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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_usu_lb10
_database_code_depnum_ccdc_archive 'CCDC 2201201'
loop_
_audit_author_name
_audit_author_address
'Orion Berryman'
;University of Montana
United States of America
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
steve.anderson@usu.edu
josiahelsberg@gmail.com
lisa.berreau@usu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H26 Cl Co N4 O2, Cl O4, C4 H10 O'
_chemical_formula_sum            'C39 H36 Cl2 Co N4 O7'
_chemical_formula_weight         802.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.3963(6)
_cell_length_b                   12.6001(7)
_cell_length_c                   14.2773(7)
_cell_angle_alpha                73.724(2)
_cell_angle_beta                 86.205(2)
_cell_angle_gamma                69.356(2)
_cell_volume                     1840.40(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.116
_cell_measurement_theta_min      2.974
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.5628
_exptl_absorpt_correction_T_min  0.5020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0521 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.8920. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            87249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.149
_diffrn_reflns_theta_min         2.975
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7174
_reflns_number_total             8151
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (BRUKER-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (BRUKER-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+2.7193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35)
1.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.10928(2) 0.66058(2) 0.72393(2) 0.01575(8) Uani 1 1 d . . . . .
Cl1 Cl 0.58215(5) 0.47884(5) 0.70026(5) 0.03723(16) Uani 1 1 d . . . . .
O1 O 0.25068(13) 0.52469(13) 0.81266(10) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.24722(14) 0.72237(13) 0.66050(11) 0.0210(3) Uani 1 1 d . . . . .
N1 N -0.01825(16) 0.79648(15) 0.61393(12) 0.0182(3) Uani 1 1 d . . . . .
N2 N 0.12058(16) 0.57930(15) 0.61015(13) 0.0190(3) Uani 1 1 d . . . . .
N3 N 0.06585(16) 0.75694(15) 0.82898(12) 0.0179(3) Uani 1 1 d . . . . .
N4 N -0.02002(16) 0.59316(15) 0.81325(12) 0.0192(4) Uani 1 1 d . . . . .
C1 C -0.0886(2) 0.90428(19) 0.62139(16) 0.0231(4) Uani 1 1 d . . . . .
H1 H -0.0888 0.9208 0.6824 0.028 Uiso 1 1 calc R . . . .
C2 C -0.1609(2) 0.9928(2) 0.54398(17) 0.0274(5) Uani 1 1 d . . . . .
H2 H -0.2091 1.0683 0.5516 0.033 Uiso 1 1 calc R . . . .
C3 C -0.1613(2) 0.9683(2) 0.45532(17) 0.0283(5) Uani 1 1 d . . . . .
H3 H -0.2103 1.0269 0.4011 0.034 Uiso 1 1 calc R . . . .
C4 C -0.0892(2) 0.8572(2) 0.44683(16) 0.0253(5) Uani 1 1 d . . . . .
H4 H -0.0883 0.8386 0.3867 0.030 Uiso 1 1 calc R . . . .
C5 C -0.01814(19) 0.77327(18) 0.52729(15) 0.0184(4) Uani 1 1 d . . . . .
C6 C 0.06287(18) 0.65220(18) 0.52428(15) 0.0180(4) Uani 1 1 d . . . . .
C7 C 0.0797(2) 0.6148(2) 0.43964(16) 0.0240(4) Uani 1 1 d . . . . .
H7 H 0.0382 0.6666 0.3798 0.029 Uiso 1 1 calc R . . . .
C8 C 0.1578(2) 0.5006(2) 0.44438(17) 0.0281(5) Uani 1 1 d . . . . .
H8 H 0.1719 0.4739 0.3873 0.034 Uiso 1 1 calc R . . . .
C9 C 0.2152(2) 0.4257(2) 0.53244(18) 0.0281(5) Uani 1 1 d . . . . .
H9 H 0.2677 0.3466 0.5372 0.034 Uiso 1 1 calc R . . . .
C10 C 0.1943(2) 0.4685(2) 0.61364(17) 0.0248(5) Uani 1 1 d . . . . .
H10 H 0.2339 0.4174 0.6743 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1179(2) 0.83532(19) 0.83500(16) 0.0215(4) Uani 1 1 d . . . . .
H11 H 0.1716 0.8561 0.7850 0.026 Uiso 1 1 calc R . . . .
C12 C 0.0964(2) 0.8872(2) 0.91130(17) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.1350 0.9420 0.9139 0.031 Uiso 1 1 calc R . . . .
C13 C 0.0175(2) 0.8575(2) 0.98351(17) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.0019 0.8909 1.0370 0.034 Uiso 1 1 calc R . . . .
C14 C -0.0386(2) 0.7786(2) 0.97714(16) 0.0258(5) Uani 1 1 d . . . . .
H14 H -0.0942 0.7583 1.0256 0.031 Uiso 1 1 calc R . . . .
C15 C -0.01262(19) 0.72915(18) 0.89892(15) 0.0191(4) Uani 1 1 d . . . . .
C16 C -0.06468(19) 0.64101(19) 0.88770(15) 0.0200(4) Uani 1 1 d . . . . .
C17 C -0.1520(2) 0.6072(2) 0.95036(17) 0.0270(5) Uani 1 1 d . . . . .
H17 H -0.1821 0.6418 1.0024 0.032 Uiso 1 1 calc R . . . .
C18 C -0.1943(2) 0.5226(2) 0.93589(18) 0.0335(6) Uani 1 1 d . . . . .
H18 H -0.2549 0.4994 0.9772 0.040 Uiso 1 1 calc R . . . .
C19 C -0.1475(2) 0.4723(2) 0.86059(18) 0.0326(5) Uani 1 1 d . . . . .
H19 H -0.1746 0.4135 0.8497 0.039 Uiso 1 1 calc R . . . .
C20 C -0.0601(2) 0.5097(2) 0.80127(16) 0.0255(5) Uani 1 1 d . . . . .
H20 H -0.0272 0.4745 0.7499 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3625(2) 0.66318(19) 0.65784(15) 0.0212(4) Uani 1 1 d . . . . .
C22 C 0.36803(19) 0.49338(18) 0.80119(15) 0.0190(4) Uani 1 1 d . . . . .
C23 C 0.4237(2) 0.5512(2) 0.72121(17) 0.0241(4) Uani 1 1 d . . . . .
C24 C 0.4339(2) 0.7235(2) 0.58261(18) 0.0290(5) Uani 1 1 d . . . . .
C25 C 0.4465(2) 0.39160(19) 0.88036(16) 0.0219(4) Uani 1 1 d . . . . .
C26 C 0.4200(2) 0.2882(2) 0.90931(17) 0.0249(5) Uani 1 1 d . . . . .
H26 H 0.3560 0.2797 0.8758 0.030 Uiso 1 1 calc R . . . .
C27 C 0.4876(2) 0.1967(2) 0.98775(18) 0.0313(5) Uani 1 1 d . . . . .
H27 H 0.4719 0.1245 1.0061 0.038 Uiso 1 1 calc R . . . .
C28 C 0.5774(2) 0.2106(2) 1.03909(19) 0.0362(6) Uani 1 1 d . . . . .
H28 H 0.6215 0.1489 1.0938 0.043 Uiso 1 1 calc R . . . .
C29 C 0.6029(3) 0.3137(2) 1.0109(2) 0.0400(6) Uani 1 1 d . . . . .
H29 H 0.6640 0.3234 1.0466 0.048 Uiso 1 1 calc R . . . .
C30 C 0.5397(2) 0.4037(2) 0.93049(19) 0.0318(5) Uani 1 1 d . . . . .
H30 H 0.5600 0.4734 0.9097 0.038 Uiso 1 1 calc R . . . .
C31 C 0.5045(3) 0.7808(3) 0.6091(2) 0.0484(8) Uani 1 1 d . . . . .
H31 H 0.5142 0.7761 0.6759 0.058 Uiso 1 1 calc R . . . .
C32 C 0.5614(4) 0.8454(3) 0.5377(3) 0.0595(10) Uani 1 1 d . . . . .
H32 H 0.6103 0.8844 0.5558 0.071 Uiso 1 1 calc R . . . .
C33 C 0.5468(3) 0.8527(2) 0.4415(3) 0.0541(9) Uani 1 1 d . . . . .
H33 H 0.5840 0.8983 0.3928 0.065 Uiso 1 1 calc R . . . .
C34 C 0.4791(3) 0.7948(3) 0.4150(2) 0.0529(9) Uani 1 1 d . . . . .
H34 H 0.4711 0.7988 0.3482 0.064 Uiso 1 1 calc R . . . .
C35 C 0.4216(2) 0.7295(3) 0.48563(19) 0.0423(7) Uani 1 1 d . . . . .
H35 H 0.3743 0.6894 0.4670 0.051 Uiso 1 1 calc R . . . .
Cl2 Cl 0.23462(5) 0.13482(5) 0.79731(4) 0.02403(12) Uani 1 1 d . . . . .
O3 O 0.25390(19) 0.03652(15) 0.75824(12) 0.0363(4) Uani 1 1 d . . . . .
O4 O 0.3148(2) 0.19795(19) 0.74905(14) 0.0467(5) Uani 1 1 d . . . . .
O5 O 0.26393(17) 0.09304(15) 0.90043(11) 0.0316(4) Uani 1 1 d . . . . .
O6 O 0.1069(2) 0.2125(2) 0.78071(16) 0.0596(7) Uani 1 1 d . . . . .
O7 O -0.2573(2) 1.02809(19) 0.77888(15) 0.0460(5) Uani 1 1 d . . . . .
C36 C -0.1621(3) 1.1660(3) 0.7624(2) 0.0446(7) Uani 1 1 d . . . . .
H36A H -0.1928 1.2009 0.6942 0.067 Uiso 1 1 calc GR . . . .
H36B H -0.0790 1.1052 0.7656 0.067 Uiso 1 1 calc GR . . . .
H36C H -0.1564 1.2274 0.7894 0.067 Uiso 1 1 calc GR . . . .
C37 C -0.2448(3) 1.1153(2) 0.8161(2) 0.0402(6) Uani 1 1 d . . . . .
H37A H -0.3280 1.1773 0.8146 0.048 Uiso 1 1 calc R . . . .
H37B H -0.2137 1.0801 0.8850 0.048 Uiso 1 1 calc R . . . .
C38 C -0.3346(3) 0.9747(3) 0.8236(2) 0.0426(7) Uani 1 1 d . . . . .
H38A H -0.4176 1.0349 0.8267 0.051 Uiso 1 1 calc R . . . .
H38B H -0.3024 0.9313 0.8914 0.051 Uiso 1 1 calc R . . . .
C39 C -0.3494(3) 0.8953(3) 0.7771(2) 0.0606(10) Uani 1 1 d . . . . .
H39A H -0.3812 0.9375 0.7098 0.091 Uiso 1 1 calc GR . . . .
H39B H -0.4092 0.8598 0.8124 0.091 Uiso 1 1 calc GR . . . .
H39C H -0.2682 0.8331 0.7766 0.091 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 O1 2.0596(14) . ?
Co1 O2 2.0437(15) . ?
Co1 N1 2.1333(17) . ?
Co1 N2 2.1251(17) . ?
Co1 N3 2.1136(17) . ?
Co1 N4 2.1321(18) . ?
Cl1 C23 1.761(2) . ?
O1 C22 1.267(2) . ?
O2 C21 1.265(3) . ?
N1 C1 1.342(3) . ?
N1 C5 1.348(3) . ?
N2 C6 1.352(3) . ?
N2 C10 1.340(3) . ?
N3 C11 1.343(3) . ?
N3 C15 1.351(3) . ?
N4 C16 1.350(3) . ?
N4 C20 1.339(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C5 C6 1.490(3) . ?
C6 C7 1.394(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C15 C16 1.479(3) . ?
C16 C17 1.393(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C23 1.404(3) . ?
C21 C24 1.503(3) . ?
C22 C23 1.414(3) . ?
C22 C25 1.495(3) . ?
C24 C31 1.383(4) . ?
C24 C35 1.379(4) . ?
C25 C26 1.385(3) . ?
C25 C30 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.393(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.364(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(4) . ?
C35 H35 0.9500 . ?
Cl2 O3 1.4396(18) . ?
Cl2 O4 1.436(2) . ?
Cl2 O5 1.4363(16) . ?
Cl2 O6 1.430(2) . ?
O7 C37 1.400(3) . ?
O7 C38 1.318(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.392(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.406(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 171.12(6) . . ?
O1 Co1 N2 96.60(6) . . ?
O1 Co1 N3 92.08(6) . . ?
O1 Co1 N4 87.37(6) . . ?
O2 Co1 O1 86.02(6) . . ?
O2 Co1 N1 87.80(6) . . ?
O2 Co1 N2 89.04(6) . . ?
O2 Co1 N3 95.97(6) . . ?
O2 Co1 N4 170.14(6) . . ?
N2 Co1 N1 76.91(7) . . ?
N2 Co1 N4 98.99(7) . . ?
N3 Co1 N1 94.90(7) . . ?
N3 Co1 N2 170.26(7) . . ?
N3 Co1 N4 76.96(7) . . ?
N4 Co1 N1 99.54(7) . . ?
C22 O1 Co1 128.50(13) . . ?
C21 O2 Co1 127.21(14) . . ?
C1 N1 Co1 125.68(14) . . ?
C1 N1 C5 118.41(18) . . ?
C5 N1 Co1 115.64(13) . . ?
C6 N2 Co1 115.54(13) . . ?
C10 N2 Co1 124.69(14) . . ?
C10 N2 C6 118.98(18) . . ?
C11 N3 Co1 124.73(14) . . ?
C11 N3 C15 118.77(18) . . ?
C15 N3 Co1 116.28(14) . . ?
C16 N4 Co1 115.69(14) . . ?
C20 N4 Co1 125.89(15) . . ?
C20 N4 C16 118.41(19) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(2) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.84(19) . . ?
N1 C5 C6 115.39(17) . . ?
C4 C5 C6 122.77(19) . . ?
N2 C6 C5 115.36(17) . . ?
N2 C6 C7 121.37(19) . . ?
C7 C6 C5 123.26(19) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.7(2) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 H11 118.7 . . ?
N3 C11 C12 122.6(2) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.4(2) . . ?
N3 C15 C16 115.42(18) . . ?
C14 C15 C16 123.13(19) . . ?
N4 C16 C15 115.47(18) . . ?
N4 C16 C17 121.7(2) . . ?
C17 C16 C15 122.8(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(2) . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 122.9(2) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
O2 C21 C23 124.3(2) . . ?
O2 C21 C24 114.95(19) . . ?
C23 C21 C24 120.75(19) . . ?
O1 C22 C23 123.45(19) . . ?
O1 C22 C25 115.39(18) . . ?
C23 C22 C25 121.14(19) . . ?
C21 C23 Cl1 117.30(16) . . ?
C21 C23 C22 124.82(19) . . ?
C22 C23 Cl1 117.87(16) . . ?
C31 C24 C21 120.2(2) . . ?
C35 C24 C21 119.9(2) . . ?
C35 C24 C31 119.7(2) . . ?
C26 C25 C22 119.9(2) . . ?
C26 C25 C30 119.7(2) . . ?
C30 C25 C22 120.1(2) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C24 C31 H31 120.0 . . ?
C24 C31 C32 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C24 C35 C34 119.6(3) . . ?
C24 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
O4 Cl2 O3 108.80(12) . . ?
O5 Cl2 O3 109.84(10) . . ?
O5 Cl2 O4 109.85(12) . . ?
O6 Cl2 O3 110.16(14) . . ?
O6 Cl2 O4 109.05(15) . . ?
O6 Cl2 O5 109.13(12) . . ?
C38 O7 C37 116.7(2) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
O7 C37 H37A 109.4 . . ?
O7 C37 H37B 109.4 . . ?
C36 C37 O7 111.3(3) . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
O7 C38 H38A 109.0 . . ?
O7 C38 H38B 109.0 . . ?
O7 C38 C39 113.1(3) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_olex2_submission_original_sample_id 'Complex 8'
_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_usu_lb11
_database_code_depnum_ccdc_archive 'CCDC 2201203'
loop_
_audit_author_name
_audit_author_address
'Orion Berryman'
;University of Montana
United States of America
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
steve.anderson@usu.edu
josiahelsberg@gmail.com
lisa.berreau@usu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H30 Cl Co N4 O4, Cl O4'
_chemical_formula_sum            'C37 H30 Cl2 Co N4 O8'
_chemical_formula_weight         788.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8215(7)
_cell_length_b                   18.0740(10)
_cell_length_c                   14.7453(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.426(2)
_cell_angle_gamma                90
_cell_volume                     3451.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9131
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.505
_cell_measurement_theta_min      3.034
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0609 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.8707. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         2.948
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6186
_reflns_number_total             7949
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (BRUKER-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (BRUKER-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+2.3803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0809
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35)
1.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59425(2) 0.58617(2) 0.31267(2) 0.01357(7) Uani 1 1 d . . . . .
Cl1 Cl 0.27948(4) 0.69986(3) 0.05721(3) 0.02155(11) Uani 1 1 d . . . . .
O1 O 0.43814(10) 0.56506(7) 0.26296(9) 0.0158(3) Uani 1 1 d . . . . .
O2 O 0.55528(10) 0.68786(7) 0.25282(9) 0.0182(3) Uani 1 1 d . . . . .
O7 O -0.03363(10) 0.48608(8) 0.12775(10) 0.0238(3) Uani 1 1 d . . . . .
O8 O 0.51799(11) 1.01455(7) 0.11705(11) 0.0275(3) Uani 1 1 d . . . . .
N1 N 0.74536(12) 0.62328(9) 0.32138(11) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.61496(12) 0.53515(8) 0.19249(11) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.59001(12) 0.62657(9) 0.44698(11) 0.0179(3) Uani 1 1 d . . . . .
N4 N 0.63386(12) 0.49134(9) 0.40363(11) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.55845(16) 0.47914(11) 0.14190(14) 0.0219(4) Uani 1 1 d . . . . .
H1 H 0.4999 0.4635 0.1565 0.026 Uiso 1 1 calc R . . . .
C2 C 0.58113(17) 0.44275(11) 0.06918(14) 0.0253(5) Uani 1 1 d . . . . .
H2 H 0.5409 0.4019 0.0362 0.030 Uiso 1 1 calc R . . . .
C3 C 0.66405(17) 0.46764(12) 0.04596(15) 0.0279(5) Uani 1 1 d . . . . .
H3 H 0.6810 0.4443 -0.0043 0.034 Uiso 1 1 calc R . . . .
C4 C 0.72247(17) 0.52664(12) 0.09597(15) 0.0246(4) Uani 1 1 d . . . . .
H4 H 0.7786 0.5451 0.0796 0.030 Uiso 1 1 calc R . . . .
C5 C 0.69724(15) 0.55836(11) 0.17073(14) 0.0193(4) Uani 1 1 d . . . . .
C6 C 0.76036(15) 0.61647(11) 0.23566(14) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.83047(16) 0.66065(12) 0.21174(15) 0.0255(5) Uani 1 1 d . . . . .
H7 H 0.8378 0.6563 0.1502 0.031 Uiso 1 1 calc R . . . .
C8 C 0.88926(17) 0.71092(12) 0.27923(16) 0.0303(5) Uani 1 1 d . . . . .
H8 H 0.9374 0.7418 0.2645 0.036 Uiso 1 1 calc R . . . .
C9 C 0.87719(17) 0.71585(12) 0.36888(16) 0.0290(5) Uani 1 1 d . . . . .
H9 H 0.9183 0.7488 0.4173 0.035 Uiso 1 1 calc R . . . .
C10 C 0.80377(16) 0.67149(11) 0.38539(14) 0.0217(4) Uani 1 1 d . . . . .
H10 H 0.7944 0.6756 0.4460 0.026 Uiso 1 1 calc R . . . .
C11 C 0.56412(16) 0.69542(11) 0.46266(15) 0.0247(4) Uani 1 1 d . . . . .
H11 H 0.5499 0.7307 0.4119 0.030 Uiso 1 1 calc R . . . .
C12 C 0.55719(18) 0.71733(13) 0.55037(16) 0.0308(5) Uani 1 1 d . . . . .
H12 H 0.5383 0.7666 0.5593 0.037 Uiso 1 1 calc R . . . .
C13 C 0.57813(17) 0.66660(14) 0.62408(15) 0.0314(5) Uani 1 1 d . . . . .
H13 H 0.5751 0.6806 0.6851 0.038 Uiso 1 1 calc R . . . .
C14 C 0.60359(16) 0.59501(13) 0.60857(15) 0.0263(5) Uani 1 1 d . . . . .
H14 H 0.6177 0.5591 0.6586 0.032 Uiso 1 1 calc R . . . .
C15 C 0.60824(14) 0.57619(11) 0.51850(13) 0.0192(4) Uani 1 1 d . . . . .
C16 C 0.63301(14) 0.50077(11) 0.49421(14) 0.0197(4) Uani 1 1 d . . . . .
C17 C 0.65376(16) 0.44247(12) 0.55979(15) 0.0259(5) Uani 1 1 d . . . . .
H17 H 0.6515 0.4499 0.6228 0.031 Uiso 1 1 calc R . . . .
C18 C 0.67769(17) 0.37366(12) 0.53278(16) 0.0297(5) Uani 1 1 d . . . . .
H18 H 0.6919 0.3334 0.5769 0.036 Uiso 1 1 calc R . . . .
C19 C 0.68071(16) 0.36399(12) 0.44086(16) 0.0268(5) Uani 1 1 d . . . . .
H19 H 0.6982 0.3174 0.4209 0.032 Uiso 1 1 calc R . . . .
C20 C 0.65752(15) 0.42403(11) 0.37864(15) 0.0211(4) Uani 1 1 d . . . . .
H20 H 0.6584 0.4173 0.3150 0.025 Uiso 1 1 calc R . . . .
C21 C 0.47130(14) 0.71318(10) 0.19400(13) 0.0147(4) Uani 1 1 d . . . . .
C22 C 0.36621(14) 0.60188(10) 0.20188(13) 0.0144(4) Uani 1 1 d . . . . .
C23 C 0.38102(14) 0.66946(10) 0.16042(13) 0.0163(4) Uani 1 1 d . . . . .
C24 C 0.47559(14) 0.79259(10) 0.16788(13) 0.0154(4) Uani 1 1 d . . . . .
C25 C 0.25968(14) 0.57096(10) 0.17782(12) 0.0145(4) Uani 1 1 d . . . . .
C26 C 0.23972(15) 0.49745(10) 0.15030(13) 0.0172(4) Uani 1 1 d . . . . .
H26 H 0.2937 0.4675 0.1445 0.021 Uiso 1 1 calc R . . . .
C27 C 0.14220(15) 0.46673(10) 0.13109(13) 0.0185(4) Uani 1 1 d . . . . .
H27 H 0.1292 0.4168 0.1103 0.022 Uiso 1 1 calc R . . . .
C28 C 0.06420(15) 0.50994(11) 0.14268(13) 0.0181(4) Uani 1 1 d . . . . .
C29 C 0.08398(15) 0.58337(11) 0.17284(13) 0.0187(4) Uani 1 1 d . . . . .
H29 H 0.0311 0.6125 0.1822 0.022 Uiso 1 1 calc R . . . .
C30 C 0.18045(15) 0.61380(10) 0.18910(13) 0.0177(4) Uani 1 1 d . . . . .
H30 H 0.1929 0.6642 0.2081 0.021 Uiso 1 1 calc R . . . .
C31 C 0.39498(15) 0.84234(10) 0.15517(13) 0.0173(4) Uani 1 1 d . . . . .
H31 H 0.3312 0.8249 0.1579 0.021 Uiso 1 1 calc R . . . .
C32 C 0.40615(15) 0.91715(10) 0.13856(13) 0.0183(4) Uani 1 1 d . . . . .
H32 H 0.3503 0.9503 0.1298 0.022 Uiso 1 1 calc R . . . .
C33 C 0.49923(16) 0.94310(11) 0.13477(14) 0.0210(4) Uani 1 1 d . . . . .
C34 C 0.58144(16) 0.89418(11) 0.15066(15) 0.0240(4) Uani 1 1 d . . . . .
H34 H 0.6459 0.9120 0.1502 0.029 Uiso 1 1 calc R . . . .
C35 C 0.56985(15) 0.82017(11) 0.16703(14) 0.0208(4) Uani 1 1 d . . . . .
H35 H 0.6266 0.7875 0.1779 0.025 Uiso 1 1 calc R . . . .
C36 C -0.05709(17) 0.41058(12) 0.09938(15) 0.0271(5) Uani 1 1 d . . . . .
H36A H -0.0514 0.4027 0.0357 0.041 Uiso 1 1 calc GR . . . .
H36B H -0.1276 0.3993 0.0961 0.041 Uiso 1 1 calc GR . . . .
H36C H -0.0084 0.3781 0.1469 0.041 Uiso 1 1 calc GR . . . .
C37 C 0.43063(18) 1.06275(11) 0.08416(16) 0.0281(5) Uani 1 1 d . . . . .
H37A H 0.3767 1.0400 0.0291 0.042 Uiso 1 1 calc GR . . . .
H37B H 0.4513 1.1101 0.0641 0.042 Uiso 1 1 calc GR . . . .
H37C H 0.4039 1.0712 0.1367 0.042 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.34050(4) 0.29773(3) 0.08334(4) 0.02357(11) Uani 1 1 d . . . . .
O3 O 0.37612(15) 0.27884(13) 0.00655(13) 0.0585(6) Uani 1 1 d . . . . .
O4 O 0.35629(14) 0.23651(9) 0.14894(13) 0.0467(5) Uani 1 1 d . . . . .
O5 O 0.39854(13) 0.35937(8) 0.13645(13) 0.0385(4) Uani 1 1 d . . . . .
O6 O 0.23241(12) 0.31586(9) 0.04375(12) 0.0351(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
Co1 O1 2.0577(13) . ?
Co1 O2 2.0286(13) . ?
Co1 N1 2.1544(16) . ?
Co1 N2 2.1040(15) . ?
Co1 N3 2.1307(16) . ?
Co1 N4 2.1269(16) . ?
Cl1 C23 1.7597(19) . ?
O1 C22 1.272(2) . ?
O2 C21 1.267(2) . ?
O7 C28 1.362(2) . ?
O7 C36 1.431(2) . ?
O8 C33 1.360(2) . ?
O8 C37 1.429(3) . ?
N1 C6 1.356(2) . ?
N1 C10 1.330(2) . ?
N2 C1 1.336(2) . ?
N2 C5 1.352(2) . ?
N3 C11 1.337(3) . ?
N3 C15 1.349(2) . ?
N4 C16 1.351(2) . ?
N4 C20 1.344(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 C6 1.483(3) . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(3) . ?
C15 C16 1.480(3) . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C23 1.413(3) . ?
C21 C24 1.493(2) . ?
C22 C23 1.412(3) . ?
C22 C25 1.497(3) . ?
C24 C31 1.393(3) . ?
C24 C35 1.399(3) . ?
C25 C26 1.389(3) . ?
C25 C30 1.398(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 C29 1.396(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C33 C34 1.393(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cl2 O3 1.4248(18) . ?
Cl2 O4 1.4354(17) . ?
Cl2 O5 1.4352(15) . ?
Cl2 O6 1.4392(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
O1 Co1 N1 162.39(6) . . ?
O1 Co1 N2 93.02(6) . . ?
O1 Co1 N3 91.67(6) . . ?
O1 Co1 N4 94.73(5) . . ?
O2 Co1 O1 85.80(5) . . ?
O2 Co1 N1 81.29(6) . . ?
O2 Co1 N2 97.13(6) . . ?
O2 Co1 N3 90.26(6) . . ?
O2 Co1 N4 167.23(6) . . ?
N2 Co1 N1 76.85(6) . . ?
N2 Co1 N3 171.51(6) . . ?
N2 Co1 N4 95.58(6) . . ?
N3 Co1 N1 100.28(6) . . ?
N4 Co1 N1 100.51(6) . . ?
N4 Co1 N3 76.98(6) . . ?
C22 O1 Co1 128.22(12) . . ?
C21 O2 Co1 131.73(12) . . ?
C28 O7 C36 117.40(16) . . ?
C33 O8 C37 116.66(16) . . ?
C6 N1 Co1 112.12(12) . . ?
C10 N1 Co1 125.58(13) . . ?
C10 N1 C6 117.93(17) . . ?
C1 N2 Co1 125.27(13) . . ?
C1 N2 C5 118.62(17) . . ?
C5 N2 Co1 115.92(13) . . ?
C11 N3 Co1 125.14(13) . . ?
C11 N3 C15 118.78(17) . . ?
C15 N3 Co1 115.91(13) . . ?
C16 N4 Co1 115.64(13) . . ?
C20 N4 Co1 126.17(13) . . ?
C20 N4 C16 118.18(16) . . ?
N2 C1 H1 118.4 . . ?
N2 C1 C2 123.12(19) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 117.98(19) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.94(19) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.60(19) . . ?
C5 C4 H4 120.7 . . ?
N2 C5 C4 121.65(18) . . ?
N2 C5 C6 114.89(16) . . ?
C4 C5 C6 123.38(18) . . ?
N1 C6 C5 114.79(16) . . ?
N1 C6 C7 122.03(18) . . ?
C7 C6 C5 123.18(18) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.72(19) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 H9 121.0 . . ?
N1 C10 C9 123.84(19) . . ?
N1 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N3 C11 H11 118.8 . . ?
N3 C11 C12 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.35(19) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 121.47(19) . . ?
N3 C15 C16 115.38(16) . . ?
C14 C15 C16 123.15(18) . . ?
N4 C16 C15 115.99(16) . . ?
N4 C16 C17 121.40(19) . . ?
C17 C16 C15 122.60(18) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.60(19) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.28(19) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(2) . . ?
C20 C19 H19 120.9 . . ?
N4 C20 C19 123.36(19) . . ?
N4 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
O2 C21 C23 121.59(16) . . ?
O2 C21 C24 114.49(16) . . ?
C23 C21 C24 123.86(16) . . ?
O1 C22 C23 124.29(17) . . ?
O1 C22 C25 115.70(15) . . ?
C23 C22 C25 119.96(16) . . ?
C21 C23 Cl1 117.96(14) . . ?
C22 C23 Cl1 116.87(14) . . ?
C22 C23 C21 125.15(17) . . ?
C31 C24 C21 123.62(17) . . ?
C31 C24 C35 118.19(17) . . ?
C35 C24 C21 117.77(16) . . ?
C26 C25 C22 120.34(16) . . ?
C26 C25 C30 118.74(17) . . ?
C30 C25 C22 120.78(16) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.37(17) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.24(17) . . ?
C28 C27 H27 120.4 . . ?
O7 C28 C27 124.84(18) . . ?
O7 C28 C29 115.18(17) . . ?
C27 C28 C29 119.97(17) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.18(18) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.46(17) . . ?
C29 C30 H30 119.8 . . ?
C24 C31 H31 119.4 . . ?
C32 C31 C24 121.21(18) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.75(18) . . ?
C33 C32 H32 120.1 . . ?
O8 C33 C32 124.73(18) . . ?
O8 C33 C34 115.84(18) . . ?
C32 C33 C34 119.43(18) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.49(19) . . ?
C35 C34 H34 119.8 . . ?
C24 C35 H35 119.6 . . ?
C34 C35 C24 120.85(18) . . ?
C34 C35 H35 119.6 . . ?
O7 C36 H36A 109.5 . . ?
O7 C36 H36B 109.5 . . ?
O7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 Cl2 O4 109.72(13) . . ?
O3 Cl2 O5 109.71(12) . . ?
O3 Cl2 O6 109.26(11) . . ?
O4 Cl2 O6 109.94(10) . . ?
O5 Cl2 O4 107.83(10) . . ?
O5 Cl2 O6 110.36(10) . . ?

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

data_lb15
_database_code_depnum_ccdc_archive 'CCDC 2201202'
loop_
_audit_author_name
_audit_author_address
'Orion Berryman'
;University of Montana
United States of America
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
steve.anderson@usu.edu
josiahelsberg@gmail.com
lisa.berreau@usu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cl O4, 0.5(C4 H10 O), C37 H30 Cl Co N4 O2, 0.5(C2 H3 N)'
_chemical_formula_sum            'C40 H36.50 Cl2 Co N4.50 O6.50'
_chemical_formula_weight         814.06
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   21.4753(12)
_cell_length_b                   17.7824(9)
_cell_length_c                   19.6340(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7497.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0506 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.9435.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            96371
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.975
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                15087
_reflns_number_total             17244
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.472(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         17244
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.032
_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)+(0.0485P)²+3.3408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
# end Validation Reply Form
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52769
 0.47231
2.a Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C5S(H5SA,H5SB)
2.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C8A(H8A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C17A(H17A),
 C18A(H18A), C19A(H19A), C20A(H20A), C26A(H26A), C27A(H27A), C29A(H29A),
 C30A(H30A), C31A(H31A), C32A(H32A), C34A(H34A), C35A(H35A), C1B(H1B), C2B(H2B),
  C3B(H3B), C4B(H4B), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B),
 C12B(H12B), C13B(H13B), C14B(H14B), C17B(H17B), C18B(H18B), C19B(H19B),
 C20B(H20B), C26B(H26B), C27B(H27B), C29B(H29B), C30B(H30B), C31B(H31B),
 C32B(H32B), C34B(H34B), C35B(H35B)
2.c Idealised Me refined as rotating group:
 C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C36A(H36A,H36B,H36C), C37A(H37A,
 H37B,H37C), C36B(H36D,H36E,H36F), C37B(H37D,H37E,H37F), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2B Cl 0.83919(4) 0.45494(5) 0.50460(5) 0.0268(2) Uani 1 1 d . . . . .
O3B O 0.80600(16) 0.52519(19) 0.5106(2) 0.0501(9) Uani 1 1 d . . . . .
O4B O 0.81899(18) 0.4065(2) 0.5570(2) 0.0614(11) Uani 1 1 d . . . . .
O5B O 0.90428(13) 0.47010(16) 0.51355(17) 0.0337(7) Uani 1 1 d . . . . .
O6B O 0.82745(18) 0.4255(3) 0.4386(2) 0.0634(12) Uani 1 1 d . . . . .
Cl2A Cl 0.33512(4) 0.45988(5) 0.49761(5) 0.02286(18) Uani 1 1 d . . . . .
O3A O 0.30137(14) 0.52920(18) 0.48704(17) 0.0391(7) Uani 1 1 d . . . . .
O4A O 0.30907(16) 0.4020(2) 0.45445(18) 0.0472(9) Uani 1 1 d . . . . .
O5A O 0.33019(15) 0.43806(17) 0.56738(15) 0.0352(7) Uani 1 1 d . . . . .
O6A O 0.39938(13) 0.47078(16) 0.47967(16) 0.0307(6) Uani 1 1 d . . . . .
O1S O 0.6787(2) 0.7424(2) 0.6001(2) 0.0628(10) Uani 1 1 d . . . . .
C3S C 0.6940(3) 0.7681(4) 0.5409(4) 0.078(2) Uani 1 1 d . . . . .
H3SA H 0.7025 0.8215 0.5448 0.094 Uiso 1 1 calc R . . . .
H3SB H 0.6590 0.7620 0.5102 0.094 Uiso 1 1 calc R . . . .
C4S C 0.7506(3) 0.7292(4) 0.5106(4) 0.092(2) Uani 1 1 d . . . . .
H4SA H 0.7639 0.7558 0.4707 0.139 Uiso 1 1 calc GR . . . .
H4SB H 0.7399 0.6785 0.4986 0.139 Uiso 1 1 calc GR . . . .
H4SC H 0.7837 0.7287 0.5435 0.139 Uiso 1 1 calc GR . . . .
C5S C 0.6238(3) 0.7738(3) 0.6266(3) 0.0510(13) Uani 1 1 d . . . . .
H5SA H 0.5894 0.7620 0.5964 0.061 Uiso 1 1 calc R . . . .
H5SB H 0.6281 0.8281 0.6282 0.061 Uiso 1 1 calc R . . . .
C6S C 0.6093(3) 0.7455(3) 0.6959(3) 0.0533(15) Uani 1 1 d . . . . .
H6SA H 0.5977 0.6934 0.6933 0.080 Uiso 1 1 calc GR . . . .
H6SB H 0.5755 0.7740 0.7148 0.080 Uiso 1 1 calc GR . . . .
H6SC H 0.6453 0.7507 0.7245 0.080 Uiso 1 1 calc GR . . . .
Co1A Co 0.58401(2) 0.10090(2) 0.36895(2) 0.01681(11) Uani 1 1 d . . . . .
Cl1A Cl 0.52631(4) -0.14284(4) 0.48887(5) 0.02361(19) Uani 1 1 d . . . . .
O1A O 0.59084(12) 0.06222(14) 0.46616(14) 0.0217(5) Uani 1 1 d . . . . .
O2A O 0.51985(12) 0.01877(13) 0.35387(13) 0.0211(6) Uani 1 1 d . . . . .
N1A N 0.58527(13) 0.12167(16) 0.26128(16) 0.0192(6) Uani 1 1 d . . . . .
N2A N 0.65295(14) 0.02301(16) 0.33216(16) 0.0199(6) Uani 1 1 d . . . . .
N3A N 0.51544(14) 0.18388(17) 0.38695(16) 0.0227(7) Uani 1 1 d . . . . .
N4A N 0.63728(14) 0.19586(17) 0.39625(15) 0.0201(6) Uani 1 1 d . . . . .
C1A C 0.68453(17) -0.0259(2) 0.3705(2) 0.0276(8) Uani 1 1 d . . . . .
H1A H 0.6878 -0.0165 0.4169 0.033 Uiso 1 1 calc R . . . .
C2A C 0.7127(2) -0.0897(2) 0.3446(2) 0.0322(10) Uani 1 1 d . . . . .
H2A H 0.7348 -0.1221 0.3728 0.039 Uiso 1 1 calc R . . . .
C3A C 0.7072(2) -0.1041(2) 0.2761(2) 0.0350(10) Uani 1 1 d . . . . .
H3A H 0.7246 -0.1473 0.2574 0.042 Uiso 1 1 calc R . . . .
C4A C 0.6749(2) -0.0528(2) 0.2347(2) 0.0313(9) Uani 1 1 d . . . . .
H4A H 0.6708 -0.0613 0.1882 0.038 Uiso 1 1 calc R . . . .
C5A C 0.64938(17) 0.0109(2) 0.2646(2) 0.0238(8) Uani 1 1 d . . . . .
C6A C 0.61774(16) 0.0710(2) 0.22502(19) 0.0203(7) Uani 1 1 d . . . . .
C7A C 0.62304(19) 0.0764(2) 0.1548(2) 0.0292(9) Uani 1 1 d . . . . .
H7A H 0.6453 0.0405 0.1304 0.035 Uiso 1 1 calc R . . . .
C8A C 0.59449(19) 0.1363(2) 0.1213(2) 0.0296(9) Uani 1 1 d . . . . .
H8A H 0.5982 0.1416 0.0743 0.035 Uiso 1 1 calc R . . . .
C9A C 0.56067(18) 0.1875(2) 0.1588(2) 0.0249(8) Uani 1 1 d . . . . .
H9A H 0.5407 0.2275 0.1376 0.030 Uiso 1 1 calc R . . . .
C10A C 0.55709(18) 0.17821(19) 0.22810(19) 0.0217(8) Uani 1 1 d . . . . .
H10A H 0.5341 0.2127 0.2532 0.026 Uiso 1 1 calc R . . . .
C11A C 0.45411(18) 0.1735(2) 0.3797(2) 0.0319(9) Uani 1 1 d . . . . .
H11A H 0.4395 0.1250 0.3721 0.038 Uiso 1 1 calc R . . . .
C12A C 0.41154(19) 0.2318(3) 0.3830(2) 0.0423(11) Uani 1 1 d . . . . .
H12A H 0.3693 0.2227 0.3766 0.051 Uiso 1 1 calc R . . . .
C13A C 0.4326(2) 0.3030(3) 0.3958(2) 0.0432(11) Uani 1 1 d . . . . .
H13A H 0.4047 0.3429 0.3987 0.052 Uiso 1 1 calc R . . . .
C14A C 0.4963(2) 0.3156(2) 0.4045(2) 0.0349(9) Uani 1 1 d . . . . .
H14A H 0.5114 0.3637 0.4130 0.042 Uiso 1 1 calc R . . . .
C15A C 0.5369(2) 0.2541(2) 0.40025(19) 0.0250(8) Uani 1 1 d . . . . .
C16A C 0.60522(19) 0.2596(2) 0.40903(18) 0.0214(8) Uani 1 1 d . . . . .
C17A C 0.6349(2) 0.3248(2) 0.4305(2) 0.0291(9) Uani 1 1 d . . . . .
H17A H 0.6121 0.3684 0.4384 0.035 Uiso 1 1 calc R . . . .
C18A C 0.6980(2) 0.3244(2) 0.4398(2) 0.0368(10) Uani 1 1 d . . . . .
H18A H 0.7186 0.3677 0.4540 0.044 Uiso 1 1 calc R . . . .
C19A C 0.73058(19) 0.2593(2) 0.4279(2) 0.0345(9) Uani 1 1 d . . . . .
H19A H 0.7734 0.2577 0.4346 0.041 Uiso 1 1 calc R . . . .
C20A C 0.69865(18) 0.1959(2) 0.4058(2) 0.0292(9) Uani 1 1 d . . . . .
H20A H 0.7209 0.1521 0.3974 0.035 Uiso 1 1 calc R . . . .
C21A C 0.50781(17) -0.03812(18) 0.39000(19) 0.0189(7) Uani 1 1 d . . . . .
C22A C 0.57392(15) -0.00079(18) 0.48900(19) 0.0173(7) Uani 1 1 d . . . . .
C23A C 0.53731(16) -0.05282(18) 0.45289(19) 0.0181(7) Uani 1 1 d . . . . .
C24A C 0.45741(17) -0.08726(17) 0.3618(2) 0.0193(7) Uani 1 1 d . . . . .
C25A C 0.59497(17) -0.01661(19) 0.5610(2) 0.0193(7) Uani 1 1 d . . . . .
C26A C 0.55266(18) -0.0294(2) 0.6137(2) 0.0224(8) Uani 1 1 d . . . . .
H26A H 0.5103 -0.0323 0.6042 0.027 Uiso 1 1 calc R . . . .
C27A C 0.57305(19) -0.0378(2) 0.6794(2) 0.0239(8) Uani 1 1 d . . . . .
H27A H 0.5441 -0.0450 0.7140 0.029 Uiso 1 1 calc R . . . .
C28A C 0.63709(19) -0.0357(2) 0.6955(2) 0.0246(8) Uani 1 1 d . . . . .
C29A C 0.67889(19) -0.0225(2) 0.6429(2) 0.0265(8) Uani 1 1 d . . . . .
H29A H 0.7213 -0.0204 0.6522 0.032 Uiso 1 1 calc R . . . .
C30A C 0.65812(18) -0.0122(2) 0.5761(2) 0.0232(8) Uani 1 1 d . . . . .
H30A H 0.6866 -0.0024 0.5416 0.028 Uiso 1 1 calc R . . . .
C31A C 0.40641(18) -0.1072(2) 0.4013(2) 0.0233(8) Uani 1 1 d . . . . .
H31A H 0.4063 -0.0965 0.4476 0.028 Uiso 1 1 calc R . . . .
C32A C 0.35543(18) -0.14303(19) 0.3720(2) 0.0270(8) Uani 1 1 d . . . . .
H32A H 0.3210 -0.1547 0.3988 0.032 Uiso 1 1 calc R . . . .
C33A C 0.3554(2) -0.1614(2) 0.3038(2) 0.0321(10) Uani 1 1 d . . . . .
C34A C 0.4069(2) -0.1422(2) 0.2642(2) 0.0283(9) Uani 1 1 d . . . . .
H34A H 0.4073 -0.1544 0.2181 0.034 Uiso 1 1 calc R . . . .
C35A C 0.45779(19) -0.10493(19) 0.2924(2) 0.0238(8) Uani 1 1 d . . . . .
H35A H 0.4917 -0.0919 0.2654 0.029 Uiso 1 1 calc R . . . .
C36A C 0.6591(2) -0.0479(2) 0.7674(2) 0.0321(9) Uani 1 1 d . . . . .
H36A H 0.6336 -0.0193 0.7981 0.048 Uiso 1 1 calc GR . . . .
H36B H 0.7016 -0.0318 0.7715 0.048 Uiso 1 1 calc GR . . . .
H36C H 0.6562 -0.1003 0.7786 0.048 Uiso 1 1 calc GR . . . .
C37A C 0.3010(2) -0.2030(3) 0.2732(3) 0.0436(12) Uani 1 1 d . . . . .
H37A H 0.3144 -0.2517 0.2580 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.2850 -0.1751 0.2352 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.2689 -0.2088 0.3069 0.065 Uiso 1 1 calc GR . . . .
Co1B Co 0.58918(2) 0.41203(2) 0.63353(2) 0.01684(11) Uani 1 1 d . . . . .
Cl1B Cl 0.52040(4) 0.65280(4) 0.51275(5) 0.02365(19) Uani 1 1 d . . . . .
O1B O 0.60007(12) 0.45625(13) 0.53927(13) 0.0220(5) Uani 1 1 d . . . . .
O2B O 0.52231(11) 0.49083(13) 0.64811(13) 0.0206(6) Uani 1 1 d . . . . .
N1B N 0.58387(14) 0.38330(16) 0.73889(16) 0.0192(6) Uani 1 1 d . . . . .
N2B N 0.65542(15) 0.48609(16) 0.67956(17) 0.0229(7) Uani 1 1 d . . . . .
N3B N 0.52669(14) 0.32851(17) 0.59950(15) 0.0219(6) Uani 1 1 d . . . . .
N4B N 0.64830(15) 0.32048(16) 0.61238(15) 0.0213(6) Uani 1 1 d . . . . .
C1B C 0.68823(19) 0.5392(2) 0.6460(2) 0.0300(9) Uani 1 1 d . . . . .
H1B H 0.6908 0.5371 0.5988 0.036 Uiso 1 1 calc R . . . .
C2B C 0.7185(2) 0.5972(2) 0.6808(3) 0.0383(11) Uani 1 1 d . . . . .
H2B H 0.7412 0.6331 0.6570 0.046 Uiso 1 1 calc R . . . .
C3B C 0.7141(2) 0.6003(2) 0.7503(3) 0.0408(11) Uani 1 1 d . . . . .
H3B H 0.7331 0.6393 0.7740 0.049 Uiso 1 1 calc R . . . .
C4B C 0.6820(2) 0.5464(2) 0.7846(3) 0.0343(10) Uani 1 1 d . . . . .
H4B H 0.6792 0.5478 0.8319 0.041 Uiso 1 1 calc R . . . .
C5B C 0.65317(18) 0.4887(2) 0.7477(2) 0.0235(8) Uani 1 1 d . . . . .
C6B C 0.61895(17) 0.4268(2) 0.7812(2) 0.0229(8) Uani 1 1 d . . . . .
C7B C 0.6234(2) 0.4108(2) 0.8499(2) 0.0313(10) Uani 1 1 d . . . . .
H7B H 0.6481 0.4406 0.8780 0.038 Uiso 1 1 calc R . . . .
C8B C 0.59114(19) 0.3504(3) 0.8768(2) 0.0362(10) Uani 1 1 d . . . . .
H8B H 0.5939 0.3393 0.9229 0.043 Uiso 1 1 calc R . . . .
C9B C 0.5552(2) 0.3074(2) 0.8348(2) 0.0320(9) Uani 1 1 d . . . . .
H9B H 0.5330 0.2666 0.8518 0.038 Uiso 1 1 calc R . . . .
C10B C 0.55248(18) 0.3258(2) 0.7658(2) 0.0251(8) Uani 1 1 d . . . . .
H10B H 0.5277 0.2967 0.7373 0.030 Uiso 1 1 calc R . . . .
C11B C 0.46485(18) 0.3387(2) 0.5917(2) 0.0298(8) Uani 1 1 d . . . . .
H11B H 0.4477 0.3856 0.6009 0.036 Uiso 1 1 calc R . . . .
C12B C 0.4265(2) 0.2810(3) 0.5703(2) 0.0391(10) Uani 1 1 d . . . . .
H12B H 0.3843 0.2896 0.5634 0.047 Uiso 1 1 calc R . . . .
C13B C 0.4515(2) 0.2102(3) 0.5591(2) 0.0423(11) Uani 1 1 d . . . . .
H13B H 0.4260 0.1701 0.5471 0.051 Uiso 1 1 calc R . . . .
C14B C 0.5150(2) 0.2006(2) 0.5661(2) 0.0342(9) Uani 1 1 d . . . . .
H14B H 0.5330 0.1540 0.5573 0.041 Uiso 1 1 calc R . . . .
C15B C 0.55109(19) 0.26008(19) 0.58625(18) 0.0236(8) Uani 1 1 d . . . . .
C16B C 0.62029(19) 0.25583(19) 0.59323(19) 0.0227(8) Uani 1 1 d . . . . .
C17B C 0.6544(2) 0.1909(2) 0.5801(2) 0.0331(9) Uani 1 1 d . . . . .
H17B H 0.6344 0.1471 0.5662 0.040 Uiso 1 1 calc R . . . .
C18B C 0.7185(2) 0.1920(2) 0.5880(2) 0.0402(11) Uani 1 1 d . . . . .
H18B H 0.7420 0.1489 0.5803 0.048 Uiso 1 1 calc R . . . .
C19B C 0.7474(2) 0.2592(2) 0.6077(2) 0.0348(9) Uani 1 1 d . . . . .
H19B H 0.7903 0.2616 0.6136 0.042 Uiso 1 1 calc R . . . .
C20B C 0.71070(18) 0.3215(2) 0.6183(2) 0.0275(8) Uani 1 1 d . . . . .
H20B H 0.7299 0.3665 0.6301 0.033 Uiso 1 1 calc R . . . .
C21B C 0.50715(17) 0.54707(18) 0.61256(18) 0.0179(7) Uani 1 1 d . . . . .
C22B C 0.57722(16) 0.51662(18) 0.5140(2) 0.0191(7) Uani 1 1 d . . . . .
C23B C 0.53617(17) 0.56463(18) 0.54952(18) 0.0184(7) Uani 1 1 d . . . . .
C24B C 0.45450(16) 0.59203(17) 0.6407(2) 0.0192(7) Uani 1 1 d . . . . .
C25B C 0.59667(17) 0.53178(19) 0.44198(19) 0.0183(7) Uani 1 1 d . . . . .
C26B C 0.55299(18) 0.53828(19) 0.3904(2) 0.0219(8) Uani 1 1 d . . . . .
H26B H 0.5107 0.5383 0.4006 0.026 Uiso 1 1 calc R . . . .
C27B C 0.5731(2) 0.5448(2) 0.3224(2) 0.0248(8) Uani 1 1 d . . . . .
H27B H 0.5436 0.5483 0.2879 0.030 Uiso 1 1 calc R . . . .
C28B C 0.6348(2) 0.54618(19) 0.3062(2) 0.0259(9) Uani 1 1 d . . . . .
C29B C 0.67860(19) 0.5394(2) 0.3586(2) 0.0271(8) Uani 1 1 d . . . . .
H29B H 0.7209 0.5400 0.3483 0.033 Uiso 1 1 calc R . . . .
C30B C 0.65983(18) 0.5316(2) 0.4256(2) 0.0242(8) Uani 1 1 d . . . . .
H30B H 0.6894 0.5262 0.4599 0.029 Uiso 1 1 calc R . . . .
C31B C 0.40229(17) 0.6099(2) 0.6017(2) 0.0217(8) Uani 1 1 d . . . . .
H31B H 0.4020 0.6002 0.5551 0.026 Uiso 1 1 calc R . . . .
C32B C 0.35072(17) 0.6423(2) 0.6327(2) 0.0268(8) Uani 1 1 d . . . . .
H32B H 0.3159 0.6534 0.6064 0.032 Uiso 1 1 calc R . . . .
C33B C 0.34994(18) 0.6586(2) 0.7019(2) 0.0255(8) Uani 1 1 d . . . . .
C34B C 0.4022(2) 0.6405(2) 0.7402(2) 0.0267(9) Uani 1 1 d . . . . .
H34B H 0.4028 0.6511 0.7865 0.032 Uiso 1 1 calc R . . . .
C35B C 0.45337(18) 0.60702(19) 0.7105(2) 0.0211(8) Uani 1 1 d . . . . .
H35B H 0.4875 0.5943 0.7372 0.025 Uiso 1 1 calc R . . . .
C36B C 0.6556(2) 0.5541(2) 0.2326(2) 0.0354(10) Uani 1 1 d . . . . .
H36D H 0.6453 0.5091 0.2080 0.053 Uiso 1 1 calc GR . . . .
H36E H 0.6998 0.5620 0.2311 0.053 Uiso 1 1 calc GR . . . .
H36F H 0.6348 0.5963 0.2122 0.053 Uiso 1 1 calc GR . . . .
C37B C 0.2945(2) 0.6970(3) 0.7345(3) 0.0448(12) Uani 1 1 d . . . . .
H37D H 0.2803 0.6676 0.7724 0.067 Uiso 1 1 calc GR . . . .
H37E H 0.2616 0.7015 0.7016 0.067 Uiso 1 1 calc GR . . . .
H37F H 0.3065 0.7461 0.7500 0.067 Uiso 1 1 calc GR . . . .
N1S N 0.5968(3) 0.7576(3) 0.2408(3) 0.0848(19) Uani 1 1 d . . . . .
C1S C 0.6085(3) 0.7474(3) 0.2969(4) 0.0562(15) Uani 1 1 d . . . . .
C2S C 0.6206(3) 0.7360(3) 0.3671(3) 0.0542(14) Uani 1 1 d . . . . .
H2SA H 0.6067 0.7790 0.3924 0.081 Uiso 1 1 calc GR . . . .
H2SB H 0.6645 0.7292 0.3739 0.081 Uiso 1 1 calc GR . . . .
H2SC H 0.5987 0.6921 0.3825 0.081 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
Cl2B O3B 1.443(3) . ?
Cl2B O4B 1.411(4) . ?
Cl2B O5B 1.434(3) . ?
Cl2B O6B 1.420(4) . ?
Cl2A O3A 1.445(3) . ?
Cl2A O4A 1.446(3) . ?
Cl2A O5A 1.428(3) . ?
Cl2A O6A 1.437(3) . ?
O1S C3S 1.291(8) . ?
O1S C5S 1.404(6) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S C4S 1.520(9) . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C5S C6S 1.484(8) . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
Co1A O1A 2.034(3) . ?
Co1A O2A 2.030(2) . ?
Co1A N1A 2.146(3) . ?
Co1A N2A 2.152(3) . ?
Co1A N3A 2.114(3) . ?
Co1A N4A 2.109(3) . ?
Cl1A C23A 1.766(3) . ?
O1A C22A 1.260(4) . ?
O2A C21A 1.262(4) . ?
N1A C6A 1.344(5) . ?
N1A C10A 1.342(5) . ?
N2A C1A 1.334(5) . ?
N2A C5A 1.346(5) . ?
N3A C11A 1.338(5) . ?
N3A C15A 1.357(5) . ?
N4A C16A 1.349(5) . ?
N4A C20A 1.331(5) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.383(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.373(6) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.405(6) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.388(5) . ?
C5A C6A 1.486(5) . ?
C6A C7A 1.387(6) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.394(6) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.379(6) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.372(6) . ?
C10A H10A 0.9300 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.384(6) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.369(7) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.396(6) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.402(5) . ?
C15A C16A 1.480(6) . ?
C16A C17A 1.389(5) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.368(6) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.372(6) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.389(6) . ?
C20A H20A 0.9300 . ?
C21A C23A 1.412(5) . ?
C21A C24A 1.497(5) . ?
C22A C23A 1.406(5) . ?
C22A C25A 1.511(5) . ?
C24A C31A 1.387(6) . ?
C24A C35A 1.398(6) . ?
C25A C26A 1.396(5) . ?
C25A C30A 1.391(5) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.370(6) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.412(6) . ?
C28A C29A 1.390(6) . ?
C28A C36A 1.505(6) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.396(6) . ?
C30A H30A 0.9300 . ?
C31A H31A 0.9300 . ?
C31A C32A 1.391(5) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.379(7) . ?
C33A C34A 1.396(6) . ?
C33A C37A 1.508(6) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.392(6) . ?
C35A H35A 0.9300 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
Co1B O1B 2.024(3) . ?
Co1B O2B 2.027(2) . ?
Co1B N1B 2.134(3) . ?
Co1B N2B 2.139(3) . ?
Co1B N3B 2.110(3) . ?
Co1B N4B 2.106(3) . ?
Cl1B C23B 1.759(3) . ?
O1B C22B 1.280(4) . ?
O2B C21B 1.262(4) . ?
N1B C6B 1.361(5) . ?
N1B C10B 1.334(5) . ?
N2B C1B 1.349(5) . ?
N2B C5B 1.340(5) . ?
N3B C11B 1.349(5) . ?
N3B C15B 1.350(5) . ?
N4B C16B 1.351(5) . ?
N4B C20B 1.345(5) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.396(6) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.370(7) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.360(7) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.401(5) . ?
C5B C6B 1.478(6) . ?
C6B C7B 1.383(6) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.383(6) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.364(7) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.394(6) . ?
C10B H10B 0.9300 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.381(6) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.385(7) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.381(6) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.370(5) . ?
C15B C16B 1.494(6) . ?
C16B C17B 1.392(5) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.386(6) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.400(6) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.376(5) . ?
C20B H20B 0.9300 . ?
C21B C23B 1.420(5) . ?
C21B C24B 1.491(5) . ?
C22B C23B 1.411(5) . ?
C22B C25B 1.500(5) . ?
C24B C31B 1.394(5) . ?
C24B C35B 1.396(6) . ?
C25B C26B 1.385(5) . ?
C25B C30B 1.394(5) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.407(6) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.365(6) . ?
C28B C29B 1.400(6) . ?
C28B C36B 1.518(6) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.383(6) . ?
C30B H30B 0.9300 . ?
C31B H31B 0.9300 . ?
C31B C32B 1.389(5) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.391(6) . ?
C33B C34B 1.389(6) . ?
C33B C37B 1.513(6) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.379(5) . ?
C35B H35B 0.9300 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
N1S C1S 1.144(8) . ?
C1S C2S 1.417(9) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4B Cl2B O3B 108.5(2) . . ?
O4B Cl2B O5B 109.0(2) . . ?
O4B Cl2B O6B 112.7(3) . . ?
O5B Cl2B O3B 107.98(19) . . ?
O6B Cl2B O3B 107.8(3) . . ?
O6B Cl2B O5B 110.7(2) . . ?
O3A Cl2A O4A 109.2(2) . . ?
O5A Cl2A O3A 109.4(2) . . ?
O5A Cl2A O4A 109.9(2) . . ?
O5A Cl2A O6A 110.07(19) . . ?
O6A Cl2A O3A 109.34(17) . . ?
O6A Cl2A O4A 108.89(19) . . ?
C3S O1S C5S 114.0(5) . . ?
O1S C3S H3SA 108.9 . . ?
O1S C3S H3SB 108.9 . . ?
O1S C3S C4S 113.3(6) . . ?
H3SA C3S H3SB 107.7 . . ?
C4S C3S H3SA 108.9 . . ?
C4S C3S H3SB 108.9 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O1S C5S H5SA 109.1 . . ?
O1S C5S H5SB 109.1 . . ?
O1S C5S C6S 112.4(4) . . ?
H5SA C5S H5SB 107.9 . . ?
C6S C5S H5SA 109.1 . . ?
C6S C5S H5SB 109.1 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O1A Co1A N1A 168.96(10) . . ?
O1A Co1A N2A 92.73(11) . . ?
O1A Co1A N3A 97.44(11) . . ?
O1A Co1A N4A 89.61(11) . . ?
O2A Co1A O1A 86.70(10) . . ?
O2A Co1A N1A 89.36(10) . . ?
O2A Co1A N2A 87.42(11) . . ?
O2A Co1A N3A 93.09(11) . . ?
O2A Co1A N4A 168.98(11) . . ?
N1A Co1A N2A 76.79(12) . . ?
N3A Co1A N1A 93.06(12) . . ?
N3A Co1A N2A 169.83(13) . . ?
N4A Co1A N1A 96.06(11) . . ?
N4A Co1A N2A 103.14(12) . . ?
N4A Co1A N3A 77.09(12) . . ?
C22A O1A Co1A 127.9(2) . . ?
C21A O2A Co1A 129.3(2) . . ?
C6A N1A Co1A 114.4(2) . . ?
C10A N1A Co1A 127.0(3) . . ?
C10A N1A C6A 118.6(3) . . ?
C1A N2A Co1A 125.4(3) . . ?
C1A N2A C5A 118.7(3) . . ?
C5A N2A Co1A 113.3(2) . . ?
C11A N3A Co1A 124.8(3) . . ?
C11A N3A C15A 118.9(3) . . ?
C15A N3A Co1A 116.0(3) . . ?
C16A N4A Co1A 116.3(2) . . ?
C20A N4A Co1A 125.0(3) . . ?
C20A N4A C16A 118.6(3) . . ?
N2A C1A H1A 118.3 . . ?
N2A C1A C2A 123.4(4) . . ?
C2A C1A H1A 118.3 . . ?
C1A C2A H2A 120.8 . . ?
C3A C2A C1A 118.3(4) . . ?
C3A C2A H2A 120.8 . . ?
C2A C3A H3A 120.4 . . ?
C2A C3A C4A 119.2(4) . . ?
C4A C3A H3A 120.4 . . ?
C3A C4A H4A 120.7 . . ?
C5A C4A C3A 118.7(4) . . ?
C5A C4A H4A 120.7 . . ?
N2A C5A C4A 121.7(4) . . ?
N2A C5A C6A 115.2(3) . . ?
C4A C5A C6A 123.1(4) . . ?
N1A C6A C5A 116.3(3) . . ?
N1A C6A C7A 121.5(4) . . ?
C7A C6A C5A 122.2(3) . . ?
C6A C7A H7A 120.4 . . ?
C6A C7A C8A 119.1(4) . . ?
C8A C7A H7A 120.4 . . ?
C7A C8A H8A 120.5 . . ?
C9A C8A C7A 118.9(4) . . ?
C9A C8A H8A 120.5 . . ?
C8A C9A H9A 120.6 . . ?
C10A C9A C8A 118.7(4) . . ?
C10A C9A H9A 120.6 . . ?
N1A C10A C9A 123.1(4) . . ?
N1A C10A H10A 118.5 . . ?
C9A C10A H10A 118.5 . . ?
N3A C11A H11A 118.6 . . ?
N3A C11A C12A 122.8(4) . . ?
C12A C11A H11A 118.6 . . ?
C11A C12A H12A 120.5 . . ?
C13A C12A C11A 118.9(4) . . ?
C13A C12A H12A 120.5 . . ?
C12A C13A H13A 120.2 . . ?
C12A C13A C14A 119.6(4) . . ?
C14A C13A H13A 120.2 . . ?
C13A C14A H14A 120.7 . . ?
C13A C14A C15A 118.6(4) . . ?
C15A C14A H14A 120.7 . . ?
N3A C15A C14A 121.2(4) . . ?
N3A C15A C16A 114.8(3) . . ?
C14A C15A C16A 124.0(3) . . ?
N4A C16A C15A 115.4(3) . . ?
N4A C16A C17A 121.6(4) . . ?
C17A C16A C15A 123.0(4) . . ?
C16A C17A H17A 120.3 . . ?
C18A C17A C16A 119.4(4) . . ?
C18A C17A H17A 120.3 . . ?
C17A C18A H18A 120.4 . . ?
C17A C18A C19A 119.1(4) . . ?
C19A C18A H18A 120.4 . . ?
C18A C19A H19A 120.5 . . ?
C18A C19A C20A 119.1(4) . . ?
C20A C19A H19A 120.5 . . ?
N4A C20A C19A 122.2(4) . . ?
N4A C20A H20A 118.9 . . ?
C19A C20A H20A 118.9 . . ?
O2A C21A C23A 123.2(3) . . ?
O2A C21A C24A 114.1(3) . . ?
C23A C21A C24A 122.6(3) . . ?
O1A C22A C23A 124.5(3) . . ?
O1A C22A C25A 114.3(3) . . ?
C23A C22A C25A 121.1(3) . . ?
C21A C23A Cl1A 117.2(3) . . ?
C22A C23A Cl1A 118.0(3) . . ?
C22A C23A C21A 124.7(3) . . ?
C31A C24A C21A 120.9(4) . . ?
C31A C24A C35A 119.4(4) . . ?
C35A C24A C21A 119.1(3) . . ?
C26A C25A C22A 122.0(3) . . ?
C30A C25A C22A 118.7(3) . . ?
C30A C25A C26A 119.1(4) . . ?
C25A C26A H26A 119.8 . . ?
C27A C26A C25A 120.5(4) . . ?
C27A C26A H26A 119.8 . . ?
C26A C27A H27A 119.3 . . ?
C26A C27A C28A 121.3(4) . . ?
C28A C27A H27A 119.3 . . ?
C27A C28A C36A 120.9(4) . . ?
C29A C28A C27A 117.8(4) . . ?
C29A C28A C36A 121.3(4) . . ?
C28A C29A H29A 119.5 . . ?
C28A C29A C30A 121.0(4) . . ?
C30A C29A H29A 119.5 . . ?
C25A C30A C29A 120.3(4) . . ?
C25A C30A H30A 119.9 . . ?
C29A C30A H30A 119.9 . . ?
C24A C31A H31A 119.7 . . ?
C24A C31A C32A 120.5(4) . . ?
C32A C31A H31A 119.7 . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A C31A 120.7(4) . . ?
C33A C32A H32A 119.7 . . ?
C32A C33A C34A 118.9(4) . . ?
C32A C33A C37A 120.3(4) . . ?
C34A C33A C37A 120.8(4) . . ?
C33A C34A H34A 119.5 . . ?
C35A C34A C33A 121.1(4) . . ?
C35A C34A H34A 119.5 . . ?
C24A C35A H35A 120.3 . . ?
C34A C35A C24A 119.4(4) . . ?
C34A C35A H35A 120.3 . . ?
C28A C36A H36A 109.5 . . ?
C28A C36A H36B 109.5 . . ?
C28A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33A C37A H37A 109.5 . . ?
C33A C37A H37B 109.5 . . ?
C33A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O1B Co1B O2B 86.70(10) . . ?
O1B Co1B N1B 170.22(11) . . ?
O1B Co1B N2B 94.03(12) . . ?
O1B Co1B N3B 93.29(12) . . ?
O1B Co1B N4B 92.88(11) . . ?
O2B Co1B N1B 89.47(11) . . ?
O2B Co1B N2B 89.19(11) . . ?
O2B Co1B N3B 94.63(11) . . ?
O2B Co1B N4B 171.70(11) . . ?
N1B Co1B N2B 76.90(12) . . ?
N3B Co1B N1B 95.99(12) . . ?
N3B Co1B N2B 171.93(12) . . ?
N4B Co1B N1B 92.19(11) . . ?
N4B Co1B N2B 99.11(12) . . ?
N4B Co1B N3B 77.11(12) . . ?
C22B O1B Co1B 129.4(2) . . ?
C21B O2B Co1B 130.7(2) . . ?
C6B N1B Co1B 115.2(3) . . ?
C10B N1B Co1B 126.5(3) . . ?
C10B N1B C6B 118.3(3) . . ?
C1B N2B Co1B 124.9(3) . . ?
C5B N2B Co1B 114.8(3) . . ?
C5B N2B C1B 118.8(4) . . ?
C11B N3B Co1B 124.6(3) . . ?
C11B N3B C15B 118.8(3) . . ?
C15B N3B Co1B 116.6(2) . . ?
C16B N4B Co1B 116.4(3) . . ?
C20B N4B Co1B 125.0(2) . . ?
C20B N4B C16B 118.6(3) . . ?
N2B C1B H1B 119.3 . . ?
N2B C1B C2B 121.4(4) . . ?
C2B C1B H1B 119.3 . . ?
C1B C2B H2B 120.5 . . ?
C3B C2B C1B 119.0(4) . . ?
C3B C2B H2B 120.5 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0(4) . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.5 . . ?
C3B C4B C5B 119.0(4) . . ?
C5B C4B H4B 120.5 . . ?
N2B C5B C4B 121.7(4) . . ?
N2B C5B C6B 115.9(3) . . ?
C4B C5B C6B 122.4(4) . . ?
N1B C6B C5B 115.3(3) . . ?
N1B C6B C7B 121.1(4) . . ?
C7B C6B C5B 123.5(4) . . ?
C6B C7B H7B 120.1 . . ?
C8B C7B C6B 119.7(4) . . ?
C8B C7B H7B 120.1 . . ?
C7B C8B H8B 120.4 . . ?
C9B C8B C7B 119.3(4) . . ?
C9B C8B H8B 120.4 . . ?
C8B C9B H9B 120.7 . . ?
C8B C9B C10B 118.7(4) . . ?
C10B C9B H9B 120.7 . . ?
N1B C10B C9B 122.8(4) . . ?
N1B C10B H10B 118.6 . . ?
C9B C10B H10B 118.6 . . ?
N3B C11B H11B 119.3 . . ?
N3B C11B C12B 121.4(4) . . ?
C12B C11B H11B 119.3 . . ?
C11B C12B H12B 120.3 . . ?
C11B C12B C13B 119.5(4) . . ?
C13B C12B H12B 120.3 . . ?
C12B C13B H13B 120.7 . . ?
C14B C13B C12B 118.7(4) . . ?
C14B C13B H13B 120.7 . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B C13B 119.4(4) . . ?
C15B C14B H14B 120.3 . . ?
N3B C15B C14B 122.1(4) . . ?
N3B C15B C16B 114.4(3) . . ?
C14B C15B C16B 123.4(3) . . ?
N4B C16B C15B 115.2(3) . . ?
N4B C16B C17B 121.6(4) . . ?
C17B C16B C15B 123.2(3) . . ?
C16B C17B H17B 120.3 . . ?
C18B C17B C16B 119.3(4) . . ?
C18B C17B H17B 120.3 . . ?
C17B C18B H18B 120.5 . . ?
C17B C18B C19B 119.0(4) . . ?
C19B C18B H18B 120.5 . . ?
C18B C19B H19B 120.8 . . ?
C20B C19B C18B 118.4(4) . . ?
C20B C19B H19B 120.8 . . ?
N4B C20B C19B 123.1(4) . . ?
N4B C20B H20B 118.4 . . ?
C19B C20B H20B 118.4 . . ?
O2B C21B C23B 122.9(3) . . ?
O2B C21B C24B 114.6(3) . . ?
C23B C21B C24B 122.5(3) . . ?
O1B C22B C23B 123.8(3) . . ?
O1B C22B C25B 114.1(3) . . ?
C23B C22B C25B 122.1(3) . . ?
C21B C23B Cl1B 118.0(3) . . ?
C22B C23B Cl1B 117.2(3) . . ?
C22B C23B C21B 124.8(3) . . ?
C31B C24B C21B 121.9(4) . . ?
C31B C24B C35B 118.8(3) . . ?
C35B C24B C21B 118.6(3) . . ?
C26B C25B C22B 121.1(3) . . ?
C26B C25B C30B 119.4(3) . . ?
C30B C25B C22B 119.2(3) . . ?
C25B C26B H26B 120.2 . . ?
C25B C26B C27B 119.5(4) . . ?
C27B C26B H26B 120.2 . . ?
C26B C27B H27B 119.3 . . ?
C28B C27B C26B 121.4(4) . . ?
C28B C27B H27B 119.3 . . ?
C27B C28B C29B 118.6(4) . . ?
C27B C28B C36B 120.7(4) . . ?
C29B C28B C36B 120.7(4) . . ?
C28B C29B H29B 119.6 . . ?
C30B C29B C28B 120.9(4) . . ?
C30B C29B H29B 119.6 . . ?
C25B C30B H30B 119.9 . . ?
C29B C30B C25B 120.2(4) . . ?
C29B C30B H30B 119.9 . . ?
C24B C31B H31B 120.2 . . ?
C32B C31B C24B 119.7(4) . . ?
C32B C31B H31B 120.2 . . ?
C31B C32B H32B 119.2 . . ?
C31B C32B C33B 121.6(4) . . ?
C33B C32B H32B 119.2 . . ?
C32B C33B C37B 121.1(4) . . ?
C34B C33B C32B 118.1(4) . . ?
C34B C33B C37B 120.9(4) . . ?
C33B C34B H34B 119.5 . . ?
C35B C34B C33B 121.1(4) . . ?
C35B C34B H34B 119.5 . . ?
C24B C35B H35B 119.6 . . ?
C34B C35B C24B 120.8(4) . . ?
C34B C35B H35B 119.6 . . ?
C28B C36B H36D 109.5 . . ?
C28B C36B H36E 109.5 . . ?
C28B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C33B C37B H37D 109.5 . . ?
C33B C37B H37E 109.5 . . ?
C33B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
N1S C1S C2S 177.6(8) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

_olex2_submission_original_sample_id 'Complex 9'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52769
2 0.47231

# start Validation Reply Form
_vrf_PLAT910_lb15                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: The reflections were observed, however their proximity to
the beamstop inhibited accurate intensity measurement and these reflections
have been excluded from the data used for refinement. The reflections 110, 
and 001 are the exceptions and were not observed, hidden by the beamstop.
;
####################################################################### 
# 
# 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_finalizetake3
_database_code_depnum_ccdc_archive 'CCDC 2201204'
loop_
_audit_author_name
_audit_author_address
'Stephen N. Anderson'
;Utah State University
United States of America
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
steve.anderson@usu.edu
josiahelsberg@gmail.com
lisa.berreau@usu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 Co N6, 2(Cl O4)'
_chemical_formula_sum            'C24 H22 Cl2 Co N6 O8'
_chemical_formula_weight         652.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co1 Cl2 O8 N6 C24 H22'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

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

_cell_length_a                   10.0272(8)
_cell_length_b                   10.2270(6)
_cell_length_c                   15.4354(6)
_cell_angle_alpha                82.304(4)
_cell_angle_beta                 83.219(4)
_cell_angle_gamma                61.217(7)
_cell_volume                     1372.19(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8610
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.2270
_cell_measurement_theta_min      2.2760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             666
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -2 0.0525
8 -5 9 0.0771
-1 -9 -17 0.0687
-1 9 17 0.0802
0 -12 6 0.0898
9 8 18 0.0906
-5 7 13 0.0800
-1 0 0 0.0911
-1 0 -1 0.1111
0 2 -1 0.1028
-1 -2 1 0.0932
1 2 -1 0.0893
-1 -1 2 0.0997
1 9 17 0.0830
-1 -2 -2 0.0870
1 1 -1 0.0790
-2 -2 1 0.1064
-2 -2 -1 0.0905
2 1 -2 0.0588
-2 -1 1 0.1021
2 1 -1 0.0648
1 1 -2 0.0861
-2 -1 0 0.0924
-2 -1 -1 0.0994
-2 -1 -2 0.1113
0 1 0 0.1010
-1 0 1 0.0906
11 11 -6 0.0761
1 0 -1 0.0317
1 2 2 0.0986
-7 -14 0 0.0865
-2 1 0 0.0951
0 0 1 0.0941
1 1 22 0.0911
1 -8 -17 0.0616
9 -4 9 0.0771
-2 1 -2 0.1092
-9 4 8 0.0816
-7 -14 -7 0.0820

_exptl_crystal_preparation       
'Cobalt(II) hexahydrate perchlorate in acetonitrile with 2 eq of bpy stirred for 30 min.'
_exptl_crystal_recrystallization_method 
'Slow diffusion with diethylether and acetonitrile'
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.122
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9983 -1.0011 -1.9962 0.0994 -0.0200 0.1299
7.9894 -5.0040 9.0002 0.9427 -0.2988 -0.1067
-1.0060 -9.0051 -16.9728 0.3509 0.3387 0.8600
-0.9922 9.0061 16.9716 -0.4625 -0.2345 -0.9129
-0.0086 -12.0030 6.0056 0.9625 0.3180 -0.0786
8.9982 8.0012 17.9777 0.1831 -0.7301 -0.6766
-4.9901 7.0067 12.9755 -0.5986 0.0381 -0.8121
-0.9991 0.0005 -0.0006 -0.0558 0.0521 -0.0265
-0.9991 0.0003 -0.9995 -0.0705 0.0543 0.0175
0.0014 2.0005 -1.0009 -0.1604 -0.0530 0.0131
-1.0005 -2.0000 1.0003 0.1046 0.1051 -0.0396
1.0005 2.0000 -1.0003 -0.1046 -0.1051 0.0396
-0.9998 -0.9995 1.9982 0.0464 0.0752 -0.0990
1.0060 9.0051 16.9728 -0.3509 -0.3387 -0.8600
-1.0006 -2.0005 -1.9964 0.0606 0.1118 0.0923
0.9998 0.9997 -0.9993 -0.0317 -0.0775 0.0550
-1.9997 -1.9995 0.9997 0.0488 0.1572 -0.0661
-1.9997 -1.9999 -0.9981 0.0195 0.1617 0.0219
1.9989 0.9991 -1.9976 0.0094 -0.1273 0.1255
-1.9989 -0.9992 0.9987 -0.0241 0.1296 -0.0815
1.9989 0.9992 -0.9987 0.0241 -0.1296 0.0815
0.9998 0.9995 -1.9982 -0.0464 -0.0752 0.0990
-1.9989 -0.9994 -0.0002 -0.0387 0.1318 -0.0375
-1.9990 -0.9995 -0.9991 -0.0534 0.1341 0.0064
-1.9990 -0.9997 -1.9980 -0.0680 0.1363 0.0504
0.0007 1.0003 -0.0010 -0.0729 -0.0276 -0.0154
-0.9991 0.0006 0.9983 -0.0411 0.0499 -0.0705
10.9981 10.9974 -5.9977 -0.2758 -0.8635 0.3854
0.9991 -0.0006 -0.9983 0.0411 -0.0499 0.0705
1.0006 2.0005 1.9964 -0.0606 -0.1118 -0.0923
-7.0040 -14.0013 0.0099 0.6297 0.7513 0.0306
-1.9975 1.0013 -0.0023 -0.1845 0.0766 -0.0684
0.0000 0.0002 0.9989 0.0147 -0.0022 -0.0440
1.0003 1.0033 21.9754 0.3055 -0.1289 -0.9564
0.9929 -8.0058 -16.9726 0.3896 0.2069 0.8975
8.9892 -4.0041 8.9998 0.9257 -0.3785 -0.0956
-1.9975 1.0010 -2.0001 -0.2138 0.0811 0.0195
-8.9888 4.0068 7.9815 -0.6764 0.3405 -0.6519
-7.0041 -14.0024 -6.9825 0.5270 0.7670 0.3385

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25701
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.549
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  34.00   0.50    6.16    --   20.00  54.00 170.30   78
  2  ω     71.00  96.00   0.50    6.16    --   20.00  54.00 170.30   50
  3  ω    -71.00 -17.00   0.50    6.16    --   20.00  54.00  30.00  108
  4  ω    -12.00  39.00   0.50    6.16    --   20.00  54.00  30.00  102
  5  ω     54.00 110.00   0.50    6.16    --   20.00  54.00  30.00  112
  6  ω    -71.00 110.00   0.50    6.16    --   20.00  54.00 -90.00  362
  7  ω    -69.00 -19.00   0.50    6.16    --   20.00  54.00 120.00  100
  8  ω     23.00  49.00   0.50    6.16    --   20.00  54.00 120.00   52
  9  ω     66.00 100.00   0.50    6.16    --   20.00  54.00 120.00   68
 10  ω    -35.00   9.00   0.50    6.16    --   20.00  54.00-120.00   88
 11  ω    -69.00  67.00   0.50    6.16    --   20.00  54.00 -30.00  272
 12  ω    -69.00  11.00   0.50    6.16    --   20.00  54.00  90.00  160
 13  ω     82.00 107.00   0.50    6.16    --   20.00  54.00  90.00   50
 14  ω    -16.00   9.00   0.50    6.16    --   20.00  54.00   0.00   50
 15  ω     53.00  78.00   0.50    6.16    --   20.00  54.00   0.00   50
 16  ω    -59.00 -34.00   0.50    6.16    --   20.00  54.00  60.00   50
 17  ω     40.00  65.00   0.50    6.16    --   20.00  54.00  60.00   50
 18  ω    -72.00  47.00   0.50    6.16    --   20.00  54.00-150.00  238
 19  ω    -66.00 -40.00   0.50    6.16    --   20.00  54.00 170.30   52
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0558082000
_diffrn_orient_matrix_UB_12      -0.0728784000
_diffrn_orient_matrix_UB_13      0.0146869000
_diffrn_orient_matrix_UB_21      -0.0521574000
_diffrn_orient_matrix_UB_22      -0.0275727000
_diffrn_orient_matrix_UB_23      -0.0022334000
_diffrn_orient_matrix_UB_31      0.0265316000
_diffrn_orient_matrix_UB_32      -0.0154916000
_diffrn_orient_matrix_UB_33      -0.0440198000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          None
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6251
_reflns_number_total             7973
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+0.4308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          None
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C3(H3), C4(H4), C20(H20), C2(H2), C1(H1), C7(H7),
 C11(H11), C12(H12), C9(H9), C18(H18), C10(H10), C8(H8), C13(H13), C19(H19)
1.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.53212(3) 0.44371(2) 0.75383(2) 0.01372(6) Uani 1 1 d . . . . .
Cl2 Cl 0.80417(5) 0.86193(5) 0.13868(3) 0.01905(9) Uani 1 1 d . . . . .
Cl1 Cl 0.88028(5) 0.81529(5) 0.63415(3) 0.01879(9) Uani 1 1 d . . . . .
O6 O 0.94518(15) 0.86682(15) 0.13726(9) 0.0263(3) Uani 1 1 d . . . . .
O3 O 1.03221(15) 0.79487(15) 0.63621(10) 0.0279(3) Uani 1 1 d . . . . .
O1 O 0.76999(15) 0.96971(15) 0.64622(9) 0.0275(3) Uani 1 1 d . . . . .
O8 O 0.70288(16) 0.93812(16) 0.21098(9) 0.0285(3) Uani 1 1 d . . . . .
O7 O 0.73189(16) 0.93512(16) 0.05750(9) 0.0288(3) Uani 1 1 d . . . . .
O2 O 0.86162(17) 0.77948(16) 0.55088(9) 0.0292(3) Uani 1 1 d . . . . .
O4 O 0.85438(17) 0.71889(16) 0.70321(9) 0.0313(3) Uani 1 1 d . . . . .
N4 N 0.33102(16) 0.57690(15) 0.82959(9) 0.0144(3) Uani 1 1 d . . . . .
O5 O 0.83364(18) 0.70886(15) 0.14732(10) 0.0341(4) Uani 1 1 d . . . . .
N3 N 0.61612(16) 0.51018(15) 0.85003(9) 0.0158(3) Uani 1 1 d . . . . .
N1 N 0.48784(16) 0.63624(15) 0.66554(9) 0.0142(3) Uani 1 1 d . . . . .
N6 N 0.75430(18) 0.31154(17) 0.69520(10) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.41449(16) 0.42228(15) 0.65545(9) 0.0152(3) Uani 1 1 d . . . . .
N5 N 0.56653(18) 0.23612(16) 0.82382(10) 0.0206(3) Uani 1 1 d . . . . .
C5 C 0.40151(18) 0.65839(18) 0.59898(11) 0.0136(3) Uani 1 1 d . . . . .
C6 C 0.36275(18) 0.53735(18) 0.59252(10) 0.0135(3) Uani 1 1 d . . . . .
C15 C 0.5083(2) 0.61164(18) 0.90266(11) 0.0148(3) Uani 1 1 d . . . . .
C16 C 0.34794(19) 0.65195(18) 0.88944(11) 0.0145(3) Uani 1 1 d . . . . .
C17 C 0.2240(2) 0.7572(2) 0.93531(12) 0.0208(4) Uani 1 1 d . . . . .
H17 H 0.238369 0.808443 0.975660 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5472(2) 0.67085(19) 0.96454(11) 0.0184(3) Uani 1 1 d . . . . .
H14 H 0.471555 0.741151 0.999458 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3944(2) 0.89411(19) 0.55255(12) 0.0186(4) Uani 1 1 d . . . . .
H3 H 0.362767 0.980834 0.514552 0.022 Uiso 1 1 calc R U . . .
C4 C 0.35258(19) 0.78708(19) 0.54153(11) 0.0169(3) Uani 1 1 d . . . . .
H4 H 0.292358 0.801136 0.496165 0.020 Uiso 1 1 calc R U . . .
C23 C 0.8747(2) 0.2223(2) 0.67551(11) 0.0182(3) Uani 1 1 d . . . . .
C21 C 0.5956(2) 0.11374(19) 0.84099(11) 0.0167(3) Uani 1 1 d . . . . .
C20 C 0.1897(2) 0.60441(19) 0.81640(11) 0.0182(3) Uani 1 1 d . . . . .
H20 H 0.177496 0.552507 0.775557 0.022 Uiso 1 1 calc R U . . .
C2 C 0.4836(2) 0.87115(19) 0.62039(12) 0.0182(3) Uani 1 1 d . . . . .
H2 H 0.512846 0.941783 0.629110 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5284(2) 0.74039(19) 0.67503(11) 0.0175(3) Uani 1 1 d . . . . .
H1 H 0.589392 0.723985 0.720446 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2774(2) 0.5422(2) 0.52709(11) 0.0188(4) Uani 1 1 d . . . . .
H7 H 0.244324 0.621928 0.483951 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7635(2) 0.4676(2) 0.85996(12) 0.0201(4) Uani 1 1 d . . . . .
H11 H 0.837802 0.398130 0.824077 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8091(2) 0.5225(2) 0.92106(12) 0.0213(4) Uani 1 1 d . . . . .
H12 H 0.911931 0.490695 0.926057 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2924(2) 0.3111(2) 0.59108(12) 0.0220(4) Uani 1 1 d . . . . .
H9 H 0.268940 0.233247 0.592512 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6319(2) -0.04159(18) 0.86250(12) 0.0201(4) Uani 1 1 d . . . . .
H22A H 0.688624 -0.098101 0.813796 0.024 Uiso 1 1 calc R U . . .
H22B H 0.539272 -0.048457 0.875094 0.024 Uiso 1 1 calc R U . . .
H22C H 0.691840 -0.081209 0.912877 0.024 Uiso 1 1 calc R U . . .
C18 C 0.0787(2) 0.7857(2) 0.92080(13) 0.0237(4) Uani 1 1 d . . . . .
H18 H -0.005864 0.856688 0.950799 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3787(2) 0.3120(2) 0.65402(12) 0.0202(4) Uani 1 1 d . . . . .
H10 H 0.413670 0.232651 0.697355 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2413(2) 0.4275(2) 0.52596(12) 0.0212(4) Uani 1 1 d . . . . .
H8 H 0.183920 0.429041 0.482316 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6994(2) 0.6253(2) 0.97457(12) 0.0211(4) Uani 1 1 d . . . . .
H13 H 0.727114 0.663404 1.016639 0.025 Uiso 1 1 calc R U . . .
C24 C 1.0269(2) 0.1112(2) 0.64858(13) 0.0237(4) Uani 1 1 d . . . . .
H24A H 1.053608 0.140042 0.590079 0.028 Uiso 1 1 calc R U . . .
H24B H 1.029789 0.015715 0.650138 0.028 Uiso 1 1 calc R U . . .
H24C H 1.098257 0.104160 0.687678 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0611(2) 0.7070(2) 0.86111(12) 0.0221(4) Uani 1 1 d . . . . .
H19 H -0.035293 0.722462 0.851029 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 2.1246(14) . ?
Co1 N3 2.1198(15) . ?
Co1 N1 2.1245(14) . ?
Co1 N6 2.1356(16) . ?
Co1 N2 2.1228(14) . ?
Co1 N5 2.1358(15) . ?
Cl2 O6 1.4362(14) . ?
Cl2 O8 1.4447(13) . ?
Cl2 O7 1.4480(13) . ?
Cl2 O5 1.4365(14) . ?
Cl1 O3 1.4384(14) . ?
Cl1 O1 1.4492(13) . ?
Cl1 O2 1.4388(14) . ?
Cl1 O4 1.4405(14) . ?
N4 C16 1.350(2) . ?
N4 C20 1.340(2) . ?
N3 C15 1.358(2) . ?
N3 C11 1.346(2) . ?
N1 C5 1.347(2) . ?
N1 C1 1.339(2) . ?
N6 C23 1.144(2) . ?
N2 C6 1.350(2) . ?
N2 C10 1.341(2) . ?
N5 C21 1.140(2) . ?
C5 C6 1.483(2) . ?
C5 C4 1.388(2) . ?
C6 C7 1.380(2) . ?
C15 C16 1.488(2) . ?
C15 C14 1.379(2) . ?
C16 C17 1.383(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(2) . ?
C3 C2 1.380(2) . ?
C4 H4 0.9300 . ?
C23 C24 1.449(2) . ?
C21 C22 1.448(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.386(2) . ?
C2 H2 0.9300 . ?
C2 C1 1.382(2) . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.386(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(3) . ?
C9 C8 1.380(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.379(3) . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N6 170.27(6) . . ?
N4 Co1 N5 94.82(6) . . ?
N3 Co1 N4 77.22(6) . . ?
N3 Co1 N1 94.48(5) . . ?
N3 Co1 N6 93.24(6) . . ?
N3 Co1 N2 168.65(5) . . ?
N3 Co1 N5 95.74(6) . . ?
N1 Co1 N4 88.68(5) . . ?
N1 Co1 N6 94.04(6) . . ?
N1 Co1 N5 169.70(6) . . ?
N6 Co1 N5 84.11(6) . . ?
N2 Co1 N4 94.69(6) . . ?
N2 Co1 N1 77.20(5) . . ?
N2 Co1 N6 95.02(6) . . ?
N2 Co1 N5 92.84(6) . . ?
O6 Cl2 O8 110.35(8) . . ?
O6 Cl2 O7 109.25(9) . . ?
O6 Cl2 O5 109.69(9) . . ?
O8 Cl2 O7 109.00(8) . . ?
O5 Cl2 O8 109.47(9) . . ?
O5 Cl2 O7 109.06(9) . . ?
O3 Cl1 O1 109.86(8) . . ?
O3 Cl1 O2 109.68(9) . . ?
O3 Cl1 O4 109.63(9) . . ?
O2 Cl1 O1 108.90(8) . . ?
O2 Cl1 O4 109.52(9) . . ?
O4 Cl1 O1 109.24(9) . . ?
C16 N4 Co1 115.65(11) . . ?
C20 N4 Co1 125.64(12) . . ?
C20 N4 C16 118.29(15) . . ?
C15 N3 Co1 115.51(11) . . ?
C11 N3 Co1 126.18(12) . . ?
C11 N3 C15 118.21(15) . . ?
C5 N1 Co1 115.72(11) . . ?
C1 N1 Co1 125.34(12) . . ?
C1 N1 C5 118.72(14) . . ?
C23 N6 Co1 167.99(14) . . ?
C6 N2 Co1 115.48(11) . . ?
C10 N2 Co1 126.15(12) . . ?
C10 N2 C6 118.19(15) . . ?
C21 N5 Co1 163.10(14) . . ?
N1 C5 C6 115.39(14) . . ?
N1 C5 C4 121.38(15) . . ?
C4 C5 C6 123.22(15) . . ?
N2 C6 C5 115.86(14) . . ?
N2 C6 C7 121.74(15) . . ?
C7 C6 C5 122.39(15) . . ?
N3 C15 C16 115.54(15) . . ?
N3 C15 C14 121.42(16) . . ?
C14 C15 C16 123.04(15) . . ?
N4 C16 C15 115.18(14) . . ?
N4 C16 C17 121.74(16) . . ?
C17 C16 C15 123.08(16) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.57(17) . . ?
C18 C17 H17 120.2 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.83(16) . . ?
C13 C14 H14 120.1 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.45(16) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.22(16) . . ?
C3 C4 H4 120.4 . . ?
N6 C23 C24 178.7(2) . . ?
N5 C21 C22 179.7(2) . . ?
N4 C20 H20 118.6 . . ?
N4 C20 C19 122.74(17) . . ?
C19 C20 H20 118.6 . . ?
C3 C2 H2 120.9 . . ?
C3 C2 C1 118.23(16) . . ?
C1 C2 H2 120.9 . . ?
N1 C1 C2 122.98(16) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.69(16) . . ?
C8 C7 H7 120.2 . . ?
N3 C11 H11 118.6 . . ?
N3 C11 C12 122.87(17) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.86(17) . . ?
C13 C12 H12 120.6 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.05(17) . . ?
C8 C9 H9 120.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.87(17) . . ?
C19 C18 H18 120.6 . . ?
N2 C10 C9 122.86(17) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.46(17) . . ?
C9 C8 H8 120.8 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.81(17) . . ?
C12 C13 H13 120.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.77(17) . . ?
C18 C19 H19 120.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11 O6 0.93 2.57 3.256(2) 130.5 2_766 yes
C22 H22A O4 0.96 2.52 3.475(2) 171.1 1_545 yes
C22 H22B O8 0.96 2.58 3.291(2) 131.1 2_666 yes
C22 H22B O7 0.96 2.54 3.389(2) 147.9 2_666 yes
C22 H22C O7 0.96 2.36 3.227(2) 150.7 1_546 yes
C10 H10 N5 0.93 2.63 3.199(2) 119.7 . yes
C24 H24A O2 0.96 2.43 3.383(2) 173.9 2_766 yes
C24 H24B O3 0.96 2.29 3.241(2) 173.1 1_545 yes
C24 H24C O8 0.96 2.52 3.474(2) 175.1 2_766 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N4 C16 C15 -9.07(18) . . . . ?
Co1 N4 C16 C17 171.64(13) . . . . ?
Co1 N4 C20 C19 -171.75(13) . . . . ?
Co1 N3 C15 C16 4.52(18) . . . . ?
Co1 N3 C15 C14 -176.17(13) . . . . ?
Co1 N3 C11 C12 176.10(13) . . . . ?
Co1 N1 C5 C6 -5.61(18) . . . . ?
Co1 N1 C5 C4 173.96(12) . . . . ?
Co1 N1 C1 C2 -173.33(13) . . . . ?
Co1 N2 C6 C5 2.66(18) . . . . ?
Co1 N2 C6 C7 -176.53(13) . . . . ?
Co1 N2 C10 C9 175.18(13) . . . . ?
N4 C16 C17 C18 0.9(3) . . . . ?
N4 C20 C19 C18 0.9(3) . . . . ?
N3 C15 C16 N4 3.0(2) . . . . ?
N3 C15 C16 C17 -177.70(15) . . . . ?
N3 C15 C14 C13 -0.8(3) . . . . ?
N3 C11 C12 C13 0.1(3) . . . . ?
N1 C5 C6 N2 2.0(2) . . . . ?
N1 C5 C6 C7 -178.85(15) . . . . ?
N1 C5 C4 C3 0.5(2) . . . . ?
N2 C6 C7 C8 0.9(3) . . . . ?
C5 N1 C1 C2 1.1(3) . . . . ?
C5 C6 C7 C8 -178.19(16) . . . . ?
C6 N2 C10 C9 0.3(3) . . . . ?
C6 C5 C4 C3 -179.96(15) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C15 N3 C11 C12 0.0(3) . . . . ?
C15 C16 C17 C18 -178.38(16) . . . . ?
C15 C14 C13 C12 0.9(3) . . . . ?
C16 N4 C20 C19 0.4(2) . . . . ?
C16 C15 C14 C13 178.46(15) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C14 C15 C16 N4 -176.28(15) . . . . ?
C14 C15 C16 C17 3.0(3) . . . . ?
C3 C2 C1 N1 -0.7(3) . . . . ?
C4 C5 C6 N2 -177.60(15) . . . . ?
C4 C5 C6 C7 1.6(3) . . . . ?
C4 C3 C2 C1 0.2(3) . . . . ?
C20 N4 C16 C15 177.96(14) . . . . ?
C20 N4 C16 C17 -1.3(2) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C1 N1 C5 C6 179.47(14) . . . . ?
C1 N1 C5 C4 -1.0(2) . . . . ?
C11 N3 C15 C16 -178.97(14) . . . . ?
C11 N3 C15 C14 0.3(2) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C10 N2 C6 C5 178.10(15) . . . . ?
C10 N2 C6 C7 -1.1(2) . . . . ?
C10 C9 C8 C7 -0.8(3) . . . . ?
C8 C9 C10 N2 0.7(3) . . . . ?


_ins_header                      
;
TITL Finalize Take 3 in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073  10.027216  10.226966  15.435400  82.3040  83.2195  61.2168
ZERR    2.00   0.000759   0.000635   0.000609   0.0041   0.0045   0.0070
LATT  1
SFAC C H N O Cl Co
UNIT 48.00 44.00 12.00 16.00 4.00 2.00
TREF
HKLF 4
END
;
_olex2_exptl_crystal_mounting_method 'Loop with paraton oil'
_olex2_submission_original_sample_id '[(bpy)2Co(II)(CH3CN)2](ClO4)2'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.070
_oxdiff_exptl_absorpt_empirical_full_min 0.966
