# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1973714'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University 
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H62 Br4 Co4 N4'
_chemical_formula_sum            'C56 H62 Br4 Co4 N4'
_chemical_formula_weight         1346.46
_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'
Br Br -0.2901 2.4595 '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'

_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'

_cell_length_a                   11.0834(4)
_cell_length_b                   13.2980(4)
_cell_length_c                   18.3364(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5840(10)
_cell_angle_gamma                90.00
_cell_volume                     2693.90(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.58
_exptl_absorpt_coefficient_mu    4.217
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0583 before and 0.0426 after correction.
The Ratio of minimum to maximum transmission is 0.8551.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29328
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.58
_diffrn_ambient_temperature      232.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4058
_reflns_number_total             4754
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0482P)²+5.7326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C24(H24A,H24B), C23(H23A,H23B), C16(H16A,H16B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C3(H3), C5(H5), C7(H7), C21(H21), C20(H20), C19(H19),
 C11(H11), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,
 H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br2 Br 0.96801(6) 0.61819(4) 0.45184(3) 0.06721(19) Uani 1 d . . .
Co1 Co 0.82862(5) 0.54699(4) 0.78000(3) 0.03585(15) Uani 1 d . . .
Br1 Br 1.27673(6) 0.61364(6) 0.57447(4) 0.0919(2) Uani 1 d . . .
Co2 Co 1.07432(6) 0.56137(5) 0.56739(3) 0.04816(18) Uani 1 d . . .
N1 N 1.0040(3) 0.5976(2) 0.66131(17) 0.0375(7) Uani 1 d . . .
C17 C 0.9149(3) 0.5316(3) 0.6885(2) 0.0364(8) Uani 1 d . . .
C2 C 1.0080(3) 0.7088(3) 0.7688(2) 0.0352(8) Uani 1 d . . .
C6 C 0.8838(3) 0.7083(3) 0.8714(2) 0.0367(8) Uani 1 d . . .
C1 C 0.9148(3) 0.6625(3) 0.80516(19) 0.0337(8) Uani 1 d . . .
C4 C 1.0379(4) 0.8347(3) 0.8650(2) 0.0461(10) Uani 1 d . . .
H4 H 1.0806 0.8904 0.8854 0.055 Uiso 1 calc . . R
C8 C 1.0439(3) 0.6741(3) 0.6999(2) 0.0380(8) Uani 1 d . . .
H8 H 1.1048 0.7119 0.6799 0.046 Uiso 1 calc . . R
N2 N 0.7516(3) 0.5756(3) 0.86685(18) 0.0431(8) Uani 1 d . . .
C22 C 0.7899(4) 0.5472(3) 0.6664(2) 0.0448(9) Uani 1 d . . .
C3 C 1.0683(3) 0.7945(3) 0.8000(2) 0.0410(9) Uani 1 d . . .
H3 H 1.1305 0.8245 0.7756 0.049 Uiso 1 calc . . R
C18 C 0.9557(4) 0.4523(3) 0.7375(2) 0.0424(9) Uani 1 d . . .
C5 C 0.9440(4) 0.7929(3) 0.9005(2) 0.0433(9) Uani 1 d . . .
H5 H 0.9210 0.8216 0.9442 0.052 Uiso 1 calc . . R
C7 C 0.7884(4) 0.6556(3) 0.9030(2) 0.0439(9) Uani 1 d . . .
H7 H 0.7552 0.6768 0.9461 0.053 Uiso 1 calc . . R
C24 C 1.0887(4) 0.4396(4) 0.7591(3) 0.0577(12) Uani 1 d . . .
H24A H 1.1285 0.4179 0.7159 0.069 Uiso 1 calc . . R
H24B H 1.1223 0.5054 0.7738 0.069 Uiso 1 calc . . R
C9 C 0.6597(4) 0.5112(3) 0.8939(2) 0.0483(10) Uani 1 d . . .
C21 C 0.7061(4) 0.4830(4) 0.6963(2) 0.0519(11) Uani 1 d . . .
H21 H 0.6230 0.4917 0.6833 0.062 Uiso 1 calc . . R
C20 C 0.7442(4) 0.4069(3) 0.7449(3) 0.0543(11) Uani 1 d . . .
H20 H 0.6862 0.3658 0.7648 0.065 Uiso 1 calc . . R
C19 C 0.8669(5) 0.3905(3) 0.7645(2) 0.0508(11) Uani 1 d . . .
H19 H 0.8904 0.3372 0.7963 0.061 Uiso 1 calc . . R
C23 C 0.7514(4) 0.6300(4) 0.6135(3) 0.0616(13) Uani 1 d . . .
H23A H 0.7665 0.6946 0.6383 0.074 Uiso 1 calc . . R
H23B H 0.8028 0.6273 0.5725 0.074 Uiso 1 calc . . R
C10 C 0.6970(5) 0.4299(4) 0.9390(3) 0.0601(13) Uani 1 d . . .
C14 C 0.5388(4) 0.5288(4) 0.8713(3) 0.0597(12) Uani 1 d . . .
C11 C 0.6078(6) 0.3657(4) 0.9603(3) 0.0730(16) Uani 1 d . . .
H11 H 0.6298 0.3107 0.9908 0.088 Uiso 1 calc . . R
C12 C 0.4878(6) 0.3807(4) 0.9377(3) 0.0790(19) Uani 1 d . . .
H12 H 0.4289 0.3356 0.9522 0.095 Uiso 1 calc . . R
C13 C 0.4541(5) 0.4611(5) 0.8942(3) 0.0738(16) Uani 1 d . . .
H13 H 0.3717 0.4708 0.8794 0.089 Uiso 1 calc . . R
C16 C 0.5030(5) 0.6190(5) 0.8247(4) 0.0848(18) Uani 1 d . . .
H16A H 0.5209 0.6795 0.8541 0.102 Uiso 1 calc . . R
H16B H 0.5547 0.6207 0.7838 0.102 Uiso 1 calc . . R
C15 C 0.8271(6) 0.4121(5) 0.9641(3) 0.0783(16) Uani 1 d . . .
H15A H 0.8440 0.3401 0.9599 0.094 Uiso 1 calc . . R
H15B H 0.8776 0.4477 0.9310 0.094 Uiso 1 calc . . R
C0AA C 1.1199(6) 0.3667(5) 0.8196(4) 0.0850(17) Uiso 1 d . . .
H0AA H 1.0864 0.3012 0.8062 0.128 Uiso 1 calc . . GR
H0AB H 1.0864 0.3899 0.8638 0.128 Uiso 1 calc . . GR
H0AC H 1.2072 0.3615 0.8280 0.128 Uiso 1 calc . . GR
C1AA C 0.8629(8) 0.4437(6) 1.0388(5) 0.118(3) Uiso 1 d . . .
H1AA H 0.8461 0.5148 1.0439 0.177 Uiso 1 calc . . GR
H1AB H 0.9488 0.4317 1.0495 0.177 Uiso 1 calc . . GR
H1AC H 0.8177 0.4056 1.0725 0.177 Uiso 1 calc . . GR
C2AA C 0.6249(8) 0.6277(7) 0.5840(5) 0.127(3) Uiso 1 d . . .
H2AA H 0.6120 0.6783 0.5461 0.190 Uiso 1 calc . . GR
H2AB H 0.5728 0.6413 0.6228 0.190 Uiso 1 calc . . GR
H2AC H 0.6062 0.5618 0.5634 0.190 Uiso 1 calc . . GR
C3AA C 0.3777(11) 0.6248(9) 0.7948(7) 0.172(5) Uiso 1 d . . .
H3AA H 0.3594 0.5677 0.7629 0.259 Uiso 1 calc . . GR
H3AB H 0.3653 0.6866 0.7671 0.259 Uiso 1 calc . . GR
H3AC H 0.3248 0.6240 0.8344 0.259 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Co2 2.4534(8) 3_766 ?
Br2 Co2 2.4595(8) . ?
Co1 C17 2.007(4) . ?
Co1 C1 1.848(4) . ?
Co1 N2 1.905(3) . ?
Co1 C22 2.094(4) . ?
Co1 C18 2.086(4) . ?
Co1 C21 2.142(4) . ?
Co1 C20 2.160(4) . ?
Co1 C19 2.148(4) . ?
Br1 Co2 2.3422(9) . ?
Co2 Br2 2.4534(8) 3_766 ?
Co2 N1 2.005(3) . ?
N1 C17 1.440(5) . ?
N1 C8 1.296(5) . ?
C17 C22 1.428(6) . ?
C17 C18 1.433(6) . ?
C2 C1 1.414(5) . ?
C2 C8 1.432(5) . ?
C2 C3 1.418(5) . ?
C6 C1 1.426(5) . ?
C6 C5 1.392(5) . ?
C6 C7 1.429(5) . ?
C4 C3 1.373(6) . ?
C4 C5 1.387(6) . ?
N2 C7 1.302(5) . ?
N2 C9 1.449(5) . ?
C22 C21 1.405(6) . ?
C22 C23 1.506(6) . ?
C18 C24 1.505(6) . ?
C18 C19 1.403(6) . ?
C24 C0AA 1.493(8) . ?
C9 C10 1.403(7) . ?
C9 C14 1.390(7) . ?
C21 C20 1.391(7) . ?
C20 C19 1.396(7) . ?
C23 C2AA 1.462(10) . ?
C10 C11 1.386(7) . ?
C10 C15 1.496(8) . ?
C14 C13 1.389(7) . ?
C14 C16 1.508(8) . ?
C11 C12 1.376(9) . ?
C12 C13 1.368(9) . ?
C16 C3AA 1.454(12) . ?
C15 C1AA 1.457(10) . ?

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
Co2 Br2 Co2 84.13(3) 3_766 . ?
C17 Co1 C22 40.68(16) . . ?
C17 Co1 C18 40.95(16) . . ?
C17 Co1 C21 71.22(16) . . ?
C17 Co1 C20 83.51(16) . . ?
C17 Co1 C19 71.22(16) . . ?
C1 Co1 C17 91.26(15) . . ?
C1 Co1 N2 83.25(15) . . ?
C1 Co1 C22 107.94(16) . . ?
C1 Co1 C18 104.13(16) . . ?
C1 Co1 C21 142.59(17) . . ?
C1 Co1 C20 174.00(17) . . ?
C1 Co1 C19 137.32(18) . . ?
N2 Co1 C17 174.17(15) . . ?
N2 Co1 C22 139.66(16) . . ?
N2 Co1 C18 142.59(16) . . ?
N2 Co1 C21 112.18(16) . . ?
N2 Co1 C20 102.07(16) . . ?
N2 Co1 C19 114.25(16) . . ?
C22 Co1 C21 38.73(16) . . ?
C22 Co1 C20 69.82(17) . . ?
C22 Co1 C19 84.06(17) . . ?
C18 Co1 C22 73.70(17) . . ?
C18 Co1 C21 84.30(18) . . ?
C18 Co1 C20 69.96(17) . . ?
C18 Co1 C19 38.67(16) . . ?
C21 Co1 C20 37.73(18) . . ?
C21 Co1 C19 68.96(19) . . ?
C19 Co1 C20 37.83(19) . . ?
Br2 Co2 Br2 95.87(3) 3_766 . ?
Br1 Co2 Br2 117.91(4) . 3_766 ?
Br1 Co2 Br2 110.33(3) . . ?
N1 Co2 Br2 118.29(10) . . ?
N1 Co2 Br2 105.93(9) . 3_766 ?
N1 Co2 Br1 108.50(10) . . ?
C17 N1 Co2 118.4(2) . . ?
C8 N1 Co2 121.2(3) . . ?
C8 N1 C17 120.2(3) . . ?
N1 C17 Co1 127.8(3) . . ?
C22 C17 Co1 72.9(2) . . ?
C22 C17 N1 119.3(3) . . ?
C22 C17 C18 122.4(4) . . ?
C18 C17 Co1 72.5(2) . . ?
C18 C17 N1 118.4(3) . . ?
C1 C2 C8 122.7(3) . . ?
C1 C2 C3 119.9(3) . . ?
C3 C2 C8 117.4(3) . . ?
C1 C6 C7 111.9(3) . . ?
C5 C6 C1 122.1(3) . . ?
C5 C6 C7 126.0(3) . . ?
C2 C1 Co1 128.8(3) . . ?
C2 C1 C6 116.8(3) . . ?
C6 C1 Co1 114.4(3) . . ?
C3 C4 C5 119.8(4) . . ?
N1 C8 C2 128.9(3) . . ?
C7 N2 Co1 116.5(3) . . ?
C7 N2 C9 120.6(3) . . ?
C9 N2 Co1 122.9(3) . . ?
C17 C22 Co1 66.4(2) . . ?
C17 C22 C23 120.6(4) . . ?
C21 C22 Co1 72.5(2) . . ?
C21 C22 C17 117.2(4) . . ?
C21 C22 C23 122.2(4) . . ?
C23 C22 Co1 131.8(3) . . ?
C4 C3 C2 121.5(4) . . ?
C17 C18 Co1 66.5(2) . . ?
C17 C18 C24 120.0(4) . . ?
C24 C18 Co1 130.2(3) . . ?
C19 C18 Co1 73.0(2) . . ?
C19 C18 C17 117.2(4) . . ?
C19 C18 C24 122.7(4) . . ?
C4 C5 C6 119.9(4) . . ?
N2 C7 C6 113.9(3) . . ?
C0AA C24 C18 115.6(4) . . ?
C10 C9 N2 118.3(4) . . ?
C14 C9 N2 119.1(4) . . ?
C14 C9 C10 122.5(4) . . ?
C22 C21 Co1 68.8(2) . . ?
C20 C21 Co1 71.8(3) . . ?
C20 C21 C22 121.1(4) . . ?
C21 C20 Co1 70.4(2) . . ?
C21 C20 C19 121.2(4) . . ?
C19 C20 Co1 70.6(2) . . ?
C18 C19 Co1 68.3(2) . . ?
C20 C19 Co1 71.5(3) . . ?
C20 C19 C18 120.9(4) . . ?
C2AA C23 C22 115.9(5) . . ?
C9 C10 C15 122.3(4) . . ?
C11 C10 C9 117.2(5) . . ?
C11 C10 C15 120.4(5) . . ?
C9 C14 C16 120.4(4) . . ?
C13 C14 C9 117.4(5) . . ?
C13 C14 C16 122.2(5) . . ?
C12 C11 C10 121.3(6) . . ?
C13 C12 C11 120.1(5) . . ?
C12 C13 C14 121.5(6) . . ?
C3AA C16 C14 117.1(7) . . ?
C1AA C15 C10 115.3(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_4d
_database_code_depnum_ccdc_archive 'CCDC 1973717'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University 
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H87 Co N4 P'
_chemical_formula_sum            'C67 H87 Co N4 P'
_chemical_formula_weight         1038.30
_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'
P P 0.1023 0.0942 '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                   11.4966(12)
_cell_length_b                   13.3441(13)
_cell_length_c                   22.168(2)
_cell_angle_alpha                76.217(2)
_cell_angle_beta                 82.452(2)
_cell_angle_gamma                76.299(2)
_cell_volume                     3198.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1332
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.1744
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16589
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.030
_diffrn_reflns_theta_min         1.608
_diffrn_ambient_temperature      184.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                5894
_reflns_number_total             12220
_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 v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    ?
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         12220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.004
_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)+(0.0945P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C41(H41), C44(H44), C47(H47), C50(H50), C53(H53), C56(H56), C59(H59), C62(H62)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C14(H14),
 C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C27(H27), C30(H30),
  C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5891(5) 0.6963(4) 0.7954(2) 0.0232(12) Uani 1 1 d . . . . .
C2 C 0.6805(5) 0.7501(5) 0.8015(2) 0.0340(15) Uani 1 1 d . . . . .
C3 C 0.7353(5) 0.7396(4) 0.8559(2) 0.0319(14) Uani 1 1 d . . . . .
H3 H 0.7945 0.7785 0.8559 0.038 Uiso 1 1 calc R . . . .
C4 C 0.7024(5) 0.6717(5) 0.9099(3) 0.0368(15) Uani 1 1 d . . . . .
H4 H 0.7395 0.6615 0.9474 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6131(5) 0.6193(4) 0.9070(3) 0.0351(15) Uani 1 1 d . . . . .
H5 H 0.5887 0.5735 0.9439 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5569(5) 0.6303(4) 0.8527(2) 0.0240(12) Uani 1 1 d . . . . .
C7 C 0.4632(5) 0.5693(5) 0.8602(3) 0.0355(15) Uani 1 1 d . . . . .
H7 H 0.4401 0.5546 0.8242 0.043 Uiso 1 1 calc R . . . .
C8 C 0.3262(5) 0.4713(5) 0.9142(2) 0.0348(15) Uani 1 1 d . . . . .
C9 C 0.2036(5) 0.5204(5) 0.9244(3) 0.0365(15) Uani 1 1 d . . . . .
C10 C 0.1191(6) 0.4591(6) 0.9276(3) 0.0465(17) Uani 1 1 d . . . . .
H10 H 0.0359 0.4902 0.9320 0.056 Uiso 1 1 calc R . . . .
C11 C 0.1541(7) 0.3550(6) 0.9246(3) 0.059(2) Uani 1 1 d . . . . .
H11 H 0.0949 0.3143 0.9284 0.071 Uiso 1 1 calc R . . . .
C12 C 0.2730(6) 0.3082(6) 0.9162(3) 0.0528(19) Uani 1 1 d . . . . .
H12 H 0.2957 0.2360 0.9135 0.063 Uiso 1 1 calc R . . . .
C13 C 0.3616(6) 0.3674(5) 0.9114(3) 0.0398(16) Uani 1 1 d . . . . .
C14 C 0.7164(5) 0.8215(5) 0.7460(3) 0.0356(15) Uani 1 1 d . . . . .
H14 H 0.7740 0.8615 0.7471 0.043 Uiso 1 1 calc R . . . .
C15 C 0.7125(5) 0.9067(5) 0.6418(3) 0.0337(15) Uani 1 1 d . . . . .
C16 C 0.6583(5) 1.0144(4) 0.6342(3) 0.0291(13) Uani 1 1 d . . . . .
C17 C 0.7038(5) 1.0844(4) 0.5839(3) 0.0369(15) Uani 1 1 d . . . . .
H17 H 0.6686 1.1577 0.5763 0.044 Uiso 1 1 calc R . . . .
C18 C 0.8017(5) 1.0452(5) 0.5445(3) 0.0417(17) Uani 1 1 d . . . . .
H18 H 0.8313 1.0922 0.5098 0.050 Uiso 1 1 calc R . . . .
C19 C 0.8541(5) 0.9412(5) 0.5558(3) 0.0326(14) Uani 1 1 d . . . . .
H19 H 0.9223 0.9171 0.5297 0.039 Uiso 1 1 calc R . . . .
C20 C 0.8114(5) 0.8683(4) 0.6043(2) 0.0278(13) Uani 1 1 d . . . . .
C21 C 0.4221(5) 0.6586(4) 0.7203(2) 0.0219(12) Uani 1 1 d . . . . .
C22 C 0.3008(5) 0.6961(5) 0.7434(2) 0.0320(14) Uani 1 1 d . . . . .
C23 C 0.2180(5) 0.6307(4) 0.7565(2) 0.0273(13) Uani 1 1 d . . . . .
H23 H 0.1389 0.6565 0.7729 0.033 Uiso 1 1 calc R . . . .
C24 C 0.2490(5) 0.5284(5) 0.7460(3) 0.0411(17) Uani 1 1 d . . . . .
H24 H 0.1922 0.4844 0.7554 0.049 Uiso 1 1 calc R . . . .
C25 C 0.3643(5) 0.4924(4) 0.7215(3) 0.0326(14) Uani 1 1 d . . . . .
H25 H 0.3869 0.4242 0.7122 0.039 Uiso 1 1 calc R . . . .
C26 C 0.4483(5) 0.5586(4) 0.7105(2) 0.0313(15) Uani 1 1 d . . . . .
C27 C 0.2597(5) 0.8022(4) 0.7554(2) 0.0252(12) Uani 1 1 d . . . . .
H27 H 0.1810 0.8199 0.7748 0.030 Uiso 1 1 calc R . . . .
C28 C 0.2705(5) 0.9744(4) 0.7547(3) 0.0321(14) Uani 1 1 d . . . . .
C29 C 0.3168(5) 1.0045(5) 0.8027(3) 0.0380(15) Uani 1 1 d . . . . .
C30 C 0.2765(6) 1.1053(5) 0.8118(3) 0.0515(18) Uani 1 1 d . . . . .
H30 H 0.3100 1.1266 0.8424 0.062 Uiso 1 1 calc R . . . .
C31 C 0.1778(5) 1.0441(5) 0.7204(3) 0.0373(15) Uani 1 1 d . . . . .
C32 C 0.1405(6) 1.1458(5) 0.7332(3) 0.0497(18) Uani 1 1 d . . . . .
H32 H 0.0795 1.1951 0.7100 0.060 Uiso 1 1 calc R . . . .
C33 C 0.1879(6) 1.1774(6) 0.7775(3) 0.060(2) Uani 1 1 d . . . . .
H33 H 0.1608 1.2470 0.7845 0.072 Uiso 1 1 calc R . . . .
C34 C 0.5696(5) 0.5094(4) 0.6872(3) 0.0334(14) Uani 1 1 d . . . . .
H34 H 0.5855 0.4388 0.6818 0.040 Uiso 1 1 calc R . . . .
C35 C 0.7700(5) 0.5026(4) 0.6542(3) 0.0347(15) Uani 1 1 d . . . . .
C36 C 0.7914(6) 0.4771(5) 0.5967(3) 0.0430(17) Uani 1 1 d . . . . .
C37 C 0.9103(7) 0.4243(5) 0.5799(4) 0.059(2) Uani 1 1 d . . . . .
H37 H 0.9281 0.4034 0.5410 0.070 Uiso 1 1 calc R . . . .
C38 C 0.9982(6) 0.4036(5) 0.6196(4) 0.054(2) Uani 1 1 d . . . . .
H38 H 1.0782 0.3731 0.6067 0.065 Uiso 1 1 calc R . . . .
C39 C 0.9740(6) 0.4258(4) 0.6772(3) 0.0437(17) Uani 1 1 d . . . . .
H39 H 1.0361 0.4069 0.7048 0.052 Uiso 1 1 calc R . . . .
C40 C 0.8597(5) 0.4755(5) 0.6962(3) 0.0417(17) Uani 1 1 d . . . . .
C41 C 0.6952(7) 0.4946(5) 0.5517(3) 0.0540(19) Uani 1 1 d . . . . .
H41 H 0.6233 0.5450 0.5656 0.065 Uiso 1 1 calc R . . . .
C42 C 0.7320(7) 0.5415(6) 0.4838(3) 0.067(2) Uani 1 1 d . . . . .
H42A H 0.7551 0.6086 0.4813 0.100 Uiso 1 1 calc GR . . . .
H42B H 0.6642 0.5538 0.4584 0.100 Uiso 1 1 calc GR . . . .
H42C H 0.8001 0.4922 0.4682 0.100 Uiso 1 1 calc GR . . . .
C43 C 0.6575(7) 0.3926(6) 0.5539(4) 0.074(2) Uani 1 1 d . . . . .
H43A H 0.5903 0.4069 0.5279 0.111 Uiso 1 1 calc GR . . . .
H43B H 0.6324 0.3620 0.5970 0.111 Uiso 1 1 calc GR . . . .
H43C H 0.7253 0.3429 0.5383 0.111 Uiso 1 1 calc GR . . . .
C44 C 0.8272(5) 0.4948(5) 0.7623(3) 0.0395(15) Uani 1 1 d . . . . .
H44 H 0.7622 0.5601 0.7605 0.047 Uiso 1 1 calc R . . . .
C45 C 0.7783(6) 0.4017(6) 0.8032(4) 0.077(3) Uani 1 1 d . . . . .
H45A H 0.7134 0.3894 0.7831 0.115 Uiso 1 1 calc GR . . . .
H45B H 0.7472 0.4177 0.8439 0.115 Uiso 1 1 calc GR . . . .
H45C H 0.8429 0.3382 0.8087 0.115 Uiso 1 1 calc GR . . . .
C46 C 0.9296(6) 0.5088(6) 0.7921(3) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.9767 0.4394 0.8108 0.093 Uiso 1 1 calc GR . . . .
H46B H 0.8986 0.5492 0.8246 0.093 Uiso 1 1 calc GR . . . .
H46C H 0.9809 0.5470 0.7606 0.093 Uiso 1 1 calc GR . . . .
C47 C 0.8771(5) 0.7541(5) 0.6158(3) 0.0450(17) Uani 1 1 d . . . . .
H47 H 0.8197 0.7103 0.6396 0.054 Uiso 1 1 calc R . . . .
C48 C 0.9263(6) 0.7132(5) 0.5567(3) 0.0477(17) Uani 1 1 d . . . . .
H48A H 0.8616 0.7280 0.5290 0.072 Uiso 1 1 calc GR . . . .
H48B H 0.9580 0.6368 0.5677 0.072 Uiso 1 1 calc GR . . . .
H48C H 0.9906 0.7485 0.5354 0.072 Uiso 1 1 calc GR . . . .
C49 C 0.9810(6) 0.7396(5) 0.6571(3) 0.0559(19) Uani 1 1 d . . . . .
H49A H 1.0291 0.7927 0.6390 0.084 Uiso 1 1 calc GR . . . .
H49B H 1.0319 0.6688 0.6595 0.084 Uiso 1 1 calc GR . . . .
H49C H 0.9478 0.7481 0.6991 0.084 Uiso 1 1 calc GR . . . .
C50 C 0.5607(6) 1.0583(5) 0.6789(3) 0.0443(17) Uani 1 1 d . . . . .
H50 H 0.5210 1.0001 0.7028 0.053 Uiso 1 1 calc R . . . .
C51 C 0.4634(6) 1.1507(5) 0.6482(3) 0.0540(19) Uani 1 1 d . . . . .
H51A H 0.4980 1.2131 0.6315 0.081 Uiso 1 1 calc GR . . . .
H51B H 0.3970 1.1669 0.6794 0.081 Uiso 1 1 calc GR . . . .
H51C H 0.4333 1.1310 0.6143 0.081 Uiso 1 1 calc GR . . . .
C52 C 0.6189(7) 1.0984(6) 0.7253(3) 0.067(2) Uani 1 1 d . . . . .
H52A H 0.6741 1.0390 0.7492 0.100 Uiso 1 1 calc GR . . . .
H52B H 0.5560 1.1297 0.7538 0.100 Uiso 1 1 calc GR . . . .
H52C H 0.6634 1.1517 0.7022 0.100 Uiso 1 1 calc GR . . . .
C53 C 0.1686(6) 0.6335(5) 0.9297(3) 0.0452(17) Uani 1 1 d . . . . .
H53 H 0.2235 0.6721 0.8991 0.054 Uiso 1 1 calc R . . . .
C54 C 0.0402(6) 0.6894(6) 0.9144(3) 0.066(2) Uani 1 1 d . . . . .
H54A H 0.0314 0.6934 0.8704 0.098 Uiso 1 1 calc GR . . . .
H54B H 0.0233 0.7610 0.9221 0.098 Uiso 1 1 calc GR . . . .
H54C H -0.0165 0.6497 0.9407 0.098 Uiso 1 1 calc GR . . . .
C55 C 0.1917(6) 0.6424(5) 0.9949(3) 0.058(2) Uani 1 1 d . . . . .
H55A H 0.1429 0.6019 1.0266 0.087 Uiso 1 1 calc GR . . . .
H55B H 0.1702 0.7167 0.9980 0.087 Uiso 1 1 calc GR . . . .
H55C H 0.2769 0.6142 1.0017 0.087 Uiso 1 1 calc GR . . . .
C56 C 0.4934(6) 0.3126(5) 0.9036(3) 0.0540(19) Uani 1 1 d . . . . .
H56 H 0.5428 0.3664 0.9000 0.065 Uiso 1 1 calc R . . . .
C57 C 0.5230(6) 0.2686(6) 0.8460(3) 0.058(2) Uani 1 1 d . . . . .
H57A H 0.4751 0.2159 0.8481 0.087 Uiso 1 1 calc GR . . . .
H57B H 0.6086 0.2353 0.8429 0.087 Uiso 1 1 calc GR . . . .
H57C H 0.5046 0.3258 0.8094 0.087 Uiso 1 1 calc GR . . . .
C58 C 0.5301(9) 0.2252(10) 0.9594(4) 0.157(6) Uani 1 1 d . . . . .
H58A H 0.5367 0.2560 0.9945 0.236 Uiso 1 1 calc GR . . . .
H58B H 0.6079 0.1811 0.9490 0.236 Uiso 1 1 calc GR . . . .
H58C H 0.4695 0.1817 0.9711 0.236 Uiso 1 1 calc GR . . . .
C59 C 0.1150(6) 1.0162(5) 0.6738(3) 0.0447(17) Uani 1 1 d . . . . .
H59 H 0.1615 0.9470 0.6649 0.054 Uiso 1 1 calc R . . . .
C60 C 0.1040(7) 1.0963(5) 0.6127(3) 0.066(2) Uani 1 1 d . . . . .
H60A H 0.0486 1.1616 0.6193 0.100 Uiso 1 1 calc GR . . . .
H60B H 0.0731 1.0680 0.5825 0.100 Uiso 1 1 calc GR . . . .
H60C H 0.1831 1.1111 0.5966 0.100 Uiso 1 1 calc GR . . . .
C61 C -0.0122(6) 1.0022(6) 0.7014(4) 0.067(2) Uani 1 1 d . . . . .
H61A H -0.0084 0.9621 0.7446 0.100 Uiso 1 1 calc GR . . . .
H61B H -0.0434 0.9639 0.6767 0.100 Uiso 1 1 calc GR . . . .
H61C H -0.0654 1.0717 0.7004 0.100 Uiso 1 1 calc GR . . . .
C62 C 0.4012(5) 0.9214(5) 0.8455(3) 0.0434(16) Uani 1 1 d . . . . .
H62 H 0.4537 0.8742 0.8193 0.052 Uiso 1 1 calc R . . . .
C63 C 0.4824(6) 0.9611(5) 0.8770(3) 0.0518(18) Uani 1 1 d . . . . .
H63A H 0.5368 0.9960 0.8457 0.078 Uiso 1 1 calc GR . . . .
H63B H 0.5294 0.9017 0.9052 0.078 Uiso 1 1 calc GR . . . .
H63C H 0.4343 1.0117 0.9010 0.078 Uiso 1 1 calc GR . . . .
C64 C 0.3260(6) 0.8528(6) 0.8937(3) 0.060(2) Uani 1 1 d . . . . .
H64A H 0.2828 0.8931 0.9245 0.090 Uiso 1 1 calc GR . . . .
H64B H 0.3794 0.7889 0.9148 0.090 Uiso 1 1 calc GR . . . .
H64C H 0.2682 0.8330 0.8724 0.090 Uiso 1 1 calc GR . . . .
C65 C 0.4151(5) 0.9418(5) 0.5846(3) 0.0460(17) Uani 1 1 d . . . . .
H65A H 0.3776 0.9554 0.5454 0.069 Uiso 1 1 calc GR . . . .
H65B H 0.4777 0.9827 0.5790 0.069 Uiso 1 1 calc GR . . . .
H65C H 0.3542 0.9628 0.6172 0.069 Uiso 1 1 calc GR . . . .
C66 C 0.5970(6) 0.7849(5) 0.5452(3) 0.0447(16) Uani 1 1 d . . . . .
H66A H 0.6530 0.7168 0.5565 0.067 Uiso 1 1 calc GR . . . .
H66B H 0.6406 0.8421 0.5376 0.067 Uiso 1 1 calc GR . . . .
H66C H 0.5598 0.7875 0.5074 0.067 Uiso 1 1 calc GR . . . .
C67 C 0.3690(6) 0.7451(5) 0.5868(3) 0.0522(19) Uani 1 1 d . . . . .
H67A H 0.3437 0.7841 0.5456 0.078 Uiso 1 1 calc GR . . . .
H67B H 0.2998 0.7505 0.6177 0.078 Uiso 1 1 calc GR . . . .
H67C H 0.4018 0.6707 0.5857 0.078 Uiso 1 1 calc GR . . . .
Co1 Co 0.53850(7) 0.74328(6) 0.70685(3) 0.0296(2) Uani 1 1 d . . . . .
N1 N 0.6680(4) 0.8302(3) 0.6940(2) 0.0302(11) Uani 1 1 d . . . . .
N2 N 0.4123(4) 0.5357(4) 0.9123(2) 0.0381(13) Uani 1 1 d . . . . .
N3 N 0.3226(4) 0.8731(4) 0.7416(2) 0.0364(12) Uani 1 1 d . . . . .
N4 N 0.6536(4) 0.5614(4) 0.6742(2) 0.0392(13) Uani 1 1 d . . . . .
P1 P 0.48240(14) 0.80035(12) 0.60774(7) 0.0317(4) 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
C1 C2 1.442(7) . ?
C1 C6 1.423(7) . ?
C1 Co1 2.031(5) . ?
C2 C3 1.395(7) . ?
C2 C14 1.445(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(7) . ?
C6 C7 1.467(7) . ?
C7 H7 0.9500 . ?
C7 N2 1.256(6) . ?
C8 C9 1.420(8) . ?
C8 C13 1.363(8) . ?
C8 N2 1.448(7) . ?
C9 C10 1.397(8) . ?
C9 C53 1.496(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(8) . ?
C13 C56 1.525(9) . ?
C14 H14 0.9500 . ?
C14 N1 1.314(7) . ?
C15 C16 1.404(8) . ?
C15 C20 1.387(8) . ?
C15 N1 1.474(6) . ?
C16 C17 1.404(7) . ?
C16 C50 1.502(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.353(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(7) . ?
C20 C47 1.509(8) . ?
C21 C22 1.436(7) . ?
C21 C26 1.360(7) . ?
C21 Co1 1.899(5) . ?
C22 C23 1.398(7) . ?
C22 C27 1.459(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.419(7) . ?
C26 C34 1.477(8) . ?
C27 H27 0.9500 . ?
C27 N3 1.281(6) . ?
C28 C29 1.426(8) . ?
C28 C31 1.409(8) . ?
C28 N3 1.423(7) . ?
C29 C30 1.370(8) . ?
C29 C62 1.517(8) . ?
C30 H30 0.9500 . ?
C30 C33 1.390(9) . ?
C31 C32 1.408(8) . ?
C31 C59 1.494(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 N4 1.283(6) . ?
C35 C36 1.373(8) . ?
C35 C40 1.405(8) . ?
C35 N4 1.455(7) . ?
C36 C37 1.428(9) . ?
C36 C41 1.527(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.364(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.356(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(8) . ?
C40 C44 1.531(9) . ?
C41 H41 1.0000 . ?
C41 C42 1.532(8) . ?
C41 C43 1.511(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C45 1.530(8) . ?
C44 C46 1.492(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.529(8) . ?
C47 C49 1.547(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.543(8) . ?
C50 C52 1.551(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.530(8) . ?
C53 C55 1.539(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 1.0000 . ?
C56 C57 1.496(9) . ?
C56 C58 1.513(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.512(8) . ?
C59 C61 1.545(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.491(8) . ?
C62 C64 1.547(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 P1 1.837(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 P1 1.797(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 P1 1.798(6) . ?
Co1 N1 2.047(4) . ?
Co1 P1 2.2729(16) . ?

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
C2 C1 Co1 109.3(3) . . ?
C6 C1 C2 112.2(5) . . ?
C6 C1 Co1 138.5(4) . . ?
C1 C2 C14 116.1(5) . . ?
C3 C2 C1 125.8(5) . . ?
C3 C2 C14 118.1(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.4(5) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 H5 118.2 . . ?
C4 C5 C6 123.6(5) . . ?
C6 C5 H5 118.2 . . ?
C1 C6 C7 123.6(5) . . ?
C5 C6 C1 121.7(5) . . ?
C5 C6 C7 114.7(5) . . ?
C6 C7 H7 118.6 . . ?
N2 C7 C6 122.8(5) . . ?
N2 C7 H7 118.6 . . ?
C9 C8 N2 115.9(5) . . ?
C13 C8 C9 122.2(5) . . ?
C13 C8 N2 121.7(6) . . ?
C8 C9 C53 120.7(5) . . ?
C10 C9 C8 116.9(6) . . ?
C10 C9 C53 122.4(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(7) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 118.8(6) . . ?
C8 C13 C56 122.6(6) . . ?
C12 C13 C56 118.7(6) . . ?
C2 C14 H14 120.5 . . ?
N1 C14 C2 118.9(5) . . ?
N1 C14 H14 120.5 . . ?
C16 C15 N1 119.3(5) . . ?
C20 C15 C16 123.1(5) . . ?
C20 C15 N1 117.5(5) . . ?
C15 C16 C17 117.3(5) . . ?
C15 C16 C50 123.6(5) . . ?
C17 C16 C50 119.1(5) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.2(6) . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C19 117.1(5) . . ?
C15 C20 C47 123.4(5) . . ?
C19 C20 C47 119.4(5) . . ?
C22 C21 Co1 121.4(4) . . ?
C26 C21 C22 115.9(5) . . ?
C26 C21 Co1 122.7(4) . . ?
C21 C22 C27 121.8(5) . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 C27 117.5(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.5(5) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(5) . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 124.1(5) . . ?
C21 C26 C34 121.8(5) . . ?
C25 C26 C34 114.1(5) . . ?
C22 C27 H27 117.8 . . ?
N3 C27 C22 124.3(5) . . ?
N3 C27 H27 117.8 . . ?
C31 C28 C29 120.7(5) . . ?
C31 C28 N3 121.3(5) . . ?
N3 C28 C29 118.0(5) . . ?
C28 C29 C62 118.9(5) . . ?
C30 C29 C28 118.9(6) . . ?
C30 C29 C62 122.0(6) . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C33 121.8(7) . . ?
C33 C30 H30 119.1 . . ?
C28 C31 C59 124.7(5) . . ?
C32 C31 C28 116.5(5) . . ?
C32 C31 C59 118.8(5) . . ?
C31 C32 H32 118.4 . . ?
C33 C32 C31 123.3(6) . . ?
C33 C32 H32 118.4 . . ?
C30 C33 H33 120.7 . . ?
C32 C33 C30 118.5(7) . . ?
C32 C33 H33 120.7 . . ?
C26 C34 H34 119.8 . . ?
N4 C34 C26 120.4(5) . . ?
N4 C34 H34 119.8 . . ?
C36 C35 C40 122.0(6) . . ?
C36 C35 N4 121.5(6) . . ?
C40 C35 N4 116.5(6) . . ?
C35 C36 C37 117.4(6) . . ?
C35 C36 C41 124.5(6) . . ?
C37 C36 C41 118.0(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.5(7) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(7) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C44 119.6(6) . . ?
C39 C40 C35 118.2(6) . . ?
C39 C40 C44 122.0(6) . . ?
C36 C41 H41 107.6 . . ?
C36 C41 C42 114.5(6) . . ?
C42 C41 H41 107.6 . . ?
C43 C41 C36 110.9(6) . . ?
C43 C41 H41 107.6 . . ?
C43 C41 C42 108.3(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44 108.3 . . ?
C45 C44 C40 109.0(5) . . ?
C45 C44 H44 108.3 . . ?
C46 C44 C40 114.1(5) . . ?
C46 C44 H44 108.3 . . ?
C46 C44 C45 108.7(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C20 C47 H47 107.9 . . ?
C20 C47 C48 114.4(5) . . ?
C20 C47 C49 108.8(5) . . ?
C48 C47 H47 107.9 . . ?
C48 C47 C49 109.7(5) . . ?
C49 C47 H47 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C50 H50 108.6 . . ?
C16 C50 C51 114.8(5) . . ?
C16 C50 C52 108.4(5) . . ?
C51 C50 H50 108.6 . . ?
C51 C50 C52 107.8(6) . . ?
C52 C50 H50 108.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C9 C53 H53 106.9 . . ?
C9 C53 C54 115.2(6) . . ?
C9 C53 C55 109.7(5) . . ?
C54 C53 H53 106.9 . . ?
C54 C53 C55 110.8(6) . . ?
C55 C53 H53 106.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C13 C56 H56 107.7 . . ?
C57 C56 C13 112.7(6) . . ?
C57 C56 H56 107.7 . . ?
C57 C56 C58 109.1(7) . . ?
C58 C56 C13 111.8(6) . . ?
C58 C56 H56 107.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C31 C59 H59 108.0 . . ?
C31 C59 C60 114.1(5) . . ?
C31 C59 C61 109.9(5) . . ?
C60 C59 H59 108.0 . . ?
C60 C59 C61 108.5(5) . . ?
C61 C59 H59 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C29 C62 H62 106.9 . . ?
C29 C62 C64 108.6(5) . . ?
C63 C62 C29 116.2(5) . . ?
C63 C62 H62 106.9 . . ?
C63 C62 C64 110.8(5) . . ?
C64 C62 H62 106.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
P1 C65 H65A 109.5 . . ?
P1 C65 H65B 109.5 . . ?
P1 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
P1 C66 H66A 109.5 . . ?
P1 C66 H66B 109.5 . . ?
P1 C66 H66C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
P1 C67 H67A 109.5 . . ?
P1 C67 H67B 109.5 . . ?
P1 C67 H67C 109.5 . . ?
C1 Co1 N1 83.59(19) . . ?
C1 Co1 P1 178.46(15) . . ?
C21 Co1 C1 95.0(2) . . ?
C21 Co1 N1 178.0(2) . . ?
C21 Co1 P1 86.21(15) . . ?
N1 Co1 P1 95.22(13) . . ?
C14 N1 C15 112.5(4) . . ?
C14 N1 Co1 112.0(3) . . ?
C15 N1 Co1 135.2(3) . . ?
C7 N2 C8 117.6(5) . . ?
C27 N3 C28 118.6(5) . . ?
C34 N4 C35 115.0(5) . . ?
C65 P1 Co1 115.8(2) . . ?
C66 P1 C65 100.8(3) . . ?
C66 P1 C67 101.9(3) . . ?
C66 P1 Co1 117.8(2) . . ?
C67 P1 C65 100.0(3) . . ?
C67 P1 Co1 117.6(2) . . ?

_smtbx_masks_special_details     ?
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 -0.641 0.000 0.000 419.1 55.6 ?
2 0.259 0.348 0.659 14.0 0.0 ?
3 0.741 0.652 0.341 14.0 0.0 ?

_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_3a
_database_code_depnum_ccdc_archive 'CCDC 1973716'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University 
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H41 Br Co N2 P2'
_chemical_formula_sum            'C30 H41 Br Co N2 P2'
_chemical_formula_weight         630.43
_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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   16.5905(7)
_cell_length_b                   23.4842(10)
_cell_length_c                   15.8812(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6187.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1353 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.7249.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33881
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_min         2.455
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                5053
_reflns_number_total             5610
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.092
_refine_diff_density_min         -2.590
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.105
_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)+(0.1494P)²+10.4921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C3(H3), C13(H13), C12(H12), C5(H5), C20(H20), C7(H7),
 C11(H11), C19(H19), C21(H21)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C15(H15A,H15B,
 H15C), C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C)
;
_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 0.13877(3) 0.19137(2) 1.00572(3) 0.0238(2) Uani 1 1 d . . . . .
Br1 Br 0.24419(4) 0.24539(3) 0.93974(5) 0.0723(3) Uani 1 1 d . . . . .
P1 P 0.18457(6) 0.22248(4) 1.12839(7) 0.0304(3) Uani 1 1 d . . . . .
P2 P 0.12279(8) 0.13730(5) 0.89013(7) 0.0368(3) Uani 1 1 d . . . . .
C6 C -0.0140(2) 0.15694(15) 1.0604(2) 0.0236(7) Uani 1 1 d . . . . .
N2 N 0.1822(2) 0.02356(15) 1.1604(2) 0.0336(8) Uani 1 1 d . . . . .
C1 C 0.0679(2) 0.13933(15) 1.0618(2) 0.0217(7) Uani 1 1 d . . . . .
C2 C 0.0827(2) 0.08692(15) 1.1025(2) 0.0237(7) Uani 1 1 d . . . . .
C10 C 0.3133(2) 0.02008(16) 1.2298(3) 0.0293(8) Uani 1 1 d . . . . .
N1 N 0.0267(2) 0.24591(14) 1.00424(19) 0.0246(7) Uani 1 1 d . . . . .
C8 C -0.0311(2) 0.21355(16) 1.0290(2) 0.0255(8) Uani 1 1 d . . . . .
H8 H -0.0852 0.2268 1.0267 0.031 Uiso 1 1 calc R . . . .
C4 C -0.0594(2) 0.07232(18) 1.1314(3) 0.0351(9) Uani 1 1 d . . . . .
H4 H -0.1016 0.0493 1.1531 0.042 Uiso 1 1 calc R . . . .
C22 C -0.0340(3) 0.33638(17) 1.0507(3) 0.0310(9) Uani 1 1 d . . . . .
C17 C 0.0042(2) 0.30450(16) 0.9884(2) 0.0264(8) Uani 1 1 d . . . . .
C3 C 0.0200(2) 0.05448(16) 1.1366(3) 0.0299(8) Uani 1 1 d . . . . .
H3 H 0.0322 0.0195 1.1639 0.036 Uiso 1 1 calc R . . . .
C13 C 0.3645(3) -0.06050(17) 1.1123(3) 0.0344(9) Uani 1 1 d . . . . .
H13 H 0.3827 -0.0873 1.0718 0.041 Uiso 1 1 calc R . . . .
C12 C 0.4152(2) -0.04423(17) 1.1766(3) 0.0355(9) Uani 1 1 d . . . . .
H12 H 0.4676 -0.0603 1.1808 0.043 Uiso 1 1 calc R . . . .
C5 C -0.0764(2) 0.12429(17) 1.0939(3) 0.0291(8) Uani 1 1 d . . . . .
H5 H -0.1304 0.1376 1.0910 0.035 Uiso 1 1 calc R . . . .
C14 C 0.2871(3) -0.03836(17) 1.1055(3) 0.0317(9) Uani 1 1 d . . . . .
C25 C 0.1836(3) 0.2991(2) 1.1387(4) 0.0533(14) Uani 1 1 d . . . . .
H25A H 0.2166 0.3160 1.0940 0.080 Uiso 1 1 calc GR . . . .
H25B H 0.2056 0.3099 1.1937 0.080 Uiso 1 1 calc GR . . . .
H25C H 0.1281 0.3130 1.1339 0.080 Uiso 1 1 calc GR . . . .
C26 C 0.2900(3) 0.2042(2) 1.1469(4) 0.0486(12) Uani 1 1 d . . . . .
H26A H 0.2966 0.1628 1.1437 0.073 Uiso 1 1 calc GR . . . .
H26B H 0.3062 0.2175 1.2028 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.3237 0.2224 1.1040 0.073 Uiso 1 1 calc GR . . . .
C23 C -0.0508(3) 0.31515(19) 1.1388(3) 0.0376(10) Uani 1 1 d . . . . .
H23A H -0.1060 0.3005 1.1418 0.056 Uiso 1 1 calc GR . . . .
H23B H -0.0444 0.3466 1.1789 0.056 Uiso 1 1 calc GR . . . .
H23C H -0.0128 0.2846 1.1528 0.056 Uiso 1 1 calc GR . . . .
C20 C -0.0448(3) 0.41514(19) 0.9528(3) 0.0454(11) Uani 1 1 d . . . . .
H20 H -0.0625 0.4526 0.9401 0.054 Uiso 1 1 calc R . . . .
C7 C 0.1655(2) 0.06548(15) 1.1128(2) 0.0242(7) Uani 1 1 d . . . . .
H7 H 0.2079 0.0836 1.0829 0.029 Uiso 1 1 calc R . . . .
C15 C 0.2868(3) 0.0631(2) 1.2945(3) 0.0415(10) Uani 1 1 d . . . . .
H15A H 0.3294 0.0679 1.3366 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.2375 0.0496 1.3222 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.2762 0.0996 1.2669 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.0198(3) 0.32800(19) 0.9090(3) 0.0356(9) Uani 1 1 d . . . . .
C11 C 0.3898(3) -0.00434(16) 1.2351(3) 0.0337(9) Uani 1 1 d . . . . .
H11 H 0.4249 0.0065 1.2795 0.040 Uiso 1 1 calc R . . . .
C30 C 0.1407(4) 0.1646(3) 0.7850(3) 0.0649(17) Uani 1 1 d . . . . .
H30A H 0.0943 0.1874 0.7670 0.097 Uiso 1 1 calc GR . . . .
H30B H 0.1484 0.1328 0.7460 0.097 Uiso 1 1 calc GR . . . .
H30C H 0.1891 0.1885 0.7853 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.2303(3) -0.0594(2) 1.0381(3) 0.0485(12) Uani 1 1 d . . . . .
H16A H 0.2231 -0.0297 0.9955 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.1780 -0.0686 1.0635 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.2529 -0.0936 1.0117 0.073 Uiso 1 1 calc GR . . . .
C19 C -0.0056(3) 0.3832(2) 0.8931(3) 0.0455(11) Uani 1 1 d . . . . .
H19 H 0.0043 0.3994 0.8392 0.055 Uiso 1 1 calc R . . . .
C21 C -0.0579(3) 0.39205(18) 1.0313(3) 0.0398(10) Uani 1 1 d . . . . .
H21 H -0.0837 0.4144 1.0732 0.048 Uiso 1 1 calc R . . . .
C24 C 0.0588(3) 0.2930(3) 0.8415(3) 0.0511(12) Uani 1 1 d . . . . .
H24A H 0.1124 0.2809 0.8602 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.0639 0.3158 0.7901 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.0256 0.2594 0.8300 0.077 Uiso 1 1 calc GR . . . .
C9 C 0.2628(2) 0.00298(16) 1.1642(3) 0.0285(8) Uani 1 1 d . . . . .
C27 C 0.1359(3) 0.1999(2) 1.2249(3) 0.0448(12) Uani 1 1 d . . . . .
H27A H 0.0798 0.2128 1.2249 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.1643 0.2165 1.2733 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.1375 0.1583 1.2289 0.067 Uiso 1 1 calc GR . . . .
C29 C 0.0259(5) 0.1018(3) 0.8736(4) 0.085(3) Uani 1 1 d . . . . .
H29A H 0.0066 0.0862 0.9272 0.127 Uiso 1 1 calc GR . . . .
H29B H 0.0325 0.0709 0.8328 0.127 Uiso 1 1 calc GR . . . .
H29C H -0.0134 0.1294 0.8521 0.127 Uiso 1 1 calc GR . . . .
C28 C 0.1918(8) 0.0780(4) 0.8935(5) 0.123(4) Uani 1 1 d . . . . .
H28A H 0.2472 0.0919 0.8877 0.184 Uiso 1 1 calc GR . . . .
H28B H 0.1796 0.0517 0.8473 0.184 Uiso 1 1 calc GR . . . .
H28C H 0.1861 0.0580 0.9474 0.184 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Br1 2.4013(8) . ?
Co1 P1 2.2150(12) . ?
Co1 P2 2.2477(12) . ?
Co1 C1 1.915(4) . ?
Co1 N1 2.258(3) . ?
P1 C25 1.807(5) . ?
P1 C26 1.824(5) . ?
P1 C27 1.812(5) . ?
P2 C30 1.813(5) . ?
P2 C29 1.830(7) . ?
P2 C28 1.804(7) . ?
C6 C1 1.421(5) . ?
C6 C8 1.448(5) . ?
C6 C5 1.393(5) . ?
N2 C7 1.271(5) . ?
N2 C9 1.423(5) . ?
C1 C2 1.412(5) . ?
C2 C3 1.398(5) . ?
C2 C7 1.473(5) . ?
C10 C15 1.506(6) . ?
C10 C11 1.395(6) . ?
C10 C9 1.396(6) . ?
N1 C8 1.286(5) . ?
N1 C17 1.447(5) . ?
C4 C3 1.385(6) . ?
C4 C5 1.387(6) . ?
C22 C17 1.392(6) . ?
C22 C23 1.512(6) . ?
C22 C21 1.400(6) . ?
C17 C18 1.401(6) . ?
C13 C12 1.378(6) . ?
C13 C14 1.389(6) . ?
C12 C11 1.386(6) . ?
C14 C16 1.509(6) . ?
C14 C9 1.405(6) . ?
C20 C19 1.372(8) . ?
C20 C21 1.377(7) . ?
C18 C19 1.387(6) . ?
C18 C24 1.497(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
P1 Co1 Br1 87.69(4) . . ?
P1 Co1 P2 160.92(5) . . ?
P1 Co1 N1 96.00(9) . . ?
P2 Co1 Br1 91.60(4) . . ?
P2 Co1 N1 102.41(9) . . ?
C1 Co1 Br1 170.76(11) . . ?
C1 Co1 P1 90.69(11) . . ?
C1 Co1 P2 86.96(11) . . ?
C1 Co1 N1 82.03(14) . . ?
N1 Co1 Br1 107.19(9) . . ?
C25 P1 Co1 113.88(19) . . ?
C25 P1 C26 103.2(2) . . ?
C25 P1 C27 102.2(3) . . ?
C26 P1 Co1 113.12(19) . . ?
C27 P1 Co1 119.69(16) . . ?
C27 P1 C26 102.8(3) . . ?
C30 P2 Co1 122.2(2) . . ?
C30 P2 C29 100.0(3) . . ?
C29 P2 Co1 118.5(2) . . ?
C28 P2 Co1 109.7(3) . . ?
C28 P2 C30 101.4(4) . . ?
C28 P2 C29 102.1(5) . . ?
C1 C6 C8 117.4(3) . . ?
C5 C6 C1 123.0(3) . . ?
C5 C6 C8 119.4(3) . . ?
C7 N2 C9 119.6(3) . . ?
C6 C1 Co1 113.2(3) . . ?
C2 C1 Co1 131.5(3) . . ?
C2 C1 C6 115.3(3) . . ?
C1 C2 C7 120.7(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 C7 117.7(3) . . ?
C11 C10 C15 120.0(4) . . ?
C11 C10 C9 118.2(4) . . ?
C9 C10 C15 121.8(4) . . ?
C8 N1 Co1 106.0(2) . . ?
C8 N1 C17 115.0(3) . . ?
C17 N1 Co1 138.9(3) . . ?
N1 C8 C6 120.1(3) . . ?
C3 C4 C5 119.0(4) . . ?
C17 C22 C23 124.3(4) . . ?
C17 C22 C21 118.3(4) . . ?
C21 C22 C23 117.4(4) . . ?
C22 C17 N1 120.4(3) . . ?
C22 C17 C18 120.8(4) . . ?
C18 C17 N1 118.9(4) . . ?
C4 C3 C2 121.3(4) . . ?
C12 C13 C14 121.2(4) . . ?
C13 C12 C11 120.0(4) . . ?
C4 C5 C6 119.8(4) . . ?
C13 C14 C16 120.6(4) . . ?
C13 C14 C9 118.2(4) . . ?
C9 C14 C16 121.2(4) . . ?
C19 C20 C21 119.0(4) . . ?
N2 C7 C2 122.3(4) . . ?
C17 C18 C24 120.6(4) . . ?
C19 C18 C17 118.5(4) . . ?
C19 C18 C24 120.9(4) . . ?
C12 C11 C10 120.9(4) . . ?
C20 C19 C18 121.9(4) . . ?
C20 C21 C22 121.5(5) . . ?
C10 C9 N2 119.9(4) . . ?
C10 C9 C14 121.5(4) . . ?
C14 C9 N2 118.4(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_1d-LiBr
_database_code_depnum_ccdc_archive 'CCDC 1973719'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University 
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H39 Br2 Co N2, C16 H32 Li O4'
_chemical_formula_sum            'C48 H71 Br2 Co Li N2 O4'
_chemical_formula_weight         965.75
_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'
Br Br -0.2901 2.4595 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   21.7144(7)
_cell_length_b                   21.1790(7)
_cell_length_c                   10.5333(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4844.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0875 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8627.
The λ/2 correction factor is 0.00150.
;
_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    1.324
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            74553
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.154
_diffrn_reflns_theta_max         25.154
_diffrn_reflns_theta_min         1.876
_diffrn_ambient_temperature      296.15
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3186
_reflns_number_total             4445
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.063
_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)+(0.0582P)²+8.1317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1333
_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. Others
 Fixed Sof: Co1(0.5)
3.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_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
Br1 Br 0.03218(3) 0.2500 0.35345(6) 0.0499(2) Uani 1 2 d S T P . .
Br2 Br 0.20192(3) 0.2500 0.18762(7) 0.0501(2) Uani 1 2 d S T P . .
Co1 Co 0.09219(4) 0.23444(5) 0.16176(9) 0.0312(4) Uani 0.5 1 d . . . . .
N1 N 0.07957(13) 0.13206(14) 0.0987(3) 0.0271(7) Uani 1 1 d . . . . .
C1 C 0.0545(2) 0.2500 -0.0099(5) 0.0265(11) Uani 1 2 d S T P . .
C2 C 0.04017(15) 0.19349(17) -0.0730(3) 0.0281(8) Uani 1 1 d . . . . .
C3 C 0.01323(17) 0.19371(19) -0.1938(4) 0.0347(9) Uani 1 1 d . . . . .
H3 H 0.0038 0.1557 -0.2336 0.042 Uiso 1 1 calc R . . . .
C4 C 0.0007(3) 0.2500 -0.2540(6) 0.0406(14) Uani 1 2 d S T P . .
H4 H -0.0163 0.2500 -0.3351 0.049 Uiso 1 2 calc RS T P . .
C5 C 0.05372(16) 0.13381(17) -0.0093(3) 0.0293(8) Uani 1 1 d . . . . .
H5 H 0.0431 0.0961 -0.0489 0.035 Uiso 1 1 calc R . . . .
C6 C 0.08809(16) 0.07169(17) 0.1576(4) 0.0295(8) Uani 1 1 d . . . . .
C7 C 0.03958(16) 0.04488(18) 0.2271(4) 0.0327(9) Uani 1 1 d . . . . .
C8 C 0.04909(19) -0.01384(19) 0.2817(4) 0.0444(11) Uani 1 1 d . . . . .
H8 H 0.0174 -0.0326 0.3274 0.053 Uiso 1 1 calc R . . . .
C9 C 0.1045(2) -0.0451(2) 0.2698(5) 0.0493(12) Uani 1 1 d . . . . .
H9 H 0.1095 -0.0848 0.3058 0.059 Uiso 1 1 calc R . . . .
C10 C 0.15220(19) -0.0175(2) 0.2046(4) 0.0447(11) Uani 1 1 d . . . . .
H10 H 0.1895 -0.0387 0.1976 0.054 Uiso 1 1 calc R . . . .
C11 C 0.14581(16) 0.04144(18) 0.1490(4) 0.0329(9) Uani 1 1 d . . . . .
C12 C -0.02188(16) 0.07825(18) 0.2411(4) 0.0362(9) Uani 1 1 d . . . . .
H12 H -0.0163 0.1222 0.2144 0.043 Uiso 1 1 calc R . . . .
C13 C -0.07019(19) 0.0487(2) 0.1550(5) 0.0526(12) Uani 1 1 d . . . . .
H13A H -0.0578 0.0533 0.0680 0.079 Uiso 1 1 calc GR . . . .
H13B H -0.1090 0.0694 0.1677 0.079 Uiso 1 1 calc GR . . . .
H13C H -0.0743 0.0046 0.1749 0.079 Uiso 1 1 calc GR . . . .
C14 C -0.0448(2) 0.0788(2) 0.3786(5) 0.0543(12) Uani 1 1 d . . . . .
H14A H -0.0530 0.0363 0.4055 0.081 Uiso 1 1 calc GR . . . .
H14B H -0.0819 0.1033 0.3840 0.081 Uiso 1 1 calc GR . . . .
H14C H -0.0139 0.0971 0.4323 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.19933(17) 0.0716(2) 0.0779(4) 0.0376(9) Uani 1 1 d . . . . .
H15 H 0.1890 0.1161 0.0638 0.045 Uiso 1 1 calc R . . . .
C16 C 0.2078(2) 0.0411(3) -0.0502(5) 0.0721(16) Uani 1 1 d . . . . .
H16A H 0.2147 -0.0033 -0.0395 0.108 Uiso 1 1 calc GR . . . .
H16B H 0.2425 0.0597 -0.0923 0.108 Uiso 1 1 calc GR . . . .
H16C H 0.1714 0.0476 -0.1005 0.108 Uiso 1 1 calc GR . . . .
C17 C 0.25904(19) 0.0694(2) 0.1533(5) 0.0588(13) Uani 1 1 d . . . . .
H17A H 0.2530 0.0894 0.2341 0.088 Uiso 1 1 calc GR . . . .
H17B H 0.2907 0.0912 0.1073 0.088 Uiso 1 1 calc GR . . . .
H17C H 0.2710 0.0263 0.1660 0.088 Uiso 1 1 calc GR . . . .
O1 O 0.20959(14) 0.17480(16) 0.5979(3) 0.0546(8) Uani 1 1 d . . . . .
O2 O 0.2798(2) 0.2500 0.8018(4) 0.0577(12) Uani 1 2 d S T P . .
O3 O 0.3322(2) 0.2500 0.5319(5) 0.0719(15) Uani 1 2 d S T P . .
C18 C 0.2049(4) 0.1421(4) 0.4809(6) 0.118(3) Uani 1 1 d . . . . .
H18A H 0.2391 0.1130 0.4721 0.141 Uiso 1 1 calc R . . . .
H18B H 0.2065 0.1719 0.4111 0.141 Uiso 1 1 calc R . . . .
C19 C 0.1477(3) 0.1078(3) 0.4772(6) 0.089(2) Uani 1 1 d . . . . .
H19A H 0.1192 0.1274 0.4182 0.107 Uiso 1 1 calc R . . . .
H19B H 0.1546 0.0645 0.4513 0.107 Uiso 1 1 calc R . . . .
C20 C 0.1243(3) 0.1103(4) 0.6034(8) 0.116(3) Uani 1 1 d . . . . .
H20A H 0.1294 0.0698 0.6451 0.140 Uiso 1 1 calc R . . . .
H20B H 0.0808 0.1208 0.6025 0.140 Uiso 1 1 calc R . . . .
C21 C 0.1594(4) 0.1595(5) 0.6705(8) 0.165(5) Uani 1 1 d . . . . .
H21A H 0.1339 0.1966 0.6836 0.198 Uiso 1 1 calc R . . . .
H21B H 0.1726 0.1441 0.7528 0.198 Uiso 1 1 calc R . . . .
C22 C 0.2993(5) 0.1981(3) 0.8686(8) 0.144(4) Uani 1 1 d . . . . .
H22A H 0.3158 0.1670 0.8102 0.173 Uiso 1 1 calc R . . . .
H22B H 0.2645 0.1793 0.9122 0.173 Uiso 1 1 calc R . . . .
C23 C 0.3459(3) 0.2151(3) 0.9600(6) 0.0735(16) Uani 1 1 d . . . . .
H23A H 0.3858 0.1987 0.9348 0.088 Uiso 1 1 calc R . . . .
H23B H 0.3357 0.1987 1.0434 0.088 Uiso 1 1 calc R . . . .
C24 C 0.3626(3) 0.1976(3) 0.4772(7) 0.095(2) Uani 1 1 d . . . . .
H24A H 0.3381 0.1596 0.4862 0.115 Uiso 1 1 calc R . . . .
H24B H 0.4023 0.1908 0.5172 0.115 Uiso 1 1 calc R . . . .
C25 C 0.3704(3) 0.2145(3) 0.3406(6) 0.0762(17) Uani 1 1 d . . . . .
H25A H 0.3366 0.1981 0.2901 0.091 Uiso 1 1 calc R . . . .
H25B H 0.4089 0.1981 0.3074 0.091 Uiso 1 1 calc R . . . .
Li1 Li 0.2568(5) 0.2500 0.6253(10) 0.049(3) Uani 1 2 d S T P . .


_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
Br1 Co1 2.4256(11) . ?
Br1 Co1 2.4257(11) 8_565 ?
Br2 Co1 2.4207(11) . ?
Br2 Co1 2.4206(11) 8_565 ?
Co1 Co1 0.6592(19) 8_565 ?
Co1 N1 2.284(3) . ?
Co1 C1 2.012(5) . ?
N1 C5 1.269(5) . ?
N1 C6 1.433(5) . ?
C1 Co1 2.012(5) 8_565 ?
C1 C2 1.404(4) . ?
C1 C2 1.404(4) 8_565 ?
C2 C3 1.401(5) . ?
C2 C5 1.461(5) . ?
C3 C4 1.378(5) . ?
C4 C3 1.378(5) 8_565 ?
C6 C7 1.403(5) . ?
C6 C11 1.410(5) . ?
C7 C8 1.386(6) . ?
C7 C12 1.517(5) . ?
C8 C9 1.378(6) . ?
C9 C10 1.374(6) . ?
C10 C11 1.385(6) . ?
C11 C15 1.523(5) . ?
C12 C13 1.522(6) . ?
C12 C14 1.531(6) . ?
C15 C16 1.507(6) . ?
C15 C17 1.521(6) . ?
O1 C18 1.418(7) . ?
O1 C21 1.370(7) . ?
O1 Li1 1.916(7) . ?
O2 C22 1.371(7) . ?
O2 C22 1.371(7) 8_565 ?
O2 Li1 1.925(12) . ?
O3 C24 1.414(7) 8_565 ?
O3 C24 1.414(7) . ?
O3 Li1 1.910(11) . ?
C18 C19 1.437(8) . ?
C19 C20 1.424(9) . ?
C20 C21 1.473(9) . ?
C22 C23 1.442(8) . ?
C23 C23 1.480(11) 8_565 ?
C24 C25 1.493(8) . ?
C25 C25 1.503(12) 8_565 ?
Li1 O1 1.916(7) 8_565 ?

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
Co1 Br1 Co1 15.62(5) . 8_565 ?
Co1 Br2 Co1 15.65(5) 8_565 . ?
Br2 Co1 Br1 114.62(4) . . ?
Co1 Co1 Br1 82.20(2) 8_565 . ?
Co1 Co1 Br2 82.17(2) 8_565 . ?
Co1 Co1 N1 161.66(8) 8_565 . ?
Co1 Co1 C1 80.57(4) 8_565 . ?
N1 Co1 Br1 107.86(8) . . ?
N1 Co1 Br2 106.26(8) . . ?
C1 Co1 Br1 120.51(14) . . ?
C1 Co1 Br2 118.61(14) . . ?
C1 Co1 N1 81.10(8) . . ?
C5 N1 Co1 106.6(2) . . ?
C5 N1 C6 118.1(3) . . ?
C6 N1 Co1 134.9(2) . . ?
Co1 C1 Co1 18.86(7) . 8_565 ?
C2 C1 Co1 112.1(2) 8_565 8_565 ?
C2 C1 Co1 130.9(2) 8_565 . ?
C2 C1 Co1 130.9(2) . 8_565 ?
C2 C1 Co1 112.1(2) . . ?
C2 C1 C2 117.0(5) . 8_565 ?
C1 C2 C5 118.4(3) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C5 120.3(3) . . ?
C4 C3 C2 120.2(4) . . ?
C3 C4 C3 119.9(5) 8_565 . ?
N1 C5 C2 121.7(3) . . ?
C7 C6 N1 119.3(3) . . ?
C7 C6 C11 121.1(3) . . ?
C11 C6 N1 119.5(3) . . ?
C6 C7 C12 121.5(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C12 120.6(3) . . ?
C9 C8 C7 121.6(4) . . ?
C10 C9 C8 119.9(4) . . ?
C9 C10 C11 121.3(4) . . ?
C6 C11 C15 121.3(3) . . ?
C10 C11 C6 118.1(4) . . ?
C10 C11 C15 120.6(3) . . ?
C7 C12 C13 110.9(3) . . ?
C7 C12 C14 112.4(3) . . ?
C13 C12 C14 110.0(3) . . ?
C16 C15 C11 110.7(4) . . ?
C16 C15 C17 110.5(4) . . ?
C17 C15 C11 112.4(4) . . ?
C18 O1 Li1 125.2(5) . . ?
C21 O1 C18 108.2(5) . . ?
C21 O1 Li1 122.5(5) . . ?
C22 O2 C22 106.5(6) . 8_565 ?
C22 O2 Li1 125.1(4) . . ?
C22 O2 Li1 125.1(4) 8_565 . ?
C24 O3 C24 103.4(6) 8_565 . ?
C24 O3 Li1 127.6(3) . . ?
C24 O3 Li1 127.6(3) 8_565 . ?
O1 C18 C19 109.4(5) . . ?
C20 C19 C18 105.4(5) . . ?
C19 C20 C21 106.8(6) . . ?
O1 C21 C20 108.1(6) . . ?
O2 C22 C23 111.1(5) . . ?
C22 C23 C23 104.4(3) . 8_565 ?
O3 C24 C25 104.9(5) . . ?
C24 C25 C25 103.9(4) . 8_565 ?
O1 Li1 O1 112.4(6) . 8_565 ?
O1 Li1 O2 106.5(4) 8_565 . ?
O1 Li1 O2 106.5(4) . . ?
O3 Li1 O1 112.4(4) . . ?
O3 Li1 O1 112.4(4) . 8_565 ?
O3 Li1 O2 105.9(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_2d
_database_code_depnum_ccdc_archive 'CCDC 1973715'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University 
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H39 Cl3 Co2 N2, C16 H32 Li O4'
_chemical_formula_sum            'C48 H71 Cl3 Co2 Li N2 O4'
_chemical_formula_weight         971.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2848(7)
_cell_length_b                   13.9972(9)
_cell_length_c                   18.1516(12)
_cell_angle_alpha                101.3510(10)
_cell_angle_beta                 105.3260(10)
_cell_angle_gamma                109.0460(10)
_cell_volume                     2484.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4082
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12989
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.619
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6582
_reflns_number_total             8651
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.018
_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)+(0.0564P)²+0.4419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1070
_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 Ternary CH refined with riding coordinates:
 C30(H30), C15(H15), C27(H27), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C45(H45A,H45B), C40(H40A,H40B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C41(H41A,H41B), C39(H39A,H39B), C33(H33A,H33B),
 C35(H35A,H35B), C48(H48A,H48B), C37(H37A,H37B), C38(H38A,H38B), C34(H34A,H34B),
  C47(H47A,H47B), C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C8(H8), C7(H7), C3(H3), C23(H23), C25(H25), C11(H11), C13(H13),
 C12(H12), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C19(H19A,
 H19B,H19C)
;
_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 0.35665(4) 0.39086(3) 0.15071(2) 0.02774(11) Uani 1 1 d . . . . .
Co2 Co 0.63226(4) 0.72561(3) 0.38506(2) 0.03152(11) Uani 1 1 d . . . . .
Cl1 Cl 0.51720(8) 0.77872(6) 0.45636(5) 0.0466(2) Uani 1 1 d . . . . .
Cl3 Cl 0.67295(9) 0.81756(6) 0.29953(5) 0.0517(2) Uani 1 1 d . . . . .
Cl2 Cl 0.80759(8) 0.70660(7) 0.46502(5) 0.0531(2) Uani 1 1 d . . . . .
C24 C 0.3793(3) 0.4707(2) 0.06321(17) 0.0380(7) Uani 1 1 d . . . . .
H24 H 0.3493 0.4462 0.0074 0.046 Uiso 1 1 calc R . . . .
N2 N 0.5096(2) 0.56869(17) 0.31633(12) 0.0294(5) Uani 1 1 d . . . . .
O2 O 1.1111(2) 0.81648(16) 0.65359(12) 0.0454(5) Uani 1 1 d . . . . .
N1 N 0.2506(2) 0.24738(16) 0.08445(12) 0.0284(5) Uani 1 1 d . . . . .
C21 C 0.4664(3) 0.53810(19) 0.23013(15) 0.0285(6) Uani 1 1 d . . . . .
C36 C 1.1134(3) 0.9448(3) 0.49768(18) 0.0449(8) Uani 1 1 d . . . . .
H36A H 1.1550 1.0157 0.5360 0.054 Uiso 1 1 calc R . . . .
H36B H 1.0308 0.9057 0.5046 0.054 Uiso 1 1 calc R . . . .
O1 O 1.3943(2) 0.88356(17) 0.66130(13) 0.0528(6) Uani 1 1 d . . . . .
O3 O 1.1747(2) 0.66828(18) 0.53407(13) 0.0546(6) Uani 1 1 d . . . . .
O4 O 1.2018(2) 0.89129(19) 0.50918(13) 0.0507(6) Uani 1 1 d . . . . .
C8 C 0.2154(3) 0.1776(2) 0.12206(15) 0.0296(6) Uani 1 1 d . . . . .
H8 H 0.1627 0.1058 0.0953 0.036 Uiso 1 1 calc R . . . .
C7 C 0.4755(3) 0.4981(2) 0.35187(15) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.5073 0.5237 0.4077 0.036 Uiso 1 1 calc R . . . .
C2 C 0.2651(3) 0.2215(2) 0.20726(15) 0.0272(6) Uani 1 1 d . . . . .
C30 C 0.6884(3) 0.5178(2) 0.24045(19) 0.0429(8) Uani 1 1 d . . . . .
H30 H 0.6992 0.5390 0.2974 0.051 Uiso 1 1 calc R . . . .
C22 C 0.5522(3) 0.5107(2) 0.19220(16) 0.0328(6) Uani 1 1 d . . . . .
C3 C 0.2415(3) 0.1654(2) 0.26098(16) 0.0325(6) Uani 1 1 d . . . . .
H3 H 0.1904 0.0925 0.2420 0.039 Uiso 1 1 calc R . . . .
C6 C 0.3951(3) 0.3851(2) 0.31718(15) 0.0285(6) Uani 1 1 d . . . . .
C26 C 0.3390(3) 0.5352(2) 0.18570(16) 0.0320(6) Uani 1 1 d . . . . .
C23 C 0.5048(3) 0.4762(2) 0.10789(17) 0.0377(7) Uani 1 1 d . . . . .
H23 H 0.5574 0.4567 0.0813 0.045 Uiso 1 1 calc R . . . .
C15 C 0.4179(3) 0.2063(2) -0.00398(19) 0.0444(8) Uani 1 1 d . . . . .
H15 H 0.4490 0.2535 0.0510 0.053 Uiso 1 1 calc R . . . .
C1 C 0.3415(2) 0.3324(2) 0.23329(15) 0.0267(6) Uani 1 1 d . . . . .
C14 C 0.0660(3) 0.2030(2) -0.04042(17) 0.0425(8) Uani 1 1 d . . . . .
C9 C 0.1960(3) 0.2123(2) -0.00244(15) 0.0337(7) Uani 1 1 d . . . . .
C27 C 0.2519(3) 0.5678(2) 0.22739(17) 0.0384(7) Uani 1 1 d . . . . .
H27 H 0.2762 0.5586 0.2807 0.046 Uiso 1 1 calc R . . . .
C25 C 0.2980(3) 0.5013(2) 0.10098(16) 0.0372(7) Uani 1 1 d . . . . .
H25 H 0.2166 0.4994 0.0700 0.045 Uiso 1 1 calc R . . . .
C10 C 0.2765(3) 0.1941(2) -0.04600(17) 0.0388(7) Uani 1 1 d . . . . .
C18 C -0.0188(3) 0.2284(2) 0.00662(18) 0.0456(8) Uani 1 1 d . . . . .
H18 H 0.0407 0.2664 0.0626 0.055 Uiso 1 1 calc R . . . .
C45 C 1.4375(3) 0.8612(3) 0.7337(2) 0.0613(10) Uani 1 1 d . . . . .
H45A H 1.4865 0.8163 0.7288 0.074 Uiso 1 1 calc R . . . .
H45B H 1.3616 0.8256 0.7480 0.074 Uiso 1 1 calc R . . . .
C11 C 0.2197(4) 0.1622(3) -0.12964(19) 0.0562(10) Uani 1 1 d . . . . .
H11 H 0.2701 0.1484 -0.1602 0.067 Uiso 1 1 calc R . . . .
C40 C 1.2745(4) 0.6249(3) 0.5464(2) 0.0562(9) Uani 1 1 d . . . . .
H40A H 1.2704 0.5895 0.5871 0.067 Uiso 1 1 calc R . . . .
H40B H 1.3632 0.6811 0.5641 0.067 Uiso 1 1 calc R . . . .
C28 C 0.1020(3) 0.5009(3) 0.1835(2) 0.0549(9) Uani 1 1 d . . . . .
H28A H 0.0736 0.5134 0.1329 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.0532 0.5203 0.2156 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.0849 0.4270 0.1744 0.082 Uiso 1 1 calc GR . . . .
C42 C 1.0451(4) 0.7564(3) 0.7539(2) 0.0616(10) Uani 1 1 d . . . . .
H42A H 1.1011 0.7256 0.7822 0.074 Uiso 1 1 calc R . . . .
H42B H 0.9599 0.7326 0.7620 0.074 Uiso 1 1 calc R . . . .
C13 C 0.0141(4) 0.1698(3) -0.12439(19) 0.0563(9) Uani 1 1 d . . . . .
H13 H -0.0735 0.1604 -0.1511 0.068 Uiso 1 1 calc R . . . .
C43 C 1.1139(4) 0.8772(3) 0.7834(2) 0.0609(10) Uani 1 1 d . . . . .
H43A H 1.0659 0.9082 0.8108 0.073 Uiso 1 1 calc R . . . .
H43B H 1.2056 0.9013 0.8194 0.073 Uiso 1 1 calc R . . . .
C44 C 1.1092(4) 0.9053(3) 0.7068(2) 0.0569(9) Uani 1 1 d . . . . .
H44A H 1.0280 0.9160 0.6846 0.068 Uiso 1 1 calc R . . . .
H44B H 1.1861 0.9696 0.7166 0.068 Uiso 1 1 calc R . . . .
C41 C 1.0245(4) 0.7253(3) 0.6662(2) 0.0582(9) Uani 1 1 d . . . . .
H41A H 1.0475 0.6650 0.6515 0.070 Uiso 1 1 calc R . . . .
H41B H 0.9317 0.7062 0.6340 0.070 Uiso 1 1 calc R . . . .
C39 C 1.2466(4) 0.5476(3) 0.4685(2) 0.0634(10) Uani 1 1 d . . . . .
H39A H 1.2052 0.4751 0.4685 0.076 Uiso 1 1 calc R . . . .
H39B H 1.3283 0.5571 0.4571 0.076 Uiso 1 1 calc R . . . .
C12 C 0.0918(4) 0.1508(3) -0.1677(2) 0.0656(11) Uani 1 1 d . . . . .
H12 H 0.0569 0.1301 -0.2235 0.079 Uiso 1 1 calc R . . . .
C17 C 0.4230(4) 0.1002(3) 0.0016(2) 0.0659(10) Uani 1 1 d . . . . .
H17A H 0.3693 0.0723 0.0316 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.5140 0.1106 0.0281 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.3889 0.0509 -0.0515 0.099 Uiso 1 1 calc GR . . . .
C29 C 0.2835(4) 0.6855(2) 0.2392(2) 0.0559(9) Uani 1 1 d . . . . .
H29A H 0.3770 0.7264 0.2700 0.084 Uiso 1 1 calc GR . . . .
H29B H 0.2307 0.7071 0.2672 0.084 Uiso 1 1 calc GR . . . .
H29C H 0.2627 0.6971 0.1878 0.084 Uiso 1 1 calc GR . . . .
C33 C 1.2716(4) 0.9069(3) 0.4540(2) 0.0650(10) Uani 1 1 d . . . . .
H33A H 1.3025 0.8507 0.4416 0.078 Uiso 1 1 calc R . . . .
H33B H 1.3481 0.9748 0.4760 0.078 Uiso 1 1 calc R . . . .
C31 C 0.7028(4) 0.4122(3) 0.2212(2) 0.0660(11) Uani 1 1 d . . . . .
H31A H 0.6334 0.3594 0.2301 0.099 Uiso 1 1 calc GR . . . .
H31B H 0.7888 0.4203 0.2553 0.099 Uiso 1 1 calc GR . . . .
H31C H 0.6952 0.3903 0.1660 0.099 Uiso 1 1 calc GR . . . .
C20 C -0.1265(4) 0.1271(3) 0.0058(2) 0.0659(11) Uani 1 1 d . . . . .
H20A H -0.1838 0.0861 -0.0487 0.099 Uiso 1 1 calc GR . . . .
H20B H -0.1788 0.1458 0.0355 0.099 Uiso 1 1 calc GR . . . .
H20C H -0.0843 0.0858 0.0300 0.099 Uiso 1 1 calc GR . . . .
C35 C 1.0861(4) 0.9501(4) 0.4132(2) 0.0697(11) Uani 1 1 d . . . . .
H35A H 0.9920 0.9095 0.3809 0.084 Uiso 1 1 calc R . . . .
H35B H 1.1099 1.0232 0.4130 0.084 Uiso 1 1 calc R . . . .
C48 C 1.4982(4) 0.9766(3) 0.6636(2) 0.0670(11) Uani 1 1 d . . . . .
H48A H 1.4604 1.0211 0.6397 0.080 Uiso 1 1 calc R . . . .
H48B H 1.5517 0.9575 0.6342 0.080 Uiso 1 1 calc R . . . .
C16 C 0.5161(4) 0.2565(3) -0.0434(2) 0.0664(11) Uani 1 1 d . . . . .
H16A H 0.4970 0.2069 -0.0941 0.100 Uiso 1 1 calc GR . . . .
H16B H 0.6062 0.2745 -0.0090 0.100 Uiso 1 1 calc GR . . . .
H16C H 0.5068 0.3197 -0.0519 0.100 Uiso 1 1 calc GR . . . .
C32 C 0.7996(4) 0.6030(3) 0.2286(3) 0.0712(12) Uani 1 1 d . . . . .
H32A H 0.7940 0.5827 0.1737 0.107 Uiso 1 1 calc GR . . . .
H32B H 0.8850 0.6109 0.2634 0.107 Uiso 1 1 calc GR . . . .
H32C H 0.7899 0.6693 0.2413 0.107 Uiso 1 1 calc GR . . . .
C19 C -0.0842(4) 0.3010(3) -0.0233(2) 0.0697(11) Uani 1 1 d . . . . .
H19A H -0.0162 0.3644 -0.0224 0.105 Uiso 1 1 calc GR . . . .
H19B H -0.1301 0.3195 0.0112 0.105 Uiso 1 1 calc GR . . . .
H19C H -0.1470 0.2643 -0.0771 0.105 Uiso 1 1 calc GR . . . .
C37 C 1.0799(4) 0.6147(3) 0.4534(2) 0.0690(11) Uani 1 1 d . . . . .
H37A H 1.0501 0.6638 0.4309 0.083 Uiso 1 1 calc R . . . .
H37B H 1.0025 0.5571 0.4524 0.083 Uiso 1 1 calc R . . . .
C38 C 1.1519(4) 0.5737(3) 0.4083(2) 0.0770(12) Uani 1 1 d . . . . .
H38A H 1.2007 0.6269 0.3880 0.092 Uiso 1 1 calc R . . . .
H38B H 1.0905 0.5107 0.3634 0.092 Uiso 1 1 calc R . . . .
C34 C 1.1703(4) 0.9041(4) 0.3814(2) 0.0726(12) Uani 1 1 d . . . . .
H34A H 1.2129 0.9462 0.3518 0.087 Uiso 1 1 calc R . . . .
H34B H 1.1171 0.8317 0.3461 0.087 Uiso 1 1 calc R . . . .
C47 C 1.5813(4) 1.0333(3) 0.7490(3) 0.0884(15) Uani 1 1 d . . . . .
H47A H 1.6739 1.0437 0.7582 0.106 Uiso 1 1 calc R . . . .
H47B H 1.5775 1.1022 0.7651 0.106 Uiso 1 1 calc R . . . .
C46 C 1.5258(5) 0.9663(4) 0.7948(2) 0.0957(16) Uani 1 1 d . . . . .
H46A H 1.4749 0.9953 0.8210 0.115 Uiso 1 1 calc R . . . .
H46B H 1.5967 0.9605 0.8352 0.115 Uiso 1 1 calc R . . . .
Li1 Li 1.2156(6) 0.8171(4) 0.5859(3) 0.0477(13) Uani 1 1 d . . . . .
C5 C 0.3697(3) 0.3267(2) 0.37008(15) 0.0321(6) Uani 1 1 d . . . . .
H5 H 0.4047 0.3620 0.4250 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2944(3) 0.2186(2) 0.34290(16) 0.0354(7) Uani 1 1 d . . . . .
H4 H 0.2791 0.1816 0.3791 0.042 Uiso 1 1 calc R . . . .


_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 C24 2.136(3) . ?
Co1 N1 1.906(2) . ?
Co1 C21 2.020(3) . ?
Co1 C22 2.111(3) . ?
Co1 C26 2.086(3) . ?
Co1 C23 2.139(3) . ?
Co1 C1 1.864(2) . ?
Co1 C25 2.132(3) . ?
Co2 Cl1 2.2480(9) . ?
Co2 Cl3 2.2484(8) . ?
Co2 Cl2 2.2516(9) . ?
Co2 N2 2.079(2) . ?
C24 C23 1.402(4) . ?
C24 C25 1.403(4) . ?
N2 C21 1.437(3) . ?
N2 C7 1.294(3) . ?
O2 C44 1.427(4) . ?
O2 C41 1.434(4) . ?
O2 Li1 1.914(6) . ?
N1 C8 1.315(3) . ?
N1 C9 1.446(3) . ?
C21 C22 1.432(4) . ?
C21 C26 1.434(4) . ?
C36 O4 1.427(4) . ?
C36 C35 1.504(4) . ?
O1 C45 1.408(4) . ?
O1 C48 1.424(4) . ?
O1 Li1 1.903(6) . ?
O3 C40 1.433(4) . ?
O3 C37 1.437(4) . ?
O3 Li1 1.951(6) . ?
O4 C33 1.436(4) . ?
O4 Li1 1.898(6) . ?
C8 C2 1.423(3) . ?
C7 C6 1.446(4) . ?
C2 C3 1.393(3) . ?
C2 C1 1.414(3) . ?
C30 C22 1.515(4) . ?
C30 C31 1.521(4) . ?
C30 C32 1.520(4) . ?
C22 C23 1.403(4) . ?
C3 C4 1.388(4) . ?
C6 C1 1.417(3) . ?
C6 C5 1.405(3) . ?
C26 C27 1.515(4) . ?
C26 C25 1.413(4) . ?
C15 C10 1.512(4) . ?
C15 C17 1.526(4) . ?
C15 C16 1.531(4) . ?
C14 C9 1.397(4) . ?
C14 C18 1.519(5) . ?
C14 C13 1.398(4) . ?
C9 C10 1.402(4) . ?
C27 C28 1.527(4) . ?
C27 C29 1.525(4) . ?
C10 C11 1.395(4) . ?
C18 C20 1.531(4) . ?
C18 C19 1.537(5) . ?
C45 C46 1.484(6) . ?
C11 C12 1.366(5) . ?
C40 C39 1.486(5) . ?
C42 C43 1.523(5) . ?
C42 C41 1.498(5) . ?
C13 C12 1.376(5) . ?
C43 C44 1.510(4) . ?
C39 C38 1.505(5) . ?
C33 C34 1.483(5) . ?
C35 C34 1.482(5) . ?
C48 C47 1.474(5) . ?
C37 C38 1.460(5) . ?
C47 C46 1.470(6) . ?
C5 C4 1.379(4) . ?

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
C24 Co1 C23 38.29(11) . . ?
N1 Co1 C24 101.63(10) . . ?
N1 Co1 C21 174.38(9) . . ?
N1 Co1 C22 142.21(10) . . ?
N1 Co1 C26 140.28(10) . . ?
N1 Co1 C23 113.76(10) . . ?
N1 Co1 C25 112.35(10) . . ?
C21 Co1 C24 83.94(10) . . ?
C21 Co1 C22 40.48(10) . . ?
C21 Co1 C26 40.83(11) . . ?
C21 Co1 C23 71.13(10) . . ?
C21 Co1 C25 71.56(11) . . ?
C22 Co1 C24 70.15(11) . . ?
C22 Co1 C23 38.55(10) . . ?
C22 Co1 C25 84.52(11) . . ?
C26 Co1 C24 70.77(11) . . ?
C26 Co1 C22 73.63(11) . . ?
C26 Co1 C23 84.86(11) . . ?
C26 Co1 C25 39.13(10) . . ?
C1 Co1 C24 175.18(11) . . ?
C1 Co1 N1 83.00(10) . . ?
C1 Co1 C21 91.41(11) . . ?
C1 Co1 C22 107.01(11) . . ?
C1 Co1 C26 104.82(11) . . ?
C1 Co1 C23 140.82(12) . . ?
C1 Co1 C25 138.52(11) . . ?
C25 Co1 C24 38.38(11) . . ?
C25 Co1 C23 69.88(12) . . ?
Cl1 Co2 Cl3 113.37(4) . . ?
Cl1 Co2 Cl2 110.88(3) . . ?
Cl3 Co2 Cl2 116.92(4) . . ?
N2 Co2 Cl1 105.62(6) . . ?
N2 Co2 Cl3 107.26(6) . . ?
N2 Co2 Cl2 101.35(7) . . ?
C23 C24 Co1 70.96(15) . . ?
C23 C24 C25 121.4(3) . . ?
C25 C24 Co1 70.64(15) . . ?
C21 N2 Co2 120.35(15) . . ?
C7 N2 Co2 119.43(17) . . ?
C7 N2 C21 120.2(2) . . ?
C44 O2 C41 104.7(2) . . ?
C44 O2 Li1 128.2(3) . . ?
C41 O2 Li1 126.9(3) . . ?
C8 N1 Co1 116.08(17) . . ?
C8 N1 C9 118.4(2) . . ?
C9 N1 Co1 125.25(16) . . ?
N2 C21 Co1 127.99(17) . . ?
C22 C21 Co1 73.18(15) . . ?
C22 C21 N2 118.4(2) . . ?
C22 C21 C26 122.7(2) . . ?
C26 C21 Co1 72.05(15) . . ?
C26 C21 N2 118.9(2) . . ?
O4 C36 C35 106.0(3) . . ?
C45 O1 C48 107.8(3) . . ?
C45 O1 Li1 124.4(3) . . ?
C48 O1 Li1 126.6(3) . . ?
C40 O3 C37 108.6(3) . . ?
C40 O3 Li1 122.3(3) . . ?
C37 O3 Li1 120.2(3) . . ?
C36 O4 C33 107.0(2) . . ?
C36 O4 Li1 122.9(2) . . ?
C33 O4 Li1 130.1(3) . . ?
N1 C8 C2 114.2(2) . . ?
N2 C7 C6 129.2(2) . . ?
C3 C2 C8 125.8(2) . . ?
C3 C2 C1 122.1(2) . . ?
C1 C2 C8 112.1(2) . . ?
C22 C30 C31 112.9(3) . . ?
C22 C30 C32 110.7(3) . . ?
C32 C30 C31 110.2(3) . . ?
C21 C22 Co1 66.34(14) . . ?
C21 C22 C30 121.8(2) . . ?
C30 C22 Co1 133.10(19) . . ?
C23 C22 Co1 71.80(16) . . ?
C23 C22 C21 117.3(3) . . ?
C23 C22 C30 120.9(3) . . ?
C4 C3 C2 119.8(2) . . ?
C1 C6 C7 122.9(2) . . ?
C5 C6 C7 117.5(2) . . ?
C5 C6 C1 119.6(2) . . ?
C21 C26 Co1 67.12(15) . . ?
C21 C26 C27 121.7(2) . . ?
C27 C26 Co1 132.20(19) . . ?
C25 C26 Co1 72.19(16) . . ?
C25 C26 C21 117.1(3) . . ?
C25 C26 C27 121.2(3) . . ?
C24 C23 Co1 70.74(16) . . ?
C24 C23 C22 120.9(3) . . ?
C22 C23 Co1 69.65(15) . . ?
C10 C15 C17 111.6(3) . . ?
C10 C15 C16 113.2(3) . . ?
C17 C15 C16 109.3(3) . . ?
C2 C1 Co1 114.55(18) . . ?
C2 C1 C6 117.2(2) . . ?
C6 C1 Co1 128.22(19) . . ?
C9 C14 C18 122.1(2) . . ?
C9 C14 C13 118.3(3) . . ?
C13 C14 C18 119.7(3) . . ?
C14 C9 N1 118.4(3) . . ?
C14 C9 C10 121.9(3) . . ?
C10 C9 N1 119.6(3) . . ?
C26 C27 C28 113.6(2) . . ?
C26 C27 C29 109.2(2) . . ?
C29 C27 C28 110.8(3) . . ?
C24 C25 Co1 70.97(16) . . ?
C24 C25 C26 120.5(3) . . ?
C26 C25 Co1 68.67(15) . . ?
C9 C10 C15 121.3(3) . . ?
C11 C10 C15 121.5(3) . . ?
C11 C10 C9 117.2(3) . . ?
C14 C18 C20 111.5(3) . . ?
C14 C18 C19 112.8(3) . . ?
C20 C18 C19 109.9(3) . . ?
O1 C45 C46 105.3(3) . . ?
C12 C11 C10 121.6(3) . . ?
O3 C40 C39 107.5(3) . . ?
C41 C42 C43 105.1(3) . . ?
C12 C13 C14 120.3(3) . . ?
C44 C43 C42 103.2(3) . . ?
O2 C44 C43 105.0(3) . . ?
O2 C41 C42 106.1(3) . . ?
C40 C39 C38 103.6(3) . . ?
C11 C12 C13 120.7(3) . . ?
O4 C33 C34 104.2(3) . . ?
C34 C35 C36 105.8(3) . . ?
O1 C48 C47 106.6(3) . . ?
O3 C37 C38 105.4(3) . . ?
C37 C38 C39 104.2(3) . . ?
C35 C34 C33 104.3(3) . . ?
C46 C47 C48 106.4(3) . . ?
C47 C46 C45 104.5(3) . . ?
O2 Li1 O3 106.1(3) . . ?
O1 Li1 O2 102.5(3) . . ?
O1 Li1 O3 109.6(3) . . ?
O4 Li1 O2 119.2(3) . . ?
O4 Li1 O1 108.0(3) . . ?
O4 Li1 O3 110.8(3) . . ?
C4 C5 C6 121.9(2) . . ?
C5 C4 C3 119.4(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_1d-CoCl2
_database_code_depnum_ccdc_archive 'CCDC 1973718'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University 
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H78 Br0.6 Cl3.4 Co3 N4'
_chemical_formula_sum            'C64 H78 Br0.60 Cl3.41 Co3 N4'
_chemical_formula_weight         1248.34
_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'
Br Br -0.2901 2.4595 '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      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                   11.4692(8)
_cell_length_b                   15.6632(11)
_cell_length_c                   21.5144(15)
_cell_angle_alpha                70.3670(10)
_cell_angle_beta                 80.8620(10)
_cell_angle_gamma                69.8850(10)
_cell_volume                     3414.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5804
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1299
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21693
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         1.453
_diffrn_ambient_temperature      184.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                9732
_reflns_number_total             13146
_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 v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    ?
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         13146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      0.981
_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)+(0.0748P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl3)=1-FVAR(1)
 Sof(Br2)=FVAR(1)
 Sof(Cl4)=1-FVAR(2)
 Sof(Br3)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C59(H59), C50(H50), C47(H47), C27(H27), C62(H62), C18(H18), C15(H15), C30(H30)
3.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C8(H8), C43(H43), C36(H36), C55(H55), C45(H45), C40(H40), C44(H44),
 C37(H37), C35(H35), C56(H56), C57(H57), C4(H4), C24(H24), C7(H7), C13(H13),
 C5(H5), C11(H11), C3(H3), C25(H25), C23(H23), C12(H12)
3.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C61(H61A,H61B,H61C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C60(H60A,H60B,H60C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C17(H17A,
 H17B,H17C), C48(H48A,H48B,H48C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.8919(5) 0.6208(5) 0.6014(3) 0.0368(17) Uani 0.337(2) 1 d . . P A 1
Cl3 Cl 0.8947(6) 0.6225(5) 0.5992(4) 0.0289(18) Uani 0.663(2) 1 d . . P A 2
Br3 Br 0.6174(14) 0.5264(10) 0.7151(6) 0.0283(13) Uani 0.267(2) 1 d . . P A 1
Cl4 Cl 0.6355(13) 0.5177(9) 0.7169(6) 0.0311(15) Uani 0.733(2) 1 d . . P A 2
C39 C 0.7540(3) 0.9087(2) 0.53931(15) 0.0314(7) Uani 1 1 d . . . . .
H39 H 0.6873 0.9552 0.5136 0.038 Uiso 1 1 calc R . . . .
C41 C 0.6064(3) 0.87215(19) 0.62279(15) 0.0287(7) Uani 1 1 d . . . . .
C53 C 1.1217(3) 0.6303(2) 0.72118(16) 0.0332(7) Uani 1 1 d . . . . .
C54 C 1.1979(3) 0.5382(2) 0.72033(16) 0.0350(7) Uani 1 1 d . . . . .
C59 C 1.2364(3) 0.5075(2) 0.65790(16) 0.0352(7) Uani 1 1 d . . . . .
H59 H 1.1864 0.5590 0.6212 0.042 Uiso 1 1 calc R . . . .
C49 C 0.5138(4) 0.7145(2) 0.55761(19) 0.0514(10) Uani 1 1 d . . . . .
H49A H 0.5356 0.6708 0.6019 0.077 Uiso 1 1 calc GR . . . .
H49B H 0.5475 0.6799 0.5250 0.077 Uiso 1 1 calc GR . . . .
H49C H 0.4231 0.7406 0.5556 0.077 Uiso 1 1 calc GR . . . .
C21 C 0.7096(3) 0.4630(2) 0.89981(14) 0.0327(7) Uani 1 1 d . . . . .
C8 C 0.5816(3) 0.3722(2) 0.90287(15) 0.0354(7) Uani 1 1 d . . . . .
H8 H 0.5380 0.3879 0.9410 0.042 Uiso 1 1 calc R . . . .
C43 C 0.4415(3) 0.9400(2) 0.69154(17) 0.0438(8) Uani 1 1 d . . . . .
H43 H 0.4124 0.9702 0.7252 0.053 Uiso 1 1 calc R . . . .
C36 C 1.0613(3) 0.9201(2) 0.44772(17) 0.0432(8) Uani 1 1 d . . . . .
H36 H 1.0966 0.9518 0.4073 0.052 Uiso 1 1 calc R . . . .
C34 C 1.0891(3) 0.8039(2) 0.55522(16) 0.0355(7) Uani 1 1 d . . . . .
C6 C 0.6141(4) 0.2481(2) 0.78191(18) 0.0455(9) Uani 1 1 d . . . . .
C50 C 0.6575(3) 0.9391(2) 0.70429(16) 0.0417(8) Uani 1 1 d . . . . .
H50 H 0.7427 0.8954 0.6981 0.050 Uiso 1 1 calc R . . . .
C55 C 1.2423(4) 0.4735(3) 0.78018(18) 0.0507(9) Uani 1 1 d . . . . .
H55 H 1.2937 0.4108 0.7814 0.061 Uiso 1 1 calc R . . . .
C9 C 0.8907(3) 0.2836(2) 0.67773(17) 0.0423(8) Uani 1 1 d . . . . .
C46 C 0.5241(3) 0.8487(2) 0.59402(15) 0.0319(7) Uani 1 1 d . . . . .
C45 C 0.3995(3) 0.8755(2) 0.61464(17) 0.0405(8) Uani 1 1 d . . . . .
H45 H 0.3413 0.8621 0.5954 0.049 Uiso 1 1 calc R . . . .
C42 C 0.5684(3) 0.9155(2) 0.67247(16) 0.0351(7) Uani 1 1 d . . . . .
C40 C 1.1467(3) 0.7324(2) 0.61415(16) 0.0353(7) Uani 1 1 d . . . . .
H40 H 1.2341 0.7095 0.6183 0.042 Uiso 1 1 calc R . . . .
C61 C 1.3734(3) 0.4973(3) 0.63878(19) 0.0493(9) Uani 1 1 d . . . . .
H61A H 1.3889 0.5565 0.6354 0.074 Uiso 1 1 calc GR . . . .
H61B H 1.3944 0.4847 0.5961 0.074 Uiso 1 1 calc GR . . . .
H61C H 1.4249 0.4443 0.6725 0.074 Uiso 1 1 calc GR . . . .
C26 C 0.6298(3) 0.5553(2) 0.89467(15) 0.0368(8) Uani 1 1 d . . . . .
C44 C 0.3582(3) 0.9213(2) 0.66242(18) 0.0467(9) Uani 1 1 d . . . . .
H44 H 0.2723 0.9400 0.6752 0.056 Uiso 1 1 calc R . . . .
C47 C 0.5684(3) 0.7957(2) 0.54248(16) 0.0375(8) Uani 1 1 d . . . . .
H47 H 0.6609 0.7677 0.5434 0.045 Uiso 1 1 calc R . . . .
C37 C 0.9324(3) 0.9421(2) 0.45619(16) 0.0406(8) Uani 1 1 d . . . . .
H37 H 0.8801 0.9886 0.4223 0.049 Uiso 1 1 calc R . . . .
C35 C 1.1397(3) 0.8528(2) 0.49680(16) 0.0399(8) Uani 1 1 d . . . . .
H35 H 1.2271 0.8404 0.4904 0.048 Uiso 1 1 calc R . . . .
C1 C 0.6250(3) 0.3042(2) 0.81807(16) 0.0351(7) Uani 1 1 d . . . . .
C27 C 0.5037(3) 0.5954(2) 0.86442(16) 0.0375(8) Uani 1 1 d . . . . .
H27 H 0.4977 0.5500 0.8426 0.045 Uiso 1 1 calc R . . . .
C56 C 1.2139(4) 0.4979(3) 0.83819(18) 0.0546(10) Uani 1 1 d . . . . .
H56 H 1.2462 0.4524 0.8785 0.066 Uiso 1 1 calc R . . . .
C58 C 1.0933(3) 0.6568(2) 0.77899(17) 0.0409(8) Uani 1 1 d . . . . .
C62 C 1.0217(3) 0.7601(3) 0.77653(19) 0.0481(9) Uani 1 1 d . . . . .
H62 H 0.9630 0.7870 0.7400 0.058 Uiso 1 1 calc R . . . .
C28 C 0.4842(3) 0.6929(2) 0.81238(18) 0.0498(9) Uani 1 1 d . . . . .
H28A H 0.4802 0.7404 0.8336 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.4062 0.7115 0.7909 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.5536 0.6896 0.7793 0.075 Uiso 1 1 calc GR . . . .
C57 C 1.1386(4) 0.5883(3) 0.83742(18) 0.0520(10) Uani 1 1 d . . . . .
H57 H 1.1175 0.6040 0.8776 0.062 Uiso 1 1 calc R . . . .
C29 C 0.3987(3) 0.6029(3) 0.91849(18) 0.0520(9) Uani 1 1 d . . . . .
H29A H 0.4070 0.5395 0.9501 0.078 Uiso 1 1 calc GR . . . .
H29B H 0.3181 0.6283 0.8983 0.078 Uiso 1 1 calc GR . . . .
H29C H 0.4042 0.6457 0.9415 0.078 Uiso 1 1 calc GR . . . .
C22 C 0.8262(3) 0.4263(2) 0.92893(16) 0.0393(8) Uani 1 1 d . . . . .
C4 C 0.4424(4) 0.2166(2) 0.85487(19) 0.0522(10) Uani 1 1 d . . . . .
H4 H 0.3783 0.1876 0.8670 0.063 Uiso 1 1 calc R . . . .
C24 C 0.7795(4) 0.5760(3) 0.95091(19) 0.0567(10) Uani 1 1 d . . . . .
H24 H 0.8026 0.6148 0.9694 0.068 Uiso 1 1 calc R . . . .
C60 C 1.2119(4) 0.4146(2) 0.66441(19) 0.0500(9) Uani 1 1 d . . . . .
H60A H 1.2602 0.3627 0.7000 0.075 Uiso 1 1 calc GR . . . .
H60B H 1.2366 0.3992 0.6227 0.075 Uiso 1 1 calc GR . . . .
H60C H 1.1231 0.4225 0.6747 0.075 Uiso 1 1 calc GR . . . .
C51 C 0.6598(4) 1.0415(3) 0.6689(2) 0.0587(11) Uani 1 1 d . . . . .
H51A H 0.6819 1.0492 0.6219 0.088 Uiso 1 1 calc GR . . . .
H51B H 0.7215 1.0541 0.6884 0.088 Uiso 1 1 calc GR . . . .
H51C H 0.5776 1.0865 0.6740 0.088 Uiso 1 1 calc GR . . . .
C18 C 1.0327(4) 0.1717(2) 0.7711(2) 0.0578(11) Uani 1 1 d . . . . .
H18 H 0.9608 0.2014 0.7981 0.069 Uiso 1 1 calc R . . . .
C7 C 0.7127(4) 0.2425(2) 0.73128(18) 0.0485(9) Uani 1 1 d . . . . .
H7 H 0.7219 0.2061 0.7023 0.058 Uiso 1 1 calc R . . . .
C13 C 0.9658(4) 0.3221(3) 0.5653(2) 0.0637(11) Uani 1 1 d . . . . .
H13 H 0.9528 0.3535 0.5196 0.076 Uiso 1 1 calc R . . . .
C52 C 0.6310(4) 0.9229(3) 0.77808(18) 0.0629(11) Uani 1 1 d . . . . .
H52A H 0.5485 0.9654 0.7860 0.094 Uiso 1 1 calc GR . . . .
H52B H 0.6939 0.9364 0.7959 0.094 Uiso 1 1 calc GR . . . .
H52C H 0.6336 0.8564 0.7999 0.094 Uiso 1 1 calc GR . . . .
C17 C 0.6777(4) 0.3423(3) 0.5572(2) 0.0674(12) Uani 1 1 d . . . . .
H17A H 0.7272 0.3304 0.5176 0.101 Uiso 1 1 calc GR . . . .
H17B H 0.5929 0.3828 0.5451 0.101 Uiso 1 1 calc GR . . . .
H17C H 0.6752 0.2815 0.5896 0.101 Uiso 1 1 calc GR . . . .
C48 C 0.5356(4) 0.8618(3) 0.47248(17) 0.0540(10) Uani 1 1 d . . . . .
H48A H 0.5681 0.8252 0.4410 0.081 Uiso 1 1 calc GR . . . .
H48B H 0.5728 0.9131 0.4614 0.081 Uiso 1 1 calc GR . . . .
H48C H 0.4451 0.8893 0.4702 0.081 Uiso 1 1 calc GR . . . .
C5 C 0.5222(4) 0.2045(2) 0.8002(2) 0.0556(10) Uani 1 1 d . . . . .
H5 H 0.5135 0.1668 0.7757 0.067 Uiso 1 1 calc R . . . .
C11 C 1.1059(4) 0.2212(3) 0.6513(2) 0.0612(11) Uani 1 1 d . . . . .
H11 H 1.1882 0.1843 0.6641 0.073 Uiso 1 1 calc R . . . .
C31 C 1.0464(4) 0.3107(3) 0.9345(2) 0.0682(12) Uani 1 1 d . . . . .
H31A H 1.0682 0.3568 0.8946 0.102 Uiso 1 1 calc GR . . . .
H31B H 1.0944 0.2458 0.9339 0.102 Uiso 1 1 calc GR . . . .
H31C H 1.0656 0.3213 0.9736 0.102 Uiso 1 1 calc GR . . . .
C15 C 0.7370(4) 0.3928(3) 0.58726(19) 0.0580(11) Uani 1 1 d . . . . .
H15 H 0.6829 0.4059 0.6264 0.070 Uiso 1 1 calc R . . . .
C38 C 0.8823(3) 0.8945(2) 0.51527(15) 0.0323(7) Uani 1 1 d . . . . .
C3 C 0.4551(3) 0.2706(2) 0.89217(17) 0.0448(9) Uani 1 1 d . . . . .
H3 H 0.4018 0.2771 0.9300 0.054 Uiso 1 1 calc R . . . .
C30 C 0.9072(3) 0.3238(3) 0.93692(17) 0.0451(9) Uani 1 1 d . . . . .
H30 H 0.8928 0.3066 0.8987 0.054 Uiso 1 1 calc R . . . .
C14 C 0.8651(4) 0.3321(3) 0.61124(18) 0.0489(9) Uani 1 1 d . . . . .
C25 C 0.6686(4) 0.6106(3) 0.92087(17) 0.0468(9) Uani 1 1 d . . . . .
H25 H 0.6170 0.6739 0.9179 0.056 Uiso 1 1 calc R . . . .
C23 C 0.8584(4) 0.4844(3) 0.95449(18) 0.0520(10) Uani 1 1 d . . . . .
H23 H 0.9356 0.4616 0.9748 0.062 Uiso 1 1 calc R . . . .
C10 C 1.0087(4) 0.2283(2) 0.69919(18) 0.0475(9) Uani 1 1 d . . . . .
C32 C 0.8667(4) 0.2553(3) 1.00018(19) 0.0657(12) Uani 1 1 d . . . . .
H32A H 0.8729 0.2734 1.0386 0.099 Uiso 1 1 calc GR . . . .
H32B H 0.9210 0.1899 1.0049 0.099 Uiso 1 1 calc GR . . . .
H32C H 0.7806 0.2592 0.9972 0.099 Uiso 1 1 calc GR . . . .
C16 C 0.7348(5) 0.4882(3) 0.5371(2) 0.0741(13) Uani 1 1 d . . . . .
H16A H 0.7840 0.4778 0.4971 0.111 Uiso 1 1 calc GR . . . .
H16B H 0.7700 0.5224 0.5558 0.111 Uiso 1 1 calc GR . . . .
H16C H 0.6488 0.5261 0.5258 0.111 Uiso 1 1 calc GR . . . .
C19 C 1.1500(4) 0.1736(3) 0.7948(2) 0.0768(14) Uani 1 1 d . . . . .
H19A H 1.2234 0.1377 0.7735 0.115 Uiso 1 1 calc GR . . . .
H19B H 1.1525 0.1446 0.8429 0.115 Uiso 1 1 calc GR . . . .
H19C H 1.1495 0.2398 0.7833 0.115 Uiso 1 1 calc GR . . . .
C12 C 1.0832(4) 0.2674(3) 0.5856(2) 0.0701(13) Uani 1 1 d . . . . .
H12 H 1.1503 0.2613 0.5535 0.084 Uiso 1 1 calc R . . . .
C63 C 0.9454(4) 0.7707(3) 0.8391(2) 0.0764(14) Uani 1 1 d . . . . .
H63A H 0.8887 0.7325 0.8498 0.115 Uiso 1 1 calc GR . . . .
H63B H 0.8971 0.8379 0.8327 0.115 Uiso 1 1 calc GR . . . .
H63C H 1.0008 0.7485 0.8755 0.115 Uiso 1 1 calc GR . . . .
C64 C 1.1125(4) 0.8183(3) 0.7586(3) 0.0871(17) Uani 1 1 d . . . . .
H64A H 1.1696 0.7952 0.7943 0.131 Uiso 1 1 calc GR . . . .
H64B H 1.0658 0.8858 0.7524 0.131 Uiso 1 1 calc GR . . . .
H64C H 1.1601 0.8111 0.7176 0.131 Uiso 1 1 calc GR . . . .
C20 C 1.0342(6) 0.0688(3) 0.7838(3) 0.1035(19) Uani 1 1 d . . . . .
H20A H 0.9595 0.0696 0.7666 0.155 Uiso 1 1 calc GR . . . .
H20B H 1.0356 0.0359 0.8315 0.155 Uiso 1 1 calc GR . . . .
H20C H 1.1083 0.0353 0.7616 0.155 Uiso 1 1 calc GR . . . .
C33 C 0.9601(3) 0.8244(2) 0.56374(15) 0.0292(7) Uani 1 1 d . . . . .
Cl2 Cl 0.79881(7) 0.68634(5) 0.74194(3) 0.02870(17) Uani 1 1 d . . . . .
Cl1 Cl 0.92356(7) 0.41565(5) 0.77000(4) 0.03152(18) Uani 1 1 d . . . . .
Co1 Co 0.74641(4) 0.36352(3) 0.79197(2) 0.03078(12) Uani 1 1 d . . . . .
Co2 Co 0.89106(4) 0.75776(3) 0.63986(2) 0.02702(11) Uani 1 1 d . . . . .
Co3 Co 0.80935(4) 0.56151(3) 0.70603(2) 0.03019(12) Uani 1 1 d . . . . .
N1 N 0.7885(3) 0.28978(18) 0.72738(13) 0.0400(7) Uani 1 1 d . . . . .
N2 N 0.6758(2) 0.40089(17) 0.87426(12) 0.0310(6) Uani 1 1 d . . . . .
N3 N 0.7350(2) 0.85441(16) 0.59811(12) 0.0276(5) Uani 1 1 d . . . . .
N4 N 1.0706(2) 0.70186(17) 0.66080(13) 0.0322(6) Uani 1 1 d . . . . .
C2 C 0.5472(3) 0.3147(2) 0.87276(15) 0.0334(7) 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
Br2 Co2 2.541(6) . ?
Br2 Co3 2.312(7) . ?
Cl3 Co2 2.536(7) . ?
Cl3 Co3 2.367(8) . ?
Br3 Co1 2.604(14) . ?
Br3 Co3 2.411(15) . ?
Cl4 Co1 2.444(12) . ?
Cl4 Co3 2.277(14) . ?
C39 C38 1.447(4) . ?
C39 N3 1.299(4) . ?
C41 C46 1.409(4) . ?
C41 C42 1.389(4) . ?
C41 N3 1.451(4) . ?
C53 C54 1.410(4) . ?
C53 C58 1.397(4) . ?
C53 N4 1.449(4) . ?
C54 C59 1.527(4) . ?
C54 C55 1.386(5) . ?
C59 C61 1.526(4) . ?
C59 C60 1.532(4) . ?
C49 C47 1.523(4) . ?
C21 C26 1.399(4) . ?
C21 C22 1.416(4) . ?
C21 N2 1.444(4) . ?
C8 N2 1.298(4) . ?
C8 C2 1.450(4) . ?
C43 C42 1.402(5) . ?
C43 C44 1.377(5) . ?
C36 C37 1.394(5) . ?
C36 C35 1.391(5) . ?
C34 C40 1.450(4) . ?
C34 C35 1.389(4) . ?
C34 C33 1.397(4) . ?
C6 C1 1.400(4) . ?
C6 C7 1.442(5) . ?
C6 C5 1.384(5) . ?
C50 C42 1.518(4) . ?
C50 C51 1.534(5) . ?
C50 C52 1.518(5) . ?
C55 C56 1.384(5) . ?
C9 C14 1.400(5) . ?
C9 C10 1.385(5) . ?
C9 N1 1.455(4) . ?
C46 C45 1.388(4) . ?
C46 C47 1.525(4) . ?
C45 C44 1.379(5) . ?
C40 N4 1.298(4) . ?
C26 C27 1.519(4) . ?
C26 C25 1.392(4) . ?
C47 C48 1.531(5) . ?
C37 C38 1.388(4) . ?
C1 Co1 1.845(3) . ?
C1 C2 1.380(4) . ?
C27 C28 1.527(4) . ?
C27 C29 1.539(5) . ?
C56 C57 1.378(5) . ?
C58 C62 1.528(5) . ?
C58 C57 1.385(5) . ?
C62 C63 1.511(5) . ?
C62 C64 1.534(5) . ?
C22 C30 1.519(5) . ?
C22 C23 1.378(5) . ?
C4 C5 1.395(5) . ?
C4 C3 1.401(5) . ?
C24 C25 1.371(5) . ?
C24 C23 1.393(5) . ?
C18 C10 1.516(5) . ?
C18 C19 1.527(6) . ?
C18 C20 1.535(5) . ?
C7 N1 1.300(4) . ?
C13 C14 1.397(5) . ?
C13 C12 1.370(6) . ?
C17 C15 1.536(5) . ?
C11 C10 1.394(5) . ?
C11 C12 1.374(6) . ?
C31 C30 1.533(5) . ?
C15 C14 1.510(5) . ?
C15 C16 1.516(6) . ?
C38 C33 1.393(4) . ?
C3 C2 1.391(4) . ?
C30 C32 1.542(5) . ?
C33 Co2 1.846(3) . ?
Cl2 Co2 2.3705(8) . ?
Cl2 Co3 2.2927(8) . ?
Cl1 Co1 2.3653(8) . ?
Cl1 Co3 2.2871(8) . ?
Co1 N1 1.995(3) . ?
Co1 N2 2.012(2) . ?
Co2 N3 2.008(2) . ?
Co2 N4 2.000(3) . ?

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
Co3 Br2 Co2 85.93(18) . . ?
Co3 Cl3 Co2 84.9(2) . . ?
Co3 Br3 Co1 81.9(5) . . ?
Co3 Cl4 Co1 88.2(5) . . ?
N3 C39 C38 116.3(3) . . ?
C46 C41 N3 119.3(3) . . ?
C42 C41 C46 122.6(3) . . ?
C42 C41 N3 118.1(3) . . ?
C54 C53 N4 120.4(3) . . ?
C58 C53 C54 122.3(3) . . ?
C58 C53 N4 117.3(3) . . ?
C53 C54 C59 124.1(3) . . ?
C55 C54 C53 116.9(3) . . ?
C55 C54 C59 118.9(3) . . ?
C54 C59 C60 113.1(3) . . ?
C61 C59 C54 110.4(3) . . ?
C61 C59 C60 109.8(3) . . ?
C26 C21 C22 122.6(3) . . ?
C26 C21 N2 120.4(3) . . ?
C22 C21 N2 117.0(3) . . ?
N2 C8 C2 115.5(3) . . ?
C44 C43 C42 121.2(3) . . ?
C35 C36 C37 121.8(3) . . ?
C35 C34 C40 131.5(3) . . ?
C35 C34 C33 119.1(3) . . ?
C33 C34 C40 109.4(3) . . ?
C1 C6 C7 109.4(3) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 130.8(3) . . ?
C42 C50 C51 110.7(3) . . ?
C52 C50 C42 113.5(3) . . ?
C52 C50 C51 110.8(3) . . ?
C56 C55 C54 121.7(3) . . ?
C14 C9 N1 118.9(3) . . ?
C10 C9 C14 123.5(3) . . ?
C10 C9 N1 117.6(3) . . ?
C41 C46 C47 122.1(3) . . ?
C45 C46 C41 117.3(3) . . ?
C45 C46 C47 120.6(3) . . ?
C44 C45 C46 121.4(3) . . ?
C41 C42 C43 117.3(3) . . ?
C41 C42 C50 122.6(3) . . ?
C43 C42 C50 120.1(3) . . ?
N4 C40 C34 115.4(3) . . ?
C21 C26 C27 123.3(3) . . ?
C25 C26 C21 116.9(3) . . ?
C25 C26 C27 119.7(3) . . ?
C43 C44 C45 120.1(3) . . ?
C49 C47 C46 111.5(3) . . ?
C49 C47 C48 108.6(3) . . ?
C46 C47 C48 112.3(3) . . ?
C38 C37 C36 118.5(3) . . ?
C34 C35 C36 119.5(3) . . ?
C6 C1 Co1 119.0(3) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 Co1 120.2(2) . . ?
C26 C27 C28 113.2(3) . . ?
C26 C27 C29 110.4(3) . . ?
C28 C27 C29 109.1(3) . . ?
C57 C56 C55 119.9(3) . . ?
C53 C58 C62 120.5(3) . . ?
C57 C58 C53 118.0(3) . . ?
C57 C58 C62 121.4(3) . . ?
C58 C62 C64 109.4(3) . . ?
C63 C62 C58 114.1(3) . . ?
C63 C62 C64 111.0(3) . . ?
C56 C57 C58 121.1(3) . . ?
C21 C22 C30 121.0(3) . . ?
C23 C22 C21 117.4(3) . . ?
C23 C22 C30 121.3(3) . . ?
C5 C4 C3 121.1(3) . . ?
C25 C24 C23 120.3(3) . . ?
C10 C18 C19 114.0(4) . . ?
C10 C18 C20 110.1(4) . . ?
C19 C18 C20 111.1(4) . . ?
N1 C7 C6 116.5(3) . . ?
C12 C13 C14 120.7(4) . . ?
C6 C5 C4 119.4(3) . . ?
C12 C11 C10 120.4(4) . . ?
C14 C15 C17 112.7(3) . . ?
C14 C15 C16 113.2(4) . . ?
C16 C15 C17 108.2(3) . . ?
C37 C38 C39 130.0(3) . . ?
C37 C38 C33 120.2(3) . . ?
C33 C38 C39 109.6(3) . . ?
C2 C3 C4 118.8(3) . . ?
C22 C30 C31 113.0(3) . . ?
C22 C30 C32 110.7(3) . . ?
C31 C30 C32 111.7(3) . . ?
C9 C14 C15 124.0(3) . . ?
C13 C14 C9 116.7(4) . . ?
C13 C14 C15 119.3(4) . . ?
C24 C25 C26 121.7(3) . . ?
C22 C23 C24 120.9(4) . . ?
C9 C10 C18 122.4(3) . . ?
C9 C10 C11 117.4(4) . . ?
C11 C10 C18 120.2(4) . . ?
C13 C12 C11 121.4(4) . . ?
C34 C33 Co2 119.9(2) . . ?
C38 C33 C34 120.9(3) . . ?
C38 C33 Co2 119.3(2) . . ?
Co3 Cl2 Co2 90.50(3) . . ?
Co3 Cl1 Co1 89.97(3) . . ?
C1 Co1 Br3 99.0(3) . . ?
C1 Co1 Cl4 101.8(3) . . ?
C1 Co1 Cl1 170.43(10) . . ?
C1 Co1 N1 80.87(13) . . ?
C1 Co1 N2 79.91(12) . . ?
Cl1 Co1 Br3 90.5(3) . . ?
Cl1 Co1 Cl4 87.7(3) . . ?
N1 Co1 Br3 97.7(3) . . ?
N1 Co1 Cl4 97.0(3) . . ?
N1 Co1 Cl1 98.01(9) . . ?
N1 Co1 N2 159.30(11) . . ?
N2 Co1 Br3 92.8(3) . . ?
N2 Co1 Cl4 94.4(3) . . ?
N2 Co1 Cl1 99.65(7) . . ?
C33 Co2 Br2 98.27(18) . . ?
C33 Co2 Cl3 97.0(2) . . ?
C33 Co2 Cl2 173.78(9) . . ?
C33 Co2 N3 80.54(12) . . ?
C33 Co2 N4 80.02(12) . . ?
Cl2 Co2 Br2 87.90(15) . . ?
Cl2 Co2 Cl3 89.16(18) . . ?
N3 Co2 Br2 98.31(15) . . ?
N3 Co2 Cl3 98.29(17) . . ?
N3 Co2 Cl2 97.89(7) . . ?
N4 Co2 Br2 93.91(15) . . ?
N4 Co2 Cl3 93.53(16) . . ?
N4 Co2 Cl2 100.41(8) . . ?
N4 Co2 N3 158.31(10) . . ?
Br2 Co3 Br3 118.1(3) . . ?
Cl4 Co3 Cl3 119.6(3) . . ?
Cl4 Co3 Cl2 118.7(3) . . ?
Cl4 Co3 Cl1 93.8(3) . . ?
Cl2 Co3 Br2 95.59(16) . . ?
Cl2 Co3 Cl3 95.35(17) . . ?
Cl2 Co3 Br3 115.8(4) . . ?
Cl1 Co3 Br2 117.09(14) . . ?
Cl1 Co3 Cl3 117.01(15) . . ?
Cl1 Co3 Br3 97.5(3) . . ?
Cl1 Co3 Cl2 114.10(3) . . ?
C9 N1 Co1 128.3(2) . . ?
C7 N1 C9 117.7(3) . . ?
C7 N1 Co1 114.0(2) . . ?
C21 N2 Co1 127.32(19) . . ?
C8 N2 C21 117.9(3) . . ?
C8 N2 Co1 114.4(2) . . ?
C39 N3 C41 115.7(2) . . ?
C39 N3 Co2 113.8(2) . . ?
C41 N3 Co2 130.46(19) . . ?
C53 N4 Co2 126.4(2) . . ?
C40 N4 C53 118.5(3) . . ?
C40 N4 Co2 115.2(2) . . ?
C1 C2 C8 109.8(3) . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 C8 129.9(3) . . ?

_smtbx_masks_special_details     ?
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 -0.609 0.000 0.000 487.1 94.8 ?
2 0.433 0.252 0.649 29.4 0.0 ?
3 0.567 0.748 0.351 29.4 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
