) 0.80656(17) 0.0242(5) Uani 1 1 d . . . . .
H2 H 0.427185 0.692495 0.784049 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6011(3) 0.68122(19) 0.88581(17) 0.0253(5) Uani 1 1 d . . . . .
H3 H 0.613478 0.749333 0.917727 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6922(3) 0.61392(18) 0.91802(16) 0.0231(5) Uani 1 1 d . . . . .
H4 H 0.767071 0.635030 0.972931 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6732(2) 0.51589(18) 0.86949(15) 0.0193(4) Uani 1 1 d . . . . .
C6 C 0.7604(2) 0.43860(18) 0.89485(15) 0.0200(5) Uani 1 1 d . . . . .
H6 H 0.839122 0.450366 0.947897 0.024 Uiso 1 1 calc R U . . .
C7 C 0.7852(2) 0.26386(18) 0.84170(15) 0.0188(4) Uani 1 1 d . . . . .
C8 C 0.9045(2) 0.25542(19) 0.91392(16) 0.0226(5) Uani 1 1 d . . . . .
C9 C 0.7153(2) 0.18676(17) 0.76778(15) 0.0192(4) Uani 1 1 d . . . . .
C10 C 0.7666(3) 0.08879(19) 0.76066(17) 0.0247(5) Uani 1 1 d . . . . .
C11 C 0.5253(2) 0.12681(17) 0.62741(16) 0.0205(5) Uani 1 1 d . . . . .
H11A H 0.423873 0.129561 0.616822 0.025 Uiso 1 1 calc R U . . .
H11B H 0.543583 0.058407 0.642143 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5643(2) 0.14043(16) 0.53982(15) 0.0197(5) Uani 1 1 d . . . . .
C13 C 0.7034(3) 0.15670(19) 0.53960(16) 0.0234(5) Uani 1 1 d . . . . .
H13 H 0.775082 0.159460 0.595420 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7402(3) 0.16905(19) 0.45959(16) 0.0246(5) Uani 1 1 d . . . . .
H14 H 0.836054 0.180722 0.460974 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6360(3) 0.16419(18) 0.37783(16) 0.0228(5) Uani 1 1 d . . . . .
C16 C 0.4962(2) 0.14864(17) 0.37669(16) 0.0227(5) Uani 1 1 d . . . . .
H16 H 0.424605 0.146118 0.320855 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4613(2) 0.13685(17) 0.45677(16) 0.0216(5) Uani 1 1 d . . . . .
H17 H 0.365443 0.126099 0.455320 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8025(3) 0.1911(3) 0.2928(2) 0.0446(8) Uani 1 1 d . . . . .
H18A H 0.805193 0.200194 0.230632 0.067 Uiso 1 1 calc R U . . .
H18B H 0.847475 0.131477 0.309355 0.067 Uiso 1 1 calc R U . . .
H18C H 0.852412 0.252302 0.336968 0.067 Uiso 1 1 calc R U . . .
C19 C 0.8193(2) 0.41386(18) 0.67607(16) 0.0208(5) Uani 1 1 d . . . . .
H19 H 0.875900 0.413403 0.736813 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8825(3) 0.44006(19) 0.61018(16) 0.0245(5) Uani 1 1 d . . . . .
H20 H 0.981264 0.458149 0.626268 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8020(3) 0.43990(19) 0.52098(16) 0.0246(5) Uani 1 1 d . . . . .
H21 H 0.844635 0.456223 0.475014 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6572(3) 0.41532(18) 0.50005(15) 0.0215(5) Uani 1 1 d . . . . .
H22 H 0.599182 0.415280 0.439600 0.026 Uiso 1 1 calc R U . . .
C23 C 0.5993(2) 0.39101(16) 0.56844(14) 0.0172(4) Uani 1 1 d . . . . .
C24 C 0.4517(2) 0.36277(16) 0.55452(15) 0.0172(4) Uani 1 1 d . . . . .
H24 H 0.383886 0.361983 0.497361 0.021 Uiso 1 1 calc R U . . .
C25 C 0.2886(2) 0.30587(17) 0.63487(15) 0.0193(5) Uani 1 1 d . . . . .
C26 C 0.1675(2) 0.2959(2) 0.55970(17) 0.0257(5) Uani 1 1 d . . . . .
C27 C 0.2946(2) 0.28610(17) 0.72391(16) 0.0205(5) Uani 1 1 d . . . . .
C28 C 0.1643(3) 0.25089(19) 0.74172(17) 0.0257(5) Uani 1 1 d . . . . .
C29 C 0.4296(3) 0.28539(18) 0.88132(15) 0.0213(5) Uani 1 1 d . . . . .
H29A H 0.334786 0.275618 0.889944 0.026 Uiso 1 1 calc R U . . .
H29B H 0.482294 0.348380 0.923272 0.026 Uiso 1 1 calc R U . . .
C30 C 0.5026(3) 0.19546(18) 0.90693(15) 0.0206(5) Uani 1 1 d . . . . .
C31 C 0.6151(3) 0.20778(18) 0.98522(15) 0.0221(5) Uani 1 1 d . . . . .
H31 H 0.644357 0.273146 1.023153 0.026 Uiso 1 1 calc R U . . .
C32 C 0.6865(3) 0.12654(18) 1.00965(16) 0.0232(5) Uani 1 1 d . . . . .
H32 H 0.763468 0.136381 1.063657 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6439(3) 0.03113(18) 0.95423(16) 0.0241(5) Uani 1 1 d . . . . .
C34 C 0.5297(3) 0.01691(18) 0.87602(16) 0.0251(5) Uani 1 1 d . . . . .
H34 H 0.499614 -0.048786 0.838752 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4603(3) 0.09799(18) 0.85257(15) 0.0232(5) Uani 1 1 d . . . . .
H35 H 0.382719 0.087750 0.798873 0.028 Uiso 1 1 calc R U . . .
C36 C 0.8267(3) -0.0405(2) 1.0500(2) 0.0386(7) Uani 1 1 d . . . . .
H36A H 0.899726 0.010553 1.043793 0.058 Uiso 1 1 calc R U . . .
H36B H 0.862926 -0.105888 1.054947 0.058 Uiso 1 1 calc R U . . .
H36C H 0.799116 -0.017320 1.105483 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.17506(6) 0.52670(4) 0.85186(4) 0.02261(14) Uani 1 1 d . . . . .
O3 O 0.1740(2) 0.47471(16) 0.76292(12) 0.0359(5) Uani 1 1 d . . . . .
O4 O 0.30655(18) 0.52346(15) 0.91761(12) 0.0315(4) Uani 1 1 d . . . . .
O5 O 0.1566(2) 0.63091(16) 0.84599(15) 0.0464(6) Uani 1 1 d . . . . .
O6 O 0.0633(2) 0.47766(19) 0.88082(14) 0.0464(6) Uani 1 1 d . . . . .
N11 N 0.2892(3) 0.35631(19) 0.33447(15) 0.0344(5) Uani 1 1 d . . . . .
C73 C 0.2093(3) 0.3006(2) 0.27620(17) 0.0263(5) Uani 1 1 d . . . . .
C74 C 0.1091(3) 0.2290(2) 0.20140(19) 0.0347(6) Uani 1 1 d . . . . .
H74A H 0.157538 0.198741 0.158588 0.052 Uiso 1 1 calc R U . . .
H74B H 0.036120 0.265324 0.168477 0.052 Uiso 1 1 calc R U . . .
H74C H 0.066212 0.174657 0.226862 0.052 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 1.9470(19) . ?
Co1 N2 1.8900(18) . ?
Co1 N3 1.9297(19) . ?
Co1 N4 1.9645(19) . ?
Co1 N5 1.8904(18) . ?
Co1 N6 1.9479(19) . ?
O1 C15 1.372(3) . ?
O1 C18 1.425(4) . ?
O2 C33 1.374(3) . ?
O2 C36 1.422(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.374(3) . ?
N2 C6 1.295(3) . ?
N2 C7 1.382(3) . ?
N3 C9 1.321(3) . ?
N3 C11 1.466(3) . ?
N4 C19 1.339(3) . ?
N4 C23 1.371(3) . ?
N5 C24 1.301(3) . ?
N5 C25 1.375(3) . ?
N6 C27 1.312(3) . ?
N6 C29 1.468(3) . ?
N7 C10 1.151(3) . ?
N8 C8 1.148(3) . ?
N9 C26 1.154(3) . ?
N10 C28 1.151(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 C6 1.441(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(3) . ?
C7 C9 1.393(3) . ?
C9 C10 1.450(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(3) . ?
C12 C13 1.388(3) . ?
C12 C17 1.396(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 C16 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C23 C24 1.438(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(3) . ?
C25 C27 1.405(3) . ?
C27 C28 1.447(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.506(3) . ?
C30 C31 1.384(3) . ?
C30 C35 1.403(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(3) . ?
C33 C34 1.392(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cl1 O3 1.4349(18) . ?
Cl1 O4 1.4352(17) . ?
Cl1 O5 1.430(2) . ?
Cl1 O6 1.438(2) . ?
N11 C73 1.144(4) . ?
C73 C74 1.458(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 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 91.82(8) . . ?
N1 Co1 N6 89.33(8) . . ?
N2 Co1 N1 82.46(8) . . ?
N2 Co1 N3 84.04(8) . . ?
N2 Co1 N4 94.67(8) . . ?
N2 Co1 N5 177.00(8) . . ?
N2 Co1 N6 99.54(8) . . ?
N3 Co1 N1 166.45(8) . . ?
N3 Co1 N4 90.39(8) . . ?
N3 Co1 N6 91.81(8) . . ?
N5 Co1 N1 97.35(8) . . ?
N5 Co1 N3 96.20(8) . . ?
N5 Co1 N4 82.34(8) . . ?
N5 Co1 N6 83.45(8) . . ?
N6 Co1 N4 165.77(8) . . ?
C15 O1 C18 117.9(2) . . ?
C33 O2 C36 117.1(2) . . ?
C1 N1 Co1 128.77(16) . . ?
C1 N1 C5 118.89(19) . . ?
C5 N1 Co1 112.34(15) . . ?
C6 N2 Co1 117.04(16) . . ?
C6 N2 C7 129.2(2) . . ?
C7 N2 Co1 113.61(15) . . ?
C9 N3 Co1 111.16(15) . . ?
C9 N3 C11 121.36(19) . . ?
C11 N3 Co1 127.46(15) . . ?
C19 N4 Co1 129.21(15) . . ?
C19 N4 C23 118.82(19) . . ?
C23 N4 Co1 111.93(15) . . ?
C24 N5 Co1 117.12(15) . . ?
C24 N5 C25 128.49(19) . . ?
C25 N5 Co1 114.36(15) . . ?
C27 N6 Co1 111.41(15) . . ?
C27 N6 C29 121.2(2) . . ?
C29 N6 Co1 127.25(16) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 121.9(2) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.3(2) . . ?
N1 C5 C6 113.6(2) . . ?
C4 C5 C6 125.1(2) . . ?
N2 C6 C5 114.5(2) . . ?
N2 C6 H6 122.8 . . ?
C5 C6 H6 122.8 . . ?
N2 C7 C8 122.2(2) . . ?
N2 C7 C9 112.21(19) . . ?
C9 C7 C8 125.6(2) . . ?
N8 C8 C7 178.5(3) . . ?
N3 C9 C7 118.9(2) . . ?
N3 C9 C10 121.9(2) . . ?
C7 C9 C10 119.2(2) . . ?
N7 C10 C9 178.7(3) . . ?
N3 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
N3 C11 C12 112.68(18) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 C17 117.9(2) . . ?
C17 C12 C11 121.0(2) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
O1 C15 C14 124.2(2) . . ?
O1 C15 C16 115.9(2) . . ?
C14 C15 C16 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.3(2) . . ?
C16 C17 H17 119.4 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19 119.3 . . ?
N4 C19 C20 121.5(2) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(2) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
N4 C23 C22 122.0(2) . . ?
N4 C23 C24 114.11(19) . . ?
C22 C23 C24 123.9(2) . . ?
N5 C24 C23 114.46(19) . . ?
N5 C24 H24 122.8 . . ?
C23 C24 H24 122.8 . . ?
N5 C25 C26 121.1(2) . . ?
N5 C25 C27 112.1(2) . . ?
C27 C25 C26 126.8(2) . . ?
N9 C26 C25 176.0(3) . . ?
N6 C27 C25 118.6(2) . . ?
N6 C27 C28 123.6(2) . . ?
C25 C27 C28 117.7(2) . . ?
N10 C28 C27 175.8(3) . . ?
N6 C29 H29A 109.1 . . ?
N6 C29 H29B 109.1 . . ?
N6 C29 C30 112.52(18) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 C35 118.2(2) . . ?
C35 C30 C29 121.6(2) . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.5(2) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.3(2) . . ?
C33 C32 H32 120.4 . . ?
O2 C33 C32 123.9(2) . . ?
O2 C33 C34 116.0(2) . . ?
C32 C33 C34 120.1(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.9(2) . . ?
C34 C35 H35 119.6 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 Cl1 O4 109.63(12) . . ?
O3 Cl1 O6 109.62(12) . . ?
O4 Cl1 O6 109.39(12) . . ?
O5 Cl1 O3 109.09(13) . . ?
O5 Cl1 O4 109.41(12) . . ?
O5 Cl1 O6 109.69(15) . . ?
N11 C73 C74 179.1(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 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 -178.68(17) . . . . ?
Co1 N1 C5 C4 178.60(17) . . . . ?
Co1 N1 C5 C6 -0.9(2) . . . . ?
Co1 N2 C6 C5 2.4(3) . . . . ?
Co1 N2 C7 C8 178.96(17) . . . . ?
Co1 N2 C7 C9 -2.8(2) . . . . ?
Co1 N3 C9 C7 1.8(3) . . . . ?
Co1 N3 C9 C10 -178.47(17) . . . . ?
Co1 N3 C11 C12 79.6(2) . . . . ?
Co1 N4 C19 C20 176.84(17) . . . . ?
Co1 N4 C23 C22 -176.44(17) . . . . ?
Co1 N4 C23 C24 1.9(2) . . . . ?
Co1 N5 C24 C23 -0.3(2) . . . . ?
Co1 N5 C25 C26 -178.70(18) . . . . ?
Co1 N5 C25 C27 1.7(2) . . . . ?
Co1 N6 C27 C25 -0.1(3) . . . . ?
Co1 N6 C27 C28 178.58(19) . . . . ?
Co1 N6 C29 C30 -70.2(2) . . . . ?
O1 C15 C16 C17 -179.8(2) . . . . ?
O2 C33 C34 C35 -178.7(2) . . . . ?
N1 Co1 N2 C6 -2.27(16) . . . . ?
N1 Co1 N2 C7 -178.09(16) . . . . ?
N1 Co1 N5 C24 91.89(17) . . . . ?
N1 Co1 N5 C25 -89.87(16) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
N1 C5 C6 N2 -0.9(3) . . . . ?
N2 C7 C9 N3 0.6(3) . . . . ?
N2 C7 C9 C10 -179.11(19) . . . . ?
N3 Co1 N2 C6 178.85(17) . . . . ?
N3 Co1 N2 C7 3.03(15) . . . . ?
N3 Co1 N5 C24 -88.53(17) . . . . ?
N3 Co1 N5 C25 89.72(16) . . . . ?
N3 C11 C12 C13 47.9(3) . . . . ?
N3 C11 C12 C17 -132.2(2) . . . . ?
N4 Co1 N2 C6 88.95(17) . . . . ?
N4 Co1 N2 C7 -86.87(16) . . . . ?
N4 Co1 N5 C24 1.03(16) . . . . ?
N4 Co1 N5 C25 179.28(16) . . . . ?
N4 C19 C20 C21 -0.8(4) . . . . ?
N4 C23 C24 N5 -1.1(3) . . . . ?
N5 C25 C27 N6 -1.0(3) . . . . ?
N5 C25 C27 C28 -179.8(2) . . . . ?
N6 Co1 N2 C6 -90.31(17) . . . . ?
N6 Co1 N2 C7 93.87(16) . . . . ?
N6 Co1 N5 C24 -179.65(17) . . . . ?
N6 Co1 N5 C25 -1.40(15) . . . . ?
N6 C29 C30 C31 128.0(2) . . . . ?
N6 C29 C30 C35 -51.4(3) . . . . ?
C1 N1 C5 C4 -1.6(3) . . . . ?
C1 N1 C5 C6 178.97(19) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 N1 0.3(3) . . . . ?
C3 C4 C5 C6 179.7(2) . . . . ?
C4 C5 C6 N2 179.6(2) . . . . ?
C5 N1 C1 C2 1.5(3) . . . . ?
C6 N2 C7 C8 3.8(4) . . . . ?
C6 N2 C7 C9 -178.0(2) . . . . ?
C7 N2 C6 C5 177.4(2) . . . . ?
C8 C7 C9 N3 178.8(2) . . . . ?
C8 C7 C9 C10 -0.9(4) . . . . ?
C9 N3 C11 C12 -98.6(2) . . . . ?
C11 N3 C9 C7 -179.6(2) . . . . ?
C11 N3 C9 C10 0.0(3) . . . . ?
C11 C12 C13 C14 179.8(2) . . . . ?
C11 C12 C17 C16 -179.6(2) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C12 C17 C16 0.3(3) . . . . ?
C13 C14 C15 O1 179.9(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 C12 0.1(3) . . . . ?
C17 C12 C13 C14 -0.1(3) . . . . ?
C18 O1 C15 C14 1.3(4) . . . . ?
C18 O1 C15 C16 -179.7(2) . . . . ?
C19 N4 C23 C22 1.4(3) . . . . ?
C19 N4 C23 C24 179.73(19) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 N4 -0.8(3) . . . . ?
C21 C22 C23 C24 -178.9(2) . . . . ?
C22 C23 C24 N5 177.2(2) . . . . ?
C23 N4 C19 C20 -0.6(3) . . . . ?
C24 N5 C25 C26 -0.7(4) . . . . ?
C24 N5 C25 C27 179.7(2) . . . . ?
C25 N5 C24 C23 -178.2(2) . . . . ?
C26 C25 C27 N6 179.4(2) . . . . ?
C26 C25 C27 C28 0.6(4) . . . . ?
C27 N6 C29 C30 114.1(2) . . . . ?
C29 N6 C27 C25 176.2(2) . . . . ?
C29 N6 C27 C28 -5.1(3) . . . . ?
C29 C30 C31 C32 -178.7(2) . . . . ?
C29 C30 C35 C34 178.8(2) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C31 C30 C35 C34 -0.6(3) . . . . ?
C31 C32 C33 O2 178.8(2) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C33 C34 C35 C30 -0.4(4) . . . . ?
C35 C30 C31 C32 0.7(3) . . . . ?
C36 O2 C33 C32 -0.8(4) . . . . ?
C36 O2 C33 C34 179.1(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 24 electrons were 
found in a volume of 118Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5 [C2H3N] per Asymmetric Unit 
which account for 44 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 117.8 23.9 '2 Acetonitrile'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_Ni-2CF3
_audit_block_doi                 10.5517/ccdc.csd.cc2dz1p4
_database_code_depnum_ccdc_archive 'CCDC 2233416'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal'
;University of Calcutta
India
;
_audit_update_record             
;
2022-12-29 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H22 F6 N10 Ni'
_chemical_formula_sum            'C36 H22 F6 N10 Ni'
_chemical_formula_weight         767.33
_exptl_crystal_recrystallization_method Layer
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            Red
_diffrn_ambient_temperature      273.15
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   14.5907(15)
_cell_length_b                   31.704(3)
_cell_length_c                   15.9226(16)
_cell_angle_alpha                90
_cell_angle_beta                 107.430(2)
_cell_angle_gamma                90
_cell_volume                     7027.3(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      20.58
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1586 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.9461.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            97002
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.091
_diffrn_reflns_theta_max         25.091
_diffrn_reflns_theta_min         2.101
_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_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_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                7396
_reflns_number_total             12518
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         12455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.009
_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)+(0.0662P)²+16.2141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F1B) = Uanis(F3A) = Uanis(F3B) = Uanis(F2A) = Uanis(F2B) = Uanis(F1A)
Uanis(F11A) = Uanis(F12A) = Uanis(F10A) = Uanis(F11B) = Uanis(F10B) =
Uanis(F12B)
Uanis(F11B) = Uanis(F7B) = Uanis(F8B) = Uanis(F7A) = Uanis(F9A) = Uanis(F8A) =
Uanis(F9B)
Uanis(F4B) = Uanis(F4A) = Uanis(F6A) = Uanis(F5A) = Uanis(F5B) = Uanis(F6B)
Uanis(C14) = Uanis(C18)
Uanis(C64) = Uanis(C54)
3. Others
 Fixed Sof: F1A(0.5) F1B(0.5) F2A(0.5) F2B(0.5) F3A(0.5) F3B(0.5) F4A(0.5)
 F4B(0.5) F5A(0.5) F5B(0.5) F6A(0.5) F6B(0.5) F7A(0.5) F7B(0.5) F8A(0.5)
 F8B(0.5) F9A(0.5) F9B(0.5) F10A(0.5) F10B(0.5) F11A(0.5) F11B(0.5) F12A(0.5)
 F12B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C29(H29A,H29B), C47(H47A,H47B), C65(H65A,H65B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C31(H31), C32(H32),
  C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
 C49(H49), C50(H50), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C67(H67), C68(H68), C70(H70), C71(H71)
;
_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
Ni1 Ni 0.67731(5) 0.38699(2) 1.13889(4) 0.0362(2) Uani 1 1 d . . . . .
F1A F 0.4786(10) 0.2797(4) 0.7214(9) 0.140(3) Uani 0.5 1 d . . P A 1
F1B F 0.3706(14) 0.2681(6) 0.7056(13) 0.140(3) Uani 0.5 1 d . . P A 2
F2A F 0.4618(10) 0.2205(5) 0.7852(9) 0.140(3) Uani 0.5 1 d . . P A 1
F2B F 0.5139(11) 0.2500(5) 0.7682(9) 0.140(3) Uani 0.5 1 d . . P A 2
F3A F 0.3382(13) 0.2601(7) 0.7246(13) 0.140(3) Uani 0.5 1 d . . P A 1
F3B F 0.4013(10) 0.2152(5) 0.7960(9) 0.140(3) Uani 0.5 1 d . . P A 2
F4A F 0.2830(8) 0.5036(5) 1.2190(7) 0.1041(16) Uani 0.5 1 d . . P B 1
F4B F 0.2978(7) 0.5124(4) 1.2668(7) 0.1041(16) Uani 0.5 1 d . . P B 2
F5A F 0.2348(9) 0.4396(4) 1.2130(10) 0.1041(16) Uani 0.5 1 d . . P B 1
F5B F 0.2355(9) 0.4572(4) 1.1875(9) 0.1041(16) Uani 0.5 1 d . . P B 2
F6A F 0.2745(9) 0.4646(6) 1.3449(10) 0.1041(16) Uani 0.5 1 d . . P B 1
F6B F 0.2512(9) 0.4682(6) 1.3185(10) 0.1041(16) Uani 0.5 1 d . . P B 2
N1 N 0.8229(3) 0.40717(14) 1.1787(3) 0.0435(11) Uani 1 1 d . . . . .
N2 N 0.6629(3) 0.45058(13) 1.1349(3) 0.0371(10) Uani 1 1 d . . . . .
N3 N 0.5261(3) 0.39235(14) 1.1007(3) 0.0419(11) Uani 1 1 d . . . . .
N4 N 0.6796(3) 0.37826(13) 1.0076(3) 0.0394(11) Uani 1 1 d . . . . .
N5 N 0.6946(3) 0.32369(13) 1.1350(3) 0.0393(11) Uani 1 1 d . . . . .
N6 N 0.6862(3) 0.37105(13) 1.2692(3) 0.0398(11) Uani 1 1 d . . . . .
N7 N 0.5320(4) 0.54298(16) 1.1124(4) 0.0733(17) Uani 1 1 d . . . . .
N8 N 0.3229(4) 0.45729(19) 1.0404(4) 0.0771(18) Uani 1 1 d . . . . .
N9 N 0.7034(5) 0.29545(19) 1.4303(4) 0.0761(17) Uani 1 1 d . . . . .
N10 N 0.7115(5) 0.22265(17) 1.2164(4) 0.0770(18) Uani 1 1 d . . . . .
C1 C 0.9037(4) 0.38402(19) 1.2038(4) 0.0552(16) Uani 1 1 d . . . . .
H1 H 0.898605 0.354865 1.206991 0.066 Uiso 1 1 calc R U . . .
C2 C 0.9933(5) 0.4019(2) 1.2249(4) 0.0648(19) Uani 1 1 d . . . . .
H2 H 1.048080 0.385202 1.243899 0.078 Uiso 1 1 calc R U . . .
C3 C 1.0009(5) 0.4449(2) 1.2173(5) 0.0671(19) Uani 1 1 d . . . . .
H3 H 1.060966 0.457455 1.228972 0.081 Uiso 1 1 calc R U . . .
C4 C 0.9199(4) 0.46893(19) 1.1927(4) 0.0553(16) Uani 1 1 d . . . . .
H4 H 0.924527 0.498064 1.188511 0.066 Uiso 1 1 calc R U . . .
C5 C 0.8310(4) 0.44986(16) 1.1740(3) 0.0389(13) Uani 1 1 d . . . . .
C6 C 0.7407(4) 0.47273(16) 1.1503(3) 0.0416(13) Uani 1 1 d . . . . .
H6 H 0.738862 0.502000 1.146440 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5708(4) 0.46465(16) 1.1119(3) 0.0377(12) Uani 1 1 d . . . . .
C8 C 0.5469(4) 0.50805(18) 1.1111(4) 0.0452(14) Uani 1 1 d . . . . .
C9 C 0.5006(4) 0.43196(17) 1.0930(3) 0.0404(13) Uani 1 1 d . . . . .
C10 C 0.4003(5) 0.44542(19) 1.0649(4) 0.0518(15) Uani 1 1 d . . . . .
C11 C 0.4543(4) 0.35857(18) 1.0862(4) 0.0530(16) Uani 1 1 d . . . . .
H11A H 0.391707 0.370965 1.079206 0.064 Uiso 1 1 calc R U . . .
H11B H 0.469583 0.340487 1.137644 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4497(4) 0.33228(17) 1.0066(4) 0.0490(15) Uani 1 1 d . . . . .
C13 C 0.4403(4) 0.3509(2) 0.9264(4) 0.0563(16) Uani 1 1 d . . . . .
H13 H 0.438818 0.380114 0.921930 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4329(5) 0.3267(3) 0.8524(6) 0.0892(18) Uani 1 1 d . . . . .
H14 H 0.425370 0.339683 0.798292 0.107 Uiso 1 1 calc R U . . .
C15 C 0.4367(5) 0.2838(2) 0.8591(6) 0.074(2) Uani 1 1 d . . . . .
C16 C 0.4467(6) 0.2646(2) 0.9383(7) 0.090(3) Uani 1 1 d . . . . .
H16 H 0.448923 0.235314 0.942099 0.108 Uiso 1 1 calc R U . . .
C17 C 0.4537(5) 0.2883(2) 1.0129(5) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.460854 0.275170 1.066643 0.088 Uiso 1 1 calc R U . . .
C18 C 0.4306(6) 0.2580(3) 0.7796(6) 0.0892(18) Uani 1 1 d . . . . .
C19 C 0.6674(4) 0.40670(18) 0.9436(4) 0.0456(14) Uani 1 1 d . . . . .
H19 H 0.660859 0.434929 0.956623 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6640(5) 0.39606(19) 0.8592(4) 0.0577(17) Uani 1 1 d . . . . .
H20 H 0.654009 0.416510 0.815488 0.069 Uiso 1 1 calc R U . . .
C21 C 0.6757(5) 0.3539(2) 0.8407(4) 0.0631(18) Uani 1 1 d . . . . .
H21 H 0.673893 0.345830 0.784023 0.076 Uiso 1 1 calc R U . . .
C22 C 0.6900(4) 0.32451(19) 0.9055(4) 0.0512(15) Uani 1 1 d . . . . .
H22 H 0.699227 0.296293 0.894276 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6905(4) 0.33751(16) 0.9889(4) 0.0390(13) Uani 1 1 d . . . . .
C24 C 0.7001(4) 0.30792(17) 1.0619(4) 0.0441(14) Uani 1 1 d . . . . .
H24 H 0.709795 0.279223 1.055835 0.053 Uiso 1 1 calc R U . . .
C25 C 0.6974(4) 0.30320(16) 1.2110(4) 0.0423(13) Uani 1 1 d . . . . .
C26 C 0.7049(4) 0.25881(18) 1.2178(4) 0.0490(15) Uani 1 1 d . . . . .
C27 C 0.6940(4) 0.33008(16) 1.2810(4) 0.0404(13) Uani 1 1 d . . . . .
C28 C 0.6996(4) 0.31045(18) 1.3647(4) 0.0516(15) Uani 1 1 d . . . . .
C29 C 0.6813(4) 0.39974(18) 1.3401(4) 0.0476(14) Uani 1 1 d . . . . .
H29A H 0.727875 0.422213 1.345641 0.057 Uiso 1 1 calc R U . . .
H29B H 0.697722 0.384426 1.395328 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5830(4) 0.41841(16) 1.3223(3) 0.0407(13) Uani 1 1 d . . . . .
C31 C 0.5039(4) 0.39236(19) 1.3101(4) 0.0550(16) Uani 1 1 d . . . . .
H31 H 0.512520 0.363291 1.314503 0.066 Uiso 1 1 calc R U . . .
C32 C 0.4128(5) 0.4088(2) 1.2918(5) 0.0677(19) Uani 1 1 d . . . . .
H32 H 0.360373 0.390825 1.283332 0.081 Uiso 1 1 calc R U . . .
C33 C 0.3993(5) 0.4518(2) 1.2859(4) 0.0638(18) Uani 1 1 d . . . . .
C34 C 0.4759(5) 0.4781(2) 1.2978(4) 0.0609(17) Uani 1 1 d . . . . .
H34 H 0.466511 0.507099 1.293833 0.073 Uiso 1 1 calc R U . . .
C35 C 0.5679(4) 0.46170(18) 1.3159(4) 0.0502(15) Uani 1 1 d . . . . .
H35 H 0.619832 0.479849 1.323899 0.060 Uiso 1 1 calc R U . . .
C36 C 0.2993(7) 0.4684(4) 1.2653(6) 0.097(3) Uani 1 1 d . . . . .
Ni2 Ni -0.05476(5) 0.37936(2) 0.67765(5) 0.0379(2) Uani 1 1 d . . . . .
F7A F 0.3654(8) 0.3574(4) 0.4410(7) 0.1192(12) Uani 0.5 1 d . . P C 1
F7B F 0.3927(8) 0.3504(5) 0.4880(8) 0.1192(12) Uani 0.5 1 d . . P C 2
F8A F 0.3682(8) 0.4196(5) 0.5244(7) 0.1192(12) Uani 0.5 1 d . . P C 1
F8B F 0.3677(8) 0.4082(5) 0.4800(7) 0.1192(12) Uani 0.5 1 d . . P C 2
F9A F 0.4049(8) 0.3552(4) 0.5849(8) 0.1192(12) Uani 0.5 1 d . . P C 1
F9B F 0.4006(8) 0.3803(4) 0.6086(8) 0.1192(12) Uani 0.5 1 d . . P C 2
F10A F 0.2344(8) 0.3372(5) 1.1726(9) 0.1192(12) Uani 0.5 1 d . . P D 1
F10B F 0.2714(8) 0.3278(5) 1.1626(8) 0.1192(12) Uani 0.5 1 d . . P D 2
F11A F 0.0823(8) 0.3293(4) 1.1198(7) 0.1192(12) Uani 0.5 1 d . . P D 1
F11B F 0.1260(8) 0.3458(5) 1.1378(8) 0.1192(12) Uani 0.5 1 d . . P D 2
F12A F 0.1822(8) 0.2787(6) 1.1257(10) 0.1192(12) Uani 0.5 1 d . . P D 1
F12B F 0.1502(8) 0.2812(6) 1.1287(10) 0.1192(12) Uani 0.5 1 d . . P D 2
N11 N -0.1999(3) 0.39435(14) 0.6179(3) 0.0406(11) Uani 1 1 d . . . . .
N12 N -0.0453(3) 0.43745(14) 0.6258(3) 0.0434(11) Uani 1 1 d . . . . .
N13 N 0.0957(3) 0.38609(15) 0.7114(3) 0.0477(12) Uani 1 1 d . . . . .
N14 N -0.0653(3) 0.32493(13) 0.7399(3) 0.0394(11) Uani 1 1 d . . . . .
N15 N -0.0585(3) 0.33605(15) 0.5770(3) 0.0467(12) Uani 1 1 d . . . . .
N16 N 0.0881(5) 0.52468(19) 0.5932(4) 0.085(2) Uani 1 1 d . . . . .
N17 N 0.2931(5) 0.4442(3) 0.6949(5) 0.111(3) Uani 1 1 d . . . . .
N18 N -0.0673(3) 0.40128(13) 0.8009(3) 0.0406(11) Uani 1 1 d . . . . .
N19 N -0.0583(5) 0.21663(19) 0.7638(5) 0.100(2) Uani 1 1 d . . . . .
N20 N -0.0762(5) 0.2318(2) 0.5033(5) 0.097(2) Uani 1 1 d . . . . .
C37 C -0.0721(4) 0.44067(18) 0.8290(4) 0.0509(15) Uani 1 1 d . . . . .
H37 H -0.070558 0.462987 0.791567 0.061 Uiso 1 1 calc R U . . .
C38 C -0.0792(5) 0.4494(2) 0.9119(4) 0.0668(19) Uani 1 1 d . . . . .
H38 H -0.082945 0.477161 0.929488 0.080 Uiso 1 1 calc R U . . .
C39 C -0.0808(5) 0.4167(2) 0.9680(4) 0.0657(19) Uani 1 1 d . . . . .
H39 H -0.084362 0.421962 1.024342 0.079 Uiso 1 1 calc R U . . .
C40 C -0.0770(4) 0.3761(2) 0.9396(4) 0.0554(16) Uani 1 1 d . . . . .
H40 H -0.077972 0.353568 0.976680 0.067 Uiso 1 1 calc R U . . .
C41 C -0.0719(4) 0.36888(17) 0.8558(4) 0.0406(13) Uani 1 1 d . . . . .
C42 C -0.0700(4) 0.32694(17) 0.8191(4) 0.0451(14) Uani 1 1 d . . . . .
H42 H -0.072202 0.302733 0.851473 0.054 Uiso 1 1 calc R U . . .
C43 C -0.0647(4) 0.28918(17) 0.6918(4) 0.0506(16) Uani 1 1 d . . . . .
C44 C -0.0620(5) 0.2482(2) 0.7293(5) 0.0652(19) Uani 1 1 d . . . . .
C45 C -0.0636(4) 0.29714(18) 0.6043(4) 0.0475(15) Uani 1 1 d . . . . .
C46 C -0.0709(4) 0.2603(2) 0.5471(5) 0.0642(19) Uani 1 1 d . . . . .
C47 C -0.0507(4) 0.3441(2) 0.4893(4) 0.0570(16) Uani 1 1 d . . . . .
H47A H -0.090307 0.368172 0.463829 0.068 Uiso 1 1 calc R U . . .
H47B H -0.074519 0.319832 0.452050 0.068 Uiso 1 1 calc R U . . .
C48 C 0.0514(4) 0.3526(2) 0.4922(4) 0.0532(16) Uani 1 1 d . . . . .
C49 C 0.1219(5) 0.3231(2) 0.5265(5) 0.077(2) Uani 1 1 d . . . . .
H49 H 0.104358 0.297509 0.545935 0.092 Uiso 1 1 calc R U . . .
C50 C 0.2166(5) 0.3295(3) 0.5332(6) 0.088(2) Uani 1 1 d . . . . .
H50 H 0.262018 0.308550 0.554974 0.105 Uiso 1 1 calc R U . . .
C51 C 0.2430(5) 0.3678(3) 0.5070(5) 0.082(2) Uani 1 1 d . . . . .
C52 C 0.1756(6) 0.3983(3) 0.4736(5) 0.087(2) Uani 1 1 d . . . . .
H52 H 0.193888 0.423999 0.455528 0.104 Uiso 1 1 calc R U . . .
C53 C 0.0799(5) 0.3908(2) 0.4666(4) 0.0677(19) Uani 1 1 d . . . . .
H53 H 0.034459 0.411806 0.444558 0.081 Uiso 1 1 calc R U . . .
C54 C 0.3480(7) 0.3767(3) 0.5201(6) 0.0928(18) Uani 1 1 d . . . . .
C55 C -0.2784(4) 0.3709(2) 0.6131(4) 0.0550(16) Uani 1 1 d . . . . .
H55 H -0.270004 0.343637 0.635796 0.066 Uiso 1 1 calc R U . . .
C56 C -0.3702(5) 0.3856(3) 0.5758(5) 0.074(2) Uani 1 1 d . . . . .
H56 H -0.422722 0.368649 0.574219 0.089 Uiso 1 1 calc R U . . .
C57 C -0.3837(5) 0.4254(3) 0.5412(5) 0.072(2) Uani 1 1 d . . . . .
H57 H -0.445336 0.435853 0.515795 0.086 Uiso 1 1 calc R U . . .
C58 C -0.3041(5) 0.4500(2) 0.5444(4) 0.0646(18) Uani 1 1 d . . . . .
H58 H -0.311886 0.477038 0.520863 0.078 Uiso 1 1 calc R U . . .
C59 C -0.2130(4) 0.43384(18) 0.5830(4) 0.0446(14) Uani 1 1 d . . . . .
C60 C -0.1246(5) 0.45687(18) 0.5895(4) 0.0479(15) Uani 1 1 d . . . . .
H60 H -0.125600 0.484282 0.568470 0.057 Uiso 1 1 calc R U . . .
C61 C 0.0467(4) 0.45136(18) 0.6396(4) 0.0482(15) Uani 1 1 d . . . . .
C62 C 0.0699(5) 0.4919(2) 0.6126(4) 0.0586(17) Uani 1 1 d . . . . .
C63 C 0.1182(4) 0.4220(2) 0.6828(4) 0.0487(15) Uani 1 1 d . . . . .
C64 C 0.2177(7) 0.4341(3) 0.6915(6) 0.0928(18) Uani 1 1 d . . . . .
C65 C 0.1685(4) 0.3546(2) 0.7521(4) 0.0614(17) Uani 1 1 d . . . . .
H65A H 0.230863 0.364578 0.750703 0.074 Uiso 1 1 calc R U . . .
H65B H 0.154478 0.328642 0.718457 0.074 Uiso 1 1 calc R U . . .
C66 C 0.1721(4) 0.3458(2) 0.8454(4) 0.0543(16) Uani 1 1 d . . . . .
C67 C 0.1774(4) 0.3778(2) 0.9053(5) 0.0609(17) Uani 1 1 d . . . . .
H67 H 0.180145 0.405578 0.887608 0.073 Uiso 1 1 calc R U . . .
C68 C 0.1787(5) 0.3698(2) 0.9899(5) 0.0648(18) Uani 1 1 d . . . . .
H68 H 0.181927 0.391825 1.029191 0.078 Uiso 1 1 calc R U . . .
C69 C 0.1750(5) 0.3284(2) 1.0164(5) 0.0658(19) Uani 1 1 d . . . . .
C70 C 0.1714(5) 0.2961(2) 0.9583(6) 0.075(2) Uani 1 1 d . . . . .
H70 H 0.170127 0.268285 0.976403 0.090 Uiso 1 1 calc R U . . .
C71 C 0.1698(5) 0.3048(2) 0.8741(5) 0.0656(18) Uani 1 1 d . . . . .
H71 H 0.167126 0.282707 0.835071 0.079 Uiso 1 1 calc R U . . .
C72 C 0.1741(7) 0.3208(3) 1.1060(7) 0.103(3) Uani 1 1 d . . . . .


_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
Ni1 N1 2.125(5) . ?
Ni1 N2 2.026(4) . ?
Ni1 N3 2.112(4) . ?
Ni1 N4 2.119(4) . ?
Ni1 N5 2.026(4) . ?
Ni1 N6 2.101(4) . ?
F1A C18 1.486(17) . ?
F1B C18 1.28(2) . ?
F2A C18 1.268(16) . ?
F2B C18 1.306(15) . ?
F3A C18 1.37(2) . ?
F3B C18 1.469(18) . ?
F4A C36 1.319(15) . ?
F4B C36 1.395(16) . ?
F5A C36 1.393(18) . ?
F5B C36 1.355(18) . ?
F6A C36 1.425(19) . ?
F6B C36 1.252(19) . ?
N1 C1 1.344(7) . ?
N1 C5 1.363(7) . ?
N2 C6 1.294(6) . ?
N2 C7 1.358(6) . ?
N3 C9 1.305(6) . ?
N3 C11 1.467(7) . ?
N4 C19 1.332(7) . ?
N4 C23 1.346(6) . ?
N5 C24 1.292(7) . ?
N5 C25 1.363(7) . ?
N6 C27 1.312(6) . ?
N6 C29 1.468(7) . ?
N7 C8 1.130(7) . ?
N8 C10 1.142(7) . ?
N9 C28 1.134(7) . ?
N10 C26 1.151(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(7) . ?
C5 C6 1.450(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.419(7) . ?
C7 C9 1.424(7) . ?
C9 C10 1.461(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.502(8) . ?
C12 C13 1.375(8) . ?
C12 C17 1.397(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(10) . ?
C15 C16 1.368(11) . ?
C15 C18 1.487(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(10) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.372(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.361(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(8) . ?
C23 C24 1.467(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.413(7) . ?
C25 C27 1.415(7) . ?
C27 C28 1.452(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.498(7) . ?
C30 C31 1.385(8) . ?
C30 C35 1.389(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(10) . ?
C33 C34 1.361(9) . ?
C33 C36 1.492(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(8) . ?
C35 H35 0.9300 . ?
Ni2 N11 2.100(4) . ?
Ni2 N12 2.040(4) . ?
Ni2 N13 2.108(5) . ?
Ni2 N14 2.019(4) . ?
Ni2 N15 2.099(5) . ?
Ni2 N18 2.141(4) . ?
F7A C54 1.488(15) . ?
F7B C54 1.257(14) . ?
F8A C54 1.390(15) . ?
F8B C54 1.264(15) . ?
F9A C54 1.307(14) . ?
F9B C54 1.393(14) . ?
F10A C72 1.268(15) . ?
F10B C72 1.453(15) . ?
F11A C72 1.446(15) . ?
F11B C72 1.261(14) . ?
F12A C72 1.37(2) . ?
F12B C72 1.38(2) . ?
N11 C55 1.347(7) . ?
N11 C59 1.360(7) . ?
N12 C60 1.285(7) . ?
N12 C61 1.367(7) . ?
N13 C63 1.306(7) . ?
N13 C65 1.461(7) . ?
N14 C42 1.285(7) . ?
N14 C43 1.370(7) . ?
N15 C45 1.318(7) . ?
N15 C47 1.457(7) . ?
N16 C62 1.139(7) . ?
N17 C64 1.131(9) . ?
N18 C37 1.336(7) . ?
N18 C41 1.364(7) . ?
N19 C44 1.135(8) . ?
N20 C46 1.130(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(8) . ?
C41 C42 1.456(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.427(9) . ?
C43 C45 1.419(8) . ?
C45 C46 1.465(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.502(8) . ?
C48 C49 1.378(9) . ?
C48 C53 1.381(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.369(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.376(10) . ?
C51 C52 1.367(11) . ?
C51 C54 1.510(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.387(10) . ?
C53 H53 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.375(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.368(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.385(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.385(8) . ?
C59 C60 1.459(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.427(8) . ?
C61 C63 1.413(8) . ?
C63 C64 1.467(10) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.497(9) . ?
C66 C67 1.378(9) . ?
C66 C71 1.381(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.366(9) . ?
C68 H68 0.9300 . ?
C68 C69 1.383(9) . ?
C69 C70 1.370(10) . ?
C69 C72 1.450(12) . ?
C70 H70 0.9300 . ?
C70 C71 1.363(10) . ?
C71 H71 0.9300 . ?

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
N2 Ni1 N1 78.16(17) . . ?
N2 Ni1 N3 79.70(17) . . ?
N2 Ni1 N4 97.55(16) . . ?
N2 Ni1 N6 104.19(16) . . ?
N3 Ni1 N1 157.82(17) . . ?
N3 Ni1 N4 92.87(17) . . ?
N4 Ni1 N1 91.39(17) . . ?
N5 Ni1 N1 100.65(17) . . ?
N5 Ni1 N2 175.96(18) . . ?
N5 Ni1 N3 101.53(17) . . ?
N5 Ni1 N4 78.58(17) . . ?
N5 Ni1 N6 79.64(17) . . ?
N6 Ni1 N1 90.99(17) . . ?
N6 Ni1 N3 93.09(17) . . ?
N6 Ni1 N4 158.15(16) . . ?
C1 N1 Ni1 129.3(4) . . ?
C1 N1 C5 118.4(5) . . ?
C5 N1 Ni1 112.2(3) . . ?
C6 N2 Ni1 117.2(4) . . ?
C6 N2 C7 127.9(5) . . ?
C7 N2 Ni1 114.9(3) . . ?
C9 N3 Ni1 110.4(4) . . ?
C9 N3 C11 121.2(5) . . ?
C11 N3 Ni1 128.4(4) . . ?
C19 N4 Ni1 128.9(4) . . ?
C19 N4 C23 118.6(5) . . ?
C23 N4 Ni1 112.4(3) . . ?
C24 N5 Ni1 116.9(4) . . ?
C24 N5 C25 128.5(5) . . ?
C25 N5 Ni1 114.6(3) . . ?
C27 N6 Ni1 110.9(4) . . ?
C27 N6 C29 121.7(5) . . ?
C29 N6 Ni1 127.4(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(6) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(6) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(6) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 120.9(5) . . ?
N1 C5 C6 115.1(5) . . ?
C4 C5 C6 124.0(5) . . ?
N2 C6 C5 117.0(5) . . ?
N2 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
N2 C7 C8 122.8(5) . . ?
N2 C7 C9 114.1(4) . . ?
C8 C7 C9 123.0(5) . . ?
N7 C8 C7 177.0(7) . . ?
N3 C9 C7 120.9(5) . . ?
N3 C9 C10 122.8(5) . . ?
C7 C9 C10 116.3(5) . . ?
N8 C10 C9 176.8(7) . . ?
N3 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
N3 C11 C12 112.8(5) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 C17 119.0(6) . . ?
C17 C12 C11 120.2(6) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(7) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(8) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.4(7) . . ?
C14 C15 C18 119.3(9) . . ?
C16 C15 C18 120.3(8) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 120.3 . . ?
C16 C17 C12 119.4(7) . . ?
C16 C17 H17 120.3 . . ?
F1A C18 C15 111.0(8) . . ?
F1B C18 F2B 109.2(12) . . ?
F1B C18 F3B 103.8(12) . . ?
F1B C18 C15 119.8(10) . . ?
F2A C18 F1A 104.6(11) . . ?
F2A C18 F3A 110.7(11) . . ?
F2A C18 C15 121.8(10) . . ?
F2B C18 F3B 100.2(10) . . ?
F2B C18 C15 113.8(9) . . ?
F3A C18 F1A 97.9(12) . . ?
F3A C18 C15 108.3(9) . . ?
F3B C18 C15 107.5(9) . . ?
N4 C19 H19 118.7 . . ?
N4 C19 C20 122.7(5) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.3(6) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.6(5) . . ?
C23 C22 H22 120.7 . . ?
N4 C23 C22 122.0(5) . . ?
N4 C23 C24 115.4(5) . . ?
C22 C23 C24 122.7(5) . . ?
N5 C24 C23 116.7(5) . . ?
N5 C24 H24 121.6 . . ?
C23 C24 H24 121.6 . . ?
N5 C25 C26 121.6(5) . . ?
N5 C25 C27 114.4(5) . . ?
C26 C25 C27 124.0(5) . . ?
N10 C26 C25 174.3(7) . . ?
N6 C27 C25 120.4(5) . . ?
N6 C27 C28 122.3(5) . . ?
C25 C27 C28 117.3(5) . . ?
N9 C28 C27 179.3(7) . . ?
N6 C29 H29A 109.4 . . ?
N6 C29 H29B 109.4 . . ?
N6 C29 C30 111.3(4) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 C35 118.1(5) . . ?
C35 C30 C29 121.8(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1(6) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(6) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C36 118.4(8) . . ?
C34 C33 C32 120.1(6) . . ?
C34 C33 C36 121.4(8) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(6) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.6(6) . . ?
C34 C35 H35 119.7 . . ?
F4A C36 F5A 104.1(10) . . ?
F4A C36 F6A 121.2(11) . . ?
F4A C36 C33 115.1(9) . . ?
F4B C36 C33 111.7(9) . . ?
F5A C36 F6A 99.7(12) . . ?
F5A C36 C33 109.9(8) . . ?
F5B C36 F4B 105.5(10) . . ?
F5B C36 C33 117.9(9) . . ?
F6A C36 C33 105.4(8) . . ?
F6B C36 F4B 88.8(10) . . ?
F6B C36 F5B 104.2(11) . . ?
F6B C36 C33 123.9(9) . . ?
N11 Ni2 N13 157.58(18) . . ?
N11 Ni2 N18 89.43(16) . . ?
N12 Ni2 N11 78.09(18) . . ?
N12 Ni2 N13 79.67(19) . . ?
N12 Ni2 N15 105.75(19) . . ?
N12 Ni2 N18 96.45(17) . . ?
N13 Ni2 N18 95.81(17) . . ?
N14 Ni2 N11 101.58(17) . . ?
N14 Ni2 N12 174.18(18) . . ?
N14 Ni2 N13 100.83(18) . . ?
N14 Ni2 N15 80.05(19) . . ?
N14 Ni2 N18 77.72(17) . . ?
N15 Ni2 N11 90.58(17) . . ?
N15 Ni2 N13 92.77(17) . . ?
N15 Ni2 N18 157.31(18) . . ?
C55 N11 Ni2 128.7(4) . . ?
C55 N11 C59 118.2(5) . . ?
C59 N11 Ni2 113.1(4) . . ?
C60 N12 Ni2 117.0(4) . . ?
C60 N12 C61 128.8(5) . . ?
C61 N12 Ni2 114.1(4) . . ?
C63 N13 Ni2 110.6(4) . . ?
C63 N13 C65 121.7(5) . . ?
C65 N13 Ni2 127.4(4) . . ?
C42 N14 Ni2 118.3(4) . . ?
C42 N14 C43 127.0(5) . . ?
C43 N14 Ni2 114.7(4) . . ?
C45 N15 Ni2 110.6(4) . . ?
C45 N15 C47 120.6(5) . . ?
C47 N15 Ni2 128.7(4) . . ?
C37 N18 Ni2 129.7(4) . . ?
C37 N18 C41 118.1(5) . . ?
C41 N18 Ni2 112.2(3) . . ?
N18 C37 H37 118.9 . . ?
N18 C37 C38 122.3(6) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.3(6) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.0(6) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.7(6) . . ?
C41 C40 H40 120.2 . . ?
N18 C41 C40 121.5(5) . . ?
N18 C41 C42 114.8(5) . . ?
C40 C41 C42 123.6(5) . . ?
N14 C42 C41 116.9(5) . . ?
N14 C42 H42 121.6 . . ?
C41 C42 H42 121.6 . . ?
N14 C43 C44 121.6(6) . . ?
N14 C43 C45 113.9(5) . . ?
C45 C43 C44 124.5(6) . . ?
N19 C44 C43 176.0(8) . . ?
N15 C45 C43 120.6(5) . . ?
N15 C45 C46 122.7(6) . . ?
C43 C45 C46 116.7(6) . . ?
N20 C46 C45 179.6(10) . . ?
N15 C47 H47A 109.4 . . ?
N15 C47 H47B 109.4 . . ?
N15 C47 C48 111.4(5) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C49 C48 C47 120.3(6) . . ?
C49 C48 C53 117.3(6) . . ?
C53 C48 C47 122.2(6) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 C48 123.0(7) . . ?
C50 C49 H49 118.5 . . ?
C49 C50 H50 120.8 . . ?
C49 C50 C51 118.5(7) . . ?
C51 C50 H50 120.8 . . ?
C50 C51 C54 119.2(8) . . ?
C52 C51 C50 120.5(7) . . ?
C52 C51 C54 120.3(8) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(7) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 C52 120.6(7) . . ?
C48 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
F7A C54 C51 103.3(8) . . ?
F7B C54 F8B 95.5(10) . . ?
F7B C54 F9B 105.7(11) . . ?
F7B C54 C51 116.7(10) . . ?
F8A C54 F7A 111.0(9) . . ?
F8A C54 C51 112.3(9) . . ?
F8B C54 F9B 107.8(10) . . ?
F8B C54 C51 116.9(10) . . ?
F9A C54 F7A 103.0(10) . . ?
F9A C54 F8A 113.4(10) . . ?
F9A C54 C51 112.9(9) . . ?
F9B C54 C51 112.5(8) . . ?
N11 C55 H55 118.7 . . ?
N11 C55 C56 122.6(6) . . ?
C56 C55 H55 118.7 . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.4(7) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 120.5 . . ?
C56 C57 C58 119.1(7) . . ?
C58 C57 H57 120.5 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.4(7) . . ?
C59 C58 H58 120.3 . . ?
N11 C59 C58 121.3(6) . . ?
N11 C59 C60 114.8(5) . . ?
C58 C59 C60 123.9(6) . . ?
N12 C60 C59 116.7(5) . . ?
N12 C60 H60 121.6 . . ?
C59 C60 H60 121.6 . . ?
N12 C61 C62 123.5(6) . . ?
N12 C61 C63 114.4(5) . . ?
C63 C61 C62 122.1(6) . . ?
N16 C62 C61 178.0(7) . . ?
N13 C63 C61 121.2(5) . . ?
N13 C63 C64 122.7(6) . . ?
C61 C63 C64 116.1(6) . . ?
N17 C64 C63 177.2(10) . . ?
N13 C65 H65A 109.2 . . ?
N13 C65 H65B 109.2 . . ?
N13 C65 C66 111.8(5) . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
C67 C66 C65 121.9(6) . . ?
C67 C66 C71 117.7(7) . . ?
C71 C66 C65 120.4(6) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 C66 121.8(6) . . ?
C68 C67 H67 119.1 . . ?
C67 C68 H68 120.4 . . ?
C67 C68 C69 119.1(7) . . ?
C69 C68 H68 120.4 . . ?
C68 C69 C72 118.0(8) . . ?
C70 C69 C68 120.0(7) . . ?
C70 C69 C72 122.0(8) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.9(7) . . ?
C71 C70 H70 120.1 . . ?
C66 C71 H71 119.3 . . ?
C70 C71 C66 121.4(7) . . ?
C70 C71 H71 119.3 . . ?
F10A C72 F11A 103.8(11) . . ?
F10A C72 F12A 102.5(12) . . ?
F10A C72 C69 123.1(11) . . ?
F10B C72 C69 106.9(9) . . ?
F11A C72 C69 113.6(9) . . ?
F11B C72 F10B 102.3(11) . . ?
F11B C72 F12B 104.6(12) . . ?
F11B C72 C69 117.4(10) . . ?
F12A C72 F11A 99.6(10) . . ?
F12A C72 C69 111.2(11) . . ?
F12B C72 F10B 104.6(10) . . ?
F12B C72 C69 119.1(11) . . ?

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
Ni1 N1 C1 C2 177.6(5) . . . . ?
Ni1 N1 C5 C4 -176.5(4) . . . . ?
Ni1 N1 C5 C6 4.8(6) . . . . ?
Ni1 N2 C6 C5 -3.5(6) . . . . ?
Ni1 N2 C7 C8 175.8(4) . . . . ?
Ni1 N2 C7 C9 -1.1(6) . . . . ?
Ni1 N3 C9 C7 -1.6(6) . . . . ?
Ni1 N3 C9 C10 178.1(4) . . . . ?
Ni1 N3 C11 C12 -68.6(6) . . . . ?
Ni1 N4 C19 C20 -175.3(4) . . . . ?
Ni1 N4 C23 C22 177.4(4) . . . . ?
Ni1 N4 C23 C24 -1.0(6) . . . . ?
Ni1 N5 C24 C23 -1.7(6) . . . . ?
Ni1 N5 C25 C26 177.2(4) . . . . ?
Ni1 N5 C25 C27 -3.9(6) . . . . ?
Ni1 N6 C27 C25 1.2(6) . . . . ?
Ni1 N6 C27 C28 -178.8(4) . . . . ?
Ni1 N6 C29 C30 68.2(6) . . . . ?
N1 C1 C2 C3 -2.2(10) . . . . ?
N1 C5 C6 N2 -1.1(7) . . . . ?
N2 C7 C9 N3 1.9(7) . . . . ?
N2 C7 C9 C10 -177.9(5) . . . . ?
N3 C11 C12 C13 -51.1(8) . . . . ?
N3 C11 C12 C17 129.8(6) . . . . ?
N4 C19 C20 C21 -1.3(9) . . . . ?
N4 C23 C24 N5 1.8(7) . . . . ?
N5 C25 C27 N6 1.7(7) . . . . ?
N5 C25 C27 C28 -178.2(5) . . . . ?
N6 C29 C30 C31 57.9(7) . . . . ?
N6 C29 C30 C35 -121.1(6) . . . . ?
C1 N1 C5 C4 1.3(8) . . . . ?
C1 N1 C5 C6 -177.3(5) . . . . ?
C1 C2 C3 C4 2.6(10) . . . . ?
C2 C3 C4 C5 -1.2(10) . . . . ?
C3 C4 C5 N1 -0.8(9) . . . . ?
C3 C4 C5 C6 177.7(6) . . . . ?
C4 C5 C6 N2 -179.7(5) . . . . ?
C5 N1 C1 C2 0.2(9) . . . . ?
C6 N2 C7 C8 -7.6(8) . . . . ?
C6 N2 C7 C9 175.5(5) . . . . ?
C7 N2 C6 C5 -180.0(5) . . . . ?
C8 C7 C9 N3 -175.0(5) . . . . ?
C8 C7 C9 C10 5.2(8) . . . . ?
C9 N3 C11 C12 113.6(6) . . . . ?
C11 N3 C9 C7 176.5(5) . . . . ?
C11 N3 C9 C10 -3.7(8) . . . . ?
C11 C12 C13 C14 -177.9(6) . . . . ?
C11 C12 C17 C16 178.3(6) . . . . ?
C12 C13 C14 C15 -1.1(10) . . . . ?
C13 C12 C17 C16 -0.8(10) . . . . ?
C13 C14 C15 C16 0.7(11) . . . . ?
C13 C14 C15 C18 -178.8(7) . . . . ?
C14 C15 C16 C17 -0.3(12) . . . . ?
C14 C15 C18 F1A 34.7(12) . . . . ?
C14 C15 C18 F1B -41.7(15) . . . . ?
C14 C15 C18 F2A 158.3(12) . . . . ?
C14 C15 C18 F2B 90.2(13) . . . . ?
C14 C15 C18 F3A -71.6(14) . . . . ?
C14 C15 C18 F3B -159.7(9) . . . . ?
C15 C16 C17 C12 0.4(11) . . . . ?
C16 C15 C18 F1A -144.8(9) . . . . ?
C16 C15 C18 F1B 138.8(12) . . . . ?
C16 C15 C18 F2A -21.2(16) . . . . ?
C16 C15 C18 F2B -89.3(14) . . . . ?
C16 C15 C18 F3A 108.9(13) . . . . ?
C16 C15 C18 F3B 20.7(12) . . . . ?
C17 C12 C13 C14 1.2(9) . . . . ?
C18 C15 C16 C17 179.2(7) . . . . ?
C19 N4 C23 C22 0.5(8) . . . . ?
C19 N4 C23 C24 -177.9(5) . . . . ?
C19 C20 C21 C22 0.1(10) . . . . ?
C20 C21 C22 C23 1.3(10) . . . . ?
C21 C22 C23 N4 -1.6(9) . . . . ?
C21 C22 C23 C24 176.7(5) . . . . ?
C22 C23 C24 N5 -176.5(5) . . . . ?
C23 N4 C19 C20 1.0(8) . . . . ?
C24 N5 C25 C26 -1.7(9) . . . . ?
C24 N5 C25 C27 177.2(5) . . . . ?
C25 N5 C24 C23 177.2(5) . . . . ?
C26 C25 C27 N6 -179.5(5) . . . . ?
C26 C25 C27 C28 0.6(8) . . . . ?
C27 N6 C29 C30 -109.5(6) . . . . ?
C29 N6 C27 C25 179.3(5) . . . . ?
C29 N6 C27 C28 -0.8(8) . . . . ?
C29 C30 C31 C32 -178.5(6) . . . . ?
C29 C30 C35 C34 178.8(5) . . . . ?
C30 C31 C32 C33 -0.6(10) . . . . ?
C31 C30 C35 C34 -0.1(8) . . . . ?
C31 C32 C33 C34 0.3(10) . . . . ?
C31 C32 C33 C36 179.6(6) . . . . ?
C32 C33 C34 C35 0.0(10) . . . . ?
C32 C33 C36 F4A -147.5(9) . . . . ?
C32 C33 C36 F4B 176.4(8) . . . . ?
C32 C33 C36 F5A -30.4(11) . . . . ?
C32 C33 C36 F5B -61.2(13) . . . . ?
C32 C33 C36 F6A 76.2(13) . . . . ?
C32 C33 C36 F6B 72.6(15) . . . . ?
C33 C34 C35 C30 -0.1(9) . . . . ?
C34 C33 C36 F4A 31.7(12) . . . . ?
C34 C33 C36 F4B -4.4(11) . . . . ?
C34 C33 C36 F5A 148.8(9) . . . . ?
C34 C33 C36 F5B 118.0(11) . . . . ?
C34 C33 C36 F6A -104.6(12) . . . . ?
C34 C33 C36 F6B -108.2(14) . . . . ?
C35 C30 C31 C32 0.4(9) . . . . ?
C36 C33 C34 C35 -179.2(6) . . . . ?
Ni2 N11 C55 C56 176.3(5) . . . . ?
Ni2 N11 C59 C58 -177.1(4) . . . . ?
Ni2 N11 C59 C60 3.2(6) . . . . ?
Ni2 N12 C60 C59 -4.8(6) . . . . ?
Ni2 N12 C61 C62 -177.1(4) . . . . ?
Ni2 N12 C61 C63 3.4(6) . . . . ?
Ni2 N13 C63 C61 2.9(7) . . . . ?
Ni2 N13 C63 C64 -175.8(5) . . . . ?
Ni2 N13 C65 C66 -68.8(6) . . . . ?
Ni2 N14 C42 C41 2.8(6) . . . . ?
Ni2 N14 C43 C44 173.7(5) . . . . ?
Ni2 N14 C43 C45 -4.3(6) . . . . ?
Ni2 N15 C45 C43 -0.8(6) . . . . ?
Ni2 N15 C45 C46 177.7(4) . . . . ?
Ni2 N15 C47 C48 76.6(6) . . . . ?
Ni2 N18 C37 C38 -179.4(5) . . . . ?
Ni2 N18 C41 C40 177.9(4) . . . . ?
Ni2 N18 C41 C42 -1.6(6) . . . . ?
N11 C55 C56 C57 0.8(10) . . . . ?
N11 C59 C60 N12 1.0(7) . . . . ?
N12 C61 C63 N13 -4.4(8) . . . . ?
N12 C61 C63 C64 174.4(5) . . . . ?
N13 C65 C66 C67 -49.7(8) . . . . ?
N13 C65 C66 C71 130.0(6) . . . . ?
N14 C43 C45 N15 3.4(8) . . . . ?
N14 C43 C45 C46 -175.2(5) . . . . ?
N15 C47 C48 C49 58.5(8) . . . . ?
N15 C47 C48 C53 -117.1(7) . . . . ?
N18 C37 C38 C39 0.5(10) . . . . ?
N18 C41 C42 N14 -0.7(7) . . . . ?
C37 N18 C41 C40 -2.9(8) . . . . ?
C37 N18 C41 C42 177.7(5) . . . . ?
C37 C38 C39 C40 -1.2(10) . . . . ?
C38 C39 C40 C41 -0.1(10) . . . . ?
C39 C40 C41 N18 2.2(9) . . . . ?
C39 C40 C41 C42 -178.4(6) . . . . ?
C40 C41 C42 N14 179.9(5) . . . . ?
C41 N18 C37 C38 1.5(9) . . . . ?
C42 N14 C43 C44 -5.0(9) . . . . ?
C42 N14 C43 C45 177.1(5) . . . . ?
C43 N14 C42 C41 -178.6(5) . . . . ?
C44 C43 C45 N15 -174.5(6) . . . . ?
C44 C43 C45 C46 6.9(9) . . . . ?
C45 N15 C47 C48 -99.1(6) . . . . ?
C47 N15 C45 C43 175.7(5) . . . . ?
C47 N15 C45 C46 -5.9(8) . . . . ?
C47 C48 C49 C50 -178.0(7) . . . . ?
C47 C48 C53 C52 177.3(6) . . . . ?
C48 C49 C50 C51 2.1(13) . . . . ?
C49 C48 C53 C52 1.6(10) . . . . ?
C49 C50 C51 C52 -1.2(13) . . . . ?
C49 C50 C51 C54 175.6(8) . . . . ?
C50 C51 C52 C53 0.6(13) . . . . ?
C50 C51 C54 F7A 84.3(11) . . . . ?
C50 C51 C54 F7B 54.3(13) . . . . ?
C50 C51 C54 F8A -156.1(9) . . . . ?
C50 C51 C54 F8B 166.3(11) . . . . ?
C50 C51 C54 F9A -26.3(13) . . . . ?
C50 C51 C54 F9B -68.1(13) . . . . ?
C51 C52 C53 C48 -0.8(12) . . . . ?
C52 C51 C54 F7A -98.9(11) . . . . ?
C52 C51 C54 F7B -128.8(11) . . . . ?
C52 C51 C54 F8A 20.8(13) . . . . ?
C52 C51 C54 F8B -16.8(14) . . . . ?
C52 C51 C54 F9A 150.6(10) . . . . ?
C52 C51 C54 F9B 108.8(11) . . . . ?
C53 C48 C49 C50 -2.2(11) . . . . ?
C54 C51 C52 C53 -176.2(7) . . . . ?
C55 N11 C59 C58 0.8(8) . . . . ?
C55 N11 C59 C60 -178.9(5) . . . . ?
C55 C56 C57 C58 0.1(11) . . . . ?
C56 C57 C58 C59 -0.4(10) . . . . ?
C57 C58 C59 N11 0.0(9) . . . . ?
C57 C58 C59 C60 179.7(6) . . . . ?
C58 C59 C60 N12 -178.8(5) . . . . ?
C59 N11 C55 C56 -1.2(9) . . . . ?
C60 N12 C61 C62 -1.3(9) . . . . ?
C60 N12 C61 C63 179.2(5) . . . . ?
C61 N12 C60 C59 179.5(5) . . . . ?
C62 C61 C63 N13 176.1(5) . . . . ?
C62 C61 C63 C64 -5.1(9) . . . . ?
C63 N13 C65 C66 118.4(6) . . . . ?
C65 N13 C63 C61 176.8(5) . . . . ?
C65 N13 C63 C64 -1.9(9) . . . . ?
C65 C66 C67 C68 178.6(6) . . . . ?
C65 C66 C71 C70 -178.9(6) . . . . ?
C66 C67 C68 C69 0.3(10) . . . . ?
C67 C66 C71 C70 0.8(10) . . . . ?
C67 C68 C69 C70 0.8(10) . . . . ?
C67 C68 C69 C72 -178.5(7) . . . . ?
C68 C69 C70 C71 -1.1(11) . . . . ?
C68 C69 C72 F10A -50.6(14) . . . . ?
C68 C69 C72 F10B -75.5(10) . . . . ?
C68 C69 C72 F11A 76.0(11) . . . . ?
C68 C69 C72 F11B 38.5(13) . . . . ?
C68 C69 C72 F12A -172.7(8) . . . . ?
C68 C69 C72 F12B 166.4(9) . . . . ?
C69 C70 C71 C66 0.3(11) . . . . ?
C70 C69 C72 F10A 130.0(12) . . . . ?
C70 C69 C72 F10B 105.1(10) . . . . ?
C70 C69 C72 F11A -103.4(11) . . . . ?
C70 C69 C72 F11B -140.8(10) . . . . ?
C70 C69 C72 F12A 8.0(13) . . . . ?
C70 C69 C72 F12B -12.9(14) . . . . ?
C71 C66 C67 C68 -1.1(9) . . . . ?
C72 C69 C70 C71 178.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_Ni-2Mes
_audit_block_doi                 10.5517/ccdc.csd.cc2bvjzq
_database_code_depnum_ccdc_archive 'CCDC 2170464'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal' 'University of Calcutta'
_audit_update_record             
;
2022-10-11 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C40 H36 N10 Ni'
_chemical_formula_sum            'C40 H36 N10 Ni'
_chemical_formula_weight         715.48
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.8532(4)
_cell_length_b                   12.1461(3)
_cell_length_c                   19.8214(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.771(3)
_cell_angle_gamma                90
_cell_volume                     3512.95(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.51
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.034
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_absorpt_special_details   psi-scan
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1496
_exptl_crystal_recrystallization_method Diffusion
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.9887
_diffrn_reflns_Laue_measured_fraction_max 0.9883
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39707
_diffrn_reflns_point_group_measured_fraction_full 0.9887
_diffrn_reflns_point_group_measured_fraction_max 0.9883
_diffrn_reflns_theta_full        25.0958
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.58
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9887
_diffrn_measured_fraction_theta_max 0.9883
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -17
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -12
_reflns_number_gt                4895
_reflns_number_total             6188
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX-II'
_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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.0521
_refine_diff_density_min         -0.9145
_refine_diff_density_rms         0.0718
_refine_ls_d_res_high            0.8379
_refine_ls_d_res_low             12.8899
_refine_ls_extinction_coef       0.0000(0)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0447
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.0447
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+0.3020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1207
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C31(H31a,H31b)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C14(H14), C16(H16), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C34(H34), C36(H36)
1.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C38(H38a,H38b,
 H38c), C39(H39a,H39b,H39c), C40(H40a,H40b,H40c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ni1 Ni 0.469783(18) 0.71250(2) 0.723931(14) 0.03148(13) Uani 1.000000 .
N1 N 0.45395(13) 0.55777(17) 0.76921(10) 0.0380(5) Uani 1.000000 .
N2 N 0.38078(12) 0.74791(17) 0.78496(9) 0.0308(4) Uani 1.000000 .
N3 N 0.45154(13) 0.88234(16) 0.70360(10) 0.0385(5) Uani 1.000000 .
N4 N 0.22599(18) 0.9135(2) 0.84459(14) 0.0702(8) Uani 1.000000 .
N5 N 0.35003(18) 1.1263(2) 0.73686(15) 0.0685(7) Uani 1.000000 .
N6 N 0.36776(12) 0.66833(16) 0.63980(9) 0.0338(4) Uani 1.000000 .
N7 N 0.54431(12) 0.64879(16) 0.65894(9) 0.0346(4) Uani 1.000000 .
N8 N 0.60420(13) 0.73640(17) 0.78248(10) 0.0366(5) Uani 1.000000 .
N9 N 0.74227(18) 0.5528(3) 0.61481(15) 0.0799(9) Uani 1.000000 .
N10 N 0.83685(18) 0.7061(3) 0.79257(18) 0.0929(11) Uani 1.000000 .
C1 C 0.49137(19) 0.4615(2) 0.75880(14) 0.0497(7) Uani 1.000000 .
H1 H 0.53242(19) 0.4583(2) 0.72740(14) 0.0596(8) Uiso 1.000000 R
C2 C 0.4736(2) 0.3665(2) 0.79115(17) 0.0631(8) Uani 1.000000 .
H2 H 0.5010(2) 0.2987(2) 0.78199(17) 0.0757(10) Uiso 1.000000 R
C3 C 0.4162(2) 0.3718(3) 0.83647(18) 0.0687(9) Uani 1.000000 .
H3 H 0.4035(2) 0.3073(3) 0.86019(18) 0.0825(11) Uiso 1.000000 R
C4 C 0.3760(2) 0.4700(3) 0.84842(15) 0.0572(8) Uani 1.000000 .
H4 H 0.3352(2) 0.4742(3) 0.87999(15) 0.0686(9) Uiso 1.000000 R
C5 C 0.39626(16) 0.5628(2) 0.81341(12) 0.0401(6) Uani 1.000000 .
C6 C 0.35604(15) 0.6694(2) 0.82053(12) 0.0395(6) Uani 1.000000 .
H6 H 0.31340(15) 0.6808(2) 0.85011(12) 0.0473(7) Uiso 1.000000 R
C7 C 0.34913(15) 0.8533(2) 0.77956(12) 0.0369(6) Uani 1.000000 .
C8 C 0.28137(17) 0.8898(2) 0.81521(13) 0.0451(6) Uani 1.000000 .
C9 C 0.39085(15) 0.92051(19) 0.73720(12) 0.0369(6) Uani 1.000000 .
C10 C 0.36673(17) 1.0358(2) 0.73551(14) 0.0478(7) Uani 1.000000 .
C11 C 0.4985(2) 0.9576(2) 0.66362(15) 0.0547(7) Uani 1.000000 .
H11a H 0.4603(2) 1.0240(2) 0.65142(15) 0.0656(9) Uiso 1.000000 R
H11b H 0.5573(2) 0.9812(2) 0.69209(15) 0.0656(9) Uiso 1.000000 R
C12 C 0.51649(18) 0.9047(2) 0.59980(14) 0.0468(6) Uani 1.000000 .
C13 C 0.4444(2) 0.8837(2) 0.54598(15) 0.0576(8) Uani 1.000000 .
C14 C 0.4603(3) 0.8311(3) 0.48908(17) 0.0740(10) Uani 1.000000 .
H14 H 0.4100(3) 0.8175(3) 0.45273(17) 0.0888(12) Uiso 1.000000 R
C15 C 0.5446(4) 0.7970(3) 0.4818(2) 0.0816(12) Uani 1.000000 .
C16 C 0.6166(3) 0.8224(3) 0.5330(2) 0.0758(11) Uani 1.000000 .
H16 H 0.6766(3) 0.8011(3) 0.5280(2) 0.0909(13) Uiso 1.000000 R
C17 C 0.6052(2) 0.8788(2) 0.59253(17) 0.0589(8) Uani 1.000000 .
C18 C 0.6871(2) 0.9093(3) 0.6439(2) 0.0845(11) Uani 1.000000 .
H18a H 0.6988(11) 0.9883(5) 0.6408(9) 0.1268(17) Uiso 1.000000 GR
H18b H 0.6765(7) 0.892(2) 0.6901(2) 0.1268(17) Uiso 1.000000 GR
H18c H 0.7403(4) 0.8678(16) 0.6350(9) 0.1268(17) Uiso 1.000000 GR
C19 C 0.3488(2) 0.9191(3) 0.54915(19) 0.0799(11) Uani 1.000000 .
H19a H 0.3324(6) 0.8926(18) 0.5920(6) 0.1198(16) Uiso 1.000000 GR
H19b H 0.3451(5) 0.9996(3) 0.5476(13) 0.1198(16) Uiso 1.000000 GR
H19c H 0.3063(3) 0.8882(17) 0.5099(7) 0.1198(16) Uiso 1.000000 GR
C20 C 0.5612(5) 0.7326(4) 0.4196(2) 0.133(2) Uani 1.000000 .
H20a H 0.5093(14) 0.683(3) 0.4040(14) 0.199(3) Uiso 1.000000 GR
H20b H 0.568(3) 0.7839(4) 0.3827(8) 0.199(3) Uiso 1.000000 GR
H20c H 0.6174(16) 0.689(3) 0.4321(7) 0.199(3) Uiso 1.000000 GR
C21 C 0.27764(16) 0.6810(2) 0.63104(13) 0.0404(6) Uani 1.000000 .
H21 H 0.25235(16) 0.7129(2) 0.66710(13) 0.0485(7) Uiso 1.000000 R
C22 C 0.21962(17) 0.6499(2) 0.57209(13) 0.0482(7) Uani 1.000000 .
H22 H 0.15552(17) 0.6621(2) 0.56703(13) 0.0579(8) Uiso 1.000000 R
C23 C 0.25469(18) 0.6016(2) 0.52099(14) 0.0512(7) Uani 1.000000 .
H23 H 0.21546(18) 0.5786(2) 0.47993(14) 0.0614(8) Uiso 1.000000 R
C24 C 0.34720(18) 0.5864(2) 0.52940(13) 0.0470(6) Uani 1.000000 .
H24 H 0.37321(18) 0.5521(2) 0.49446(13) 0.0563(8) Uiso 1.000000 R
C25 C 0.40209(16) 0.6213(2) 0.58910(12) 0.0368(5) Uani 1.000000 .
C26 C 0.50084(16) 0.6095(2) 0.60236(12) 0.0396(6) Uani 1.000000 .
H26 H 0.53181(16) 0.5742(2) 0.57050(12) 0.0475(7) Uiso 1.000000 R
C27 C 0.63589(15) 0.6454(2) 0.68403(12) 0.0389(6) Uani 1.000000 .
C28 C 0.69642(17) 0.5950(2) 0.64722(14) 0.0498(7) Uani 1.000000 .
C29 C 0.66300(15) 0.6946(2) 0.74836(13) 0.0376(6) Uani 1.000000 .
C30 C 0.76067(19) 0.7008(2) 0.77395(15) 0.0535(7) Uani 1.000000 .
C31 C 0.63718(17) 0.7954(2) 0.84593(14) 0.0504(7) Uani 1.000000 .
H31a H 0.69813(17) 0.7664(2) 0.86730(14) 0.0605(9) Uiso 1.000000 R
H31b H 0.64450(17) 0.8743(2) 0.83543(14) 0.0605(9) Uiso 1.000000 R
C32 C 0.57334(16) 0.7850(2) 0.89590(13) 0.0424(6) Uani 1.000000 .
C33 C 0.52181(16) 0.8751(2) 0.91012(12) 0.0409(6) Uani 1.000000 .
C34 C 0.45990(17) 0.8598(2) 0.95347(14) 0.0492(7) Uani 1.000000 .
H34 H 0.42373(17) 0.9205(2) 0.96269(14) 0.0590(8) Uiso 1.000000 R
C35 C 0.4487(2) 0.7601(3) 0.98372(15) 0.0552(7) Uani 1.000000 .
C36 C 0.5048(2) 0.6748(3) 0.97219(14) 0.0539(7) Uani 1.000000 .
H36 H 0.5012(2) 0.6067(3) 0.99510(14) 0.0647(9) Uiso 1.000000 R
C37 C 0.56623(17) 0.6854(2) 0.92821(13) 0.0463(7) Uani 1.000000 .
C38 C 0.6233(2) 0.5876(3) 0.91776(17) 0.0695(9) Uani 1.000000 .
H38a H 0.5985(9) 0.5534(11) 0.8734(5) 0.1042(14) Uiso 1.000000 GR
H38b H 0.6866(4) 0.6111(4) 0.9184(11) 0.1042(14) Uiso 1.000000 GR
H38c H 0.6222(12) 0.5342(8) 0.9547(7) 0.1042(14) Uiso 1.000000 GR
C39 C 0.3778(3) 0.7455(3) 1.0276(2) 0.0875(12) Uani 1.000000 .
H39a H 0.4078(3) 0.742(2) 1.0759(2) 0.1313(18) Uiso 1.000000 GR
H39b H 0.3353(12) 0.8079(12) 1.0207(11) 0.1313(18) Uiso 1.000000 GR
H39c H 0.3439(14) 0.6771(13) 1.0148(10) 0.1313(18) Uiso 1.000000 GR
C40 C 0.53047(19) 0.9861(2) 0.88109(14) 0.0556(7) Uani 1.000000 .
H40a H 0.5870(7) 1.0210(7) 0.9051(7) 0.0834(11) Uiso 1.000000 GR
H40b H 0.5325(13) 0.9797(3) 0.8321(3) 0.0834(11) Uiso 1.000000 GR
H40c H 0.4777(7) 1.0311(6) 0.8869(9) 0.0834(11) Uiso 1.000000 GR


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
Ni1 N1 2.115(5) . ?
Ni1 N2 1.998(4) . ?
Ni1 N3 2.110(6) . ?
Ni1 N6 2.102(4) . ?
Ni1 N7 2.004(4) . ?
Ni1 N8 2.133(5) . ?
N1 C1 1.327(4) . ?
N1 C5 1.336(4) . ?
N2 C6 1.279(4) . ?
N2 C7 1.360(5) . ?
N3 C9 1.302(4) . ?
N3 C11 1.468(4) . ?
N4 C8 1.130(4) . ?
N5 C10 1.129(5) . ?
N6 C21 1.326(5) . ?
N6 C25 1.337(4) . ?
N7 C26 1.277(4) . ?
N7 C27 1.359(5) . ?
N8 C29 1.303(4) . ?
N8 C31 1.451(4) . ?
N9 C28 1.141(4) . ?
N10 C30 1.125(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.351(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 C6 1.445(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(4) . ?
C7 C9 1.397(4) . ?
C9 C10 1.444(5) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C11 C12 1.487(5) . ?
C12 C13 1.386(5) . ?
C12 C17 1.389(5) . ?
C13 C14 1.355(5) . ?
C13 C19 1.497(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.352(6) . ?
C15 C16 1.365(6) . ?
C15 C20 1.518(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(5) . ?
C17 C18 1.481(5) . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.369(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.356(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.365(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(4) . ?
C25 C26 1.448(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(4) . ?
C27 C29 1.397(5) . ?
C29 C30 1.446(5) . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C31 C32 1.499(5) . ?
C32 C33 1.394(4) . ?
C32 C37 1.382(5) . ?
C33 C34 1.383(4) . ?
C33 C40 1.481(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(5) . ?
C35 C36 1.376(5) . ?
C35 C39 1.496(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(5) . ?
C37 C38 1.497(5) . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
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
N2 Ni1 N1 78.21(8) . . ?
N3 Ni1 N1 158.38(8) . . ?
N3 Ni1 N2 80.17(8) . . ?
N6 Ni1 N1 89.37(7) . . ?
N6 Ni1 N2 94.29(7) . . ?
N6 Ni1 N3 92.88(8) . . ?
N7 Ni1 N1 92.76(8) . . ?
N7 Ni1 N2 168.38(8) . . ?
N7 Ni1 N3 108.75(8) . . ?
N7 Ni1 N6 78.14(7) . . ?
N8 Ni1 N1 93.27(8) . . ?
N8 Ni1 N2 107.41(7) . . ?
N8 Ni1 N3 92.56(8) . . ?
N8 Ni1 N6 158.23(7) . . ?
N8 Ni1 N7 80.15(7) . . ?
C1 N1 Ni1 129.35(18) . . ?
C5 N1 Ni1 111.94(16) . . ?
C5 N1 C1 118.7(2) . . ?
C6 N2 Ni1 117.64(17) . . ?
C7 N2 Ni1 114.38(15) . . ?
C7 N2 C6 127.8(2) . . ?
C9 N3 Ni1 109.08(16) . . ?
C11 N3 Ni1 130.90(16) . . ?
C11 N3 C9 119.9(2) . . ?
C21 N6 Ni1 129.38(16) . . ?
C25 N6 Ni1 112.68(14) . . ?
C25 N6 C21 117.9(2) . . ?
C26 N7 Ni1 117.35(16) . . ?
C27 N7 Ni1 114.32(15) . . ?
C27 N7 C26 128.1(2) . . ?
C29 N8 Ni1 108.33(15) . . ?
C31 N8 Ni1 131.97(15) . . ?
C31 N8 C29 119.5(2) . . ?
H1 C1 N1 118.42(15) . . ?
C2 C1 N1 123.2(3) . . ?
C2 C1 H1 118.42(19) . . ?
H2 C2 C1 120.93(19) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 120.93(19) . . ?
H3 C3 C2 119.83(19) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.83(18) . . ?
H4 C4 C3 120.75(18) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.75(18) . . ?
C4 C5 N1 121.2(3) . . ?
C6 C5 N1 115.6(2) . . ?
C6 C5 C4 123.2(2) . . ?
C5 C6 N2 116.6(2) . . ?
H6 C6 N2 121.70(15) . . ?
H6 C6 C5 121.70(13) . . ?
C8 C7 N2 121.8(2) . . ?
C9 C7 N2 114.32(19) . . ?
C9 C7 C8 123.9(2) . . ?
C7 C8 N4 176.3(3) . . ?
C7 C9 N3 121.8(2) . . ?
C10 C9 N3 121.7(2) . . ?
C10 C9 C7 116.4(2) . . ?
C9 C10 N5 177.1(3) . . ?
H11a C11 N3 109.29(14) . . ?
H11b C11 N3 109.29(15) . . ?
H11b C11 H11a 108.0 . . ?
C12 C11 N3 111.6(2) . . ?
C12 C11 H11a 109.29(15) . . ?
C12 C11 H11b 109.29(16) . . ?
C13 C12 C11 119.9(3) . . ?
C17 C12 C11 120.7(3) . . ?
C17 C12 C13 119.3(3) . . ?
C14 C13 C12 119.9(3) . . ?
C19 C13 C12 121.2(3) . . ?
C19 C13 C14 119.0(3) . . ?
H14 C14 C13 118.6(2) . . ?
C15 C14 C13 122.8(4) . . ?
C15 C14 H14 118.6(2) . . ?
C16 C15 C14 117.7(3) . . ?
C20 C15 C14 122.6(5) . . ?
C20 C15 C16 119.7(5) . . ?
H16 C16 C15 118.8(2) . . ?
C17 C16 C15 122.3(3) . . ?
C17 C16 H16 118.8(2) . . ?
C16 C17 C12 117.7(3) . . ?
C18 C17 C12 123.1(3) . . ?
C18 C17 C16 119.3(3) . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C13 109.5 . . ?
H19b C19 C13 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C13 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 C15 109.5 . . ?
H20b C20 C15 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C15 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21 C21 N6 118.70(14) . . ?
C22 C21 N6 122.6(2) . . ?
C22 C21 H21 118.70(15) . . ?
H22 C22 C21 120.38(15) . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 H22 120.38(15) . . ?
H23 C23 C22 120.48(15) . . ?
C24 C23 C22 119.0(2) . . ?
C24 C23 H23 120.48(16) . . ?
H24 C24 C23 120.48(16) . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 H24 120.48(15) . . ?
C24 C25 N6 122.1(2) . . ?
C26 C25 N6 114.9(2) . . ?
C26 C25 C24 123.0(2) . . ?
C25 C26 N7 116.8(2) . . ?
H26 C26 N7 121.60(14) . . ?
H26 C26 C25 121.60(13) . . ?
C28 C27 N7 121.2(2) . . ?
C29 C27 N7 114.8(2) . . ?
C29 C27 C28 124.0(2) . . ?
C27 C28 N9 176.7(3) . . ?
C27 C29 N8 122.2(2) . . ?
C30 C29 N8 121.5(2) . . ?
C30 C29 C27 116.2(2) . . ?
C29 C30 N10 178.6(3) . . ?
H31a C31 N8 109.16(14) . . ?
H31b C31 N8 109.16(15) . . ?
H31b C31 H31a 107.9 . . ?
C32 C31 N8 112.2(2) . . ?
C32 C31 H31a 109.16(15) . . ?
C32 C31 H31b 109.16(15) . . ?
C33 C32 C31 120.4(3) . . ?
C37 C32 C31 119.5(2) . . ?
C37 C32 C33 120.1(2) . . ?
C34 C33 C32 118.3(3) . . ?
C40 C33 C32 123.0(2) . . ?
C40 C33 C34 118.7(2) . . ?
H34 C34 C33 118.73(17) . . ?
C35 C34 C33 122.5(3) . . ?
C35 C34 H34 118.73(17) . . ?
C36 C35 C34 117.7(3) . . ?
C39 C35 C34 120.9(3) . . ?
C39 C35 C36 121.4(3) . . ?
H36 C36 C35 119.12(18) . . ?
C37 C36 C35 121.8(3) . . ?
C37 C36 H36 119.12(18) . . ?
C36 C37 C32 119.4(3) . . ?
C38 C37 C32 122.5(3) . . ?
C38 C37 C36 118.1(3) . . ?
H38a C38 C37 109.5 . . ?
H38b C38 C37 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C37 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H39a C39 C35 109.5 . . ?
H39b C39 C35 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C35 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H40a C40 C33 109.5 . . ?
H40b C40 C33 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C33 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 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
Ni1 N1 C1 C2 -178.8(2) . . . . ?
Ni1 N1 C5 C4 179.66(17) . . . . ?
Ni1 N1 C5 C6 0.95(16) . . . . ?
Ni1 N2 C6 C5 0.73(17) . . . . ?
Ni1 N2 C7 C8 175.49(16) . . . . ?
Ni1 N2 C7 C9 -5.67(16) . . . . ?
Ni1 N3 C9 C7 0.82(18) . . . . ?
Ni1 N3 C9 C10 177.45(15) . . . . ?
Ni1 N3 C11 C12 39.9(2) . . . . ?
Ni1 N6 C21 C22 178.5(2) . . . . ?
Ni1 N6 C25 C24 -179.95(18) . . . . ?
Ni1 N6 C25 C26 0.58(17) . . . . ?
Ni1 N7 C26 C25 3.77(18) . . . . ?
Ni1 N7 C27 C28 174.65(19) . . . . ?
Ni1 N7 C27 C29 -4.77(17) . . . . ?
Ni1 N8 C29 C27 0.82(19) . . . . ?
Ni1 N8 C29 C30 178.18(17) . . . . ?
Ni1 N8 C31 C32 37.2(2) . . . . ?
N1 C1 C2 C3 -0.9(3) . . . . ?
N1 C5 C4 C3 -0.4(3) . . . . ?
N1 C5 C6 N2 -1.1(2) . . . . ?
N2 C6 C5 C4 -179.8(2) . . . . ?
N2 C7 C9 N3 3.2(2) . . . . ?
N2 C7 C9 C10 -173.6(2) . . . . ?
N3 C9 C7 C8 -178.0(2) . . . . ?
N3 C11 C12 C13 71.2(3) . . . . ?
N3 C11 C12 C17 -110.7(2) . . . . ?
N6 C21 C22 C23 1.8(3) . . . . ?
N6 C25 C24 C23 1.1(3) . . . . ?
N6 C25 C26 N7 -2.8(2) . . . . ?
N7 C26 C25 C24 177.7(2) . . . . ?
N7 C27 C29 N8 2.6(3) . . . . ?
N7 C27 C29 C30 -174.9(2) . . . . ?
N8 C29 C27 C28 -176.8(3) . . . . ?
N8 C31 C32 C33 -109.2(2) . . . . ?
N8 C31 C32 C37 71.2(3) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 178.2(2) . . . . ?
C11 C12 C13 C14 -177.1(3) . . . . ?
C11 C12 C13 C19 3.4(3) . . . . ?
C11 C12 C17 C16 175.8(3) . . . . ?
C11 C12 C17 C18 -5.0(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C12 C17 C16 C15 2.8(3) . . . . ?
C13 C14 C15 C16 -3.4(4) . . . . ?
C13 C14 C15 C20 176.6(4) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
C15 C16 C17 C18 -176.4(3) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 -179.5(3) . . . . ?
C31 C32 C33 C34 176.3(2) . . . . ?
C31 C32 C33 C40 -3.9(3) . . . . ?
C31 C32 C37 C36 -177.5(2) . . . . ?
C31 C32 C37 C38 2.8(3) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C32 C37 C36 C35 1.5(3) . . . . ?
C33 C34 C35 C36 3.0(3) . . . . ?
C33 C34 C35 C39 -177.0(3) . . . . ?
C34 C35 C36 C37 -4.3(3) . . . . ?
C35 C36 C37 C38 -178.9(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_Co-1CF3
_audit_block_doi                 10.5517/ccdc.csd.cc2bvjyp
_database_code_depnum_ccdc_archive 'CCDC 2170463'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal'
;University of Calcutta
India
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C36 H22 Co F6 N10'
_chemical_formula_sum            'C36 H22 Co F6 N10'
_chemical_formula_weight         767.567
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.6410(9)
_cell_length_b                   7.9755(4)
_cell_length_c                   24.6464(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.811(1)
_cell_angle_gamma                90
_cell_volume                     3488.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1830 before and 0.1009 after correction.
The Ratio of minimum to maximum transmission is 0.7575.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             1558.287
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.9950
_diffrn_reflns_Laue_measured_fraction_max 0.9950
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            94897
_diffrn_reflns_point_group_measured_fraction_full 0.9950
_diffrn_reflns_point_group_measured_fraction_max 0.9950
_diffrn_reflns_theta_full        25.0814
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.74
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9950
_diffrn_measured_fraction_theta_max 0.9950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -22
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -14
_reflns_number_gt                4817
_reflns_number_total             6167
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4144
_refine_diff_density_min         -0.3576
_refine_diff_density_rms         0.0720
_refine_ls_d_res_high            0.8383
_refine_ls_d_res_low             11.7326
_refine_ls_goodness_of_fit_ref   1.1026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6167
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.0933
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+2.9780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1173
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C36, F1b, F3b, F2b
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4A, F6A, F5A, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, F2A, F1A, F3A, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, F5B, F4B, F6B, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: F4A(0.5) F6A(0.5) F5A(0.5) F5B(0.5) F4B(0.5) F6B(0.5) F1b(0.5)
 F3b(0.5) F2b(0.5) F2A(0.5) F1A(0.5) F3A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C24(H24a,H24b)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C11(H11), C17(H17), C16(H16), C14(H14),
 C13(H13), C19(H19), C20(H20), C21(H21), C22(H22), C29(H29), C35(H35), C34(H34),
  C32(H32), C31(H31)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Co1 Co 0.518649(19) 0.39342(6) 0.299054(16) 0.04288(14) Uani 1.000000 . . .
F4A F 0.8742(4) 0.0253(13) 0.5001(3) 0.106(2) Uani 0.500000 . U 1
F6A F 0.8649(5) -0.0054(13) 0.4134(4) 0.116(3) Uani 0.500000 . U 1
F5A F 0.8501(6) -0.2101(12) 0.4624(5) 0.137(4) Uani 0.500000 . U 1
N2 N 0.40780(12) 0.3666(3) 0.25840(9) 0.0406(6) Uani 1.000000 . . .
N1 N 0.50029(13) 0.5637(3) 0.22917(11) 0.0468(6) Uani 1.000000 . . .
N5 N 0.33002(19) 0.0362(5) 0.39151(14) 0.0822(10) Uani 1.000000 . . .
N3 N 0.48113(13) 0.1685(3) 0.34695(10) 0.0440(6) Uani 1.000000 . . .
N4 N 0.22211(16) 0.2767(5) 0.24309(14) 0.0812(10) Uani 1.000000 . . .
N7 N 0.62518(12) 0.4329(3) 0.34601(10) 0.0466(6) Uani 1.000000 . . .
N6 N 0.50610(13) 0.5467(3) 0.36811(10) 0.0462(6) Uani 1.000000 . . .
N8 N 0.59131(12) 0.2567(3) 0.24715(10) 0.0437(6) Uani 1.000000 . . .
N9 N 0.76796(16) 0.2482(5) 0.22676(13) 0.0798(10) Uani 1.000000 . . .
N10 N 0.81853(16) 0.4493(5) 0.38480(15) 0.0874(11) Uani 1.000000 . . .
C6 C 0.37351(15) 0.4545(4) 0.20498(12) 0.0457(7) Uani 1.000000 . . .
H6a H 0.34896(15) 0.3749(4) 0.17535(12) 0.0548(9) Uiso 1.000000 R . .
H6b H 0.33587(15) 0.5328(4) 0.20939(12) 0.0548(9) Uiso 1.000000 R . .
C5 C 0.43399(15) 0.5470(4) 0.18880(12) 0.0417(7) Uani 1.000000 . . .
C4 C 0.42185(19) 0.6101(4) 0.13461(14) 0.0574(8) Uani 1.000000 . . .
H4 H 0.37517(19) 0.5974(4) 0.10717(14) 0.0689(10) Uiso 1.000000 R . .
C3 C 0.4795(2) 0.6921(5) 0.12149(16) 0.0706(10) Uani 1.000000 . . .
H3 H 0.4727(2) 0.7325(5) 0.08487(16) 0.0847(12) Uiso 1.000000 R . .
C2 C 0.5470(2) 0.7131(5) 0.16335(17) 0.0690(10) Uani 1.000000 . . .
H2 H 0.5864(2) 0.7703(5) 0.15580(17) 0.0828(12) Uiso 1.000000 R . .
C1 C 0.55546(17) 0.6486(4) 0.21627(16) 0.0581(9) Uani 1.000000 . . .
H1 H 0.60119(17) 0.6639(4) 0.24459(16) 0.0698(11) Uiso 1.000000 R . .
C7 C 0.36786(15) 0.2774(4) 0.28356(12) 0.0416(7) Uani 1.000000 . . .
C9 C 0.40273(16) 0.1813(4) 0.33149(12) 0.0455(7) Uani 1.000000 . . .
C10 C 0.36097(18) 0.1013(5) 0.36392(14) 0.0568(8) Uani 1.000000 . . .
C11 C 0.51875(17) 0.0924(4) 0.39297(13) 0.0505(8) Uani 1.000000 . . .
H11 H 0.49337(17) 0.0585(4) 0.41823(13) 0.0606(9) Uiso 1.000000 R . .
C12 C 0.59921(18) 0.0568(4) 0.40747(12) 0.0486(8) Uani 1.000000 . . .
C17 C 0.63359(19) 0.0238(5) 0.36622(13) 0.0586(9) Uani 1.000000 . . .
H17 H 0.60474(19) 0.0243(5) 0.32805(13) 0.0703(11) Uiso 1.000000 R . .
C16 C 0.7093(2) -0.0097(5) 0.38030(14) 0.0637(10) Uani 1.000000 . . .
H16 H 0.7315(2) -0.0309(5) 0.35192(14) 0.0765(11) Uiso 1.000000 R . .
C15 C 0.75256(19) -0.0117(5) 0.43719(14) 0.0584(9) Uani 1.000000 . U .
C18 C 0.8349(2) -0.0462(7) 0.4530(2) 0.0820(11) Uani 1.000000 . U .
C14 C 0.7191(2) 0.0158(5) 0.47896(14) 0.0654(10) Uani 1.000000 . . .
H14 H 0.7479(2) 0.0123(5) 0.51713(14) 0.0784(12) Uiso 1.000000 R . .
C13 C 0.64336(19) 0.0483(5) 0.46447(13) 0.0602(9) Uani 1.000000 . . .
H13 H 0.62108(19) 0.0650(5) 0.49304(13) 0.0723(11) Uiso 1.000000 R . .
C8 C 0.28589(17) 0.2760(4) 0.26132(13) 0.0512(8) Uani 1.000000 . . .
C24 C 0.64153(16) 0.5060(5) 0.40236(13) 0.0552(9) Uani 1.000000 . . .
H24a H 0.66489(16) 0.4228(5) 0.43102(13) 0.0662(10) Uiso 1.000000 R . .
H24b H 0.67641(16) 0.5987(5) 0.40619(13) 0.0662(10) Uiso 1.000000 R . .
C23 C 0.56961(16) 0.5675(4) 0.41129(13) 0.0442(7) Uani 1.000000 . . .
C19 C 0.44180(17) 0.6054(4) 0.37476(15) 0.0558(8) Uani 1.000000 . . .
H19 H 0.39758(17) 0.5943(4) 0.34460(15) 0.0670(10) Uiso 1.000000 R . .
C20 C 0.4381(2) 0.6803(5) 0.42340(17) 0.0668(10) Uani 1.000000 . . .
H20 H 0.3925(2) 0.7190(5) 0.42652(17) 0.0802(12) Uiso 1.000000 R . .
C21 C 0.5036(2) 0.6973(5) 0.46785(16) 0.0729(11) Uani 1.000000 . . .
H21 H 0.5026(2) 0.7461(5) 0.50190(16) 0.0875(13) Uiso 1.000000 R . .
C22 C 0.57008(19) 0.6421(4) 0.46168(14) 0.0593(9) Uani 1.000000 . . .
H22 H 0.61495(19) 0.6548(4) 0.49112(14) 0.0712(11) Uiso 1.000000 R . .
C25 C 0.68005(15) 0.3887(4) 0.32552(13) 0.0460(7) Uani 1.000000 . . .
C27 C 0.66561(15) 0.3061(4) 0.27391(13) 0.0465(7) Uani 1.000000 . . .
C29 C 0.57149(16) 0.1993(4) 0.19591(13) 0.0514(8) Uani 1.000000 . . .
H29 H 0.60706(16) 0.1960(4) 0.17644(13) 0.0617(10) Uiso 1.000000 R . .
C30 C 0.49568(16) 0.1393(4) 0.16724(13) 0.0485(8) Uani 1.000000 . . .
C35 C 0.45137(17) 0.0668(4) 0.19726(13) 0.0492(8) Uani 1.000000 . . .
H35 H 0.47107(17) 0.0523(4) 0.23646(13) 0.0590(9) Uiso 1.000000 R . .
C34 C 0.37877(17) 0.0163(4) 0.16963(14) 0.0543(8) Uani 1.000000 . . .
H34 H 0.34958(17) -0.0320(4) 0.19005(14) 0.0651(10) Uiso 1.000000 R . .
C33 C 0.34937(18) 0.0378(5) 0.11110(15) 0.0591(9) Uani 1.000000 . U .
C32 C 0.3932(2) 0.1043(5) 0.08075(15) 0.0693(10) Uani 1.000000 . . .
H32 H 0.3735(2) 0.1162(5) 0.04144(15) 0.0831(12) Uiso 1.000000 R . .
C31 C 0.46636(19) 0.1537(5) 0.10825(14) 0.0628(9) Uani 1.000000 . . .
H31 H 0.49608(19) 0.1966(5) 0.08733(14) 0.0753(11) Uiso 1.000000 R . .
C36 C 0.2705(2) -0.0114(6) 0.0809(2) 0.0836(11) Uani 1.000000 . U .
C28 C 0.72333(17) 0.2754(5) 0.24877(13) 0.0560(9) Uani 1.000000 . . .
C26 C 0.75834(17) 0.4233(5) 0.35787(14) 0.0576(9) Uani 1.000000 . . .
F5B F 0.8562(5) -0.1670(14) 0.4904(4) 0.119(3) Uani 0.500000 . U 2
F4B F 0.8771(4) 0.0898(12) 0.4726(5) 0.140(3) Uani 0.500000 . U 2
F6B F 0.8577(5) -0.1004(13) 0.4101(4) 0.111(3) Uani 0.500000 . U 2
F1b F 0.2295(6) 0.1218(15) 0.0554(5) 0.110(3) Uani 0.500000 . U 1
F3b F 0.2348(6) -0.0871(14) 0.1093(5) 0.126(3) Uani 0.500000 . U 1
F2b F 0.2685(5) -0.1098(12) 0.0355(4) 0.120(3) Uani 0.500000 . U 1
F2A F 0.2629(4) -0.1690(10) 0.0637(4) 0.118(3) Uani 0.500000 . U 2
F1A F 0.2358(7) 0.0818(17) 0.0392(5) 0.115(3) Uani 0.500000 . U 2
F3A F 0.2260(5) -0.0099(13) 0.1178(4) 0.101(3) Uani 0.500000 . U 2


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 N2 2.013(2) . ?
Co1 N1 2.137(3) . ?
Co1 N3 2.368(2) . ?
Co1 N7 1.994(2) . ?
Co1 N6 2.166(2) . ?
Co1 N8 2.392(2) . ?
F4A C18 1.299(9) . ?
F6A C18 1.305(8) . ?
F5A C18 1.342(10) . ?
N2 C6 1.456(3) . ?
N2 C7 1.314(3) . ?
N1 C5 1.335(4) . ?
N1 C1 1.348(4) . ?
N5 C10 1.142(4) . ?
N3 C9 1.397(3) . ?
N3 C11 1.288(4) . ?
N4 C8 1.135(4) . ?
N7 C24 1.450(4) . ?
N7 C25 1.319(4) . ?
N6 C23 1.338(4) . ?
N6 C19 1.343(4) . ?
N8 C27 1.396(3) . ?
N8 C29 1.287(4) . ?
N9 C28 1.144(4) . ?
N10 C26 1.134(4) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 C5 1.500(4) . ?
C5 C4 1.380(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.372(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.365(5) . ?
C1 H1 0.9300 . ?
C7 C9 1.392(4) . ?
C7 C8 1.457(4) . ?
C9 C10 1.425(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.460(4) . ?
C12 C17 1.383(4) . ?
C12 C13 1.396(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.387(5) . ?
C15 C18 1.490(5) . ?
C15 C14 1.375(5) . ?
C18 F5B 1.308(10) . ?
C18 F4B 1.340(9) . ?
C18 F6B 1.326(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.371(5) . ?
C13 H13 0.9300 . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C24 C23 1.506(4) . ?
C23 C22 1.375(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.360(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.367(5) . ?
C22 H22 0.9300 . ?
C25 C27 1.384(4) . ?
C25 C26 1.459(4) . ?
C27 C28 1.418(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.454(4) . ?
C30 C35 1.392(4) . ?
C30 C31 1.393(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.376(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.388(5) . ?
C33 C32 1.371(5) . ?
C33 C36 1.484(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.382(5) . ?
C31 H31 0.9300 . ?
C36 F1b 1.346(11) . ?
C36 F3b 1.257(11) . ?
C36 F2b 1.359(9) . ?
C36 F2A 1.321(9) . ?
C36 F1A 1.272(12) . ?
C36 F3A 1.404(9) . ?

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 N2 77.26(9) . . ?
N3 Co1 N2 75.69(9) . . ?
N3 Co1 N1 152.17(9) . . ?
N7 Co1 N2 173.73(10) . . ?
N7 Co1 N1 104.66(10) . . ?
N7 Co1 N3 102.94(9) . . ?
N6 Co1 N2 96.32(9) . . ?
N6 Co1 N1 104.21(10) . . ?
N6 Co1 N3 85.21(9) . . ?
N6 Co1 N7 77.44(9) . . ?
N8 Co1 N2 110.39(9) . . ?
N8 Co1 N1 80.55(9) . . ?
N8 Co1 N3 102.91(8) . . ?
N8 Co1 N7 75.88(9) . . ?
N8 Co1 N6 153.22(8) . . ?
C6 N2 Co1 119.93(17) . . ?
C7 N2 Co1 117.79(18) . . ?
C7 N2 C6 122.1(2) . . ?
C5 N1 Co1 114.87(19) . . ?
C1 N1 Co1 124.3(2) . . ?
C1 N1 C5 118.3(3) . . ?
C9 N3 Co1 104.63(18) . . ?
C11 N3 Co1 129.1(2) . . ?
C11 N3 C9 121.1(3) . . ?
C24 N7 Co1 119.97(18) . . ?
C25 N7 Co1 119.12(19) . . ?
C25 N7 C24 120.9(2) . . ?
C23 N6 Co1 114.39(19) . . ?
C19 N6 Co1 127.4(2) . . ?
C19 N6 C23 117.7(3) . . ?
C27 N8 Co1 105.14(18) . . ?
C29 N8 Co1 130.37(19) . . ?
C29 N8 C27 120.6(2) . . ?
H6a C6 N2 109.96(16) . . ?
H6b C6 N2 109.96(15) . . ?
H6b C6 H6a 108.3 . . ?
C5 C6 N2 108.6(2) . . ?
C5 C6 H6a 109.96(16) . . ?
C5 C6 H6b 109.96(16) . . ?
C6 C5 N1 116.8(2) . . ?
C4 C5 N1 121.7(3) . . ?
C4 C5 C6 121.5(3) . . ?
H4 C4 C5 120.28(19) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3(2) . . ?
H3 C3 C4 120.6(2) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6(2) . . ?
H2 C2 C3 120.5(2) . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 120.5(2) . . ?
C2 C1 N1 122.7(3) . . ?
H1 C1 N1 118.63(19) . . ?
H1 C1 C2 118.6(2) . . ?
C9 C7 N2 120.9(2) . . ?
C8 C7 N2 120.5(3) . . ?
C8 C7 C9 118.6(3) . . ?
C7 C9 N3 116.7(2) . . ?
C10 C9 N3 121.3(3) . . ?
C10 C9 C7 121.9(3) . . ?
C9 C10 N5 177.4(4) . . ?
H11 C11 N3 118.34(17) . . ?
C12 C11 N3 123.3(3) . . ?
C12 C11 H11 118.34(17) . . ?
C17 C12 C11 122.0(3) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 C17 117.9(3) . . ?
H17 C17 C12 119.23(18) . . ?
C16 C17 C12 121.5(3) . . ?
C16 C17 H17 119.23(19) . . ?
H16 C16 C17 120.26(19) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3(2) . . ?
C18 C15 C16 120.0(3) . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 C18 120.1(3) . . ?
F6A C18 F4A 107.8(7) . . ?
F5A C18 F4A 104.0(7) . . ?
F5A C18 F6A 104.8(7) . . ?
C15 C18 F4A 113.9(5) . . ?
C15 C18 F6A 113.6(6) . . ?
C15 C18 F5A 111.8(6) . . ?
F5B C18 F4A 74.2(6) . . ?
F5B C18 F6A 127.2(7) . . ?
F5B C18 F5A 32.8(6) . . ?
F5B C18 C15 112.7(6) . . ?
F4B C18 F4A 38.2(5) . . ?
F4B C18 F6A 74.4(7) . . ?
F4B C18 F5A 131.0(7) . . ?
F4B C18 C15 112.9(5) . . ?
F4B C18 F5B 108.9(7) . . ?
F6B C18 F4A 128.7(6) . . ?
F6B C18 F6A 34.0(6) . . ?
F6B C18 F5A 73.6(7) . . ?
F6B C18 C15 114.0(5) . . ?
F6B C18 F5B 102.7(7) . . ?
F6B C18 F4B 104.9(7) . . ?
H14 C14 C15 119.9(2) . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 119.9(2) . . ?
C14 C13 C12 121.0(3) . . ?
H13 C13 C12 119.52(19) . . ?
H13 C13 C14 119.5(2) . . ?
C7 C8 N4 178.6(3) . . ?
H24a C24 N7 109.75(18) . . ?
H24b C24 N7 109.75(17) . . ?
H24b C24 H24a 108.2 . . ?
C23 C24 N7 109.6(2) . . ?
C23 C24 H24a 109.75(18) . . ?
C23 C24 H24b 109.75(18) . . ?
C24 C23 N6 117.0(3) . . ?
C22 C23 N6 122.1(3) . . ?
C22 C23 C24 120.9(3) . . ?
H19 C19 N6 118.38(18) . . ?
C20 C19 N6 123.2(3) . . ?
C20 C19 H19 118.4(2) . . ?
H20 C20 C19 120.8(2) . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 H20 120.8(2) . . ?
H21 C21 C20 120.2(2) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2(2) . . ?
C21 C22 C23 119.0(3) . . ?
H22 C22 C23 120.51(19) . . ?
H22 C22 C21 120.5(2) . . ?
C27 C25 N7 121.6(2) . . ?
C26 C25 N7 120.2(3) . . ?
C26 C25 C27 118.2(3) . . ?
C25 C27 N8 117.0(2) . . ?
C28 C27 N8 121.4(3) . . ?
C28 C27 C25 121.6(3) . . ?
H29 C29 N8 118.71(17) . . ?
C30 C29 N8 122.6(3) . . ?
C30 C29 H29 118.71(17) . . ?
C35 C30 C29 121.7(3) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 C35 118.8(3) . . ?
H35 C35 C30 119.59(17) . . ?
C34 C35 C30 120.8(3) . . ?
C34 C35 H35 119.59(19) . . ?
H34 C34 C35 120.20(19) . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2(2) . . ?
C32 C33 C34 120.2(3) . . ?
C36 C33 C34 120.3(4) . . ?
C36 C33 C32 119.5(3) . . ?
H32 C32 C33 119.81(19) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8(2) . . ?
C32 C31 C30 120.1(3) . . ?
H31 C31 C30 119.94(19) . . ?
H31 C31 C32 119.9(2) . . ?
F1b C36 C33 111.0(6) . . ?
F3b C36 C33 117.4(6) . . ?
F3b C36 F1b 108.6(9) . . ?
F2b C36 C33 109.8(5) . . ?
F2b C36 F1b 101.7(7) . . ?
F2b C36 F3b 107.2(7) . . ?
F2A C36 C33 113.8(5) . . ?
F2A C36 F1b 127.7(7) . . ?
F2A C36 F3b 72.5(6) . . ?
F2A C36 F2b 37.9(5) . . ?
F1A C36 C33 115.5(8) . . ?
F1A C36 F1b 24.1(8) . . ?
F1A C36 F3b 120.4(9) . . ?
F1A C36 F2b 78.0(6) . . ?
F1A C36 F2A 108.6(8) . . ?
F3A C36 C33 111.3(5) . . ?
F3A C36 F1b 86.2(7) . . ?
F3A C36 F3b 29.2(7) . . ?
F3A C36 F2b 131.8(6) . . ?
F3A C36 F2A 101.0(7) . . ?
F3A C36 F1A 105.3(8) . . ?
C27 C28 N9 177.5(4) . . ?
C25 C26 N10 177.5(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 N2 C6 C5 3.1(2) . . . . ?
Co1 N2 C7 C9 -10.9(2) . . . . ?
Co1 N2 C7 C8 169.7(2) . . . . ?
Co1 N1 C5 C6 18.4(2) . . . . ?
Co1 N1 C5 C4 -160.9(2) . . . . ?
Co1 N1 C1 C2 158.7(3) . . . . ?
Co1 N3 C9 C7 17.97(19) . . . . ?
Co1 N3 C9 C10 -161.2(2) . . . . ?
Co1 N3 C11 C12 -37.3(3) . . . . ?
Co1 N7 C24 C23 -9.7(2) . . . . ?
Co1 N7 C25 C27 -4.2(3) . . . . ?
Co1 N7 C25 C26 177.2(2) . . . . ?
Co1 N6 C23 C24 9.0(2) . . . . ?
Co1 N6 C23 C22 -171.3(2) . . . . ?
Co1 N6 C19 C20 170.2(3) . . . . ?
Co1 N8 C27 C25 10.8(2) . . . . ?
Co1 N8 C27 C28 -168.1(2) . . . . ?
Co1 N8 C29 C30 -28.5(3) . . . . ?
F4A C18 C15 C16 150.6(6) . . . . ?
F4A C18 C15 C14 -30.4(7) . . . . ?
F6A C18 C15 C16 26.5(8) . . . . ?
F6A C18 C15 C14 -154.4(6) . . . . ?
F5A C18 C15 C16 -91.9(7) . . . . ?
F5A C18 C15 C14 87.2(7) . . . . ?
N2 C6 C5 N1 -14.1(3) . . . . ?
N2 C6 C5 C4 165.2(3) . . . . ?
N2 C7 C9 N3 -7.6(3) . . . . ?
N2 C7 C9 C10 171.6(3) . . . . ?
N1 C5 C4 C3 0.2(4) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N3 C9 C7 C8 171.8(3) . . . . ?
N3 C11 C12 C17 -32.4(4) . . . . ?
N3 C11 C12 C13 150.3(3) . . . . ?
N7 C24 C23 N6 -0.4(3) . . . . ?
N7 C24 C23 C22 179.9(3) . . . . ?
N7 C25 C27 N8 -6.1(4) . . . . ?
N7 C25 C27 C28 172.7(3) . . . . ?
N6 C23 C22 C21 -0.2(4) . . . . ?
N6 C19 C20 C21 0.3(4) . . . . ?
N8 C27 C25 C26 172.5(3) . . . . ?
N8 C29 C30 C35 -30.6(4) . . . . ?
N8 C29 C30 C31 149.7(3) . . . . ?
C6 C5 C4 C3 -179.1(3) . . . . ?
C5 C4 C3 C2 -1.9(4) . . . . ?
C4 C3 C2 C1 1.5(4) . . . . ?
C11 C12 C17 C16 -180.0(3) . . . . ?
C11 C12 C13 C14 -179.7(3) . . . . ?
C12 C17 C16 C15 0.4(4) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C17 C16 C15 C18 -179.4(4) . . . . ?
C17 C16 C15 C14 1.6(5) . . . . ?
C16 C15 C18 F5B -127.4(7) . . . . ?
C16 C15 C18 F4B 108.8(7) . . . . ?
C16 C15 C18 F6B -10.7(6) . . . . ?
C16 C15 C14 C13 -1.3(4) . . . . ?
C24 C23 C22 C21 179.5(4) . . . . ?
C23 C22 C21 C20 -1.3(4) . . . . ?
C19 C20 C21 C22 1.2(4) . . . . ?
C29 C30 C35 C34 177.7(3) . . . . ?
C29 C30 C31 C32 -177.0(3) . . . . ?
C30 C35 C34 C33 0.0(4) . . . . ?
C30 C31 C32 C33 -1.3(4) . . . . ?
C35 C34 C33 C32 2.0(4) . . . . ?
C35 C34 C33 C36 -178.2(4) . . . . ?
C34 C33 C32 C31 -1.4(4) . . . . ?
C34 C33 C36 F1b 118.9(7) . . . . ?
C34 C33 C36 F3b -6.8(7) . . . . ?
C34 C33 C36 F2b -129.5(6) . . . . ?
C34 C33 C36 F2A -88.7(6) . . . . ?
C34 C33 C36 F1A 144.7(7) . . . . ?
C34 C33 C36 F3A 24.6(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
F4A F6A 0.004000 -0.005462 -0.044378 -0.014263
F4A F5A 0.004000 0.053971 0.059583 0.001317
F4A C18 0.004000 0.018352 -0.005747 -0.003603
F6A F5A 0.004000 0.076551 -0.045599 -0.021000
F6A C18 0.004000 0.006928 0.019598 -0.000076
F5A C18 0.004000 0.015128 0.011218 0.001711
C15 C18 0.004000 0.003365 0.000824 -0.002303
C15 F5B 0.004000 -0.002004 0.012140 -0.001101
C15 F4B 0.004000 0.010431 -0.000141 -0.009925
C15 F6B 0.004000 0.003706 -0.005144 -0.002574
C18 F5B 0.004000 0.008396 0.028038 -0.005625
C18 F4B 0.004000 0.018647 -0.003916 -0.000413
C18 F6B 0.004000 0.014067 -0.001915 -0.003247
C33 C36 0.004000 0.001897 -0.005904 -0.003181
C33 F2A 0.004000 -0.003655 0.016962 -0.002669
C33 F1A 0.004000 0.016803 -0.009202 -0.008237
C33 F3A 0.004000 -0.017802 -0.014759 0.000898
C36 F1b 0.004000 -0.022535 0.010037 -0.001764
C36 F3b 0.004000 0.004562 -0.017690 0.002483
C36 F2b 0.004000 -0.011224 0.009466 -0.004714
C36 F2A 0.004000 -0.008285 0.005716 0.006879
C36 F1A 0.004000 0.015684 0.017065 0.002429
C36 F3A 0.004000 -0.014348 -0.013340 0.014187
F5B F4B 0.004000 0.016844 -0.099131 0.006324
F5B F6B 0.004000 0.047304 0.014087 -0.015331
F4B F6B 0.004000 0.005916 -0.072873 0.024416
F1b F3b 0.004000 -0.055632 -0.004629 -0.000961
F1b F2b 0.004000 -0.049964 -0.047540 -0.018460
F3b F2b 0.004000 0.043676 0.051233 0.007459
F2A F1A 0.004000 0.020465 0.074032 -0.012095
F2A F3A 0.004000 0.030694 -0.057900 0.014336
F1A F3A 0.004000 -0.047081 -0.022331 -0.004482

