# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mx6161a
_database_code_depnum_ccdc_archive 'CCDC 1835457'
_audit_update_record             
;
2018-04-08 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C30 H34 Cl2 Co N3'
_chemical_formula_sum            'C30 H34 Cl2 Co N3'
_chemical_formula_weight         566.46
_chemical_absolute_configuration unk
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'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           ' F 2 -2d'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/4,y+1/4,z+1/4
4 x+1/4,-y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 -x+1/4,y+3/4,z+3/4
8 x+1/4,-y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 -x+3/4,y+1/4,z+3/4
12 x+3/4,-y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 -x+3/4,y+3/4,z+1/4
16 x+3/4,-y+3/4,z+1/4

_symmetry_Int_Tables_number      43
_cell_length_a                   13.273(3)
_cell_length_b                   46.113(9)
_cell_length_c                   9.1517(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5601.4(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4269
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.4403
_cell_measurement_theta_min      2.7393
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.3433
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2373.8308
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17831
_diffrn_reflns_theta_full        27.4131
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.74
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              59
_reflns_limit_k_min              -59
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                3033
_reflns_number_total             3189
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.4353
_refine_diff_density_min         -0.4583
_refine_diff_density_rms         0.0798
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_d_res_high            0.7719
_refine_ls_d_res_low             7.4358
_refine_ls_goodness_of_fit_ref   1.0495
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.0205
_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)+(0.0679P)²+19.7523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1442
_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. Restrained distances
 C5-C6 = C4-C5 = C4-C3 = C3-C2 = C14-C2 = C6-C14
 1.53 with sigma of 0.01
 C8-C9 = C10-C9 = C10-C11 = C12-C11 = C12-C13 = C1-C13 = C8-C1
 1.53 with sigma of 0.01
 C7-C8 = C7-C6
 1.38 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C13 \\sim C12 \\sim C11 \\sim C10 \\sim C8 \\sim C1 \\sim C9 \\sim C2 \\sim C3
\\sim C4 \\sim C5 \\sim C6 \\sim C14: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.01
4. Others
 Fixed Sof: C13(0.5) C12(0.5) H12a(0.5) H12b(0.5) C11(0.5) H11a(0.5) H11b(0.5)
 C10(0.5) H10a(0.5) H10b(0.5) C8(0.5) C1(0.5) C9(0.5) H9a(0.5) H9b(0.5) C2(0.5)
 C3(0.5) H3a(0.5) H3b(0.5) C4(0.5) H4a(0.5) H4b(0.5) C5(0.5) H5a(0.5) H5b(0.5)
 C6(0.5) C14(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C11(H11a,H11b), C10(H10a,H10b), C9(H9a,H9b), C3(H3a,H3b),
 C4(H4a,H4b), C5(H5a,H5b)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7b), C7(H7a), C19(H19), C18(H18), C17(H17)
5.c Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co1 Co 0.5 0.5 0.34275(8) 0.04060(19) Uani 1.000000 2 S T P .
Cl1 Cl 0.37586(11) 0.51923(3) 0.20397(14) 0.0710(4) Uani 1.000000 1 . . . .
N2 N 0.5752(3) 0.54223(7) 0.4060(3) 0.0433(7) Uani 1.000000 1 . . . .
N1 N 0.5 0.5 0.5669(4) 0.0459(11) Uani 1.000000 2 S T P .
C7 C 0.5 0.5 0.8624(7) 0.075(2) Uani 1.000000 2 DS T P .
H7b H 0.5 0.5 0.9662(7) 0.090(3) Uiso 1.000000 2 RS T P 2
H7a H 0.5 0.5 0.9662(7) 0.090(3) Uiso 1.000000 2 RS T P 1
C15 C 0.6071(4) 0.56537(9) 0.3095(4) 0.0506(10) Uani 1.000000 1 . . . .
C20 C 0.5399(5) 0.58738(10) 0.2770(5) 0.0635(13) Uani 1.000000 1 . . . .
C19 C 0.5697(6) 0.60962(11) 0.1842(6) 0.0799(17) Uani 1.000000 1 . . . .
H19 H 0.5258(6) 0.62549(11) 0.1663(6) 0.096(2) Uiso 1.000000 1 R . . .
C18 C 0.6618(7) 0.60870(14) 0.1188(6) 0.096(2) Uani 1.000000 1 . . . .
H18 H 0.6790(7) 0.62313(14) 0.0491(6) 0.115(3) Uiso 1.000000 1 R . . .
C17 C 0.7321(5) 0.58670(17) 0.1527(6) 0.088(2) Uani 1.000000 1 . . . .
H17 H 0.7973(5) 0.58694(17) 0.1101(6) 0.105(3) Uiso 1.000000 1 R . . .
C16 C 0.7048(4) 0.56457(13) 0.2495(5) 0.0666(13) Uani 1.000000 1 . . . .
C22 C 0.7793(4) 0.54126(18) 0.2899(8) 0.093(2) Uani 1.000000 1 . . . .
H22a H 0.818(3) 0.5474(6) 0.376(4) 0.140(3) Uiso 1.000000 1 GR . . .
H22b H 0.7431(5) 0.5233(4) 0.312(6) 0.140(3) Uiso 1.000000 1 GR . . .
H22c H 0.826(3) 0.5380(9) 0.208(2) 0.140(3) Uiso 1.000000 1 GR . . .
C21 C 0.4383(5) 0.58916(12) 0.3492(7) 0.0816(17) Uani 1.000000 1 . . . .
H21a H 0.4054(16) 0.5702(3) 0.345(5) 0.122(2) Uiso 1.000000 1 GR . . .
H21b H 0.4466(6) 0.5950(10) 0.4515(17) 0.122(2) Uiso 1.000000 1 GR . . .
H21c H 0.3966(14) 0.6035(8) 0.298(3) 0.122(2) Uiso 1.000000 1 GR . . .
C13 C 0.6016(7) 0.54346(18) 0.5427(9) 0.031(2) Uani 0.500000 1 D U . 2
C12 C 0.6659(8) 0.5663(2) 0.6164(10) 0.049(3) Uani 0.500000 1 D U . 2
H12a H 0.7195(8) 0.5563(2) 0.6722(10) 0.059(3) Uiso 0.500000 1 R . . 2
H12b H 0.6993(8) 0.5779(2) 0.5393(10) 0.059(3) Uiso 0.500000 1 R . . 2
C11 C 0.6124(10) 0.5869(3) 0.7186(12) 0.086(3) Uani 0.500000 1 D U . 2
H11a H 0.6642(10) 0.5988(3) 0.7681(12) 0.103(4) Uiso 0.500000 1 R . . 2
H11b H 0.5712(10) 0.6003(3) 0.6583(12) 0.103(4) Uiso 0.500000 1 R . . 2
C10 C 0.5445(9) 0.5742(2) 0.8353(12) 0.084(3) Uani 0.500000 1 D U . 2
H10a H 0.5409(9) 0.5879(2) 0.9185(12) 0.100(3) Uiso 0.500000 1 R . . 2
H10b H 0.4756(9) 0.5721(2) 0.7949(12) 0.100(3) Uiso 0.500000 1 R . . 2
C8 C 0.5590(7) 0.52006(18) 0.7890(7) 0.045(3) Uani 0.500000 1 D U . 2
C1 C 0.5327(8) 0.5233(3) 0.6325(9) 0.047(3) Uani 0.500000 1 D U . 2
C9 C 0.5791(9) 0.54503(18) 0.8910(10) 0.058(2) Uani 0.500000 1 D U . 2
H9a H 0.6524(9) 0.54600(18) 0.9102(10) 0.069(3) Uiso 0.500000 1 R . . 2
H9b H 0.5451(9) 0.54109(18) 0.9853(10) 0.069(3) Uiso 0.500000 1 R . . 2
C2 C 0.5764(10) 0.5466(2) 0.5418(12) 0.053(3) Uani 0.500000 1 D U . 1
C3 C 0.6413(11) 0.5705(3) 0.6084(11) 0.071(4) Uani 0.500000 1 D U . 1
H3a H 0.7131(11) 0.5649(3) 0.6017(11) 0.085(4) Uiso 0.500000 1 R . . 1
H3b H 0.6320(11) 0.5886(3) 0.5518(11) 0.085(4) Uiso 0.500000 1 R . . 1
C4 C 0.6147(9) 0.5760(2) 0.7660(9) 0.064(2) Uani 0.500000 1 D U . 1
H4a H 0.6635(9) 0.5899(2) 0.8082(9) 0.077(3) Uiso 0.500000 1 R . . 1
H4b H 0.5469(9) 0.5850(2) 0.7712(9) 0.077(3) Uiso 0.500000 1 R . . 1
C5 C 0.6154(8) 0.54837(18) 0.8560(10) 0.061(2) Uani 0.500000 1 D U . 1
H5a H 0.6842(8) 0.54008(18) 0.8551(10) 0.073(3) Uiso 0.500000 1 R . . 1
H5b H 0.5983(8) 0.55316(18) 0.9585(10) 0.073(3) Uiso 0.500000 1 R . . 1
C6 C 0.5388(9) 0.52486(16) 0.7979(8) 0.049(3) Uani 0.500000 1 D U . 1
C14 C 0.5578(9) 0.5205(2) 0.6390(8) 0.035(2) Uani 0.500000 1 D U . 1


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 Cl1 2.2615(12) . ?
Co1 Cl1 2.2615(12) 2_665 ?
Co1 N2 2.263(3) . ?
Co1 N2 2.263(3) 2_665 ?
Co1 N1 2.052(4) . ?
N2 C15 1.448(5) . ?
N2 C13 1.300(9) . ?
N2 C2 1.259(11) . ?
N1 C1 1.304(11) . ?
N1 C1 1.304(11) 2_665 ?
N1 C14 1.384(11) . ?
N1 C14 1.384(11) 2_665 ?
C7 C8 1.385(4) . ?
C7 C8 1.385(4) 2_665 ?
C7 C6 1.388(4) . ?
C7 C6 1.388(4) 2_665 ?
C15 C20 1.384(7) . ?
C15 C16 1.408(7) . ?
C20 C19 1.389(7) . ?
C20 C21 1.505(8) . ?
C19 C18 1.361(10) . ?
C18 C17 1.413(11) . ?
C17 C16 1.399(8) . ?
C16 C22 1.507(10) . ?
C13 C12 1.515(8) . ?
C13 C1 1.542(8) . ?
C12 C11 1.511(8) . ?
C11 C10 1.516(9) . ?
C10 C9 1.510(8) . ?
C8 C1 1.482(8) . ?
C8 C9 1.506(8) . ?
C2 C3 1.525(8) . ?
C2 C14 1.519(8) . ?
C3 C4 1.507(8) . ?
C4 C5 1.518(8) . ?
C5 C6 1.578(8) . ?
C6 C14 1.490(7) . ?

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
Cl1 Co1 Cl1 111.67(8) 2_665 . ?
N2 Co1 Cl1 99.20(9) 2_665 . ?
N2 Co1 Cl1 97.32(9) . . ?
N2 Co1 Cl1 99.20(9) . 2_665 ?
N2 Co1 Cl1 97.32(9) 2_665 2_665 ?
N2 Co1 N2 150.36(16) 2_665 . ?
N1 Co1 Cl1 124.17(4) . . ?
N1 Co1 Cl1 124.17(4) . 2_665 ?
N1 Co1 N2 75.18(8) . . ?
N1 Co1 N2 75.18(8) . 2_665 ?
C15 N2 Co1 127.4(2) . . ?
C1 N1 C1 125.2(8) 2_665 . ?
C14 N1 C14 123.1(7) 2_665 . ?
C8 C7 C8 122.0(8) 2_665 . ?
C6 C7 C6 129.7(8) 2_665 . ?
C20 C15 N2 118.9(4) . . ?
C16 C15 N2 119.2(4) . . ?
C16 C15 C20 121.9(4) . . ?
C19 C20 C15 119.3(5) . . ?
C21 C20 C15 121.5(4) . . ?
C21 C20 C19 118.9(5) . . ?
C18 C19 C20 120.1(6) . . ?
C17 C18 C19 121.3(5) . . ?
C16 C17 C18 119.4(6) . . ?
C17 C16 C15 117.8(6) . . ?
C22 C16 C15 121.8(5) . . ?
C22 C16 C17 120.4(6) . . ?
C1 C13 C12 121.1(8) . . ?
C11 C12 C13 116.6(9) . . ?
C10 C11 C12 118.1(10) . . ?
C9 C10 C11 113.7(10) . . ?
C9 C8 C1 124.3(8) . . ?
C8 C1 C13 115.9(8) . . ?
C8 C9 C10 114.7(8) . . ?
C14 C2 C3 115.5(10) . . ?
C4 C3 C2 111.9(10) . . ?
C5 C4 C3 112.1(9) . . ?
C6 C5 C4 113.0(7) . . ?
C14 C6 C5 108.3(7) . . ?
C6 C14 C2 119.4(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C7 C8 1 1.3800 0.0050 -0.0052
C7 C6 1 1.3800 0.0050 -0.0084
C12 C13 1 1.5300 0.0100 0.0152
C12 C11 1 1.5300 0.0100 0.0187
C10 C11 1 1.5300 0.0100 0.0136
C10 C9 1 1.5300 0.0100 0.0201
C8 C1 1 1.5300 0.0100 0.0483
C8 C9 1 1.5300 0.0100 0.0239
C1 C13 1 1.5300 0.0100 -0.0123
C3 C2 1 1.5300 0.0100 0.0049
C4 C3 1 1.5300 0.0100 0.0231
C4 C5 1 1.5300 0.0100 0.0116
C5 C6 1 1.5300 0.0100 -0.0482
C6 C14 1 1.5300 0.0100 0.0402
C14 C2 1 1.5300 0.0100 0.0107

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C13 0.0050
C12 0.0050
C11 0.0050
C10 0.0050
C8 0.0050
C1 0.0050
C9 0.0050
C2 0.0050
C3 0.0050
C4 0.0050
C5 0.0050
C6 0.0050
C14 0.0050

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C13 C12 0.0200
C13 C1 0.0200
C12 C11 0.0200
C11 C10 0.0200
C10 C9 0.0200
C8 C1 0.0200
C8 C9 0.0200
C2 C3 0.0200
C2 C14 0.0200
C3 C4 0.0200
C4 C5 0.0200
C5 C6 0.0200
C6 C14 0.0200

####################################################################### 
# 
# 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_mx6928_pl
_database_code_depnum_ccdc_archive 'CCDC 1835462'
_audit_update_record             
;
2018-04-08 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H37 Cl2 Co N3'
_chemical_formula_sum            'C32 H37 Cl2 Co N3'
_chemical_formula_weight         593.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   24.045(5)
_cell_length_b                   8.9623(18)
_cell_length_c                   13.812(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.99(3)
_cell_angle_gamma                90
_cell_volume                     2974.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.15
_cell_measurement_reflns_used    4517
_cell_measurement_theta_min      1.4752
_cell_measurement_theta_max      27.4812
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.51554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16643
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.197
_diffrn_reflns_theta_max         25.197
_diffrn_reflns_theta_min         1.695
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2500
_reflns_number_total             2666
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2666
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.184
_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)+(0.0960P)²+10.5622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2133
_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. Restrained distances
 C8-C9 = C5-C4 = C9-C10 = C11-C10 = C3-C4 = C3-C2 = C11-C2
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C11 \\sim C10 \\sim C9 \\sim C8 \\sim C5 \\sim C3 \\sim C4: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C11) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C11(0.5) H11A(0.5) H11B(0.5) C10(0.5) H10A(0.5) H10B(0.5) C9(0.5)
 H9A(0.5) H9B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B), C9(H9A,H9B), C8(H8A,H8B), C5(H5A,H5B), C3(H3A,
 H3B), C4(H4A,H4B)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C7(H7)
5.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.000000 0.65826(9) 0.250000 0.0449(4) Uani 1 2 d S T P . .
C12 C 0.1184(2) 0.6900(6) 0.1272(4) 0.0535(13) Uani 1 1 d . . . . .
N2 N 0.07752(17) 0.5940(4) 0.1704(3) 0.0451(9) Uani 1 1 d . . . . .
Cl1 Cl 0.04469(7) 0.79170(17) 0.36706(11) 0.0652(5) Uani 1 1 d . . . . .
C13 C 0.1081(3) 0.7404(7) 0.0328(4) 0.0649(16) Uani 1 1 d . . . . .
N1 N 0.000000 0.4306(6) 0.250000 0.0445(13) Uani 1 2 d S T P . .
C14 C 0.1469(3) 0.8381(7) -0.0084(5) 0.0723(18) Uani 1 1 d . . . . .
H14 H 0.140487 0.873975 -0.072494 0.087 Uiso 1 1 calc R . . . .
C15 C 0.1949(3) 0.8823(7) 0.0449(6) 0.081(2) Uani 1 1 d . . . . .
C16 C 0.2042(3) 0.8274(7) 0.1407(7) 0.079(2) Uani 1 1 d . . . . .
H16 H 0.236798 0.856172 0.176820 0.094 Uiso 1 1 calc R . . . .
C17 C 0.1663(2) 0.7325(6) 0.1817(5) 0.0597(14) Uani 1 1 d . . . . .
C19 C 0.0596(4) 0.6826(11) -0.0293(6) 0.097(3) Uani 1 1 d . . . . .
H19A H 0.073344 0.614069 -0.078270 0.146 Uiso 1 1 calc GR . . . .
H19B H 0.040414 0.766515 -0.061358 0.146 Uiso 1 1 calc GR . . . .
H19C H 0.033536 0.629632 0.011660 0.146 Uiso 1 1 calc GR . . . .
C20 C 0.2355(4) 0.9842(9) -0.0038(7) 0.108(3) Uani 1 1 d . . . . .
H20A H 0.262830 0.924018 -0.037573 0.161 Uiso 1 1 calc GR . . . .
H20B H 0.254791 1.046353 0.045175 0.161 Uiso 1 1 calc GR . . . .
H20C H 0.215345 1.048240 -0.050554 0.161 Uiso 1 1 calc GR . . . .
C18 C 0.1776(3) 0.6730(9) 0.2831(6) 0.085(2) Uani 1 1 d . . . . .
H18A H 0.148500 0.707559 0.325597 0.127 Uiso 1 1 calc GR . . . .
H18B H 0.213892 0.709377 0.307647 0.127 Uiso 1 1 calc GR . . . .
H18C H 0.177901 0.563716 0.281586 0.127 Uiso 1 1 calc GR . . . .
C2 C 0.0823(2) 0.4537(5) 0.1575(4) 0.0503(12) Uani 1 1 d D . . . .
C6 C 0.0433(2) 0.2018(5) 0.2064(4) 0.0526(13) Uani 1 1 d . . . . .
C1 C 0.0409(2) 0.3576(5) 0.2064(4) 0.0442(11) Uani 1 1 d . . . . .
C7 C 0.000000 0.1256(8) 0.250000 0.059(2) Uani 1 2 d S T P . .
H7 H -0.000001 0.019612 0.249998 0.070 Uiso 1 2 calc RS T P . .
C11 C 0.1181(5) 0.3875(17) 0.0776(8) 0.055(3) Uani 0.5 1 d D U . A 2
H11A H 0.094869 0.322060 0.035028 0.066 Uiso 0.5 1 calc R . . A 2
H11B H 0.132855 0.469078 0.037571 0.066 Uiso 0.5 1 calc R . . A 2
C10 C 0.1667(6) 0.2972(15) 0.1226(10) 0.075(3) Uani 0.5 1 d D U . A 2
H10A H 0.184775 0.240101 0.071033 0.090 Uiso 0.5 1 calc R . . A 2
H10B H 0.194579 0.366516 0.151714 0.090 Uiso 0.5 1 calc R . . A 2
C9 C 0.1475(6) 0.1890(16) 0.2004(10) 0.067(3) Uani 0.5 1 d D U . A 2
H9A H 0.139354 0.242002 0.261227 0.080 Uiso 0.5 1 calc R . . A 2
H9B H 0.175597 0.110543 0.214297 0.080 Uiso 0.5 1 calc R . . A 2
C8 C 0.0935(8) 0.123(3) 0.1516(14) 0.060(4) Uani 0.5 1 d D U . A 2
H8A H 0.092301 0.012950 0.160128 0.071 Uiso 0.5 1 calc R . . A 2
H8B H 0.091500 0.145676 0.081469 0.071 Uiso 0.5 1 calc R . . A 2
C5 C 0.0905(8) 0.115(3) 0.1778(14) 0.059(4) Uani 0.5 1 d D U . A 1
H5A H 0.080020 0.057003 0.118997 0.071 Uiso 0.5 1 calc R . . A 1
H5B H 0.100766 0.043517 0.230041 0.071 Uiso 0.5 1 calc R . . A 1
C3 C 0.1304(6) 0.3687(14) 0.1128(10) 0.056(3) Uani 0.5 1 d D U . A 1
H3A H 0.164683 0.429159 0.120667 0.068 Uiso 0.5 1 calc R . . A 1
H3B H 0.122173 0.356973 0.042452 0.068 Uiso 0.5 1 calc R . . A 1
C4 C 0.1413(6) 0.2142(13) 0.1570(12) 0.064(3) Uani 0.5 1 d D U . A 1
H4A H 0.162831 0.228174 0.218672 0.077 Uiso 0.5 1 calc R . . A 1
H4B H 0.165272 0.158431 0.112803 0.077 Uiso 0.5 1 calc R . . 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 N2 2.271(4) 2 ?
Co1 N2 2.271(4) . ?
Co1 Cl1 2.2535(15) . ?
Co1 Cl1 2.2536(15) 2 ?
Co1 N1 2.040(5) . ?
C12 N2 1.450(6) . ?
C12 C13 1.394(9) . ?
C12 C17 1.405(8) . ?
N2 C2 1.276(6) . ?
C13 C14 1.414(9) . ?
C13 C19 1.515(10) . ?
N1 C1 1.342(5) . ?
N1 C1 1.342(5) 2 ?
C14 H14 0.9500 . ?
C14 C15 1.403(11) . ?
C15 C16 1.422(12) . ?
C15 C20 1.513(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(9) . ?
C17 C18 1.515(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C2 C1 1.495(7) . ?
C2 C11 1.541(8) . ?
C2 C3 1.531(8) . ?
C6 C1 1.397(6) . ?
C6 C7 1.399(6) . ?
C6 C8 1.61(2) . ?
C6 C5 1.44(3) . ?
C7 H7 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.533(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.531(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.559(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.545(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.532(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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 N2 150.6(2) . 2 ?
Cl1 Co1 N2 99.57(12) . 2 ?
Cl1 Co1 N2 99.57(12) 2 . ?
Cl1 Co1 N2 95.91(11) 2 2 ?
Cl1 Co1 N2 95.92(11) . . ?
Cl1 Co1 Cl1 115.89(9) . 2 ?
N1 Co1 N2 75.30(10) . 2 ?
N1 Co1 N2 75.30(10) . . ?
N1 Co1 Cl1 122.05(5) . . ?
N1 Co1 Cl1 122.05(5) . 2 ?
C13 C12 N2 118.4(5) . . ?
C13 C12 C17 121.9(5) . . ?
C17 C12 N2 119.7(5) . . ?
C12 N2 Co1 128.9(3) . . ?
C2 N2 Co1 113.4(3) . . ?
C2 N2 C12 117.5(4) . . ?
C12 C13 C14 118.6(6) . . ?
C12 C13 C19 121.8(6) . . ?
C14 C13 C19 119.4(6) . . ?
C1 N1 Co1 119.2(3) . . ?
C1 N1 Co1 119.2(3) 2 . ?
C1 N1 C1 121.6(5) 2 . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.4(6) . . ?
C14 C15 C20 118.0(8) . . ?
C16 C15 C20 122.6(8) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C18 121.2(5) . . ?
C16 C17 C12 119.2(6) . . ?
C16 C17 C18 119.6(6) . . ?
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 . . ?
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 . . ?
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 . . ?
N2 C2 C1 116.0(4) . . ?
N2 C2 C11 122.4(7) . . ?
N2 C2 C3 128.3(7) . . ?
C1 C2 C11 119.9(7) . . ?
C1 C2 C3 114.8(6) . . ?
C1 C6 C7 117.2(5) . . ?
C1 C6 C8 118.1(9) . . ?
C1 C6 C5 124.9(8) . . ?
C7 C6 C8 124.6(8) . . ?
C7 C6 C5 117.3(8) . . ?
N1 C1 C2 115.6(4) . . ?
N1 C1 C6 121.2(4) . . ?
C6 C1 C2 123.2(4) . . ?
C6 C7 C6 121.6(6) 2 . ?
C6 C7 H7 119.2 2 . ?
C6 C7 H7 119.2 . . ?
C2 C11 H11A 109.6 . . ?
C2 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 C2 110.5(9) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C9 C10 C11 112.0(12) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C10 C9 H9A 111.4 . . ?
C10 C9 H9B 111.4 . . ?
C10 C9 C8 101.8(13) . . ?
H9A C9 H9B 109.3 . . ?
C8 C9 H9A 111.4 . . ?
C8 C9 H9B 111.4 . . ?
C6 C8 H8A 110.8 . . ?
C6 C8 H8B 110.8 . . ?
C9 C8 C6 104.7(13) . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C6 C5 C4 112.0(16) . . ?
H5A C5 H5B 107.9 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.2(9) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C5 C4 H4A 107.8 . . ?
C5 C4 H4B 107.8 . . ?
C3 C4 C5 117.9(15) . . ?
C3 C4 H4A 107.8 . . ?
C3 C4 H4B 107.8 . . ?
H4A C4 H4B 107.2 . . ?

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 C2 C1 -7.1(6) . . . . ?
Co1 N2 C2 C11 158.2(7) . . . . ?
Co1 N2 C2 C3 -175.9(8) . . . . ?
Co1 N1 C1 C2 -2.4(5) . . . . ?
Co1 N1 C1 C6 178.5(4) . . . . ?
C12 N2 C2 C1 177.5(5) . . . . ?
C12 N2 C2 C11 -17.2(9) . . . . ?
C12 N2 C2 C3 8.8(11) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
N2 C12 C13 C14 177.9(5) . . . . ?
N2 C12 C13 C19 -7.8(9) . . . . ?
N2 C12 C17 C16 -178.2(5) . . . . ?
N2 C12 C17 C18 3.4(8) . . . . ?
N2 C2 C1 N1 6.6(7) . . . . ?
N2 C2 C1 C6 -174.3(5) . . . . ?
N2 C2 C11 C10 116.1(11) . . . . ?
N2 C2 C3 C4 146.4(11) . . . . ?
C13 C12 N2 Co1 -85.7(6) . . . . ?
C13 C12 N2 C2 88.8(7) . . . . ?
C13 C12 C17 C16 0.2(9) . . . . ?
C13 C12 C17 C18 -178.2(6) . . . . ?
C13 C14 C15 C16 0.3(10) . . . . ?
C13 C14 C15 C20 178.7(6) . . . . ?
C14 C15 C16 C17 -0.6(10) . . . . ?
C15 C16 C17 C12 0.4(9) . . . . ?
C15 C16 C17 C18 178.8(6) . . . . ?
C17 C12 N2 Co1 92.7(6) . . . . ?
C17 C12 N2 C2 -92.7(6) . . . . ?
C17 C12 C13 C14 -0.5(9) . . . . ?
C17 C12 C13 C19 173.7(7) . . . . ?
C19 C13 C14 C15 -174.1(7) . . . . ?
C20 C15 C16 C17 -178.9(6) . . . . ?
C2 C11 C10 C9 48.2(16) . . . . ?
C2 C3 C4 C5 43(2) . . . . ?
C6 C5 C4 C3 -34(2) . . . . ?
C1 N1 C1 C2 177.6(5) 2 . . . ?
C1 N1 C1 C6 -1.5(4) 2 . . . ?
C1 C2 C11 C10 -79.2(12) . . . . ?
C1 C2 C3 C4 -22.5(15) . . . . ?
C1 C6 C7 C6 -1.3(4) . . . 2 ?
C1 C6 C8 C9 56.8(15) . . . . ?
C1 C6 C5 C4 6.1(19) . . . . ?
C7 C6 C1 N1 2.8(7) . . . . ?
C7 C6 C1 C2 -176.2(4) . . . . ?
C7 C6 C8 C9 -126.8(11) . . . . ?
C7 C6 C5 C4 -164.5(11) . . . . ?
C11 C2 C1 N1 -159.1(7) . . . . ?
C11 C2 C1 C6 20.0(9) . . . . ?
C11 C10 C9 C8 43.3(17) . . . . ?
C10 C9 C8 C6 -105.2(13) . . . . ?
C8 C6 C1 N1 179.5(8) . . . . ?
C8 C6 C1 C2 0.4(10) . . . . ?
C8 C6 C7 C6 -177.8(10) . . . 2 ?
C5 C6 C1 N1 -167.9(11) . . . . ?
C5 C6 C1 C2 13.1(13) . . . . ?
C5 C6 C7 C6 170.0(10) . . . 2 ?
C3 C2 C1 N1 176.9(8) . . . . ?
C3 C2 C1 C6 -4.0(10) . . . . ?

_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_mx6164
_database_code_depnum_ccdc_archive 'CCDC 1835458'
_audit_update_record             
;
2018-04-08 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_audit_creation_date             2017-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_chemical_formula_moiety         'C38 H49 Cl2 Co N3'
_chemical_formula_sum            'C38 H49 Cl2 Co N3'
_chemical_formula_weight         677.67
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'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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                   10.061(2)
_cell_length_b                   24.985(5)
_cell_length_c                   14.220(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.30(3)
_cell_angle_gamma                90
_cell_volume                     3559.3(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11252
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4783
_cell_measurement_theta_min      1.4382
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.2646
_exptl_crystal_description       needle
_exptl_crystal_F_000             1438.9960
_exptl_crystal_size_max          0.891
_exptl_crystal_size_mid          0.431
_exptl_crystal_size_min          0.091
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38806
_diffrn_reflns_theta_full        27.4777
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.65
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -13
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -9
_reflns_number_gt                7783
_reflns_number_total             8134
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.4614
_refine_diff_density_min         -0.3776
_refine_diff_density_rms         0.0648
_refine_ls_d_res_high            0.7702
_refine_ls_d_res_low             12.3186
_refine_ls_goodness_of_fit_ref   1.0396
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    97
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.0272
_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)+(0.0361P)²+3.5869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1080
_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. Restrained distances
 C9-C8 = C8-C5A = C9-C10 = C5A-C4A = C11-C10 = C4A-C3A = C12-C11 = C3A-C13 =
 C13-C12 = C6-C5 = C9A-C6 = C9A-C10A = C5-C4 = C11A-C10A = C12A-C11A = C4-C3 =
 C3-C2 = C2-C12A
 1.53 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C3 \\sim C5 \\sim C4 \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C12 \\sim
C10 \\sim C11 \\sim C5A \\sim C4A \\sim C3A \\sim C9: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
Cl1 \\sim Cl1A \\sim Cl2 \\sim Cl2A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C9A) \\sim
Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl2A) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl1A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(C10A)=Sof(H10c)=Sof(H10d)=Sof(C11A)=
 Sof(H11c)=Sof(H11d)=Sof(C12A)=Sof(H12c)=Sof(H12d)=Sof(C5A)=Sof(H5Aa)=Sof(H5Ab)=
 Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=Sof(C3A)=Sof(H3Aa)=Sof(H3Ab)=Sof(Cl1A)=Sof(Cl2A)=
 1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C3)=Sof(H3a)=Sof(H3b)=Sof(C5)=Sof(H5a)=Sof(H5b)=
 Sof(C12)=Sof(H12a)=Sof(H12b)=Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(C10)=Sof(H10a)=
 Sof(H10b)=Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(C9)=Sof(H9a)=Sof(H9b)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C37(H37), C33(H33), C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C5(H5a,H5b), C12(H12a,H12b), C4(H4a,H4b), C10(H10a,H10b),
 C11(H11a,H11b), C9(H9a,H9b), C9A(H9Aa,H9Ab), C10A(H10c,H10d), C11A(H11c,H11d),
 C12A(H12c,H12d), C5A(H5Aa,H5Ab), C4A(H4Aa,H4Ab), C3A(H3Aa,H3Ab)
5.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C30(H30), C18(H18), C19(H19), C29(H29), C17(H17), C7(H7)
5.d Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C22(H22a,H22b,H22c), C38(H38a,H38b,H38c), C39(H39a,H39b,
 H39c), C25(H25a,H25b,H25c), C23(H23a,H23b,H23c), C36(H36a,H36b,H36c), C34(H34a,
 H34b,H34c)
;
_atom_sites_solution_primary     direct
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 0.22081(2) 0.187258(10) 0.267074(18) 0.02504(8) Uani 1.000000 . . .
Cl1 Cl 0.1532(2) 0.19108(13) 0.4171(2) 0.0358(4) Uani 0.718(5) . U 1
Cl2 Cl 0.4413(2) 0.18315(6) 0.25844(16) 0.0382(4) Uani 0.718(5) . U 1
N2 N 0.18247(16) 0.26961(6) 0.21590(11) 0.0270(3) Uani 1.000000 . . .
C1 C -0.03505(19) 0.23444(8) 0.20122(13) 0.0283(4) Uani 1.000000 . . .
N3 N 0.17149(16) 0.10328(6) 0.23202(11) 0.0291(3) Uani 1.000000 . . .
C27 C 0.28228(19) 0.30970(7) 0.20219(14) 0.0285(4) Uani 1.000000 . . .
C2 C 0.0583(2) 0.28025(7) 0.19869(13) 0.0298(4) Uani 1.000000 D . .
C14 C -0.04220(19) 0.14139(8) 0.20926(13) 0.0287(4) Uani 1.000000 . . .
C6 C -0.1737(2) 0.23848(8) 0.18808(14) 0.0338(4) Uani 1.000000 D . .
C13 C 0.0465(2) 0.09362(8) 0.21512(14) 0.0319(4) Uani 1.000000 D . .
C15 C 0.2691(2) 0.06114(8) 0.23065(16) 0.0353(5) Uani 1.000000 . . .
C32 C 0.3480(2) 0.33550(8) 0.28031(15) 0.0335(4) Uani 1.000000 . . .
C31 C 0.4486(2) 0.37194(9) 0.26384(17) 0.0418(5) Uani 1.000000 . . .
H31 H 0.4928(2) 0.39090(9) 0.31554(17) 0.0502(6) Uiso 1.000000 R . .
C30 C 0.4847(2) 0.38093(9) 0.17426(18) 0.0439(5) Uani 1.000000 . . .
H30 H 0.5546(2) 0.40537(9) 0.16484(18) 0.0527(6) Uiso 1.000000 R . .
C21 C 0.2908(3) 0.08354(11) 0.05745(18) 0.0500(6) Uani 1.000000 . . .
H21 H 0.2370(3) 0.11516(11) 0.07457(18) 0.0599(7) Uiso 1.000000 R . .
C20 C 0.3278(2) 0.05197(9) 0.14666(18) 0.0425(5) Uani 1.000000 . . .
C3 C -0.0007(4) 0.33531(14) 0.1775(4) 0.0360(10) Uani 0.718(5) D U 1
H3a H 0.0594(4) 0.36312(14) 0.2072(4) 0.0432(12) Uiso 0.718(5) R . 1
H3b H -0.0103(4) 0.34150(14) 0.1085(4) 0.0432(12) Uiso 0.718(5) R . 1
C5 C -0.2319(4) 0.29482(11) 0.1764(3) 0.0346(8) Uani 0.718(5) D U 1
H5a H -0.2557(4) 0.30173(11) 0.1084(3) 0.0416(10) Uiso 0.718(5) R . 1
H5b H -0.3151(4) 0.29653(11) 0.2085(3) 0.0416(10) Uiso 0.718(5) R . 1
C16 C 0.3078(2) 0.03316(9) 0.31392(18) 0.0445(5) Uani 1.000000 . . .
C12 C -0.0138(4) 0.03989(12) 0.1868(3) 0.0377(9) Uani 0.718(5) D U 1
H12a H -0.0650(4) 0.04333(12) 0.1242(3) 0.0452(11) Uiso 0.718(5) R . 1
H12b H 0.0591(4) 0.01385(12) 0.1806(3) 0.0452(11) Uiso 0.718(5) R . 1
C37 C 0.2483(3) 0.29000(11) 0.02470(16) 0.0478(6) Uani 1.000000 . . .
H37 H 0.1580(3) 0.27861(11) 0.04104(16) 0.0573(7) Uiso 1.000000 R . .
C26 C 0.3628(4) 0.07581(13) 0.4708(2) 0.0731(9) Uani 1.000000 . . .
H26a H 0.4401(11) 0.0522(4) 0.4836(15) 0.1096(14) Uiso 1.000000 GR . .
H26b H 0.3902(18) 0.1083(6) 0.4390(8) 0.1096(14) Uiso 1.000000 GR . .
H26c H 0.3273(9) 0.0855(9) 0.5304(7) 0.1096(14) Uiso 1.000000 GR . .
C4 C -0.1374(3) 0.33890(13) 0.2162(3) 0.0381(8) Uani 0.718(5) D U 1
H4a H -0.1258(3) 0.33600(13) 0.2859(3) 0.0457(10) Uiso 0.718(5) R . 1
H4b H -0.1776(3) 0.37425(13) 0.1999(3) 0.0457(10) Uiso 0.718(5) R . 1
C18 C 0.4617(3) -0.01728(12) 0.2269(3) 0.0688(9) Uani 1.000000 . . .
H18 H 0.5269(3) -0.04472(12) 0.2254(3) 0.0826(11) Uiso 1.000000 R . .
C19 C 0.4245(3) 0.01166(11) 0.1470(2) 0.0582(7) Uani 1.000000 . . .
H19 H 0.4652(3) 0.00426(11) 0.0907(2) 0.0698(9) Uiso 1.000000 R . .
C22 C 0.2042(4) 0.05030(16) -0.0144(2) 0.0802(10) Uani 1.000000 . . .
H22a H 0.2507(12) 0.0170(5) -0.0272(15) 0.1203(15) Uiso 1.000000 GR . .
H22b H 0.1193(12) 0.0419(9) 0.0109(8) 0.1203(15) Uiso 1.000000 GR . .
H22c H 0.187(2) 0.0707(5) -0.0732(7) 0.1203(15) Uiso 1.000000 GR . .
C38 C 0.2290(4) 0.32493(17) -0.0621(2) 0.0841(11) Uani 1.000000 . . .
H38a H 0.3160(5) 0.3327(10) -0.0849(12) 0.1262(17) Uiso 1.000000 GR . .
H38b H 0.173(2) 0.3063(5) -0.1115(7) 0.1262(17) Uiso 1.000000 GR . .
H38c H 0.186(3) 0.3585(5) -0.0462(5) 0.1262(17) Uiso 1.000000 GR . .
C10 C -0.2122(4) 0.05656(13) 0.2869(3) 0.0490(9) Uani 0.718(5) D U 1
H10a H -0.2857(4) 0.03553(13) 0.3105(3) 0.0588(11) Uiso 0.718(5) R . 1
H10b H -0.1729(4) 0.07910(13) 0.3396(3) 0.0588(11) Uiso 0.718(5) R . 1
C39 C 0.3249(4) 0.24032(14) 0.0038(2) 0.0788(10) Uani 1.000000 . . .
H39a H 0.2765(14) 0.2208(6) -0.0484(13) 0.1182(15) Uiso 1.000000 GR . .
H39b H 0.4134(11) 0.25036(15) -0.0138(18) 0.1182(15) Uiso 1.000000 GR . .
H39c H 0.335(2) 0.2175(5) 0.0601(7) 0.1182(15) Uiso 1.000000 GR . .
C11 C -0.1059(4) 0.01822(14) 0.2574(3) 0.0492(9) Uani 0.718(5) D U 1
H11a H -0.1512(4) -0.01405(14) 0.2297(3) 0.0590(11) Uiso 0.718(5) R . 1
H11b H -0.0501(4) 0.00677(14) 0.3148(3) 0.0590(11) Uiso 0.718(5) R . 1
N1 N 0.02612(16) 0.18715(6) 0.21214(11) 0.0269(3) Uani 1.000000 . . .
C29 C 0.4202(2) 0.35467(10) 0.09831(17) 0.0426(5) Uani 1.000000 . . .
H29 H 0.4465(2) 0.36106(10) 0.03684(17) 0.0512(6) Uiso 1.000000 R . .
C25 C 0.2051(4) -0.00217(14) 0.4578(2) 0.0835(11) Uani 1.000000 . . .
H25a H 0.142(2) -0.0220(6) 0.4146(7) 0.1253(17) Uiso 1.000000 GR . .
H25b H 0.2809(6) -0.0253(6) 0.4785(18) 0.1253(17) Uiso 1.000000 GR . .
H25c H 0.161(2) 0.00940(15) 0.5129(12) 0.1253(17) Uiso 1.000000 GR . .
C9 C -0.2695(4) 0.09276(15) 0.2068(4) 0.0416(11) Uani 0.718(5) D U 1
H9a H -0.2761(4) 0.07254(15) 0.1467(4) 0.0499(13) Uiso 0.718(5) R . 1
H9b H -0.3605(4) 0.10428(15) 0.2190(4) 0.0499(13) Uiso 0.718(5) R . 1
C23 C 0.4144(3) 0.10457(13) 0.0137(2) 0.0669(8) Uani 1.000000 . . .
H23a H 0.4674(12) 0.1268(8) 0.0600(6) 0.1004(12) Uiso 1.000000 GR . .
H23b H 0.4684(12) 0.07431(13) -0.0045(15) 0.1004(12) Uiso 1.000000 GR . .
H23c H 0.3863(3) 0.1261(8) -0.0422(10) 0.1004(12) Uiso 1.000000 GR . .
C17 C 0.4050(3) -0.00675(10) 0.3093(2) 0.0616(8) Uani 1.000000 . . .
H17 H 0.4322(3) -0.02698(10) 0.3643(2) 0.0739(10) Uiso 1.000000 R . .
C8 C -0.18236(19) 0.14140(8) 0.19816(14) 0.0340(4) Uani 1.000000 D . .
C28 C 0.3166(2) 0.31882(9) 0.10988(15) 0.0349(4) Uani 1.000000 . . .
C33 C 0.3128(2) 0.32452(10) 0.38019(16) 0.0429(5) Uani 1.000000 . . .
H33 H 0.2425(2) 0.29612(10) 0.37706(16) 0.0514(6) Uiso 1.000000 R . .
C36 C 0.4324(3) 0.30445(14) 0.4428(2) 0.0658(8) Uani 1.000000 . . .
H36a H 0.4713(14) 0.2735(6) 0.4130(8) 0.0987(13) Uiso 1.000000 GR . .
H36b H 0.4992(10) 0.3330(3) 0.4518(13) 0.0987(13) Uiso 1.000000 GR . .
H36c H 0.4041(5) 0.2938(9) 0.5042(6) 0.0987(13) Uiso 1.000000 GR . .
C34 C 0.2561(4) 0.37480(16) 0.4235(2) 0.0861(12) Uani 1.000000 . . .
H34a H 0.3256(9) 0.4023(4) 0.4315(19) 0.1291(18) Uiso 1.000000 GR . .
H34b H 0.1807(19) 0.3883(7) 0.3815(10) 0.1291(18) Uiso 1.000000 GR . .
H34c H 0.226(3) 0.3659(3) 0.4851(10) 0.1291(18) Uiso 1.000000 GR . .
C7 C -0.2448(2) 0.19103(10) 0.18697(15) 0.0379(5) Uani 1.000000 . . .
H7 H -0.3395(2) 0.19237(10) 0.17827(15) 0.0455(6) Uiso 1.000000 R . .
C24 C 0.2551(3) 0.04690(11) 0.40720(18) 0.0526(6) Uani 1.000000 . . .
H24 H 0.1782(3) 0.07200(11) 0.39415(18) 0.0631(8) Uiso 1.000000 R . .
C9A C -0.2707(8) 0.2851(3) 0.1856(7) 0.043(3) Uani 0.282(5) D U 2
H9Aa H -0.2819(8) 0.3017(3) 0.1222(7) 0.052(3) Uiso 0.282(5) R . 2
H9Ab H -0.3591(8) 0.2735(3) 0.2035(7) 0.052(3) Uiso 0.282(5) R . 2
C10A C -0.2035(8) 0.3238(3) 0.2587(6) 0.047(2) Uani 0.282(5) D U 2
H10c H -0.2723(8) 0.3475(3) 0.2817(6) 0.057(3) Uiso 0.282(5) R . 2
H10d H -0.1631(8) 0.3029(3) 0.3133(6) 0.057(3) Uiso 0.282(5) R . 2
C11A C -0.0956(9) 0.3581(4) 0.2199(7) 0.048(3) Uani 0.282(5) D U 2
H11c H -0.1390(9) 0.3892(4) 0.1866(7) 0.058(3) Uiso 0.282(5) R . 2
H11d H -0.0363(9) 0.3721(4) 0.2738(7) 0.058(3) Uiso 0.282(5) R . 2
C12A C -0.0098(11) 0.3293(3) 0.1523(6) 0.033(3) Uani 0.282(5) D U 2
H12c H 0.0589(11) 0.3543(3) 0.1325(6) 0.040(3) Uiso 0.282(5) R . 2
H12d H -0.0666(11) 0.3182(3) 0.0951(6) 0.040(3) Uiso 0.282(5) R . 2
C5A C -0.2422(11) 0.0849(3) 0.1996(11) 0.052(4) Uani 0.282(5) D U 2
H5Aa H -0.3291(11) 0.0875(3) 0.2267(11) 0.063(5) Uiso 0.282(5) R . 2
H5Ab H -0.2608(11) 0.0729(3) 0.1334(11) 0.063(5) Uiso 0.282(5) R . 2
C4A C -0.1606(9) 0.0410(4) 0.2535(8) 0.057(3) Uani 0.282(5) D U 2
H4Aa H -0.1540(9) 0.0486(4) 0.3221(8) 0.068(3) Uiso 0.282(5) R . 2
H4Ab H -0.2053(9) 0.0059(4) 0.2425(8) 0.068(3) Uiso 0.282(5) R . 2
C3A C -0.0210(10) 0.0390(3) 0.2195(9) 0.046(3) Uani 0.282(5) D U 2
H3Aa H -0.0272(10) 0.0227(3) 0.1558(9) 0.055(4) Uiso 0.282(5) R . 2
H3Ab H 0.0359(10) 0.0155(3) 0.2624(9) 0.055(4) Uiso 0.282(5) R . 2
Cl1A Cl 0.1745(9) 0.1904(4) 0.4202(7) 0.074(2) Uani 0.282(5) . U 2
Cl2A Cl 0.4337(8) 0.1809(3) 0.2468(7) 0.096(3) Uani 0.282(5) . 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 Cl1 2.300(3) . ?
Co1 Cl2 2.235(2) . ?
Co1 N2 2.2045(16) . ?
Co1 N3 2.2025(17) . ?
Co1 N1 2.0408(17) . ?
Co1 Cl1A 2.270(10) . ?
Co1 Cl2A 2.193(8) . ?
N2 C27 1.444(2) . ?
N2 C2 1.279(2) . ?
C1 C2 1.483(3) . ?
C1 C6 1.393(3) . ?
C1 N1 1.335(2) . ?
N3 C13 1.281(3) . ?
N3 C15 1.441(2) . ?
C27 C32 1.397(3) . ?
C27 C28 1.406(3) . ?
C2 C3 1.517(3) . ?
C2 C12A 1.525(5) . ?
C14 C13 1.488(3) . ?
C14 N1 1.333(2) . ?
C14 C8 1.404(3) . ?
C6 C5 1.528(3) . ?
C6 C7 1.384(3) . ?
C6 C9A 1.518(5) . ?
C13 C12 1.512(3) . ?
C13 C3A 1.529(5) . ?
C15 C20 1.399(3) . ?
C15 C16 1.399(3) . ?
C32 C31 1.397(3) . ?
C32 C33 1.520(3) . ?
C31 C30 1.375(3) . ?
C30 C29 1.374(3) . ?
C21 C20 1.511(4) . ?
C21 C22 1.526(4) . ?
C21 C23 1.534(4) . ?
C20 C19 1.400(3) . ?
C3 C4 1.530(4) . ?
C5 C4 1.529(4) . ?
C16 C17 1.402(4) . ?
C16 C24 1.513(4) . ?
C12 C11 1.526(4) . ?
C37 C38 1.509(4) . ?
C37 C39 1.505(4) . ?
C37 C28 1.518(3) . ?
C26 C24 1.527(4) . ?
C18 C19 1.369(4) . ?
C18 C17 1.375(5) . ?
C10 C11 1.524(4) . ?
C10 C9 1.525(4) . ?
C29 C28 1.395(3) . ?
C25 C24 1.530(4) . ?
C9 C8 1.510(3) . ?
C8 C7 1.392(3) . ?
C8 C5A 1.537(5) . ?
C33 C36 1.515(4) . ?
C33 C34 1.532(4) . ?
C9A C10A 1.530(5) . ?
C10A C11A 1.527(5) . ?
C11A C12A 1.531(5) . ?
C5A C4A 1.532(5) . ?
C4A C3A 1.527(5) . ?

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
Cl2 Co1 Cl1 115.65(8) . . ?
N3 Co1 N2 141.76(6) . . ?
N1 Co1 N2 75.07(6) . . ?
N1 Co1 N3 73.97(6) . . ?
Cl2A Co1 Cl1A 114.7(3) . . ?
C27 N2 Co1 126.10(12) . . ?
C2 N2 Co1 113.29(13) . . ?
C2 N2 C27 120.61(16) . . ?
C6 C1 C2 124.69(18) . . ?
N1 C1 C2 113.56(16) . . ?
N1 C1 C6 121.64(18) . . ?
C13 N3 Co1 114.76(13) . . ?
C15 N3 Co1 124.02(12) . . ?
C15 N3 C13 121.19(17) . . ?
C32 C27 N2 119.78(17) . . ?
C28 C27 N2 118.18(18) . . ?
C28 C27 C32 121.89(19) . . ?
C1 C2 N2 116.40(16) . . ?
N1 C14 C13 112.42(16) . . ?
C8 C14 C13 126.67(18) . . ?
C8 C14 N1 120.87(18) . . ?
C7 C6 C1 116.72(18) . . ?
C14 C13 N3 115.63(17) . . ?
C20 C15 N3 118.23(19) . . ?
C16 C15 N3 119.4(2) . . ?
C16 C15 C20 122.3(2) . . ?
C31 C32 C27 117.7(2) . . ?
C33 C32 C27 121.72(19) . . ?
C33 C32 C31 120.6(2) . . ?
C30 C31 C32 121.3(2) . . ?
C29 C30 C31 120.3(2) . . ?
C22 C21 C20 111.1(2) . . ?
C23 C21 C20 111.9(2) . . ?
C23 C21 C22 110.4(3) . . ?
C21 C20 C15 122.7(2) . . ?
C19 C20 C15 117.6(2) . . ?
C19 C20 C21 119.7(2) . . ?
C17 C16 C15 117.1(3) . . ?
C24 C16 C15 122.4(2) . . ?
C24 C16 C17 120.4(2) . . ?
C39 C37 C38 110.2(3) . . ?
C28 C37 C38 113.1(2) . . ?
C28 C37 C39 110.2(2) . . ?
C5 C4 C3 111.9(3) . . ?
C17 C18 C19 120.2(2) . . ?
C18 C19 C20 121.3(3) . . ?
C9 C10 C11 113.1(3) . . ?
C10 C11 C12 116.3(3) . . ?
C1 N1 Co1 117.34(13) . . ?
C14 N1 Co1 119.15(13) . . ?
C14 N1 C1 121.66(17) . . ?
C28 C29 C30 121.2(2) . . ?
C18 C17 C16 121.5(3) . . ?
C7 C8 C14 116.78(18) . . ?
C37 C28 C27 122.39(19) . . ?
C29 C28 C27 117.7(2) . . ?
C29 C28 C37 119.90(19) . . ?
C36 C33 C32 111.6(2) . . ?
C34 C33 C32 110.8(2) . . ?
C34 C33 C36 109.9(2) . . ?
C8 C7 C6 122.29(18) . . ?
C26 C24 C16 109.8(3) . . ?
C25 C24 C16 112.8(2) . . ?
C25 C24 C26 110.3(2) . . ?
C11A C10A C9A 113.2(8) . . ?
C12A C11A C10A 115.1(9) . . ?
C3A C4A C5A 109.3(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C2 C12A 1 1.5300 0.0050 0.0050
C6 C5 1 1.5300 0.0050 0.0021
C13 C12 1 1.5300 0.0050 0.0177
C3 C2 1 1.5300 0.0050 0.0127
C5 C4 1 1.5300 0.0050 0.0013
C12 C11 1 1.5300 0.0050 0.0036
C4 C3 1 1.5300 0.0050 -0.0003
C11 C10 1 1.5300 0.0050 0.0061
C9 C10 1 1.5300 0.0050 0.0048
C9 C8 1 1.5300 0.0050 0.0199
C8 C5A 1 1.5300 0.0050 -0.0066
C9A C6 1 1.5300 0.0050 0.0117
C9A C10A 1 1.5300 0.0050 -0.0002
C11A C10A 1 1.5300 0.0050 0.0032
C12A C11A 1 1.5300 0.0050 -0.0007
C5A C4A 1 1.5300 0.0050 -0.0020
C4A C3A 1 1.5300 0.0050 0.0030
C3A C13 1 1.5300 0.0050 0.0012

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
Cl1 0.0100
Cl2 0.0100
C3 0.0050
C5 0.0050
C12 0.0050
C4 0.0050
C10 0.0050
C11 0.0050
C9 0.0050
C9A 0.0050
C10A 0.0050
C11A 0.0050
C12A 0.0050
C5A 0.0050
C4A 0.0050
C3A 0.0050
Cl1A 0.0100
Cl2A 0.0100

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C3 C4 0.0200
C5 C4 0.0200
C12 C11 0.0200
C10 C11 0.0200
C10 C9 0.0200
C9A C10A 0.0200
C10A C11A 0.0200
C11A C12A 0.0200
C5A C4A 0.0200
C4A C3A 0.0200

