# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_compound_a_100k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2258120'
loop_
_audit_author_name
_audit_author_address
'Oscar Fabelo'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C7 H14 N), Cl4 Co'
_chemical_formula_sum            'C14 H28 Cl4 Co N2'
_chemical_formula_weight         425.11
_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 0.0013 0.0009 '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 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3086 0.6340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 '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                   9.4413(3)
_cell_length_b                   12.1521(5)
_cell_length_c                   16.2434(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.5690(10)
_cell_angle_gamma                90
_cell_volume                     1860.02(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18631
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      23.628
_cell_measurement_theta_min      1.653
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18628
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.628
_diffrn_reflns_theta_min         1.653
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4427
_reflns_number_total             5661
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      0.997
_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)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1029
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C7(H7), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.27651(3) 0.24676(3) 0.42269(2) 0.01253(8) Uani 1 1 d . . . . .
Cl1 Cl 0.09803(6) 0.30883(5) 0.33457(4) 0.01757(12) Uani 1 1 d . . . . .
Cl2 Cl 0.24077(6) 0.29372(5) 0.55533(3) 0.01603(12) Uani 1 1 d . . . . .
Cl3 Cl 0.30254(7) 0.06036(5) 0.42235(4) 0.02029(13) Uani 1 1 d . . . . .
Cl4 Cl 0.47253(6) 0.33883(5) 0.38288(4) 0.01582(12) Uani 1 1 d . . . . .
N1 N 0.2724(2) 0.55729(17) 0.38158(13) 0.0171(4) Uani 1 1 d . . . . .
H1 H 0.301228 0.479807 0.370374 0.021 Uiso 1 1 calc R U . . .
N2 N 0.2658(2) 0.03143(17) 0.61880(12) 0.0148(4) Uani 1 1 d . . . . .
H2 H 0.295780 0.072195 0.569320 0.018 Uiso 1 1 calc R U . . .
C1 C 0.1810(3) 0.5583(2) 0.45421(16) 0.0239(5) Uani 1 1 d . . . . .
H1A H 0.226014 0.514148 0.499903 0.029 Uiso 1 1 calc R U . . .
H1B H 0.086907 0.526029 0.438439 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4029(3) 0.6252(2) 0.40088(18) 0.0254(6) Uani 1 1 d . . . . .
H2A H 0.472888 0.611890 0.359053 0.031 Uiso 1 1 calc R U . . .
H2B H 0.446874 0.604542 0.455635 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1911(3) 0.6023(2) 0.30654(15) 0.0189(5) Uani 1 1 d . . . . .
H3A H 0.116598 0.549602 0.286750 0.023 Uiso 1 1 calc R U . . .
H3B H 0.255709 0.614604 0.261715 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1641(3) 0.6782(2) 0.48178(15) 0.0184(5) Uani 1 1 d . . . . .
H4A H 0.065299 0.691619 0.496434 0.022 Uiso 1 1 calc R U . . .
H4B H 0.228415 0.693468 0.530918 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3604(3) 0.7469(2) 0.40066(17) 0.0204(5) Uani 1 1 d . . . . .
H5A H 0.383703 0.781820 0.348135 0.024 Uiso 1 1 calc R U . . .
H5B H 0.412590 0.786017 0.446580 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1235(3) 0.7114(2) 0.33086(15) 0.0204(5) Uani 1 1 d . . . . .
H6A H 0.131598 0.766178 0.286289 0.024 Uiso 1 1 calc R U . . .
H6B H 0.021584 0.700190 0.339354 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2003(2) 0.75336(19) 0.41068(16) 0.0163(4) Uani 1 1 d . . . . .
H7 H 0.171619 0.830858 0.421931 0.020 Uiso 1 1 calc R U . . .
C8 C 0.1091(3) 0.0425(3) 0.6228(2) 0.0309(7) Uani 1 1 d . . . . .
H8A H 0.060966 0.014726 0.571017 0.037 Uiso 1 1 calc R U . . .
H8B H 0.083859 0.121001 0.628822 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3043(4) -0.0872(2) 0.61043(19) 0.0323(7) Uani 1 1 d . . . . .
H9A H 0.407598 -0.094109 0.604377 0.039 Uiso 1 1 calc R U . . .
H9B H 0.253879 -0.118466 0.560522 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3414(3) 0.0788(2) 0.69400(17) 0.0298(7) Uani 1 1 d . . . . .
H10A H 0.322101 0.158718 0.697053 0.036 Uiso 1 1 calc R U . . .
H10B H 0.445052 0.068376 0.691363 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0591(2) -0.0227(2) 0.69574(16) 0.0173(5) Uani 1 1 d . . . . .
H11A H -0.006355 -0.081919 0.675803 0.021 Uiso 1 1 calc R U . . .
H11B H 0.007529 0.026415 0.732258 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2637(3) -0.1501(2) 0.68621(16) 0.0187(5) Uani 1 1 d . . . . .
H12A H 0.349862 -0.181036 0.715438 0.022 Uiso 1 1 calc R U . . .
H12B H 0.199839 -0.211874 0.669414 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2902(3) 0.0212(2) 0.77059(16) 0.0198(5) Uani 1 1 d . . . . .
H13A H 0.240752 0.074600 0.804752 0.024 Uiso 1 1 calc R U . . .
H13B H 0.372465 -0.008770 0.804172 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1888(2) -0.0725(2) 0.74363(14) 0.0155(4) Uani 1 1 d . . . . .
H14 H 0.158694 -0.113603 0.792935 0.019 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 Cl1 2.2709(6) . ?
Co1 Cl2 2.2743(6) . ?
Co1 Cl3 2.2785(7) . ?
Co1 Cl4 2.2899(6) . ?
N1 H1 1.0000 . ?
N1 C1 1.504(3) . ?
N1 C2 1.500(3) . ?
N1 C3 1.503(3) . ?
N2 H2 1.0000 . ?
N2 C8 1.491(3) . ?
N2 C9 1.495(3) . ?
N2 C10 1.491(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.536(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.533(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C6 1.533(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C7 1.528(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.532(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.533(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C11 1.524(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C12 1.519(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C13 1.532(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C14 1.534(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C14 1.530(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.534(3) . ?
C14 H14 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 111.45(2) . . ?
Cl1 Co1 Cl3 113.87(3) . . ?
Cl1 Co1 Cl4 103.93(2) . . ?
Cl2 Co1 Cl3 105.91(2) . . ?
Cl2 Co1 Cl4 108.37(2) . . ?
Cl3 Co1 Cl4 113.32(3) . . ?
C1 N1 H1 109.0 . . ?
C2 N1 H1 109.0 . . ?
C2 N1 C1 109.6(2) . . ?
C3 N1 H1 109.0 . . ?
C3 N1 C1 110.13(19) . . ?
C3 N1 C2 109.9(2) . . ?
C8 N2 H2 108.8 . . ?
C8 N2 C9 109.8(2) . . ?
C8 N2 C10 110.8(2) . . ?
C9 N2 H2 108.8 . . ?
C10 N2 H2 108.8 . . ?
C10 N2 C9 109.9(2) . . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
N1 C1 C4 108.2(2) . . ?
H1A C1 H1B 108.4 . . ?
C4 C1 H1A 110.1 . . ?
C4 C1 H1B 110.1 . . ?
N1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
N1 C2 C5 108.57(19) . . ?
H2A C2 H2B 108.4 . . ?
C5 C2 H2A 110.0 . . ?
C5 C2 H2B 110.0 . . ?
N1 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
N1 C3 C6 107.79(19) . . ?
H3A C3 H3B 108.5 . . ?
C6 C3 H3A 110.1 . . ?
C6 C3 H3B 110.1 . . ?
C1 C4 H4A 110.0 . . ?
C1 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C7 C4 C1 108.3(2) . . ?
C7 C4 H4A 110.0 . . ?
C7 C4 H4B 110.0 . . ?
C2 C5 H5A 110.1 . . ?
C2 C5 H5B 110.1 . . ?
C2 C5 C7 108.0(2) . . ?
H5A C5 H5B 108.4 . . ?
C7 C5 H5A 110.1 . . ?
C7 C5 H5B 110.1 . . ?
C3 C6 H6A 109.9 . . ?
C3 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 C3 108.83(19) . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
C4 C7 C5 108.6(2) . . ?
C4 C7 C6 108.9(2) . . ?
C4 C7 H7 110.4 . . ?
C5 C7 H7 110.4 . . ?
C6 C7 C5 108.1(2) . . ?
C6 C7 H7 110.4 . . ?
N2 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
N2 C8 C11 110.1(2) . . ?
H8A C8 H8B 108.2 . . ?
C11 C8 H8A 109.6 . . ?
C11 C8 H8B 109.6 . . ?
N2 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
N2 C9 C12 109.7(2) . . ?
H9A C9 H9B 108.2 . . ?
C12 C9 H9A 109.7 . . ?
C12 C9 H9B 109.7 . . ?
N2 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
N2 C10 C13 109.2(2) . . ?
H10A C10 H10B 108.3 . . ?
C13 C10 H10A 109.8 . . ?
C13 C10 H10B 109.8 . . ?
C8 C11 H11A 109.9 . . ?
C8 C11 H11B 109.9 . . ?
C8 C11 C14 108.85(19) . . ?
H11A C11 H11B 108.3 . . ?
C14 C11 H11A 109.9 . . ?
C14 C11 H11B 109.9 . . ?
C9 C12 H12A 109.8 . . ?
C9 C12 H12B 109.8 . . ?
C9 C12 C14 109.4(2) . . ?
H12A C12 H12B 108.2 . . ?
C14 C12 H12A 109.8 . . ?
C14 C12 H12B 109.8 . . ?
C10 C13 H13A 109.8 . . ?
C10 C13 H13B 109.8 . . ?
C10 C13 C14 109.3(2) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C11 C14 H14 110.2 . . ?
C12 C14 C11 108.6(2) . . ?
C12 C14 C13 109.13(19) . . ?
C12 C14 H14 110.2 . . ?
C13 C14 C11 108.4(2) . . ?
C13 C14 H14 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C4 C7 19.1(3) . . . . ?
N1 C2 C5 C7 19.2(3) . . . . ?
N1 C3 C6 C7 18.5(3) . . . . ?
N2 C8 C11 C14 3.2(3) . . . . ?
N2 C9 C12 C14 3.4(3) . . . . ?
N2 C10 C13 C14 5.1(3) . . . . ?
C1 N1 C2 C5 -72.0(3) . . . . ?
C1 N1 C3 C6 49.4(3) . . . . ?
C1 C4 C7 C5 -70.4(3) . . . . ?
C1 C4 C7 C6 47.1(3) . . . . ?
C2 N1 C1 C4 48.9(3) . . . . ?
C2 N1 C3 C6 -71.5(2) . . . . ?
C2 C5 C7 C4 47.7(3) . . . . ?
C2 C5 C7 C6 -70.3(3) . . . . ?
C3 N1 C1 C4 -72.2(3) . . . . ?
C3 N1 C2 C5 49.2(3) . . . . ?
C3 C6 C7 C4 -69.8(3) . . . . ?
C3 C6 C7 C5 48.1(3) . . . . ?
C8 N2 C9 C12 -62.8(3) . . . . ?
C8 N2 C10 C13 57.4(3) . . . . ?
C8 C11 C14 C12 -61.1(3) . . . . ?
C8 C11 C14 C13 57.4(3) . . . . ?
C9 N2 C8 C11 58.8(3) . . . . ?
C9 N2 C10 C13 -64.1(3) . . . . ?
C9 C12 C14 C11 57.3(3) . . . . ?
C9 C12 C14 C13 -60.7(3) . . . . ?
C10 N2 C8 C11 -62.7(3) . . . . ?
C10 N2 C9 C12 59.3(3) . . . . ?
C10 C13 C14 C11 -62.4(3) . . . . ?
C10 C13 C14 C12 55.7(3) . . . . ?

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

data_Compound_A_RT
_database_code_depnum_ccdc_archive 'CCDC 2258121'
loop_
_audit_author_name
_audit_author_address
'Oscar Fabelo'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H28 Cl4 Co N2'
_chemical_formula_weight         425.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   9.6452(15)
_cell_length_b                   12.4497(19)
_cell_length_c                   16.168(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.796(5)
_cell_angle_gamma                90
_cell_volume                     1939.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9532
_cell_measurement_theta_min      1.630
_cell_measurement_theta_max      18.153

_exptl_crystal_description       prismatic
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.738
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
;

_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'ImS 3.0 micro source'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'Mitegen 200um'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9532
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         18.153
_diffrn_reflns_theta_full        18.153
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2772
_reflns_number_gt                2078
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2006)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+2.2811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2772
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.26648(7) 0.74646(6) 0.41860(4) 0.0455(3) Uani 1 1 d . . . . .
Cl1 Cl 0.08882(17) 0.68683(14) 0.33515(10) 0.0740(5) Uani 1 1 d . . . . .
Cl2 Cl 0.45857(15) 0.65815(12) 0.37750(9) 0.0646(4) Uani 1 1 d . . . . .
Cl3 Cl 0.23370(17) 0.69933(12) 0.55253(8) 0.0621(4) Uani 1 1 d . . . . .
Cl4 Cl 0.29094(19) 0.92755(12) 0.41651(9) 0.0711(5) Uani 1 1 d . . . . .
N1 N 0.2612(6) 0.9513(5) 0.6229(3) 0.0789(17) Uani 1 1 d . . . . .
H1 H 0.288585 0.905294 0.577330 0.095 Uiso 1 1 calc R U . . .
N2 N 0.2846(6) 0.4318(4) 0.3851(3) 0.0773(16) Uani 1 1 d . . . . .
H2 H 0.316950 0.504657 0.373542 0.093 Uiso 1 1 calc R U . . .
C1 C 0.1137(6) 0.9677(6) 0.6161(4) 0.083(2) Uani 1 1 d . . . . .
H1A H 0.066305 0.898998 0.613620 0.099 Uiso 1 1 calc R U . . .
H1AB H 0.088768 1.007145 0.565832 0.099 Uiso 1 1 calc R U . . .
C2 C 0.3085(14) 0.9043(8) 0.6997(6) 0.185(7) Uani 1 1 d . . . . .
H2A H 0.408229 0.894287 0.699668 0.223 Uiso 1 1 calc R U . . .
H2AB H 0.266147 0.834096 0.704950 0.223 Uiso 1 1 calc R U . . .
C3 C 0.3281(13) 1.0553(12) 0.6163(6) 0.192(7) Uani 1 1 d . . . . .
H3A H 0.428041 1.046135 0.618300 0.231 Uiso 1 1 calc R U . . .
H3AB H 0.300155 1.088323 0.563767 0.231 Uiso 1 1 calc R U . . .
C4 C 0.0710(7) 1.0295(7) 0.6896(5) 0.103(3) Uani 1 1 d . . . . .
H4A H 0.014961 0.984504 0.723843 0.124 Uiso 1 1 calc R U . . .
H4AB H 0.015821 1.091172 0.671764 0.124 Uiso 1 1 calc R U . . .
C5 C 0.2751(8) 0.9706(7) 0.7716(4) 0.090(2) Uani 1 1 d . . . . .
H5A H 0.216944 0.930719 0.807967 0.108 Uiso 1 1 calc R U . . .
H5AB H 0.359559 0.991276 0.802590 0.108 Uiso 1 1 calc R U . . .
C6 C 0.2893(12) 1.1246(7) 0.6839(6) 0.132(4) Uani 1 1 d . . . . .
H6A H 0.372264 1.149377 0.714510 0.158 Uiso 1 1 calc R U . . .
H6AB H 0.240069 1.186984 0.661726 0.158 Uiso 1 1 calc R U . . .
C7 C 0.2014(7) 1.0667(7) 0.7394(4) 0.086(2) Uani 1 1 d . . . . .
H7 H 0.176007 1.113218 0.785129 0.103 Uiso 1 1 calc R U . . .
C8 C 0.2127(10) 0.4322(6) 0.4629(4) 0.106(3) Uani 1 1 d . . . . .
H8A H 0.129083 0.475310 0.456398 0.127 Uiso 1 1 calc R U . . .
H8AB H 0.272168 0.464133 0.506332 0.127 Uiso 1 1 calc R U . . .
C9 C 0.4056(7) 0.3593(8) 0.3943(6) 0.110(3) Uani 1 1 d . . . . .
H9A H 0.460050 0.364411 0.345556 0.131 Uiso 1 1 calc R U . . .
H9AB H 0.463991 0.381182 0.441910 0.131 Uiso 1 1 calc R U . . .
C10 C 0.1882(8) 0.3966(6) 0.3168(4) 0.086(2) Uani 1 1 d . . . . .
H10A H 0.236459 0.392966 0.265573 0.104 Uiso 1 1 calc R U . . .
H10B H 0.112502 0.447465 0.309382 0.104 Uiso 1 1 calc R U . . .
C11 C 0.1757(8) 0.3207(6) 0.4867(4) 0.085(2) Uani 1 1 d . . . . .
H11A H 0.077963 0.316883 0.497884 0.103 Uiso 1 1 calc R U . . .
H11B H 0.229239 0.299702 0.536429 0.103 Uiso 1 1 calc R U . . .
C12 C 0.3609(8) 0.2489(6) 0.4051(5) 0.088(2) Uani 1 1 d . . . . .
H12A H 0.409751 0.217822 0.453157 0.106 Uiso 1 1 calc R U . . .
H12B H 0.382582 0.206827 0.356887 0.106 Uiso 1 1 calc R U . . .
C13 C 0.1325(8) 0.2877(6) 0.3376(4) 0.083(2) Uani 1 1 d . . . . .
H13A H 0.146571 0.238281 0.292397 0.100 Uiso 1 1 calc R U . . .
H13B H 0.033646 0.292520 0.345495 0.100 Uiso 1 1 calc R U . . .
C14 C 0.2069(7) 0.2463(5) 0.4163(4) 0.0717(18) Uani 1 1 d . . . . .
H14 H 0.176699 0.173039 0.428380 0.086 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 Cl1 2.2544(16) . ?
Co1 Cl4 2.2673(17) . ?
Co1 Cl3 2.2803(15) . ?
Co1 Cl2 2.2809(16) . ?
N1 C2 1.427(10) . ?
N1 C1 1.436(8) . ?
N1 C3 1.453(12) . ?
N1 H1 0.9800 . ?
N2 C8 1.466(9) . ?
N2 C10 1.475(8) . ?
N2 C9 1.477(9) . ?
N2 H2 0.9800 . ?
C1 C4 1.490(9) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
C2 C5 1.474(11) . ?
C2 H2A 0.9700 . ?
C2 H2AB 0.9700 . ?
C3 C6 1.456(14) . ?
C3 H3A 0.9700 . ?
C3 H3AB 0.9700 . ?
C4 C7 1.531(9) . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
C5 C7 1.474(10) . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?
C6 C7 1.455(11) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C7 H7 0.9800 . ?
C8 C11 1.489(10) . ?
C8 H8A 0.9700 . ?
C8 H8AB 0.9700 . ?
C9 C12 1.454(11) . ?
C9 H9A 0.9700 . ?
C9 H9AB 0.9700 . ?
C10 C13 1.503(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C14 1.509(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C14 1.505(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.520(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 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
Cl1 Co1 Cl4 113.27(7) . . ?
Cl1 Co1 Cl3 110.31(7) . . ?
Cl4 Co1 Cl3 106.82(6) . . ?
Cl1 Co1 Cl2 105.75(7) . . ?
Cl4 Co1 Cl2 112.85(7) . . ?
Cl3 Co1 Cl2 107.75(6) . . ?
C2 N1 C1 113.5(8) . . ?
C2 N1 C3 107.8(8) . . ?
C1 N1 C3 108.0(8) . . ?
C2 N1 H1 109.2 . . ?
C1 N1 H1 109.2 . . ?
C3 N1 H1 109.2 . . ?
C8 N2 C10 109.6(6) . . ?
C8 N2 C9 108.7(6) . . ?
C10 N2 C9 111.1(6) . . ?
C8 N2 H2 109.1 . . ?
C10 N2 H2 109.1 . . ?
C9 N2 H2 109.1 . . ?
N1 C1 C4 108.9(5) . . ?
N1 C1 H1A 109.9 . . ?
C4 C1 H1A 109.9 . . ?
N1 C1 H1AB 109.9 . . ?
C4 C1 H1AB 109.9 . . ?
H1A C1 H1AB 108.3 . . ?
N1 C2 C5 112.5(6) . . ?
N1 C2 H2A 109.1 . . ?
C5 C2 H2A 109.1 . . ?
N1 C2 H2AB 109.1 . . ?
C5 C2 H2AB 109.1 . . ?
H2A C2 H2AB 107.8 . . ?
C6 C3 N1 110.0(7) . . ?
C6 C3 H3A 109.7 . . ?
N1 C3 H3A 109.7 . . ?
C6 C3 H3AB 109.7 . . ?
N1 C3 H3AB 109.7 . . ?
H3A C3 H3AB 108.2 . . ?
C1 C4 C7 108.8(6) . . ?
C1 C4 H4A 109.9 . . ?
C7 C4 H4A 109.9 . . ?
C1 C4 H4AB 109.9 . . ?
C7 C4 H4AB 109.9 . . ?
H4A C4 H4AB 108.3 . . ?
C7 C5 C2 107.3(5) . . ?
C7 C5 H5A 110.3 . . ?
C2 C5 H5A 110.3 . . ?
C7 C5 H5AB 110.3 . . ?
C2 C5 H5AB 110.3 . . ?
H5A C5 H5AB 108.5 . . ?
C7 C6 C3 110.4(7) . . ?
C7 C6 H6A 109.6 . . ?
C3 C6 H6A 109.6 . . ?
C7 C6 H6AB 109.6 . . ?
C3 C6 H6AB 109.6 . . ?
H6A C6 H6AB 108.1 . . ?
C6 C7 C5 109.5(7) . . ?
C6 C7 C4 108.4(6) . . ?
C5 C7 C4 108.1(7) . . ?
C6 C7 H7 110.3 . . ?
C5 C7 H7 110.3 . . ?
C4 C7 H7 110.3 . . ?
N2 C8 C11 110.4(5) . . ?
N2 C8 H8A 109.6 . . ?
C11 C8 H8A 109.6 . . ?
N2 C8 H8AB 109.6 . . ?
C11 C8 H8AB 109.6 . . ?
H8A C8 H8AB 108.1 . . ?
C12 C9 N2 110.6(6) . . ?
C12 C9 H9A 109.5 . . ?
N2 C9 H9A 109.5 . . ?
C12 C9 H9AB 109.5 . . ?
N2 C9 H9AB 109.5 . . ?
H9A C9 H9AB 108.1 . . ?
N2 C10 C13 108.6(5) . . ?
N2 C10 H10A 110.0 . . ?
C13 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C13 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C8 C11 C14 108.6(5) . . ?
C8 C11 H11A 110.0 . . ?
C14 C11 H11A 110.0 . . ?
C8 C11 H11B 110.0 . . ?
C14 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C9 C12 C14 109.6(6) . . ?
C9 C12 H12A 109.8 . . ?
C14 C12 H12A 109.8 . . ?
C9 C12 H12B 109.8 . . ?
C14 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C10 C13 C14 109.5(5) . . ?
C10 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C10 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C11 C14 C12 108.2(6) . . ?
C11 C14 C13 108.6(6) . . ?
C12 C14 C13 108.7(6) . . ?
C11 C14 H14 110.4 . . ?
C12 C14 H14 110.4 . . ?
C13 C14 H14 110.4 . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_COMPOUND_C_RT
_database_code_depnum_ccdc_archive 'CCDC 2258125'
loop_
_audit_author_name
_audit_author_address
'Oscar Fabelo'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C7 H14 N O), Cl4 Co'
_chemical_formula_sum            'C14 H28 Cl4 Co N2 O2'
_chemical_formula_weight         457.11
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5688(2)
_cell_length_b                   12.9473(3)
_cell_length_c                   15.9128(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1971.44(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.461
_cell_measurement_theta_min      4.402
_shelx_estimated_absorpt_T_max   0.383
_shelx_estimated_absorpt_T_min   0.269
_exptl_absorpt_coefficient_mu    11.888
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
;
_exptl_absorpt_special_details   prismatic
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15918
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.461
_diffrn_reflns_theta_min         4.402
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'Mitegen 200um'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                3279
_reflns_number_total             3757
_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
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1170 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3757
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.054
_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)+(0.0296P)²+0.5444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H2AB-Cl4_$1
 2.06 with sigma of 0.02
 O2A-H2AB
 0.84 with sigma of 0.02
 N2-C12 \\sim N2A-C12A
 with sigma of 0.02
 N2-C13 \\sim N2A-C13A
 with sigma of 0.02
 N2-C14 \\sim N2A-C14A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C8-C10 \\sim C8A-C10A
 with sigma of 0.02
 C8-C11 \\sim C8A-C11A
 with sigma of 0.02
 C9-C12 \\sim C9A-C12A
 with sigma of 0.02
 C10-C13 \\sim C10A-C13A
 with sigma of 0.02
 C11-C14 \\sim C11A-C14A
 with sigma of 0.02
 C11-O2 \\sim C11A-O2A
 with sigma of 0.02
 N2-C9 \\sim N2A-C9A
 with sigma of 0.04
 N2-C10 \\sim N2A-C10A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C8-C13 \\sim C8A-C13A
 with sigma of 0.04
 C8-C14 \\sim C8A-C14A
 with sigma of 0.04
 C8-O2 \\sim C8A-O2A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C10-C11 \\sim C10A-C11A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14A
 with sigma of 0.04
 C14-O2 \\sim C14A-O2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O2A)
Uanis(C11A) = Uanis(C11)
Uanis(C8A) = Uanis(C8)
Uanis(C9) = Uanis(C9A)
Uanis(C12) = Uanis(C12A)
Uanis(C14A) = Uanis(C14)
Uanis(N2A) = Uanis(N2)
Uanis(C10) = Uanis(C10A)
Uanis(C13) = Uanis(C13A)
4. Rigid body (RIGU) restrains
 C11, C8, C14, C9, C10, N2, C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N2A)=Sof(H2AA)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=
 Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11A)=Sof(C8A)=Sof(H8A)=Sof(O2A)=Sof(H2AB)=1-
 FVAR(1)
 Sof(N2)=Sof(H2)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(O2)=Sof(H2A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 N1(HA), N2(H2), C1(HB), C4(HG), C8(H8), C11(H11), N2A(H2AA), C11A(H11A),
 C8A(H8A)
6.b Secondary CH2 refined with riding coordinates:
 C2(HC,HD), C3(HE,HF), C5(HH,HI), C6(HJ,HK), C7(HL,HM), C9(H9A,H9B), C10(H10A,
 H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C12A(H12C,H12D),
 C13A(H13C,H13D), C14A(H14C,H14D), C9A(H9AA,H9AB), C10A(H10C,H10D)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H), O2(H2A), O2A(H2AB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.99299(8) 0.50087(4) -0.08842(3) 0.03905(17) Uani 1 1 d . . . . .
Cl1 Cl 0.80442(17) 0.43792(12) -0.16024(10) 0.0697(4) Uani 1 1 d . . . . .
Cl2 Cl 0.99382(15) 0.67522(6) -0.09057(6) 0.0494(2) Uani 1 1 d . . . . .
Cl3 Cl 0.98959(18) 0.43240(8) 0.04251(6) 0.0590(3) Uani 1 1 d . . . . .
Cl4 Cl 1.18820(17) 0.45089(12) -0.16212(11) 0.0691(4) Uani 1 1 d . . . . .
O1 O 0.8436(5) 0.2582(3) 0.1933(3) 0.0777(12) Uani 1 1 d . . . . .
H H 0.824443 0.198436 0.180627 0.116 Uiso 1 1 calc R U . . .
N1 N 1.0012(5) 0.3586(2) 0.36403(19) 0.0436(7) Uani 1 1 d . . . . .
HA H 1.005168 0.427912 0.388582 0.052 Uiso 1 1 calc R U . . .
N2 N 0.6112(14) 0.3646(14) 0.1307(7) 0.062(3) Uani 0.632(6) 1 d D . P A 1
H2 H 0.694712 0.339341 0.159805 0.074 Uiso 0.632(6) 1 calc R U P A 1
C1 C 0.9904(7) 0.1806(3) 0.3008(3) 0.0528(10) Uani 1 1 d . . . . .
HB H 0.986896 0.110925 0.276808 0.063 Uiso 1 1 calc R U . . .
C2 C 0.8736(6) 0.1948(4) 0.3642(4) 0.0588(14) Uani 1 1 d . . . . .
HC H 0.784507 0.178922 0.338085 0.071 Uiso 1 1 calc R U . . .
HD H 0.886962 0.148030 0.411073 0.071 Uiso 1 1 calc R U . . .
C3 C 1.1289(6) 0.1974(5) 0.3457(4) 0.0645(16) Uani 1 1 d . . . . .
HE H 1.144137 0.142404 0.386051 0.077 Uiso 1 1 calc R U . . .
HF H 1.204641 0.195960 0.305267 0.077 Uiso 1 1 calc R U . . .
C4 C 0.9783(6) 0.2613(3) 0.2315(3) 0.0522(12) Uani 1 1 d . . . . .
HG H 1.050753 0.249712 0.188951 0.063 Uiso 1 1 calc R U . . .
C5 C 0.8730(6) 0.3049(4) 0.3953(4) 0.0551(14) Uani 1 1 d . . . . .
HH H 0.790265 0.340333 0.375030 0.066 Uiso 1 1 calc R U . . .
HI H 0.871440 0.305872 0.456239 0.066 Uiso 1 1 calc R U . . .
C6 C 1.1277(6) 0.2997(4) 0.3903(4) 0.0561(14) Uani 1 1 d . . . . .
HJ H 1.126326 0.288945 0.450619 0.067 Uiso 1 1 calc R U . . .
HK H 1.211219 0.338460 0.376208 0.067 Uiso 1 1 calc R U . . .
C7 C 0.9965(8) 0.3678(3) 0.2707(2) 0.0508(9) Uani 1 1 d . . . . .
HL H 1.082493 0.398866 0.250581 0.061 Uiso 1 1 calc R U . . .
HM H 0.919362 0.411999 0.254364 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3968(10) 0.4313(9) 0.0569(7) 0.063(2) Uani 0.632(6) 1 d D . P A 1
H8 H 0.313056 0.456759 0.028171 0.076 Uiso 0.632(6) 1 calc R U P A 1
C9 C 0.473(2) 0.5190(11) 0.0994(14) 0.079(3) Uani 0.632(6) 1 d D . P A 1
H9A H 0.487517 0.575017 0.059885 0.095 Uiso 0.632(6) 1 calc R U P A 1
H9B H 0.418082 0.544967 0.146044 0.095 Uiso 0.632(6) 1 calc R U P A 1
C10 C 0.3578(13) 0.3529(11) 0.1235(8) 0.079(3) Uani 0.632(6) 1 d D . P A 1
H10A H 0.286958 0.381928 0.160133 0.094 Uiso 0.632(6) 1 calc R U P A 1
H10B H 0.318833 0.291999 0.096802 0.094 Uiso 0.632(6) 1 calc R U P A 1
C11 C 0.4941(12) 0.3778(6) -0.0050(4) 0.0481(18) Uani 0.632(6) 1 d D . P A 1
H11 H 0.442042 0.325187 -0.036295 0.058 Uiso 0.632(6) 1 calc R U P A 1
C12 C 0.612(2) 0.4804(15) 0.1309(16) 0.087(5) Uani 0.632(6) 1 d D . P A 1
H12A H 0.686214 0.505723 0.095040 0.105 Uiso 0.632(6) 1 calc R U P A 1
H12B H 0.628115 0.505592 0.187459 0.105 Uiso 0.632(6) 1 calc R U P A 1
C13 C 0.4819(15) 0.3228(12) 0.1743(8) 0.074(4) Uani 0.632(6) 1 d D . P A 1
H13A H 0.487479 0.248237 0.178839 0.089 Uiso 0.632(6) 1 calc R U P A 1
H13B H 0.474714 0.351465 0.230495 0.089 Uiso 0.632(6) 1 calc R U P A 1
C14 C 0.6132(12) 0.3273(12) 0.0420(7) 0.050(2) Uani 0.632(6) 1 d D . P A 1
H14A H 0.602902 0.252839 0.040631 0.059 Uiso 0.632(6) 1 calc R U P A 1
H14B H 0.701546 0.345114 0.015804 0.059 Uiso 0.632(6) 1 calc R U P A 1
O2 O 0.5456(8) 0.4546(5) -0.0622(4) 0.0758(16) Uani 0.632(6) 1 d D . P A 1
H2A H 0.589732 0.426496 -0.099929 0.114 Uiso 0.632(6) 1 calc R U P A 1
N2A N 0.631(2) 0.369(3) 0.1091(14) 0.062(3) Uani 0.368(6) 1 d D . P A 2
H2AA H 0.727250 0.343119 0.114669 0.074 Uiso 0.368(6) 1 calc R U P A 2
C12A C 0.632(4) 0.485(3) 0.111(3) 0.087(5) Uani 0.368(6) 1 d D . P A 2
H12C H 0.685185 0.508860 0.159361 0.105 Uiso 0.368(6) 1 calc R U P A 2
H12D H 0.675753 0.511607 0.060664 0.105 Uiso 0.368(6) 1 calc R U P A 2
C13A C 0.545(3) 0.330(2) 0.1810(16) 0.074(4) Uani 0.368(6) 1 d D . P A 2
H13C H 0.556899 0.256330 0.186671 0.089 Uiso 0.368(6) 1 calc R U P A 2
H13D H 0.576385 0.362734 0.232757 0.089 Uiso 0.368(6) 1 calc R U P A 2
C14A C 0.572(2) 0.334(2) 0.0277(13) 0.050(2) Uani 0.368(6) 1 d D . P A 2
H14C H 0.565699 0.259182 0.027081 0.059 Uiso 0.368(6) 1 calc R U P A 2
H14D H 0.633183 0.355004 -0.017885 0.059 Uiso 0.368(6) 1 calc R U P A 2
C9A C 0.485(4) 0.521(2) 0.117(3) 0.079(3) Uani 0.368(6) 1 d D . P A 2
H9AA H 0.470437 0.578456 0.078659 0.095 Uiso 0.368(6) 1 calc R U P A 2
H9AB H 0.465680 0.545220 0.173565 0.095 Uiso 0.368(6) 1 calc R U P A 2
C10A C 0.396(2) 0.355(2) 0.1659(14) 0.079(3) Uani 0.368(6) 1 d D . P A 2
H10C H 0.354213 0.382858 0.216714 0.094 Uiso 0.368(6) 1 calc R U P A 2
H10D H 0.345515 0.293184 0.150256 0.094 Uiso 0.368(6) 1 calc R U P A 2
C11A C 0.4291(18) 0.3800(13) 0.0150(9) 0.0481(18) Uani 0.368(6) 1 d D . P A 2
H11A H 0.362699 0.323838 0.004330 0.058 Uiso 0.368(6) 1 calc R U P A 2
C8A C 0.3864(19) 0.4349(17) 0.0952(11) 0.063(2) Uani 0.368(6) 1 d D . P A 2
H8A H 0.290605 0.461076 0.090336 0.076 Uiso 0.368(6) 1 calc R U P A 2
O2A O 0.4343(15) 0.4454(10) -0.0583(7) 0.0758(16) Uani 0.368(6) 1 d D . P A 2
H2AB H 0.355188 0.452943 -0.077094 0.114 Uiso 0.368(6) 1 calc DR U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2861(15) . ?
Co1 Cl2 2.2576(10) . ?
Co1 Cl3 2.2645(10) . ?
Co1 Cl4 2.2986(15) . ?
O1 H 0.8200 . ?
O1 C4 1.426(7) . ?
N1 HA 0.9800 . ?
N1 C5 1.494(7) . ?
N1 C6 1.490(7) . ?
N1 C7 1.490(5) . ?
N2 H2 0.9800 . ?
N2 C12 1.499(12) . ?
N2 C13 1.518(14) . ?
N2 C14 1.491(12) . ?
C1 HB 0.9800 . ?
C1 C2 1.517(8) . ?
C1 C3 1.521(8) . ?
C1 C4 1.525(6) . ?
C2 HC 0.9700 . ?
C2 HD 0.9700 . ?
C2 C5 1.509(8) . ?
C3 HE 0.9700 . ?
C3 HF 0.9700 . ?
C3 C6 1.502(8) . ?
C4 HG 0.9800 . ?
C4 C7 1.523(6) . ?
C5 HH 0.9700 . ?
C5 HI 0.9700 . ?
C6 HJ 0.9700 . ?
C6 HK 0.9700 . ?
C7 HL 0.9700 . ?
C7 HM 0.9700 . ?
C8 H8 0.9800 . ?
C8 C9 1.511(14) . ?
C8 C10 1.514(13) . ?
C8 C11 1.522(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C12 1.503(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C13 1.489(15) . ?
C11 H11 0.9800 . ?
C11 C14 1.512(11) . ?
C11 O2 1.435(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O2 H2A 0.8200 . ?
N2A H2AA 0.9800 . ?
N2A C12A 1.500(19) . ?
N2A C13A 1.495(19) . ?
N2A C14A 1.485(18) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C9A 1.49(2) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C10A 1.49(2) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C11A 1.506(18) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C8A 1.50(2) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C8A 1.53(2) . ?
C11A H11A 0.9800 . ?
C11A C8A 1.518(19) . ?
C11A O2A 1.441(15) . ?
C8A H8A 0.9800 . ?
O2A H2AB 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl4 106.62(5) . . ?
Cl2 Co1 Cl1 110.59(6) . . ?
Cl2 Co1 Cl3 113.92(4) . . ?
Cl2 Co1 Cl4 105.72(6) . . ?
Cl3 Co1 Cl1 108.00(6) . . ?
Cl3 Co1 Cl4 111.77(7) . . ?
C4 O1 H 109.5 . . ?
C5 N1 HA 109.0 . . ?
C6 N1 HA 109.0 . . ?
C6 N1 C5 109.6(3) . . ?
C6 N1 C7 110.2(5) . . ?
C7 N1 HA 109.0 . . ?
C7 N1 C5 110.2(5) . . ?
C12 N2 H2 109.2 . . ?
C12 N2 C13 111.0(11) . . ?
C13 N2 H2 109.2 . . ?
C14 N2 H2 109.2 . . ?
C14 N2 C12 109.0(12) . . ?
C14 N2 C13 109.2(11) . . ?
C2 C1 HB 110.2 . . ?
C2 C1 C3 108.2(4) . . ?
C2 C1 C4 110.0(4) . . ?
C3 C1 HB 110.2 . . ?
C3 C1 C4 107.9(5) . . ?
C4 C1 HB 110.2 . . ?
C1 C2 HC 109.7 . . ?
C1 C2 HD 109.7 . . ?
HC C2 HD 108.2 . . ?
C5 C2 C1 109.6(4) . . ?
C5 C2 HC 109.7 . . ?
C5 C2 HD 109.7 . . ?
C1 C3 HE 109.7 . . ?
C1 C3 HF 109.7 . . ?
HE C3 HF 108.2 . . ?
C6 C3 C1 110.0(4) . . ?
C6 C3 HE 109.7 . . ?
C6 C3 HF 109.7 . . ?
O1 C4 C1 111.0(4) . . ?
O1 C4 HG 109.9 . . ?
O1 C4 C7 107.7(4) . . ?
C1 C4 HG 109.9 . . ?
C7 C4 C1 108.4(3) . . ?
C7 C4 HG 109.9 . . ?
N1 C5 C2 109.1(4) . . ?
N1 C5 HH 109.9 . . ?
N1 C5 HI 109.9 . . ?
C2 C5 HH 109.9 . . ?
C2 C5 HI 109.9 . . ?
HH C5 HI 108.3 . . ?
N1 C6 C3 108.9(4) . . ?
N1 C6 HJ 109.9 . . ?
N1 C6 HK 109.9 . . ?
C3 C6 HJ 109.9 . . ?
C3 C6 HK 109.9 . . ?
HJ C6 HK 108.3 . . ?
N1 C7 C4 109.8(3) . . ?
N1 C7 HL 109.7 . . ?
N1 C7 HM 109.7 . . ?
C4 C7 HL 109.7 . . ?
C4 C7 HM 109.7 . . ?
HL C7 HM 108.2 . . ?
C9 C8 H8 110.6 . . ?
C9 C8 C10 108.0(11) . . ?
C9 C8 C11 109.6(10) . . ?
C10 C8 H8 110.6 . . ?
C10 C8 C11 107.4(8) . . ?
C11 C8 H8 110.6 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C12 C9 C8 109.0(10) . . ?
C12 C9 H9A 109.9 . . ?
C12 C9 H9B 109.9 . . ?
C8 C10 H10A 109.4 . . ?
C8 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C13 C10 C8 111.0(9) . . ?
C13 C10 H10A 109.4 . . ?
C13 C10 H10B 109.4 . . ?
C8 C11 H11 109.5 . . ?
C14 C11 C8 109.7(7) . . ?
C14 C11 H11 109.5 . . ?
O2 C11 C8 107.8(7) . . ?
O2 C11 H11 109.5 . . ?
O2 C11 C14 110.7(10) . . ?
N2 C12 C9 109.2(11) . . ?
N2 C12 H12A 109.8 . . ?
N2 C12 H12B 109.8 . . ?
C9 C12 H12A 109.8 . . ?
C9 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N2 C13 H13A 110.1 . . ?
N2 C13 H13B 110.1 . . ?
C10 C13 N2 108.0(8) . . ?
C10 C13 H13A 110.1 . . ?
C10 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 C11 108.6(9) . . ?
N2 C14 H14A 110.0 . . ?
N2 C14 H14B 110.0 . . ?
C11 C14 H14A 110.0 . . ?
C11 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C11 O2 H2A 109.5 . . ?
C12A N2A H2AA 109.4 . . ?
C13A N2A H2AA 109.4 . . ?
C13A N2A C12A 109(2) . . ?
C14A N2A H2AA 109.4 . . ?
C14A N2A C12A 109(2) . . ?
C14A N2A C13A 110.9(19) . . ?
N2A C12A H12C 110.1 . . ?
N2A C12A H12D 110.1 . . ?
H12C C12A H12D 108.4 . . ?
C9A C12A N2A 108.2(19) . . ?
C9A C12A H12C 110.1 . . ?
C9A C12A H12D 110.1 . . ?
N2A C13A H13C 109.8 . . ?
N2A C13A H13D 109.8 . . ?
H13C C13A H13D 108.2 . . ?
C10A C13A N2A 109.5(17) . . ?
C10A C13A H13C 109.8 . . ?
C10A C13A H13D 109.8 . . ?
N2A C14A H14C 109.6 . . ?
N2A C14A H14D 109.6 . . ?
N2A C14A C11A 110.1(16) . . ?
H14C C14A H14D 108.2 . . ?
C11A C14A H14C 109.6 . . ?
C11A C14A H14D 109.6 . . ?
C12A C9A H9AA 109.6 . . ?
C12A C9A H9AB 109.6 . . ?
C12A C9A C8A 110.1(18) . . ?
H9AA C9A H9AB 108.2 . . ?
C8A C9A H9AA 109.6 . . ?
C8A C9A H9AB 109.6 . . ?
C13A C10A H10C 109.9 . . ?
C13A C10A H10D 109.9 . . ?
C13A C10A C8A 108.8(15) . . ?
H10C C10A H10D 108.3 . . ?
C8A C10A H10C 109.9 . . ?
C8A C10A H10D 109.9 . . ?
C14A C11A H11A 108.6 . . ?
C14A C11A C8A 108.5(14) . . ?
C8A C11A H11A 108.6 . . ?
O2A C11A C14A 108.0(15) . . ?
O2A C11A H11A 108.6 . . ?
O2A C11A C8A 114.5(13) . . ?
C9A C8A C10A 107(2) . . ?
C9A C8A C11A 112.0(19) . . ?
C9A C8A H8A 110.3 . . ?
C10A C8A H8A 110.3 . . ?
C11A C8A C10A 106.7(15) . . ?
C11A C8A H8A 110.3 . . ?
C11A O2A H2AB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C4 C7 N1 112.7(6) . . . . ?
C1 C2 C5 N1 -9.0(6) . . . . ?
C1 C3 C6 N1 -9.5(7) . . . . ?
C1 C4 C7 N1 -7.4(7) . . . . ?
C2 C1 C3 C6 -53.3(6) . . . . ?
C2 C1 C4 O1 -55.1(5) . . . . ?
C2 C1 C4 C7 62.9(6) . . . . ?
C3 C1 C2 C5 64.0(5) . . . . ?
C3 C1 C4 O1 -172.9(4) . . . . ?
C3 C1 C4 C7 -54.9(6) . . . . ?
C4 C1 C2 C5 -53.6(6) . . . . ?
C4 C1 C3 C6 65.7(6) . . . . ?
C5 N1 C6 C3 66.5(5) . . . . ?
C5 N1 C7 C4 -55.9(6) . . . . ?
C6 N1 C5 C2 -55.6(5) . . . . ?
C6 N1 C7 C4 65.1(6) . . . . ?
C7 N1 C5 C2 65.8(6) . . . . ?
C7 N1 C6 C3 -54.8(6) . . . . ?
C8 C9 C12 N2 -15(2) . . . . ?
C8 C10 C13 N2 -11.4(16) . . . . ?
C8 C11 C14 N2 -11.3(13) . . . . ?
C9 C8 C10 C13 -52.2(15) . . . . ?
C9 C8 C11 C14 65.0(12) . . . . ?
C9 C8 C11 O2 -55.7(13) . . . . ?
C10 C8 C9 C12 67.8(18) . . . . ?
C10 C8 C11 C14 -52.2(12) . . . . ?
C10 C8 C11 O2 -172.8(9) . . . . ?
C11 C8 C9 C12 -49.0(18) . . . . ?
C11 C8 C10 C13 66.0(13) . . . . ?
C12 N2 C13 C10 65.6(15) . . . . ?
C12 N2 C14 C11 -53.6(14) . . . . ?
C13 N2 C12 C9 -50(2) . . . . ?
C13 N2 C14 C11 67.8(13) . . . . ?
C14 N2 C12 C9 70.2(18) . . . . ?
C14 N2 C13 C10 -54.6(14) . . . . ?
O2 C11 C14 N2 107.6(11) . . . . ?
N2A C12A C9A C8A -15(4) . . . . ?
N2A C13A C10A C8A -15(3) . . . . ?
N2A C14A C11A C8A -7(3) . . . . ?
N2A C14A C11A O2A 117(2) . . . . ?
C12A N2A C13A C10A 69(3) . . . . ?
C12A N2A C14A C11A -56(3) . . . . ?
C12A C9A C8A C10A 69(4) . . . . ?
C12A C9A C8A C11A -48(4) . . . . ?
C13A N2A C12A C9A -51(4) . . . . ?
C13A N2A C14A C11A 64(3) . . . . ?
C13A C10A C8A C9A -51(3) . . . . ?
C13A C10A C8A C11A 70(3) . . . . ?
C14A N2A C12A C9A 70(4) . . . . ?
C14A N2A C13A C10A -50(3) . . . . ?
C14A C11A C8A C9A 61(2) . . . . ?
C14A C11A C8A C10A -56(2) . . . . ?
O2A C11A C8A C9A -60(2) . . . . ?
O2A C11A C8A C10A -176.5(15) . . . . ?

_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__compound_b_rt
_database_code_depnum_ccdc_archive 'CCDC 2258123'
loop_
_audit_author_name
_audit_author_address
'Oscar Fabelo'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H16 N2, Cl4 Co, H2 O'
_chemical_formula_sum            'C7 H18 Cl4 Co N2 O'
_chemical_formula_weight         346.96
_chemical_absolute_configuration ?
_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 0.0013 0.0009 '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 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3086 0.6340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   6.5731(15)
_cell_length_b                   16.213(4)
_cell_length_c                   13.002(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.784(7)
_cell_angle_gamma                90
_cell_volume                     1384.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28022
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      23.830
_cell_measurement_theta_min      0.991
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28022
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.830
_diffrn_reflns_theta_min         0.991
_diffrn_ambient_temperature      301.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                6984
_reflns_number_total             8127
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 2691 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(10)
_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     277
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.042
_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)+(0.0825P)²+1.1538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1C,H1D), O2(H2F,H2G)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N3(H3), C4(H4), C6(H6), C11(H11), C13(H13)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2D,H2E), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.d Me refined with riding coordinates:
 N2(H2A,H2B,H2C), N4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.90114(10) 0.84579(4) 0.71243(6) 0.02992(18) Uani 1 1 d . . . . .
O1 O 0.1945(9) 0.6769(4) 0.5319(5) 0.0539(13) Uani 1 1 d G . . . .
H1C H 0.120062 0.653984 0.485561 0.081 Uiso 1 1 d G U . . .
H1D H 0.123019 0.676039 0.585266 0.081 Uiso 1 1 d G U . . .
Cl1 Cl 0.8336(3) 0.88145(13) 0.87701(13) 0.0492(4) Uani 1 1 d . . . . .
N1 N 0.4847(8) 0.9690(3) 0.3127(4) 0.0380(11) Uani 1 1 d . . . . .
H1 H 0.584325 1.005827 0.282101 0.046 Uiso 1 1 calc R U . . .
C1 C 0.3832(11) 1.0140(4) 0.3991(5) 0.0430(14) Uani 1 1 d . . . . .
H1A H 0.301256 1.059043 0.371397 0.052 Uiso 1 1 calc R U . . .
H1B H 0.485513 1.036763 0.446351 0.052 Uiso 1 1 calc R U . . .
N2 N 0.4921(11) 0.7875(4) 0.4752(6) 0.0606(17) Uani 1 1 d . . . . .
H2A H 0.610337 0.762312 0.465497 0.091 Uiso 1 1 calc R U . . .
H2B H 0.506327 0.823249 0.526780 0.091 Uiso 1 1 calc R U . . .
H2C H 0.398388 0.750130 0.490341 0.091 Uiso 1 1 calc R U . . .
Co2 Co -0.10168(10) 0.65740(5) 0.20661(6) 0.03217(19) Uani 1 1 d . . . . .
Cl2 Cl 1.2444(2) 0.83104(9) 0.70101(12) 0.0350(3) Uani 1 1 d . . . . .
O2 O 0.2118(9) 0.1799(4) 0.5209(5) 0.0556(13) Uani 1 1 d G . . . .
H2F H 0.106450 0.149900 0.513007 0.083 Uiso 1 1 d G U . . .
H2G H 0.196459 0.203916 0.578316 0.083 Uiso 1 1 d G U . . .
C2 C 0.5910(10) 0.8943(4) 0.3513(6) 0.0468(16) Uani 1 1 d . . . . .
H2D H 0.678636 0.908016 0.410232 0.056 Uiso 1 1 calc R U . . .
H2E H 0.674485 0.871416 0.298116 0.056 Uiso 1 1 calc R U . . .
N3 N 0.5042(8) 0.4782(3) 0.3304(4) 0.0392(11) Uani 1 1 d . . . . .
H3 H 0.603902 0.514227 0.298466 0.047 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7588(3) 0.72312(11) 0.66866(18) 0.0488(4) Uani 1 1 d . . . . .
C3 C 0.3289(13) 0.9454(4) 0.2320(5) 0.0489(16) Uani 1 1 d . . . . .
H3A H 0.389942 0.910643 0.180646 0.059 Uiso 1 1 calc R U . . .
H3B H 0.274952 0.994358 0.198078 0.059 Uiso 1 1 calc R U . . .
N4 N 0.4895(10) 0.2667(4) 0.4086(5) 0.0537(15) Uani 1 1 d . . . . .
H4A H 0.398525 0.236227 0.440827 0.081 Uiso 1 1 calc R U . . .
H4B H 0.471505 0.260597 0.340920 0.081 Uiso 1 1 calc R U . . .
H4C H 0.614444 0.250404 0.427532 0.081 Uiso 1 1 calc R U . . .
Cl4 Cl 0.7647(3) 0.95046(12) 0.61857(16) 0.0524(4) Uani 1 1 d . . . . .
C4 C 0.2275(8) 0.8753(4) 0.3933(5) 0.0367(13) Uani 1 1 d . . . . .
H4 H 0.127840 0.838707 0.424265 0.044 Uiso 1 1 calc R U . . .
Cl5 Cl -0.1862(3) 0.65474(17) 0.37600(14) 0.0674(6) Uani 1 1 d . . . . .
C5 C 0.2495(11) 0.9537(4) 0.4552(5) 0.0416(14) Uani 1 1 d . . . . .
H5A H 0.310102 0.941403 0.522484 0.050 Uiso 1 1 calc R U . . .
H5B H 0.116564 0.977916 0.464864 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4293(10) 0.8306(4) 0.3826(6) 0.0450(15) Uani 1 1 d . . . . .
H6 H 0.413251 0.790153 0.326999 0.054 Uiso 1 1 calc R U . . .
Cl6 Cl 0.2414(2) 0.67125(10) 0.19677(13) 0.0393(3) Uani 1 1 d . . . . .
C7 C 0.1573(12) 0.8986(5) 0.2842(7) 0.0532(19) Uani 1 1 d . . . . .
H7A H 0.036825 0.933015 0.286271 0.064 Uiso 1 1 calc R U . . .
H7B H 0.123046 0.849178 0.245252 0.064 Uiso 1 1 calc R U . . .
Cl7 Cl -0.2022(3) 0.53290(11) 0.14448(15) 0.0491(4) Uani 1 1 d . . . . .
Cl8 Cl -0.2440(3) 0.76685(12) 0.12408(19) 0.0547(4) Uani 1 1 d . . . . .
C8 C 0.3916(12) 0.5275(4) 0.4082(6) 0.0464(15) Uani 1 1 d . . . . .
H8A H 0.321644 0.573399 0.374821 0.056 Uiso 1 1 calc R U . . .
H8B H 0.486248 0.549333 0.460056 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6156(10) 0.4088(4) 0.3827(6) 0.0429(14) Uani 1 1 d . . . . .
H9A H 0.713835 0.430543 0.432955 0.052 Uiso 1 1 calc R U . . .
H9B H 0.688468 0.376917 0.332608 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3608(12) 0.4466(5) 0.2481(5) 0.0462(15) Uani 1 1 d . . . . .
H10A H 0.435449 0.416246 0.197269 0.055 Uiso 1 1 calc R U . . .
H10B H 0.292111 0.492432 0.213929 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2468(9) 0.3848(4) 0.4121(5) 0.0361(12) Uani 1 1 d . . . . .
H11 H 0.147258 0.348510 0.443790 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2372(13) 0.4703(4) 0.4584(6) 0.0523(18) Uani 1 1 d . . . . .
H12A H 0.266718 0.467281 0.531853 0.063 Uiso 1 1 calc R U . . .
H12B H 0.101161 0.492608 0.448021 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4630(10) 0.3539(4) 0.4360(5) 0.0383(12) Uani 1 1 d . . . . .
H13 H 0.488708 0.359058 0.510417 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2047(13) 0.3902(4) 0.2971(7) 0.0536(19) Uani 1 1 d . . . . .
H14A H 0.068728 0.411700 0.283783 0.064 Uiso 1 1 calc R U . . .
H14B H 0.211796 0.335563 0.266993 0.064 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 Cl1 2.2736(19) . ?
Co1 Cl2 2.2780(16) . ?
Co1 Cl3 2.2632(19) . ?
Co1 Cl4 2.2595(18) . ?
O1 H1C 0.8499 . ?
O1 H1D 0.8501 . ?
N1 H1 0.9800 . ?
N1 C1 1.512(8) . ?
N1 C2 1.478(9) . ?
N1 C3 1.493(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C5 1.517(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C6 1.441(9) . ?
Co2 Cl5 2.288(2) . ?
Co2 Cl6 2.2735(17) . ?
Co2 Cl7 2.2650(18) . ?
Co2 Cl8 2.261(2) . ?
O2 H2F 0.8500 . ?
O2 H2G 0.8500 . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C6 1.544(9) . ?
N3 H3 0.9800 . ?
N3 C8 1.503(9) . ?
N3 C9 1.494(9) . ?
N3 C10 1.493(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C7 1.535(11) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C13 1.470(9) . ?
C4 H4 0.9800 . ?
C4 C5 1.508(10) . ?
C4 C6 1.521(9) . ?
C4 C7 1.526(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C12 1.534(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C13 1.524(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C14 1.529(11) . ?
C11 H11 0.9800 . ?
C11 C12 1.514(10) . ?
C11 C13 1.530(8) . ?
C11 C14 1.514(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 108.10(7) . . ?
Cl3 Co1 Cl1 111.64(9) . . ?
Cl3 Co1 Cl2 107.09(7) . . ?
Cl4 Co1 Cl1 103.38(8) . . ?
Cl4 Co1 Cl2 114.90(7) . . ?
Cl4 Co1 Cl3 111.72(10) . . ?
H1C O1 H1D 104.5 . . ?
C1 N1 H1 108.9 . . ?
C2 N1 H1 108.9 . . ?
C2 N1 C1 111.0(5) . . ?
C2 N1 C3 109.6(5) . . ?
C3 N1 H1 108.9 . . ?
C3 N1 C1 109.7(6) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C5 108.8(5) . . ?
H1A C1 H1B 108.3 . . ?
C5 C1 H1A 109.9 . . ?
C5 C1 H1B 109.9 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C6 N2 H2A 109.5 . . ?
C6 N2 H2B 109.5 . . ?
C6 N2 H2C 109.5 . . ?
Cl6 Co2 Cl5 109.09(8) . . ?
Cl7 Co2 Cl5 104.45(9) . . ?
Cl7 Co2 Cl6 110.29(7) . . ?
Cl8 Co2 Cl5 111.23(10) . . ?
Cl8 Co2 Cl6 106.99(7) . . ?
Cl8 Co2 Cl7 114.73(10) . . ?
H2F O2 H2G 104.5 . . ?
N1 C2 H2D 110.0 . . ?
N1 C2 H2E 110.0 . . ?
N1 C2 C6 108.4(5) . . ?
H2D C2 H2E 108.4 . . ?
C6 C2 H2D 110.0 . . ?
C6 C2 H2E 110.0 . . ?
C8 N3 H3 108.5 . . ?
C9 N3 H3 108.5 . . ?
C9 N3 C8 109.8(5) . . ?
C10 N3 H3 108.5 . . ?
C10 N3 C8 110.6(6) . . ?
C10 N3 C9 111.0(5) . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
N1 C3 C7 108.3(6) . . ?
H3A C3 H3B 108.4 . . ?
C7 C3 H3A 110.0 . . ?
C7 C3 H3B 110.0 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C13 N4 H4A 109.5 . . ?
C13 N4 H4B 109.5 . . ?
C13 N4 H4C 109.5 . . ?
C5 C4 H4 110.2 . . ?
C5 C4 C6 112.4(5) . . ?
C5 C4 C7 108.0(5) . . ?
C6 C4 H4 110.2 . . ?
C6 C4 C7 105.8(6) . . ?
C7 C4 H4 110.2 . . ?
C1 C5 H5A 109.8 . . ?
C1 C5 H5B 109.8 . . ?
C4 C5 C1 109.5(5) . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N2 C6 C2 111.3(6) . . ?
N2 C6 C4 112.5(6) . . ?
N2 C6 H6 108.2 . . ?
C2 C6 H6 108.2 . . ?
C4 C6 C2 108.4(5) . . ?
C4 C6 H6 108.2 . . ?
C3 C7 H7A 109.9 . . ?
C3 C7 H7B 109.9 . . ?
C4 C7 C3 109.1(6) . . ?
C4 C7 H7A 109.9 . . ?
C4 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N3 C8 H8A 110.1 . . ?
N3 C8 H8B 110.1 . . ?
N3 C8 C12 108.1(5) . . ?
H8A C8 H8B 108.4 . . ?
C12 C8 H8A 110.1 . . ?
C12 C8 H8B 110.1 . . ?
N3 C9 H9A 109.9 . . ?
N3 C9 H9B 109.9 . . ?
N3 C9 C13 109.1(5) . . ?
H9A C9 H9B 108.3 . . ?
C13 C9 H9A 109.9 . . ?
C13 C9 H9B 109.9 . . ?
N3 C10 H10A 109.9 . . ?
N3 C10 H10B 109.9 . . ?
N3 C10 C14 108.9(5) . . ?
H10A C10 H10B 108.3 . . ?
C14 C10 H10A 109.9 . . ?
C14 C10 H10B 109.9 . . ?
C12 C11 H11 110.2 . . ?
C12 C11 C13 105.6(6) . . ?
C13 C11 H11 110.2 . . ?
C14 C11 H11 110.2 . . ?
C14 C11 C12 109.3(6) . . ?
C14 C11 C13 111.1(6) . . ?
C8 C12 H12A 109.6 . . ?
C8 C12 H12B 109.6 . . ?
C11 C12 C8 110.4(5) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 C9 111.5(6) . . ?
N4 C13 C11 112.4(6) . . ?
N4 C13 H13 107.7 . . ?
C9 C13 C11 109.7(5) . . ?
C9 C13 H13 107.7 . . ?
C11 C13 H13 107.7 . . ?
C10 C14 H14A 109.7 . . ?
C10 C14 H14B 109.7 . . ?
C11 C14 C10 110.0(5) . . ?
C11 C14 H14A 109.7 . . ?
C11 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C5 C4 -12.0(8) . . . . ?
N1 C2 C6 N2 -141.0(6) . . . . ?
N1 C2 C6 C4 -16.8(8) . . . . ?
N1 C3 C7 C4 -13.0(9) . . . . ?
C1 N1 C2 C6 69.6(7) . . . . ?
C1 N1 C3 C7 -52.7(7) . . . . ?
C2 N1 C1 C5 -53.0(7) . . . . ?
C2 N1 C3 C7 69.4(7) . . . . ?
N3 C8 C12 C11 -1.0(9) . . . . ?
N3 C9 C13 N4 129.0(6) . . . . ?
N3 C9 C13 C11 3.8(8) . . . . ?
N3 C10 C14 C11 -0.1(9) . . . . ?
C3 N1 C1 C5 68.3(7) . . . . ?
C3 N1 C2 C6 -51.7(8) . . . . ?
C5 C4 C6 N2 76.3(7) . . . . ?
C5 C4 C6 C2 -47.2(8) . . . . ?
C5 C4 C7 C3 67.7(8) . . . . ?
C6 C4 C5 C1 63.9(7) . . . . ?
C6 C4 C7 C3 -52.9(8) . . . . ?
C7 C4 C5 C1 -52.4(7) . . . . ?
C7 C4 C6 N2 -166.0(6) . . . . ?
C7 C4 C6 C2 70.5(7) . . . . ?
C8 N3 C9 C13 59.6(7) . . . . ?
C8 N3 C10 C14 -61.2(7) . . . . ?
C9 N3 C8 C12 -61.1(7) . . . . ?
C9 N3 C10 C14 60.8(7) . . . . ?
C10 N3 C8 C12 61.7(8) . . . . ?
C10 N3 C9 C13 -63.0(7) . . . . ?
C12 C11 C13 N4 172.1(6) . . . . ?
C12 C11 C13 C9 -63.2(7) . . . . ?
C12 C11 C14 C10 58.8(8) . . . . ?
C13 C11 C12 C8 61.4(8) . . . . ?
C13 C11 C14 C10 -57.3(8) . . . . ?
C14 C11 C12 C8 -58.1(9) . . . . ?
C14 C11 C13 N4 -69.5(7) . . . . ?
C14 C11 C13 C9 55.2(7) . . . . ?

_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_compound_a_100k_0m_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2258122'
loop_
_audit_author_name
_audit_author_address
'Oscar Fabelo'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H16 N2, Cl4 Co, H2 O'
_chemical_formula_sum            'C7 H18 Cl4 Co N2 O'
_chemical_formula_weight         346.96
_chemical_absolute_configuration ?
_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 0.0013 0.0009 '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 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3086 0.6340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   6.4979(4)
_cell_length_b                   16.0144(10)
_cell_length_c                   12.9534(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.907(2)
_cell_angle_gamma                90
_cell_volume                     1347.18(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27064
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      19.665
_cell_measurement_theta_min      1.003
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27064
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.778
_diffrn_reflns_theta_min         1.003
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                7793
_reflns_number_total             8005
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.035(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8005
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.062
_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)+(0.0103P)²+1.7002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0650
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.965(19)
 0.035(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All O(H,H) groups
3. Others
 Sof(Cl1B)=Sof(Cl3B)=Sof(Cl4B)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl3)=Sof(Cl4)=FVAR(1)
 Sof(Cl5B)=Sof(Cl7B)=Sof(Cl8B)=1-FVAR(2)
 Sof(Cl5)=Sof(Cl7)=Sof(Cl8)=FVAR(2)
4.a Free rotating group:
 O1(H1C,H1D), O2(H2F,H2G)
4.b Ternary CH refined with riding coordinates:
 N1(H1), N3(H3), C4(H4), C6(H6), C11(H11), C13(H13)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2D,H2E), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
4.d Me refined with riding coordinates:
 N2(H2A,H2B,H2C), N4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.09693(8) 0.15489(3) 0.28608(4) 0.01237(11) Uani 1 1 d . . . . .
O1 O 0.8022(4) 0.32519(16) 0.4637(2) 0.0212(5) Uani 1 1 d G . . . .
H1C H 0.884319 0.341671 0.514012 0.032 Uiso 1 1 d G U . . .
H1D H 0.884098 0.309868 0.415355 0.032 Uiso 1 1 d G U . . .
Cl1 Cl 0.1594(4) 0.11698(12) 0.1204(2) 0.0129(5) Uani 0.80(2) 1 d . . P . .
Cl1B Cl 0.172(3) 0.144(3) 0.1185(11) 0.052(5) Uani 0.20(2) 1 d . . P . .
N1 N 0.5169(5) 0.02894(17) 0.6854(2) 0.0158(5) Uani 1 1 d . . . . .
H1 H 0.415082 -0.009032 0.717615 0.019 Uiso 1 1 calc R U . . .
C1 C 0.6176(5) -0.0173(2) 0.5982(2) 0.0158(6) Uani 1 1 d . . . . .
H1A H 0.510909 -0.041179 0.550553 0.019 Uiso 1 1 calc R U . . .
H1B H 0.703295 -0.063634 0.626496 0.019 Uiso 1 1 calc R U . . .
N2 N 0.5059(6) 0.2122(2) 0.5200(3) 0.0275(7) Uani 1 1 d . . . . .
H2A H 0.384339 0.238790 0.529883 0.041 Uiso 1 1 calc R U . . .
H2B H 0.602755 0.250172 0.502360 0.041 Uiso 1 1 calc R U . . .
H2C H 0.488865 0.173970 0.468442 0.041 Uiso 1 1 calc R U . . .
Co2 Co 1.10369(9) 0.34153(3) 0.79336(4) 0.01336(12) Uani 1 1 d . . . . .
Cl2 Cl -0.25028(13) 0.16973(4) 0.29907(6) 0.01351(14) Uani 1 1 d . . . . .
O2 O 0.7814(4) 0.82158(16) 0.4728(2) 0.0193(5) Uani 1 1 d G . . . .
H2F H 0.900599 0.844575 0.486228 0.029 Uiso 1 1 d G U . . .
H2G H 0.800152 0.791375 0.418102 0.029 Uiso 1 1 d G U . . .
C2 C 0.4065(6) 0.1050(2) 0.6460(3) 0.0202(7) Uani 1 1 d . . . . .
H2D H 0.319238 0.128407 0.700159 0.024 Uiso 1 1 calc R U . . .
H2E H 0.317179 0.090776 0.585116 0.024 Uiso 1 1 calc R U . . .
N3 N 0.4967(5) 0.52025(18) 0.6682(2) 0.0156(5) Uani 1 1 d . . . . .
H3 H 0.394959 0.482817 0.701391 0.019 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2383(4) 0.27997(15) 0.3274(4) 0.0135(6) Uani 0.80(2) 1 d . . P . .
Cl3B Cl 0.2551(15) 0.2692(7) 0.365(2) 0.030(3) Uani 0.20(2) 1 d . . P . .
C3 C 0.6762(6) 0.0545(2) 0.7667(3) 0.0196(7) Uani 1 1 d . . . . .
H3A H 0.730894 0.004525 0.803375 0.023 Uiso 1 1 calc R U . . .
H3B H 0.613563 0.091790 0.817878 0.023 Uiso 1 1 calc R U . . .
N4 N 0.5129(5) 0.73565(19) 0.5934(3) 0.0223(6) Uani 1 1 d . . . . .
H4A H 0.605194 0.767747 0.559965 0.033 Uiso 1 1 calc R U . . .
H4B H 0.382906 0.753487 0.576988 0.033 Uiso 1 1 calc R U . . .
H4C H 0.536842 0.739936 0.662768 0.033 Uiso 1 1 calc R U . . .
Cl4 Cl 0.2430(5) 0.0516(3) 0.3815(3) 0.0141(5) Uani 0.80(2) 1 d . . P . .
Cl4B Cl 0.221(3) 0.0327(13) 0.3660(14) 0.023(2) Uani 0.20(2) 1 d . . P . .
C4 C 0.7767(5) 0.1241(2) 0.6027(3) 0.0167(6) Uani 1 1 d . . . . .
H4 H 0.878645 0.161941 0.570359 0.020 Uiso 1 1 calc R U . . .
Cl5 Cl 1.1872(5) 0.3411(4) 0.62216(13) 0.0180(6) Uani 0.79(2) 1 d . . P . .
Cl5B Cl 1.154(2) 0.3726(18) 0.6224(6) 0.024(3) Uani 0.21(2) 1 d . . P . .
C5 C 0.7520(6) 0.0444(2) 0.5403(3) 0.0186(6) Uani 1 1 d . . . . .
H5A H 0.888790 0.019342 0.529286 0.022 Uiso 1 1 calc R U . . .
H5B H 0.686967 0.057114 0.471897 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5730(6) 0.1697(2) 0.6157(3) 0.0244(7) Uani 1 1 d . . . . .
H6 H 0.590299 0.211929 0.672174 0.029 Uiso 1 1 calc R U . . .
Cl6 Cl 0.75625(13) 0.32780(5) 0.80398(7) 0.01482(15) Uani 1 1 d . . . . .
C7 C 0.8514(6) 0.1002(2) 0.7127(3) 0.0244(7) Uani 1 1 d . . . . .
H7A H 0.890967 0.151083 0.752087 0.029 Uiso 1 1 calc R U . . .
H7B H 0.973625 0.063492 0.709764 0.029 Uiso 1 1 calc R U . . .
Cl7 Cl 1.2063(8) 0.4685(2) 0.8544(3) 0.0148(6) Uani 0.79(2) 1 d . . P . .
Cl7B Cl 1.224(4) 0.4575(17) 0.869(2) 0.038(5) Uani 0.21(2) 1 d . . P . .
Cl8 Cl 1.2497(4) 0.23060(13) 0.87770(19) 0.0138(5) Uani 0.79(2) 1 d . . P . .
Cl8B Cl 1.241(2) 0.2251(10) 0.843(3) 0.051(5) Uani 0.21(2) 1 d . . P . .
C8 C 0.6078(6) 0.4706(2) 0.5887(3) 0.0176(6) Uani 1 1 d . . . . .
H8A H 0.507993 0.448246 0.536256 0.021 Uiso 1 1 calc R U . . .
H8B H 0.680841 0.422952 0.622055 0.021 Uiso 1 1 calc R U . . .
C9 C 0.3814(5) 0.5908(2) 0.6163(3) 0.0201(7) Uani 1 1 d . . . . .
H9A H 0.307889 0.623696 0.668228 0.024 Uiso 1 1 calc R U . . .
H9B H 0.278377 0.568341 0.565515 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6450(6) 0.5523(2) 0.7507(3) 0.0204(7) Uani 1 1 d . . . . .
H10A H 0.716606 0.504975 0.785422 0.024 Uiso 1 1 calc R U . . .
H10B H 0.569615 0.583916 0.803120 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7561(5) 0.6152(2) 0.5846(3) 0.0154(6) Uani 1 1 d . . . . .
H11 H 0.858189 0.652462 0.551490 0.019 Uiso 1 1 calc R U . . .
C12 C 0.7626(6) 0.5281(2) 0.5370(3) 0.0231(7) Uani 1 1 d . . . . .
H12A H 0.903092 0.504722 0.546046 0.028 Uiso 1 1 calc R U . . .
H12B H 0.728932 0.531686 0.461990 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5354(6) 0.6470(2) 0.5612(3) 0.0176(6) Uani 1 1 d . . . . .
H13 H 0.506405 0.643128 0.485023 0.021 Uiso 1 1 calc R U . . .
C14 C 0.8026(6) 0.6095(2) 0.6996(3) 0.0232(7) Uani 1 1 d . . . . .
H14A H 0.797092 0.665963 0.730619 0.028 Uiso 1 1 calc R U . . .
H14B H 0.943093 0.587015 0.712163 0.028 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 Cl1 2.280(3) . ?
Co1 Cl1B 2.248(15) . ?
Co1 Cl2 2.2804(9) . ?
Co1 Cl3 2.2605(16) . ?
Co1 Cl3B 2.322(12) . ?
Co1 Cl4 2.256(3) . ?
Co1 Cl4B 2.343(16) . ?
O1 H1C 0.8698 . ?
O1 H1D 0.8700 . ?
N1 H1 1.0000 . ?
N1 C1 1.517(4) . ?
N1 C2 1.495(4) . ?
N1 C3 1.509(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C5 1.532(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C6 1.468(5) . ?
Co2 Cl5 2.300(2) . ?
Co2 Cl5B 2.304(9) . ?
Co2 Cl6 2.2770(9) . ?
Co2 Cl7 2.274(5) . ?
Co2 Cl7B 2.23(2) . ?
Co2 Cl8 2.276(2) . ?
Co2 Cl8B 2.158(14) . ?
O2 H2F 0.8700 . ?
O2 H2G 0.8699 . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?
C2 C6 1.558(5) . ?
N3 H3 1.0000 . ?
N3 C8 1.505(4) . ?
N3 C9 1.502(4) . ?
N3 C10 1.505(4) . ?
Cl3 Cl3B 0.53(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C7 1.541(5) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N4 C13 1.489(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.517(5) . ?
C4 C6 1.525(5) . ?
C4 C7 1.539(5) . ?
Cl5 Cl5B 0.55(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C12 1.534(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C13 1.539(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C14 1.539(5) . ?
C11 H11 1.0000 . ?
C11 C12 1.526(5) . ?
C11 C13 1.542(5) . ?
C11 C14 1.513(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 107.75(8) . . ?
Cl1 Co1 Cl3B 122.4(7) . . ?
Cl1 Co1 Cl4B 97.1(4) . . ?
Cl1B Co1 Cl1 11.0(11) . . ?
Cl1B Co1 Cl2 109.0(4) . . ?
Cl1B Co1 Cl3 101.6(10) . . ?
Cl1B Co1 Cl3B 112.6(5) . . ?
Cl1B Co1 Cl4 111.7(8) . . ?
Cl1B Co1 Cl4B 106.1(7) . . ?
Cl2 Co1 Cl3B 108.1(2) . . ?
Cl2 Co1 Cl4B 112.4(5) . . ?
Cl3 Co1 Cl1 112.03(9) . . ?
Cl3 Co1 Cl2 106.59(6) . . ?
Cl3 Co1 Cl3B 13.2(7) . . ?
Cl3 Co1 Cl4B 120.3(5) . . ?
Cl3B Co1 Cl4B 108.8(3) . . ?
Cl4 Co1 Cl1 103.64(11) . . ?
Cl4 Co1 Cl2 115.80(9) . . ?
Cl4 Co1 Cl3 111.09(8) . . ?
Cl4 Co1 Cl3B 99.4(6) . . ?
Cl4 Co1 Cl4B 9.4(5) . . ?
H1C O1 H1D 104.5 . . ?
C1 N1 H1 108.7 . . ?
C2 N1 H1 108.7 . . ?
C2 N1 C1 111.0(3) . . ?
C2 N1 C3 109.1(3) . . ?
C3 N1 H1 108.7 . . ?
C3 N1 C1 110.4(3) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 C5 108.5(3) . . ?
H1A C1 H1B 108.4 . . ?
C5 C1 H1A 110.0 . . ?
C5 C1 H1B 110.0 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C6 N2 H2A 109.5 . . ?
C6 N2 H2B 109.5 . . ?
C6 N2 H2C 109.5 . . ?
Cl5 Co2 Cl5B 13.7(6) . . ?
Cl6 Co2 Cl5 108.91(7) . . ?
Cl6 Co2 Cl5B 104.6(3) . . ?
Cl7 Co2 Cl5 105.18(14) . . ?
Cl7 Co2 Cl5B 95.2(6) . . ?
Cl7 Co2 Cl6 110.20(13) . . ?
Cl7 Co2 Cl8 114.74(13) . . ?
Cl7B Co2 Cl5 109.5(6) . . ?
Cl7B Co2 Cl5B 100.5(5) . . ?
Cl7B Co2 Cl6 112.9(7) . . ?
Cl7B Co2 Cl7 7.0(9) . . ?
Cl7B Co2 Cl8 107.8(8) . . ?
Cl8 Co2 Cl5 110.63(13) . . ?
Cl8 Co2 Cl5B 124.0(7) . . ?
Cl8 Co2 Cl6 107.09(7) . . ?
Cl8B Co2 Cl5 100.3(9) . . ?
Cl8B Co2 Cl5B 113.9(5) . . ?
Cl8B Co2 Cl6 107.4(4) . . ?
Cl8B Co2 Cl7 123.7(9) . . ?
Cl8B Co2 Cl7B 116.9(7) . . ?
Cl8B Co2 Cl8 11.4(11) . . ?
H2F O2 H2G 104.5 . . ?
N1 C2 H2D 110.2 . . ?
N1 C2 H2E 110.2 . . ?
N1 C2 C6 107.4(3) . . ?
H2D C2 H2E 108.5 . . ?
C6 C2 H2D 110.2 . . ?
C6 C2 H2E 110.2 . . ?
C8 N3 H3 108.4 . . ?
C9 N3 H3 108.4 . . ?
C9 N3 C8 109.5(3) . . ?
C9 N3 C10 111.1(3) . . ?
C10 N3 H3 108.4 . . ?
C10 N3 C8 110.8(3) . . ?
Cl3B Cl3 Co1 90.0(10) . . ?
Cl3 Cl3B Co1 76.8(13) . . ?
N1 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
N1 C3 C7 108.2(3) . . ?
H3A C3 H3B 108.4 . . ?
C7 C3 H3A 110.1 . . ?
C7 C3 H3B 110.1 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C13 N4 H4A 109.5 . . ?
C13 N4 H4B 109.5 . . ?
C13 N4 H4C 109.5 . . ?
C5 C4 H4 110.2 . . ?
C5 C4 C6 112.6(3) . . ?
C5 C4 C7 108.0(3) . . ?
C6 C4 H4 110.2 . . ?
C6 C4 C7 105.4(3) . . ?
C7 C4 H4 110.2 . . ?
Cl5B Cl5 Co2 83.6(10) . . ?
Cl5 Cl5B Co2 82.7(13) . . ?
C1 C5 H5A 109.8 . . ?
C1 C5 H5B 109.8 . . ?
C4 C5 C1 109.5(3) . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N2 C6 C2 109.4(3) . . ?
N2 C6 C4 111.3(3) . . ?
N2 C6 H6 109.1 . . ?
C2 C6 H6 109.1 . . ?
C4 C6 C2 108.8(3) . . ?
C4 C6 H6 109.1 . . ?
C3 C7 H7A 109.9 . . ?
C3 C7 H7B 109.9 . . ?
C4 C7 C3 108.9(3) . . ?
C4 C7 H7A 109.9 . . ?
C4 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N3 C8 H8A 110.0 . . ?
N3 C8 H8B 110.0 . . ?
N3 C8 C12 108.5(3) . . ?
H8A C8 H8B 108.4 . . ?
C12 C8 H8A 110.0 . . ?
C12 C8 H8B 110.0 . . ?
N3 C9 H9A 109.9 . . ?
N3 C9 H9B 109.9 . . ?
N3 C9 C13 109.0(3) . . ?
H9A C9 H9B 108.3 . . ?
C13 C9 H9A 109.9 . . ?
C13 C9 H9B 109.9 . . ?
N3 C10 H10A 110.0 . . ?
N3 C10 H10B 110.0 . . ?
N3 C10 C14 108.5(3) . . ?
H10A C10 H10B 108.4 . . ?
C14 C10 H10A 110.0 . . ?
C14 C10 H10B 110.0 . . ?
C12 C11 H11 110.1 . . ?
C12 C11 C13 105.1(3) . . ?
C13 C11 H11 110.1 . . ?
C14 C11 H11 110.1 . . ?
C14 C11 C12 109.7(3) . . ?
C14 C11 C13 111.6(3) . . ?
C8 C12 H12A 109.6 . . ?
C8 C12 H12B 109.6 . . ?
C11 C12 C8 110.2(3) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 C9 110.9(3) . . ?
N4 C13 C11 111.1(3) . . ?
N4 C13 H13 108.5 . . ?
C9 C13 C11 109.3(3) . . ?
C9 C13 H13 108.5 . . ?
C11 C13 H13 108.5 . . ?
C10 C14 H14A 109.6 . . ?
C10 C14 H14B 109.6 . . ?
C11 C14 C10 110.1(3) . . ?
C11 C14 H14A 109.6 . . ?
C11 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?

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
N1 C1 C5 C4 12.5(4) . . . . ?
N1 C2 C6 N2 140.3(3) . . . . ?
N1 C2 C6 C4 18.5(4) . . . . ?
N1 C3 C7 C4 15.0(4) . . . . ?
C1 N1 C2 C6 -71.0(4) . . . . ?
C1 N1 C3 C7 51.2(4) . . . . ?
C2 N1 C1 C5 53.1(4) . . . . ?
C2 N1 C3 C7 -71.1(4) . . . . ?
N3 C8 C12 C11 1.3(4) . . . . ?
N3 C9 C13 N4 -126.7(3) . . . . ?
N3 C9 C13 C11 -4.0(4) . . . . ?
N3 C10 C14 C11 0.4(4) . . . . ?
C3 N1 C1 C5 -68.1(3) . . . . ?
C3 N1 C2 C6 50.9(4) . . . . ?
C5 C4 C6 N2 -75.0(4) . . . . ?
C5 C4 C6 C2 45.6(4) . . . . ?
C5 C4 C7 C3 -68.8(4) . . . . ?
C6 C4 C5 C1 -63.8(4) . . . . ?
C6 C4 C7 C3 51.7(4) . . . . ?
C7 C4 C5 C1 52.2(4) . . . . ?
C7 C4 C6 N2 167.5(3) . . . . ?
C7 C4 C6 C2 -71.9(4) . . . . ?
C8 N3 C9 C13 -59.6(4) . . . . ?
C8 N3 C10 C14 60.7(4) . . . . ?
C9 N3 C8 C12 61.3(4) . . . . ?
C9 N3 C10 C14 -61.3(4) . . . . ?
C10 N3 C8 C12 -61.6(4) . . . . ?
C10 N3 C9 C13 63.2(4) . . . . ?
C12 C11 C13 N4 -173.8(3) . . . . ?
C12 C11 C13 C9 63.6(3) . . . . ?
C12 C11 C14 C10 -58.8(4) . . . . ?
C13 C11 C12 C8 -62.1(4) . . . . ?
C13 C11 C14 C10 57.2(4) . . . . ?
C14 C11 C12 C8 57.9(4) . . . . ?
C14 C11 C13 N4 67.5(4) . . . . ?
C14 C11 C13 C9 -55.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.965(19)
2 0.035(19)

####################################################################### 
# 
# 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_compound_c_100k
_database_code_depnum_ccdc_archive 'CCDC 2258124'
loop_
_audit_author_name
_audit_author_address
'Oscar Fabelo'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(C7 H14 N O), 3(Cl4 Co)'
_chemical_formula_sum            'C42 H84 Cl12 Co3 N6 O6'
_chemical_formula_weight         1371.34
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5314(12)
_cell_length_b                   15.705(2)
_cell_length_c                   38.490(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5761.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50126
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.644
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.203
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2844
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            50126
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.644
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'Mitegen 200um'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'ImS 3.0 micro source'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                9066
_reflns_number_total             11022
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.215
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.271
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.160(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         11022
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.1011
_refine_ls_restrained_S_all      1.260
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2876
_refine_ls_wR_factor_ref         0.3132
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.840(13)
 0.160(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 H6-O6
 0.84 with sigma of 0.02
 H6-Cl5
 2.208 with sigma of 0.02
 O4-H4
 0.84 with sigma of 0.02
 H4-Cl9
 2.254 with sigma of 0.02
 H2-Cl1
 2.259 with sigma of 0.02
 O2-H2
 0.84 with sigma of 0.02
 O1-H1
 0.84 with sigma of 0.02
 H1-Cl2_$1
 2.266 with sigma of 0.02
 H3A-Cl8
 2.342 with sigma of 0.02
 O3-H3A
 0.84 with sigma of 0.02
 O5-H5
 0.84 with sigma of 0.02
 H5-Cl9_$2
 2.303 with sigma of 0.02
4. Rigid body (RIGU) restrains
 C40, C37, O6, C38, C36, H38, C41, H36, C39, N6, H41A, H41B, H37A, H37B, H39A,
 H39B, C42, H6C, H40A, H40B, H42A, H42B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Ternary CH refined with riding coordinates:
 N1(H1A), N2(H2C), N3(H3B), N4(H4C), N5(H5C), N6(H6C), C1(H1B), C3(H3), C8(H8),
  C10(H10), C15(H15), C17(H17), C22(H22), C24(H24), C29(H29), C31(H31),
 C36(H36), C38(H38)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B),
  C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,
 H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
 C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
  C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3A), O4(H4), O5(H5), O6(H6)
;
_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 0.75753(16) 0.65761(10) 0.58391(4) 0.0140(4) Uani 1 1 d . . . . .
Co2 Co 0.74631(16) 0.33500(10) 0.75162(4) 0.0163(4) Uani 1 1 d . . . . .
Co3 Co 0.23580(17) 0.15892(10) 0.58220(4) 0.0141(4) Uani 1 1 d . . . . .
Cl1 Cl 0.9379(2) 0.57652(16) 0.56205(6) 0.0235(5) Uani 1 1 d D . . . .
Cl2 Cl 0.5527(2) 0.59027(16) 0.56800(6) 0.0239(5) Uani 1 1 d . . . . .
Cl3 Cl 0.7693(3) 0.79014(15) 0.56084(6) 0.0223(5) Uani 1 1 d . . . . .
Cl4 Cl 0.7651(3) 0.65531(15) 0.64266(6) 0.0203(5) Uani 1 1 d . . . . .
Cl5 Cl 0.5614(3) 0.41114(19) 0.72939(8) 0.0343(7) Uani 1 1 d D . . . .
Cl6 Cl 0.7377(3) 0.20208(16) 0.72887(6) 0.0256(6) Uani 1 1 d . . . . .
Cl7 Cl 0.7405(3) 0.33666(15) 0.81034(6) 0.0213(5) Uani 1 1 d . . . . .
Cl8 Cl 0.9455(3) 0.41041(18) 0.73624(7) 0.0292(6) Uani 1 1 d D . . . .
Cl9 Cl 0.4206(3) 0.07492(17) 0.60062(6) 0.0265(6) Uani 1 1 d D . . . .
Cl10 Cl 0.0334(3) 0.09290(17) 0.59957(6) 0.0278(6) Uani 1 1 d . . . . .
Cl11 Cl 0.2546(2) 0.15953(14) 0.52366(6) 0.0188(5) Uani 1 1 d . . . . .
Cl12 Cl 0.2409(3) 0.28953(16) 0.60693(7) 0.0254(6) Uani 1 1 d . . . . .
O1 O 0.9149(8) 0.9464(5) 0.50300(18) 0.0237(15) Uani 1 1 d D . . . .
H1 H 0.942637 0.945532 0.482288 0.036 Uiso 1 1 calc DR U . . .
O2 O 1.2111(9) 0.6790(6) 0.5662(2) 0.0360(18) Uani 1 1 d D . . . .
H2 H 1.131128 0.660836 0.560873 0.054 Uiso 1 1 calc DR U . . .
O3 O 1.1063(8) 0.4348(5) 0.66492(18) 0.0258(16) Uani 1 1 d D . . . .
H3A H 1.078971 0.427628 0.685464 0.039 Uiso 1 1 calc DR U . . .
O4 O 0.6851(9) 0.1883(6) 0.6028(2) 0.0366(18) Uani 1 1 d D . . . .
H4 H 0.603770 0.168078 0.601335 0.055 Uiso 1 1 calc DR U . . .
O5 O 0.4298(11) 0.5445(6) 0.8281(2) 0.048(3) Uani 1 1 d D . . . .
H5 H 0.453259 0.564631 0.847456 0.072 Uiso 1 1 calc DR U . . .
O6 O 0.2931(13) 0.3086(7) 0.7339(2) 0.053(3) Uani 1 1 d D . . . .
H6 H 0.364029 0.335669 0.727159 0.080 Uiso 1 1 calc DR U . . .
N1 N 0.7618(9) 1.1169(5) 0.5376(2) 0.0155(16) Uani 1 1 d . . . . .
H1A H 0.765371 1.142365 0.561437 0.019 Uiso 1 1 calc R U . . .
N2 N 1.1353(9) 0.8754(6) 0.5397(2) 0.0237(18) Uani 1 1 d . . . . .
H2C H 1.045626 0.904063 0.532996 0.028 Uiso 1 1 calc R U . . .
N3 N 1.2648(9) 0.6066(6) 0.6303(2) 0.0192(17) Uani 1 1 d . . . . .
H3B H 1.271948 0.629458 0.606083 0.023 Uiso 1 1 calc R U . . .
N4 N 0.8903(10) 0.3555(6) 0.6272(2) 0.0271(19) Uani 1 1 d . . . . .
H4C H 0.990084 0.361623 0.634828 0.033 Uiso 1 1 calc R U . . .
N5 N 0.2406(10) 0.3821(6) 0.7974(2) 0.0208(18) Uani 1 1 d . . . . .
H5C H 0.229472 0.356913 0.773726 0.025 Uiso 1 1 calc R U . . .
N6 N 0.3445(16) 0.1124(9) 0.7088(3) 0.054(2) Uani 1 1 d . . . . .
H6C H 0.431232 0.078179 0.704390 0.065 Uiso 1 1 calc R U . . .
C1 C 0.7566(11) 1.0522(7) 0.4771(2) 0.019(2) Uani 1 1 d . . . . .
H1B H 0.754448 1.026964 0.453245 0.022 Uiso 1 1 calc R U . . .
C2 C 0.8751(11) 1.1162(7) 0.4801(2) 0.021(2) Uani 1 1 d . . . . .
H2A H 0.855968 1.165960 0.465076 0.025 Uiso 1 1 calc R U . . .
H2B H 0.964339 1.089881 0.472495 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7755(11) 0.9823(7) 0.5045(3) 0.0200(19) Uani 1 1 d . . . . .
H3 H 0.703980 0.936492 0.500952 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6160(11) 1.0974(8) 0.4852(3) 0.024(2) Uani 1 1 d . . . . .
H4A H 0.592630 1.137710 0.466297 0.029 Uiso 1 1 calc R U . . .
H4B H 0.539688 1.054826 0.486854 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8872(10) 1.1445(7) 0.5177(2) 0.020(2) Uani 1 1 d . . . . .
H5A H 0.972576 1.119581 0.528243 0.024 Uiso 1 1 calc R U . . .
H5B H 0.895564 1.207305 0.518748 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7591(10) 1.0213(6) 0.5406(2) 0.0168(18) Uani 1 1 d . . . . .
H6A H 0.669231 1.002735 0.551058 0.020 Uiso 1 1 calc R U . . .
H6B H 0.836456 1.001910 0.555861 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6296(11) 1.1456(8) 0.5197(3) 0.026(2) Uani 1 1 d . . . . .
H7A H 0.633446 1.207682 0.515323 0.031 Uiso 1 1 calc R U . . .
H7B H 0.547219 1.133686 0.534614 0.031 Uiso 1 1 calc R U . . .
C8 C 1.3596(10) 0.8008(7) 0.5570(3) 0.022(2) Uani 1 1 d . . . . .
H8 H 1.448203 0.771239 0.563927 0.027 Uiso 1 1 calc R U . . .
C9 C 1.2932(13) 0.8426(8) 0.5885(3) 0.031(2) Uani 1 1 d . . . . .
H9A H 1.351110 0.891356 0.596296 0.037 Uiso 1 1 calc R U . . .
H9B H 1.286580 0.801243 0.607867 0.037 Uiso 1 1 calc R U . . .
C10 C 1.2586(11) 0.7374(7) 0.5403(2) 0.022(2) Uani 1 1 d . . . . .
H10 H 1.308427 0.705406 0.521520 0.027 Uiso 1 1 calc R U . . .
C11 C 1.3914(13) 0.8700(8) 0.5305(3) 0.035(3) Uani 1 1 d . . . . .
H11A H 1.419277 0.843857 0.508144 0.042 Uiso 1 1 calc R U . . .
H11B H 1.470010 0.905861 0.538815 0.042 Uiso 1 1 calc R U . . .
C12 C 1.1446(12) 0.8738(8) 0.5781(3) 0.032(3) Uani 1 1 d . . . . .
H12A H 1.072641 0.834906 0.587728 0.039 Uiso 1 1 calc R U . . .
H12B H 1.127805 0.931495 0.587580 0.039 Uiso 1 1 calc R U . . .
C13 C 1.1356(11) 0.7867(7) 0.5246(3) 0.025(2) Uani 1 1 d . . . . .
H13A H 1.145448 0.789461 0.499060 0.030 Uiso 1 1 calc R U . . .
H13B H 1.046210 0.757556 0.530151 0.030 Uiso 1 1 calc R U . . .
C14 C 1.2564(11) 0.9264(7) 0.5252(3) 0.028(2) Uani 1 1 d . . . . .
H14A H 1.265973 0.981180 0.537744 0.033 Uiso 1 1 calc R U . . .
H14B H 1.241517 0.938487 0.500236 0.033 Uiso 1 1 calc R U . . .
C15 C 1.2472(11) 0.5483(7) 0.6915(2) 0.020(2) Uani 1 1 d . . . . .
H15 H 1.240423 0.525499 0.715738 0.024 Uiso 1 1 calc R U . . .
C16 C 1.1250(11) 0.6107(7) 0.6842(3) 0.023(2) Uani 1 1 d . . . . .
H16A H 1.034208 0.582561 0.689085 0.027 Uiso 1 1 calc R U . . .
H16B H 1.133258 0.661290 0.699345 0.027 Uiso 1 1 calc R U . . .
C17 C 1.2399(11) 0.4755(7) 0.6651(3) 0.021(2) Uani 1 1 d . . . . .
H17 H 1.314578 0.432655 0.670355 0.025 Uiso 1 1 calc R U . . .
C18 C 1.3881(11) 0.5951(7) 0.6862(3) 0.023(2) Uani 1 1 d . . . . .
H18A H 1.400345 0.638851 0.704515 0.028 Uiso 1 1 calc R U . . .
H18B H 1.466672 0.554113 0.688016 0.028 Uiso 1 1 calc R U . . .
C19 C 1.1310(10) 0.6378(7) 0.6460(3) 0.020(2) Uani 1 1 d . . . . .
H19A H 1.050050 0.613570 0.633252 0.024 Uiso 1 1 calc R U . . .
H19B H 1.126172 0.700604 0.644274 0.024 Uiso 1 1 calc R U . . .
C20 C 1.2622(12) 0.5113(7) 0.6285(3) 0.021(2) Uani 1 1 d . . . . .
H20A H 1.351929 0.490031 0.618893 0.025 Uiso 1 1 calc R U . . .
H20B H 1.185273 0.492367 0.613054 0.025 Uiso 1 1 calc R U . . .
C21 C 1.3893(12) 0.6371(7) 0.6506(3) 0.025(2) Uani 1 1 d . . . . .
H21A H 1.385355 0.699818 0.653192 0.030 Uiso 1 1 calc R U . . .
H21B H 1.476924 0.622361 0.638173 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6365(11) 0.3394(10) 0.6074(3) 0.039(3) Uani 1 1 d . . . . .
H22 H 0.536896 0.333365 0.599598 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7305(13) 0.3566(8) 0.5767(3) 0.032(2) Uani 1 1 d . . . . .
H23A H 0.707103 0.412587 0.566418 0.038 Uiso 1 1 calc R U . . .
H23B H 0.715910 0.312332 0.558728 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6844(15) 0.2593(9) 0.6257(3) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.618065 0.247127 0.645181 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6506(13) 0.4144(9) 0.6336(3) 0.038(3) Uani 1 1 d . . . . .
H25A H 0.610789 0.466927 0.623332 0.045 Uiso 1 1 calc R U . . .
H25B H 0.597744 0.401180 0.655068 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8837(13) 0.3561(8) 0.5885(3) 0.032(2) Uani 1 1 d . . . . .
H26A H 0.931704 0.305034 0.579228 0.039 Uiso 1 1 calc R U . . .
H26B H 0.932298 0.407158 0.579475 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8320(12) 0.2738(8) 0.6410(3) 0.030(2) Uani 1 1 d . . . . .
H27A H 0.826605 0.276272 0.666654 0.036 Uiso 1 1 calc R U . . .
H27B H 0.894371 0.225930 0.634493 0.036 Uiso 1 1 calc R U . . .
C28 C 0.8038(14) 0.4282(7) 0.6422(3) 0.035(3) Uani 1 1 d . . . . .
H28A H 0.835981 0.482974 0.632292 0.042 Uiso 1 1 calc R U . . .
H28B H 0.816321 0.430495 0.667719 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2683(13) 0.4461(8) 0.8573(3) 0.028(2) Uani 1 1 d . . . . .
H29 H 0.278563 0.471158 0.881071 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3813(12) 0.3759(8) 0.8516(3) 0.028(2) Uani 1 1 d . . . . .
H30A H 0.475996 0.398705 0.856566 0.033 Uiso 1 1 calc R U . . .
H30B H 0.363718 0.326897 0.867150 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2863(15) 0.5158(8) 0.8296(3) 0.033(3) Uani 1 1 d . . . . .
H31 H 0.222217 0.564755 0.834612 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1232(13) 0.4068(9) 0.8533(3) 0.033(3) Uani 1 1 d . . . . .
H32A H 0.105002 0.366832 0.872669 0.040 Uiso 1 1 calc R U . . .
H32B H 0.050886 0.452014 0.853959 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3715(10) 0.3479(7) 0.8136(3) 0.022(2) Uani 1 1 d . . . . .
H33A H 0.454198 0.369069 0.800625 0.027 Uiso 1 1 calc R U . . .
H33B H 0.371243 0.284954 0.812251 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2528(11) 0.4775(7) 0.7942(3) 0.021(2) Uani 1 1 d . . . . .
H34A H 0.163603 0.501339 0.785345 0.025 Uiso 1 1 calc R U . . .
H34B H 0.328176 0.491943 0.777513 0.025 Uiso 1 1 calc R U . . .
C35 C 0.1154(11) 0.3595(8) 0.8188(3) 0.026(2) Uani 1 1 d . . . . .
H35A H 0.113407 0.297339 0.823039 0.032 Uiso 1 1 calc R U . . .
H35B H 0.028559 0.375547 0.806347 0.032 Uiso 1 1 calc R U . . .
C36 C 0.1285(17) 0.2014(10) 0.7199(4) 0.047(2) Uani 1 1 d . . . . .
H36 H 0.042685 0.236456 0.724148 0.056 Uiso 1 1 calc R U . . .
C37 C 0.173(2) 0.1533(10) 0.7526(4) 0.060(3) Uani 1 1 d . . . . .
H37A H 0.169879 0.192032 0.772885 0.072 Uiso 1 1 calc R U . . .
H37B H 0.106876 0.105674 0.756987 0.072 Uiso 1 1 calc R U . . .
C38 C 0.2472(14) 0.2552(9) 0.7076(3) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.214032 0.290846 0.687725 0.048 Uiso 1 1 calc R U . . .
C39 C 0.0999(18) 0.1311(11) 0.6928(4) 0.055(3) Uani 1 1 d . . . . .
H39A H 0.010368 0.102413 0.698536 0.066 Uiso 1 1 calc R U . . .
H39B H 0.089478 0.157577 0.669581 0.066 Uiso 1 1 calc R U . . .
C40 C 0.321(2) 0.1187(13) 0.7478(4) 0.071(4) Uani 1 1 d . . . . .
H40A H 0.390742 0.157652 0.758390 0.085 Uiso 1 1 calc R U . . .
H40B H 0.330491 0.061976 0.758768 0.085 Uiso 1 1 calc R U . . .
C41 C 0.3629(16) 0.1956(10) 0.6946(4) 0.046(2) Uani 1 1 d . . . . .
H41A H 0.359795 0.192515 0.668887 0.055 Uiso 1 1 calc R U . . .
H41B H 0.455708 0.218258 0.701455 0.055 Uiso 1 1 calc R U . . .
C42 C 0.2152(18) 0.0659(10) 0.6914(4) 0.051(3) Uani 1 1 d . . . . .
H42A H 0.236548 0.049790 0.667140 0.061 Uiso 1 1 calc R U . . .
H42B H 0.189077 0.014178 0.704609 0.061 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 Cl1 2.299(3) . ?
Co1 Cl2 2.303(3) . ?
Co1 Cl3 2.266(3) . ?
Co1 Cl4 2.263(3) . ?
Co2 Cl5 2.295(3) . ?
Co2 Cl6 2.265(3) . ?
Co2 Cl7 2.261(3) . ?
Co2 Cl8 2.315(3) . ?
Co3 Cl9 2.312(3) . ?
Co3 Cl10 2.290(3) . ?
Co3 Cl11 2.260(3) . ?
Co3 Cl12 2.262(3) . ?
O1 H1 0.8400 . ?
O1 C3 1.444(12) . ?
O2 H2 0.8400 . ?
O2 C10 1.429(13) . ?
O3 H3A 0.8400 . ?
O3 C17 1.425(12) . ?
O4 H4 0.8400 . ?
O4 C24 1.421(16) . ?
O5 H5 0.8400 . ?
O5 C31 1.441(17) . ?
O6 H6 0.8400 . ?
O6 C38 1.386(17) . ?
N1 H1A 1.0000 . ?
N1 C5 1.484(12) . ?
N1 C6 1.506(12) . ?
N1 C7 1.506(13) . ?
N2 H2C 1.0000 . ?
N2 C12 1.480(14) . ?
N2 C13 1.510(14) . ?
N2 C14 1.513(13) . ?
N3 H3B 1.0000 . ?
N3 C19 1.494(13) . ?
N3 C20 1.499(13) . ?
N3 C21 1.500(13) . ?
N4 H4C 1.0000 . ?
N4 C26 1.490(13) . ?
N4 C27 1.495(15) . ?
N4 C28 1.521(14) . ?
N5 H5C 1.0000 . ?
N5 C33 1.494(13) . ?
N5 C34 1.508(13) . ?
N5 C35 1.492(13) . ?
N6 H6C 1.0000 . ?
N6 C40 1.52(2) . ?
N6 C41 1.43(2) . ?
N6 C42 1.58(2) . ?
C1 H1B 1.0000 . ?
C1 C2 1.516(15) . ?
C1 C3 1.533(14) . ?
C1 C4 1.548(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.518(14) . ?
C3 H3 1.0000 . ?
C3 C6 1.529(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C7 1.534(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.517(16) . ?
C8 C10 1.527(15) . ?
C8 C11 1.522(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C12 1.551(16) . ?
C10 H10 1.0000 . ?
C10 C13 1.529(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C14 1.575(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C15 C16 1.548(15) . ?
C15 C17 1.532(14) . ?
C15 C18 1.545(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C19 1.531(15) . ?
C17 H17 1.0000 . ?
C17 C20 1.531(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C21 1.522(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22 1.0000 . ?
C22 C23 1.506(16) . ?
C22 C24 1.51(2) . ?
C22 C25 1.557(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C26 1.530(17) . ?
C24 H24 1.0000 . ?
C24 C27 1.542(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C28 1.513(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C30 1.557(17) . ?
C29 C31 1.538(17) . ?
C29 C32 1.523(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C33 1.530(15) . ?
C31 H31 1.0000 . ?
C31 C34 1.525(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C35 1.521(17) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36 1.0000 . ?
C36 C37 1.53(2) . ?
C36 C38 1.49(2) . ?
C36 C39 1.54(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C40 1.53(3) . ?
C38 H38 1.0000 . ?
C38 C41 1.530(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C42 1.50(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 106.39(11) . . ?
Cl3 Co1 Cl1 109.18(11) . . ?
Cl3 Co1 Cl2 111.07(11) . . ?
Cl4 Co1 Cl1 109.46(10) . . ?
Cl4 Co1 Cl2 106.58(11) . . ?
Cl4 Co1 Cl3 113.88(11) . . ?
Cl5 Co2 Cl8 105.53(12) . . ?
Cl6 Co2 Cl5 107.95(12) . . ?
Cl6 Co2 Cl8 113.72(11) . . ?
Cl7 Co2 Cl5 110.36(12) . . ?
Cl7 Co2 Cl6 113.35(11) . . ?
Cl7 Co2 Cl8 105.67(11) . . ?
Cl10 Co3 Cl9 107.09(11) . . ?
Cl11 Co3 Cl9 104.33(11) . . ?
Cl11 Co3 Cl10 111.10(11) . . ?
Cl11 Co3 Cl12 114.46(11) . . ?
Cl12 Co3 Cl9 111.84(11) . . ?
Cl12 Co3 Cl10 107.81(11) . . ?
C3 O1 H1 109.5 . . ?
C10 O2 H2 109.5 . . ?
C17 O3 H3A 109.5 . . ?
C24 O4 H4 109.5 . . ?
C31 O5 H5 109.5 . . ?
C38 O6 H6 109.5 . . ?
C5 N1 H1A 109.2 . . ?
C5 N1 C6 110.1(8) . . ?
C5 N1 C7 110.5(8) . . ?
C6 N1 H1A 109.2 . . ?
C7 N1 H1A 109.2 . . ?
C7 N1 C6 108.6(8) . . ?
C12 N2 H2C 108.5 . . ?
C12 N2 C13 111.6(9) . . ?
C12 N2 C14 109.4(9) . . ?
C13 N2 H2C 108.5 . . ?
C14 N2 H2C 108.5 . . ?
C14 N2 C13 110.2(8) . . ?
C19 N3 H3B 108.5 . . ?
C19 N3 C20 109.3(8) . . ?
C19 N3 C21 111.1(8) . . ?
C20 N3 H3B 108.5 . . ?
C20 N3 C21 110.9(8) . . ?
C21 N3 H3B 108.5 . . ?
C26 N4 H4C 109.4 . . ?
C26 N4 C27 110.1(9) . . ?
C26 N4 C28 110.6(9) . . ?
C27 N4 H4C 109.4 . . ?
C27 N4 C28 108.0(9) . . ?
C28 N4 H4C 109.4 . . ?
C33 N5 H5C 109.0 . . ?
C33 N5 C34 109.1(9) . . ?
C34 N5 H5C 109.0 . . ?
C35 N5 H5C 109.0 . . ?
C35 N5 C33 110.7(8) . . ?
C35 N5 C34 110.1(9) . . ?
C40 N6 H6C 108.9 . . ?
C40 N6 C42 109.5(15) . . ?
C41 N6 H6C 108.9 . . ?
C41 N6 C40 109.7(14) . . ?
C41 N6 C42 110.8(12) . . ?
C42 N6 H6C 108.9 . . ?
C2 C1 H1B 110.4 . . ?
C2 C1 C3 109.5(8) . . ?
C2 C1 C4 109.0(9) . . ?
C3 C1 H1B 110.4 . . ?
C3 C1 C4 106.9(8) . . ?
C4 C1 H1B 110.4 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C1 C2 C5 108.9(8) . . ?
H2A C2 H2B 108.3 . . ?
C5 C2 H2A 109.9 . . ?
C5 C2 H2B 109.9 . . ?
O1 C3 C1 111.1(8) . . ?
O1 C3 H3 110.0 . . ?
O1 C3 C6 106.6(8) . . ?
C1 C3 H3 110.0 . . ?
C6 C3 C1 109.0(8) . . ?
C6 C3 H3 110.0 . . ?
C1 C4 H4A 109.9 . . ?
C1 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C7 C4 C1 109.1(8) . . ?
C7 C4 H4A 109.9 . . ?
C7 C4 H4B 109.9 . . ?
N1 C5 C2 110.2(8) . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C2 C5 H5A 109.6 . . ?
C2 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C3 109.2(8) . . ?
N1 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
C3 C6 H6A 109.8 . . ?
C3 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N1 C7 C4 108.6(8) . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C4 C7 H7A 110.0 . . ?
C4 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 H8 110.0 . . ?
C9 C8 C10 110.9(9) . . ?
C9 C8 C11 108.1(10) . . ?
C10 C8 H8 110.0 . . ?
C11 C8 H8 110.0 . . ?
C11 C8 C10 108.0(8) . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
C8 C9 C12 108.1(9) . . ?
H9A C9 H9B 108.4 . . ?
C12 C9 H9A 110.1 . . ?
C12 C9 H9B 110.1 . . ?
O2 C10 C8 108.9(8) . . ?
O2 C10 H10 109.5 . . ?
O2 C10 C13 110.9(9) . . ?
C8 C10 H10 109.5 . . ?
C13 C10 C8 108.6(9) . . ?
C13 C10 H10 109.5 . . ?
C8 C11 H11A 109.9 . . ?
C8 C11 H11B 109.9 . . ?
C8 C11 C14 109.0(9) . . ?
H11A C11 H11B 108.3 . . ?
C14 C11 H11A 109.9 . . ?
C14 C11 H11B 109.9 . . ?
N2 C12 C9 108.6(9) . . ?
N2 C12 H12A 110.0 . . ?
N2 C12 H12B 110.0 . . ?
C9 C12 H12A 110.0 . . ?
C9 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N2 C13 C10 108.5(8) . . ?
N2 C13 H13A 110.0 . . ?
N2 C13 H13B 110.0 . . ?
C10 C13 H13A 110.0 . . ?
C10 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 C11 106.1(8) . . ?
N2 C14 H14A 110.5 . . ?
N2 C14 H14B 110.5 . . ?
C11 C14 H14A 110.5 . . ?
C11 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C16 C15 H15 110.4 . . ?
C17 C15 H15 110.4 . . ?
C17 C15 C16 108.5(8) . . ?
C17 C15 C18 107.8(8) . . ?
C18 C15 H15 110.4 . . ?
C18 C15 C16 109.2(9) . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C19 C16 C15 108.9(8) . . ?
C19 C16 H16A 109.9 . . ?
C19 C16 H16B 109.9 . . ?
O3 C17 C15 112.2(9) . . ?
O3 C17 H17 109.6 . . ?
O3 C17 C20 106.5(8) . . ?
C15 C17 H17 109.6 . . ?
C15 C17 C20 109.3(8) . . ?
C20 C17 H17 109.6 . . ?
C15 C18 H18A 109.8 . . ?
C15 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C21 C18 C15 109.4(8) . . ?
C21 C18 H18A 109.8 . . ?
C21 C18 H18B 109.8 . . ?
N3 C19 C16 109.2(8) . . ?
N3 C19 H19A 109.8 . . ?
N3 C19 H19B 109.8 . . ?
C16 C19 H19A 109.8 . . ?
C16 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N3 C20 C17 109.1(8) . . ?
N3 C20 H20A 109.9 . . ?
N3 C20 H20B 109.9 . . ?
C17 C20 H20A 109.9 . . ?
C17 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N3 C21 C18 109.0(9) . . ?
N3 C21 H21A 109.9 . . ?
N3 C21 H21B 109.9 . . ?
C18 C21 H21A 109.9 . . ?
C18 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C23 C22 H22 110.3 . . ?
C23 C22 C24 109.6(10) . . ?
C23 C22 C25 108.7(11) . . ?
C24 C22 H22 110.3 . . ?
C24 C22 C25 107.5(10) . . ?
C25 C22 H22 110.3 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C22 C23 C26 109.5(9) . . ?
H23A C23 H23B 108.2 . . ?
C26 C23 H23A 109.8 . . ?
C26 C23 H23B 109.8 . . ?
O4 C24 C22 111.4(10) . . ?
O4 C24 H24 108.6 . . ?
O4 C24 C27 110.4(11) . . ?
C22 C24 H24 108.6 . . ?
C22 C24 C27 109.3(10) . . ?
C27 C24 H24 108.6 . . ?
C22 C25 H25A 109.8 . . ?
C22 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C28 C25 C22 109.5(9) . . ?
C28 C25 H25A 109.8 . . ?
C28 C25 H25B 109.8 . . ?
N4 C26 C23 109.7(9) . . ?
N4 C26 H26A 109.7 . . ?
N4 C26 H26B 109.7 . . ?
C23 C26 H26A 109.7 . . ?
C23 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N4 C27 C24 109.2(10) . . ?
N4 C27 H27A 109.8 . . ?
N4 C27 H27B 109.8 . . ?
C24 C27 H27A 109.8 . . ?
C24 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
N4 C28 C25 109.4(9) . . ?
N4 C28 H28A 109.8 . . ?
N4 C28 H28B 109.8 . . ?
C25 C28 H28A 109.8 . . ?
C25 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 H29 110.0 . . ?
C31 C29 H29 110.0 . . ?
C31 C29 C30 109.2(10) . . ?
C32 C29 H29 110.0 . . ?
C32 C29 C30 109.1(10) . . ?
C32 C29 C31 108.6(10) . . ?
C29 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
C33 C30 C29 107.3(8) . . ?
C33 C30 H30A 110.3 . . ?
C33 C30 H30B 110.3 . . ?
O5 C31 C29 110.9(10) . . ?
O5 C31 H31 110.3 . . ?
O5 C31 C34 106.5(11) . . ?
C29 C31 H31 110.3 . . ?
C34 C31 C29 108.4(10) . . ?
C34 C31 H31 110.3 . . ?
C29 C32 H32A 109.8 . . ?
C29 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C35 C32 C29 109.3(9) . . ?
C35 C32 H32A 109.8 . . ?
C35 C32 H32B 109.8 . . ?
N5 C33 C30 110.2(9) . . ?
N5 C33 H33A 109.6 . . ?
N5 C33 H33B 109.6 . . ?
C30 C33 H33A 109.6 . . ?
C30 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N5 C34 C31 109.6(9) . . ?
N5 C34 H34A 109.8 . . ?
N5 C34 H34B 109.8 . . ?
C31 C34 H34A 109.8 . . ?
C31 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
N5 C35 C32 109.1(9) . . ?
N5 C35 H35A 109.9 . . ?
N5 C35 H35B 109.9 . . ?
C32 C35 H35A 109.9 . . ?
C32 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 H36 111.2 . . ?
C37 C36 C39 104.6(14) . . ?
C38 C36 H36 111.2 . . ?
C38 C36 C37 109.4(14) . . ?
C38 C36 C39 109.1(12) . . ?
C39 C36 H36 111.2 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C40 C37 C36 109.3(14) . . ?
C40 C37 H37A 109.8 . . ?
C40 C37 H37B 109.8 . . ?
O6 C38 C36 110.6(11) . . ?
O6 C38 H38 108.6 . . ?
O6 C38 C41 112.5(12) . . ?
C36 C38 H38 108.6 . . ?
C36 C38 C41 107.7(13) . . ?
C41 C38 H38 108.6 . . ?
C36 C39 H39A 109.1 . . ?
C36 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C42 C39 C36 112.4(14) . . ?
C42 C39 H39A 109.1 . . ?
C42 C39 H39B 109.1 . . ?
N6 C40 C37 106.2(14) . . ?
N6 C40 H40A 110.5 . . ?
N6 C40 H40B 110.5 . . ?
C37 C40 H40A 110.5 . . ?
C37 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
N6 C41 C38 110.2(13) . . ?
N6 C41 H41A 109.6 . . ?
N6 C41 H41B 109.6 . . ?
C38 C41 H41A 109.6 . . ?
C38 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N6 C42 H42A 111.0 . . ?
N6 C42 H42B 111.0 . . ?
C39 C42 N6 104.0(12) . . ?
C39 C42 H42A 111.0 . . ?
C39 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?

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
O1 C3 C6 N1 107.8(9) . . . . ?
O2 C10 C13 N2 103.7(10) . . . . ?
O3 C17 C20 N3 114.1(9) . . . . ?
O4 C24 C27 N4 112.4(11) . . . . ?
O5 C31 C34 N5 108.9(10) . . . . ?
O6 C38 C41 N6 102.0(15) . . . . ?
C1 C2 C5 N1 -12.9(12) . . . . ?
C1 C3 C6 N1 -12.3(11) . . . . ?
C1 C4 C7 N1 -12.5(13) . . . . ?
C2 C1 C3 O1 -51.7(11) . . . . ?
C2 C1 C3 C6 65.5(10) . . . . ?
C2 C1 C4 C7 -50.9(12) . . . . ?
C3 C1 C2 C5 -50.9(11) . . . . ?
C3 C1 C4 C7 67.4(11) . . . . ?
C4 C1 C2 C5 65.8(10) . . . . ?
C4 C1 C3 O1 -169.7(8) . . . . ?
C4 C1 C3 C6 -52.4(11) . . . . ?
C5 N1 C6 C3 -51.8(10) . . . . ?
C5 N1 C7 C4 67.0(11) . . . . ?
C6 N1 C5 C2 67.3(10) . . . . ?
C6 N1 C7 C4 -53.9(11) . . . . ?
C7 N1 C5 C2 -52.7(11) . . . . ?
C7 N1 C6 C3 69.3(10) . . . . ?
C8 C9 C12 N2 -16.5(13) . . . . ?
C8 C10 C13 N2 -15.9(11) . . . . ?
C8 C11 C14 N2 -16.9(13) . . . . ?
C9 C8 C10 O2 -53.3(11) . . . . ?
C9 C8 C10 C13 67.6(11) . . . . ?
C9 C8 C11 C14 -49.7(12) . . . . ?
C10 C8 C9 C12 -48.4(12) . . . . ?
C10 C8 C11 C14 70.3(12) . . . . ?
C11 C8 C9 C12 69.7(12) . . . . ?
C11 C8 C10 O2 -171.5(9) . . . . ?
C11 C8 C10 C13 -50.6(11) . . . . ?
C12 N2 C13 C10 -50.1(12) . . . . ?
C12 N2 C14 C11 72.0(11) . . . . ?
C13 N2 C12 C9 69.3(12) . . . . ?
C13 N2 C14 C11 -51.0(11) . . . . ?
C14 N2 C12 C9 -52.9(12) . . . . ?
C14 N2 C13 C10 71.6(11) . . . . ?
C15 C16 C19 N3 -9.2(12) . . . . ?
C15 C17 C20 N3 -7.3(12) . . . . ?
C15 C18 C21 N3 -9.7(12) . . . . ?
C16 C15 C17 O3 -54.6(11) . . . . ?
C16 C15 C17 C20 63.3(11) . . . . ?
C16 C15 C18 C21 -52.4(11) . . . . ?
C17 C15 C16 C19 -53.7(11) . . . . ?
C17 C15 C18 C21 65.2(11) . . . . ?
C18 C15 C16 C19 63.6(10) . . . . ?
C18 C15 C17 O3 -172.7(8) . . . . ?
C18 C15 C17 C20 -54.8(11) . . . . ?
C19 N3 C20 C17 -57.5(10) . . . . ?
C19 N3 C21 C18 66.9(11) . . . . ?
C20 N3 C19 C16 67.3(10) . . . . ?
C20 N3 C21 C18 -54.9(11) . . . . ?
C21 N3 C19 C16 -55.4(11) . . . . ?
C21 N3 C20 C17 65.3(11) . . . . ?
C22 C23 C26 N4 -10.8(15) . . . . ?
C22 C24 C27 N4 -10.5(13) . . . . ?
C22 C25 C28 N4 -9.3(14) . . . . ?
C23 C22 C24 O4 -57.6(13) . . . . ?
C23 C22 C24 C27 64.7(12) . . . . ?
C23 C22 C25 C28 -53.2(14) . . . . ?
C24 C22 C23 C26 -52.3(13) . . . . ?
C24 C22 C25 C28 65.4(13) . . . . ?
C25 C22 C23 C26 64.9(13) . . . . ?
C25 C22 C24 O4 -175.6(10) . . . . ?
C25 C22 C24 C27 -53.3(12) . . . . ?
C26 N4 C27 C24 -53.1(12) . . . . ?
C26 N4 C28 C25 64.8(12) . . . . ?
C27 N4 C26 C23 65.9(13) . . . . ?
C27 N4 C28 C25 -55.7(12) . . . . ?
C28 N4 C26 C23 -53.3(13) . . . . ?
C28 N4 C27 C24 67.7(11) . . . . ?
C29 C30 C33 N5 -12.2(12) . . . . ?
C29 C31 C34 N5 -10.5(14) . . . . ?
C29 C32 C35 N5 -11.5(14) . . . . ?
C30 C29 C31 O5 -50.7(13) . . . . ?
C30 C29 C31 C34 65.9(13) . . . . ?
C30 C29 C32 C35 -52.4(12) . . . . ?
C31 C29 C30 C33 -52.5(12) . . . . ?
C31 C29 C32 C35 66.5(13) . . . . ?
C32 C29 C30 C33 66.0(11) . . . . ?
C32 C29 C31 O5 -169.6(10) . . . . ?
C32 C29 C31 C34 -52.9(13) . . . . ?
C33 N5 C34 C31 -54.8(12) . . . . ?
C33 N5 C35 C32 67.2(12) . . . . ?
C34 N5 C33 C30 68.6(10) . . . . ?
C34 N5 C35 C32 -53.4(12) . . . . ?
C35 N5 C33 C30 -52.7(12) . . . . ?
C35 N5 C34 C31 66.8(11) . . . . ?
C36 C37 C40 N6 -23(2) . . . . ?
C36 C38 C41 N6 -20.2(16) . . . . ?
C36 C39 C42 N6 -19.4(18) . . . . ?
C37 C36 C38 O6 -54.9(17) . . . . ?
C37 C36 C38 C41 68.4(14) . . . . ?
C37 C36 C39 C42 -47.4(19) . . . . ?
C38 C36 C37 C40 -43.0(18) . . . . ?
C38 C36 C39 C42 69.6(18) . . . . ?
C39 C36 C37 C40 73.7(18) . . . . ?
C39 C36 C38 O6 -168.8(13) . . . . ?
C39 C36 C38 C41 -45.5(17) . . . . ?
C40 N6 C41 C38 -48.5(18) . . . . ?
C40 N6 C42 C39 73.1(16) . . . . ?
C41 N6 C40 C37 73.3(19) . . . . ?
C41 N6 C42 C39 -48.1(16) . . . . ?
C42 N6 C40 C37 -48.4(19) . . . . ?
C42 N6 C41 C38 72.5(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.840(13)
2 0.160(13)

