# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_fin
_database_code_depnum_ccdc_archive 'CCDC 2193117'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C32 H30 B2 Cl12 Co3 N12 O12, 2(C H2 Cl2), C H Cl N O'
_chemical_formula_sum            'C35 H35 B2 Cl17 Co3 N13 O13'
_chemical_formula_weight         1646.82
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.7689(5)
_cell_length_b                   15.6801(6)
_cell_length_c                   16.1960(6)
_cell_angle_alpha                91.230(2)
_cell_angle_beta                 112.283(2)
_cell_angle_gamma                113.717(2)
_cell_volume                     3109.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4146
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.20
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.273
_shelx_estimated_absorpt_T_min   0.155
_exptl_absorpt_coefficient_mu    13.489
_exptl_absorpt_correction_T_max  0.2581
_exptl_absorpt_correction_T_min  0.0956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1695 before and 0.0891 after correction.
The Ratio of minimum to maximum transmission is 0.3704.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1733
_diffrn_reflns_av_unetI/netI     0.1648
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50413
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.757
_diffrn_reflns_theta_min         3.013
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7177
_reflns_number_total             11855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         11855
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0865
_refine_ls_restrained_S_all      1.059
_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)+(0.0946P)²+2.3789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2499
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3.a Ternary CH refined with riding coordinates:
 C15(H15), C17(H17), C20(H20), C25(H25), C27(H27), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,
 H21B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B),
 C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C2S(H2SA,H2SB), C1S(H1SA,H1SB)
3.c Idealised tetrahedral OH refined as rotating group:
 O017(H017)
;
_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 0.86104(10) 0.75644(8) 0.49489(9) 0.0277(3) Uani 1 1 d . . . . .
Co2 Co 0.60400(10) 0.60769(9) 0.31892(9) 0.0299(3) Uani 1 1 d . . . . .
Co3 Co 0.34839(10) 0.43467(8) 0.16184(9) 0.0255(3) Uani 1 1 d . . . . .
Cl1 Cl 0.92189(16) 0.65714(14) 0.75102(14) 0.0377(5) Uani 1 1 d . . . . .
Cl2 Cl 0.72241(18) 0.48639(14) 0.57719(16) 0.0424(5) Uani 1 1 d . . . . .
Cl3 Cl 0.9114(2) 1.03483(15) 0.60154(16) 0.0471(6) Uani 1 1 d . . . . .
Cl4 Cl 0.65029(19) 0.89150(16) 0.48356(17) 0.0469(6) Uani 1 1 d . . . . .
Cl5 Cl 1.12196(17) 0.74712(17) 0.43642(16) 0.0471(6) Uani 1 1 d . . . . .
Cl6 Cl 0.88996(17) 0.66799(16) 0.25354(15) 0.0436(5) Uani 1 1 d . . . . .
Cl7 Cl 0.34548(17) 0.32205(15) -0.08739(15) 0.0416(5) Uani 1 1 d . . . . .
Cl8 Cl 0.59240(16) 0.42882(15) 0.07516(16) 0.0411(5) Uani 1 1 d . . . . .
Cl9 Cl 0.10386(15) 0.53795(13) 0.11420(15) 0.0383(5) Uani 1 1 d . . . . .
Cl10 Cl 0.35358(17) 0.71106(14) 0.20539(18) 0.0498(6) Uani 1 1 d . . . . .
Cl11 Cl 0.21800(18) 0.18363(13) 0.26935(15) 0.0395(5) Uani 1 1 d . . . . .
Cl12 Cl 0.41928(16) 0.36497(14) 0.43192(14) 0.0372(5) Uani 1 1 d . . . . .
O1 O 1.0028(4) 0.8302(4) 0.6868(4) 0.0335(13) Uani 1 1 d . . . . .
O2 O 0.7051(4) 0.5613(4) 0.4120(4) 0.0324(13) Uani 1 1 d . . . . .
O3 O 1.0403(4) 0.9417(4) 0.5867(4) 0.0326(13) Uani 1 1 d . . . . .
O4 O 0.6317(4) 0.7094(4) 0.4190(4) 0.0352(13) Uani 1 1 d . . . . .
O5 O 1.0898(4) 0.8092(4) 0.5908(4) 0.0369(14) Uani 1 1 d . . . . .
O6 O 0.7363(4) 0.7044(4) 0.2999(4) 0.0331(13) Uani 1 1 d . . . . .
O7 O 0.1925(4) 0.3382(3) -0.0215(3) 0.0264(11) Uani 1 1 d . . . . .
O8 O 0.5777(4) 0.4871(4) 0.2396(4) 0.0331(13) Uani 1 1 d . . . . .
O9 O 0.1149(4) 0.3586(3) 0.0826(4) 0.0278(12) Uani 1 1 d . . . . .
O10 O 0.5015(4) 0.6329(4) 0.2075(4) 0.0305(12) Uani 1 1 d . . . . .
O11 O 0.1875(4) 0.2397(3) 0.0948(4) 0.0314(13) Uani 1 1 d . . . . .
O12 O 0.4738(4) 0.5298(4) 0.3492(4) 0.0334(13) Uani 1 1 d . . . . .
N1 N 0.9108(5) 0.7560(4) 0.6218(4) 0.0296(15) Uani 1 1 d . . . . .
N2 N 0.7800(5) 0.6229(4) 0.4878(4) 0.0273(14) Uani 1 1 d . . . . .
N3 N 0.9291(5) 0.8912(5) 0.5342(5) 0.0326(15) Uani 1 1 d . . . . .
N4 N 0.7319(5) 0.7746(5) 0.4666(4) 0.0298(14) Uani 1 1 d . . . . .
N5 N 0.9996(5) 0.7658(5) 0.5111(5) 0.0338(16) Uani 1 1 d . . . . .
N6 N 0.8299(5) 0.7275(4) 0.3671(4) 0.0290(14) Uani 1 1 d . . . . .
N7 N 0.3019(5) 0.3878(4) 0.0375(4) 0.0248(13) Uani 1 1 d . . . . .
N8 N 0.4855(5) 0.4469(4) 0.1679(5) 0.0304(15) Uani 1 1 d . . . . .
N9 N 0.2127(5) 0.4370(4) 0.1301(4) 0.0232(13) Uani 1 1 d . . . . .
N10 N 0.3989(5) 0.5709(4) 0.1764(4) 0.0266(14) Uani 1 1 d . . . . .
N11 N 0.2755(5) 0.3047(4) 0.1681(4) 0.0270(14) Uani 1 1 d . . . . .
N12 N 0.4021(5) 0.4502(4) 0.2909(5) 0.0290(14) Uani 1 1 d . . . . .
C1 C 0.8746(6) 0.6745(6) 0.6444(6) 0.0312(18) Uani 1 1 d . . . . .
C2 C 0.7925(7) 0.5978(5) 0.5659(6) 0.0332(18) Uani 1 1 d . . . . .
C3 C 0.8664(6) 0.9257(5) 0.5414(5) 0.0291(17) Uani 1 1 d . . . . .
C4 C 0.7516(7) 0.8604(6) 0.4971(6) 0.0337(18) Uani 1 1 d . . . . .
C5 C 1.0062(6) 0.7413(6) 0.4381(6) 0.0333(19) Uani 1 1 d . . . . .
C6 C 0.9054(6) 0.7125(6) 0.3561(5) 0.0309(17) Uani 1 1 d . . . . .
C7 C 0.3727(6) 0.3770(5) 0.0156(6) 0.0308(18) Uani 1 1 d . . . . .
C8 C 0.4811(6) 0.4186(5) 0.0886(6) 0.0334(19) Uani 1 1 d . . . . .
C9 C 0.2153(6) 0.5196(5) 0.1405(5) 0.0281(17) Uani 1 1 d . . . . .
C10 C 0.3259(6) 0.5971(6) 0.1741(6) 0.0339(19) Uani 1 1 d . . . . .
C11 C 0.2917(6) 0.2884(5) 0.2490(5) 0.0285(17) Uani 1 1 d . . . . .
C12 C 0.3726(6) 0.3708(5) 0.3201(6) 0.0281(17) Uani 1 1 d . . . . .
C13 C 1.2002(7) 0.9459(6) 0.7266(6) 0.0329(18) Uani 1 1 d . . . . .
C14 C 1.1937(7) 1.0055(6) 0.8003(6) 0.039(2) Uani 1 1 d . . . . .
H14A H 1.1593 1.0463 0.7717 0.047 Uiso 1 1 calc R . . . .
H14B H 1.1481 0.9624 0.8276 0.047 Uiso 1 1 calc R . . . .
C15 C 1.3093(7) 1.0682(6) 0.8755(6) 0.043(2) Uani 1 1 d . . . . .
H15 H 1.3049 1.1076 0.9219 0.052 Uiso 1 1 calc R . . . .
C16 C 1.3816(8) 1.1338(7) 0.8325(7) 0.056(3) Uani 1 1 d . . . . .
H16A H 1.3492 1.1753 0.8019 0.067 Uiso 1 1 calc R . . . .
H16B H 1.4553 1.1750 0.8808 0.067 Uiso 1 1 calc R . . . .
C17 C 1.3904(7) 1.0741(7) 0.7637(7) 0.047(2) Uani 1 1 d . . . . .
H17 H 1.4371 1.1169 0.7361 0.056 Uiso 1 1 calc R . . . .
C18 C 1.2748(7) 1.0129(6) 0.6885(6) 0.042(2) Uani 1 1 d . . . . .
H18A H 1.2432 1.0551 0.6586 0.051 Uiso 1 1 calc R . . . .
H18B H 1.2794 0.9752 0.6417 0.051 Uiso 1 1 calc R . . . .
C19 C 1.2541(7) 0.8831(6) 0.7744(6) 0.038(2) Uani 1 1 d . . . . .
H19A H 1.2074 0.8383 0.7999 0.045 Uiso 1 1 calc R . . . .
H19B H 1.2608 0.8453 0.7292 0.045 Uiso 1 1 calc R . . . .
C20 C 1.3676(7) 0.9450(7) 0.8511(6) 0.043(2) Uani 1 1 d . . . . .
H20 H 1.4000 0.9028 0.8815 0.052 Uiso 1 1 calc R . . . .
C21 C 1.3602(7) 1.0037(7) 0.9210(6) 0.047(2) Uani 1 1 d . . . . .
H21A H 1.4341 1.0431 0.9699 0.056 Uiso 1 1 calc R . . . .
H21B H 1.3150 0.9612 0.9490 0.056 Uiso 1 1 calc R . . . .
C22 C 1.4403(7) 1.0098(7) 0.8090(7) 0.050(3) Uani 1 1 d . . . . .
H22A H 1.5149 1.0487 0.8570 0.060 Uiso 1 1 calc R . . . .
H22B H 1.4451 0.9708 0.7634 0.060 Uiso 1 1 calc R . . . .
C23 C 0.0094(6) 0.2071(5) -0.0398(5) 0.0281(17) Uani 1 1 d . . . . .
C24 C -0.0562(6) 0.2527(5) -0.1055(5) 0.0300(17) Uani 1 1 d . . . . .
H24A H -0.0663 0.2975 -0.0700 0.036 Uiso 1 1 calc R . . . .
H24B H -0.0147 0.2892 -0.1390 0.036 Uiso 1 1 calc R . . . .
C25 C -0.1680(7) 0.1767(6) -0.1739(6) 0.042(2) Uani 1 1 d . . . . .
H25 H -0.2096 0.2073 -0.2157 0.050 Uiso 1 1 calc R . . . .
C26 C -0.2322(7) 0.1194(6) -0.1207(7) 0.050(3) Uani 1 1 d . . . . .
H26A H -0.2443 0.1625 -0.0851 0.060 Uiso 1 1 calc R . . . .
H26B H -0.3044 0.0697 -0.1643 0.060 Uiso 1 1 calc R . . . .
C27 C -0.1698(7) 0.0737(6) -0.0573(7) 0.043(2) Uani 1 1 d . . . . .
H27 H -0.2119 0.0377 -0.0233 0.051 Uiso 1 1 calc R . . . .
C28 C -0.0574(7) 0.1490(6) 0.0108(7) 0.042(2) Uani 1 1 d . . . . .
H28A H -0.0174 0.1176 0.0515 0.050 Uiso 1 1 calc R . . . .
H28B H -0.0665 0.1924 0.0489 0.050 Uiso 1 1 calc R . . . .
C29 C 0.0228(6) 0.1363(5) -0.0985(6) 0.0299(17) Uani 1 1 d . . . . .
H29A H 0.0639 0.1717 -0.1328 0.036 Uiso 1 1 calc R . . . .
H29B H 0.0651 0.1064 -0.0579 0.036 Uiso 1 1 calc R . . . .
C30 C -0.0889(7) 0.0589(5) -0.1655(6) 0.0348(19) Uani 1 1 d . . . . .
H30 H -0.0791 0.0140 -0.2023 0.042 Uiso 1 1 calc R . . . .
C31 C -0.1541(7) 0.0041(6) -0.1134(6) 0.038(2) Uani 1 1 d . . . . .
H31A H -0.1145 -0.0273 -0.0722 0.045 Uiso 1 1 calc R . . . .
H31B H -0.2261 -0.0457 -0.1571 0.045 Uiso 1 1 calc R . . . .
C32 C -0.1518(7) 0.1075(6) -0.2289(6) 0.037(2) Uani 1 1 d . . . . .
H32A H -0.1107 0.1427 -0.2632 0.044 Uiso 1 1 calc R . . . .
H32B H -0.2238 0.0585 -0.2735 0.044 Uiso 1 1 calc R . . . .
B1 B 1.0826(8) 0.8825(7) 0.6486(7) 0.034(2) Uani 1 1 d . . . . .
B2 B 0.1254(7) 0.2857(6) 0.0294(6) 0.0256(18) Uani 1 1 d . . . . .
Cl2S Cl 0.84010(19) 0.48315(18) 0.08557(18) 0.0528(6) Uani 1 1 d . . . . .
Cl0H Cl 0.9549(3) 0.4089(3) 0.3763(2) 0.0866(12) Uani 1 1 d . . . . .
Cl3S Cl 0.4398(3) 0.1942(2) 0.1338(3) 0.0920(11) Uani 1 1 d . . . . .
Cl1S Cl 0.7092(3) 0.2763(2) 0.0425(3) 0.0957(12) Uani 1 1 d . . . . .
Cl4S Cl 0.5399(5) 0.2554(5) 0.3285(4) 0.163(2) Uani 1 1 d . . . . .
O017 O 0.7941(5) 0.4668(5) 0.3524(5) 0.0500(18) Uani 1 1 d . . . . .
H017 H 0.7412 0.4760 0.3504 0.075 Uiso 1 1 calc GR . . . .
N01D N 0.8783(6) 0.5055(5) 0.4383(6) 0.049(2) Uani 1 1 d . . . . .
C023 C 0.9534(7) 0.4830(6) 0.4553(6) 0.040(2) Uani 1 1 d . . . . .
C2S C 0.5646(12) 0.2539(9) 0.2329(8) 0.080(4) Uani 1 1 d . . . . .
H2SA H 0.6111 0.2212 0.2387 0.096 Uiso 1 1 calc R . . . .
H2SB H 0.6042 0.3200 0.2274 0.096 Uiso 1 1 calc R . . . .
C1S C 0.8268(13) 0.3676(11) 0.1124(12) 0.109(5) Uani 1 1 d . U . . .
H1SA H 0.8879 0.3577 0.1099 0.130 Uiso 1 1 calc R . . . .
H1SB H 0.8334 0.3683 0.1756 0.130 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.904(7) . ?
Co1 N2 1.923(6) . ?
Co1 N3 1.904(7) . ?
Co1 N4 1.926(6) . ?
Co1 N5 1.905(6) . ?
Co1 N6 1.941(7) . ?
Co2 O2 2.060(5) . ?
Co2 O4 2.049(6) . ?
Co2 O6 2.074(6) . ?
Co2 O8 2.075(5) . ?
Co2 O10 2.036(5) . ?
Co2 O12 2.069(6) . ?
Co3 N7 1.884(6) . ?
Co3 N8 1.919(6) . ?
Co3 N9 1.887(6) . ?
Co3 N10 1.933(6) . ?
Co3 N11 1.910(6) . ?
Co3 N12 1.903(7) . ?
Cl1 C1 1.673(9) . ?
Cl2 C2 1.691(8) . ?
Cl3 C3 1.686(7) . ?
Cl4 C4 1.694(8) . ?
Cl5 C5 1.686(8) . ?
Cl6 C6 1.683(8) . ?
Cl7 C7 1.685(8) . ?
Cl8 C8 1.685(8) . ?
Cl9 C9 1.681(7) . ?
Cl10 C10 1.683(8) . ?
Cl11 C11 1.688(8) . ?
Cl12 C12 1.696(8) . ?
O1 N1 1.378(8) . ?
O1 B1 1.497(11) . ?
O2 N2 1.312(8) . ?
O3 N3 1.383(8) . ?
O3 B1 1.513(12) . ?
O4 N4 1.309(8) . ?
O5 N5 1.354(8) . ?
O5 B1 1.528(10) . ?
O6 N6 1.291(8) . ?
O7 N7 1.384(7) . ?
O7 B2 1.526(10) . ?
O8 N8 1.296(8) . ?
O9 N9 1.370(7) . ?
O9 B2 1.507(9) . ?
O10 N10 1.308(7) . ?
O11 N11 1.359(7) . ?
O11 B2 1.521(10) . ?
O12 N12 1.304(8) . ?
N1 C1 1.294(10) . ?
N2 C2 1.301(10) . ?
N3 C3 1.283(10) . ?
N4 C4 1.298(10) . ?
N5 C5 1.285(11) . ?
N6 C6 1.299(10) . ?
N7 C7 1.291(10) . ?
N8 C8 1.317(11) . ?
N9 C9 1.287(9) . ?
N10 C10 1.289(9) . ?
N11 C11 1.291(10) . ?
N12 C12 1.307(10) . ?
C1 C2 1.458(11) . ?
C3 C4 1.445(11) . ?
C5 C6 1.456(10) . ?
C7 C8 1.441(11) . ?
C9 C10 1.463(10) . ?
C11 C12 1.440(10) . ?
C13 C14 1.555(11) . ?
C13 C18 1.520(12) . ?
C13 C19 1.548(11) . ?
C13 B1 1.579(12) . ?
C14 C15 1.544(11) . ?
C15 C16 1.547(13) . ?
C15 C21 1.535(13) . ?
C16 C17 1.517(14) . ?
C17 C18 1.542(11) . ?
C17 C22 1.522(14) . ?
C19 C20 1.535(11) . ?
C20 C21 1.506(13) . ?
C20 C22 1.535(13) . ?
C23 C24 1.546(10) . ?
C23 C28 1.547(12) . ?
C23 C29 1.566(10) . ?
C23 B2 1.580(10) . ?
C24 C25 1.531(10) . ?
C25 C26 1.555(14) . ?
C25 C32 1.537(11) . ?
C26 C27 1.504(14) . ?
C27 C28 1.532(11) . ?
C27 C31 1.546(12) . ?
C29 C30 1.532(10) . ?
C30 C31 1.536(12) . ?
C30 C32 1.542(11) . ?
Cl2S C1S 1.822(15) . ?
Cl0H C023 1.723(8) . ?
Cl3S C2S 1.776(13) . ?
Cl1S C1S 1.670(16) . ?
Cl4S C2S 1.722(14) . ?
O017 N01D 1.376(9) . ?
N01D C023 1.233(11) . ?
C023 C023 1.464(17) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 81.0(3) . . ?
N1 Co1 N3 84.4(3) . . ?
N1 Co1 N4 103.1(3) . . ?
N1 Co1 N5 84.8(3) . . ?
N1 Co1 N6 161.3(3) . . ?
N2 Co1 N4 90.6(3) . . ?
N2 Co1 N6 88.8(3) . . ?
N3 Co1 N2 161.3(3) . . ?
N3 Co1 N4 81.4(3) . . ?
N3 Co1 N5 88.0(3) . . ?
N3 Co1 N6 108.4(3) . . ?
N4 Co1 N6 92.6(3) . . ?
N5 Co1 N2 102.2(3) . . ?
N5 Co1 N4 166.0(3) . . ?
N5 Co1 N6 82.1(3) . . ?
O2 Co2 O6 89.8(2) . . ?
O2 Co2 O8 78.3(2) . . ?
O2 Co2 O12 92.8(2) . . ?
O4 Co2 O2 91.7(2) . . ?
O4 Co2 O6 89.7(2) . . ?
O4 Co2 O8 167.4(2) . . ?
O4 Co2 O12 81.5(2) . . ?
O6 Co2 O8 97.6(2) . . ?
O10 Co2 O2 168.0(2) . . ?
O10 Co2 O4 100.3(2) . . ?
O10 Co2 O6 89.6(2) . . ?
O10 Co2 O8 89.9(2) . . ?
O10 Co2 O12 89.7(2) . . ?
O12 Co2 O6 170.9(2) . . ?
O12 Co2 O8 91.4(2) . . ?
N7 Co3 N8 82.0(3) . . ?
N7 Co3 N9 87.9(3) . . ?
N7 Co3 N10 106.2(3) . . ?
N7 Co3 N11 85.7(3) . . ?
N7 Co3 N12 163.5(3) . . ?
N8 Co3 N10 91.1(3) . . ?
N9 Co3 N8 165.5(3) . . ?
N9 Co3 N10 81.8(2) . . ?
N9 Co3 N11 86.0(3) . . ?
N9 Co3 N12 101.7(3) . . ?
N11 Co3 N8 103.4(3) . . ?
N11 Co3 N10 162.5(3) . . ?
N12 Co3 N8 90.7(3) . . ?
N12 Co3 N10 88.6(3) . . ?
N12 Co3 N11 81.6(3) . . ?
N1 O1 B1 111.3(6) . . ?
N2 O2 Co2 116.4(4) . . ?
N3 O3 B1 110.5(6) . . ?
N4 O4 Co2 118.4(5) . . ?
N5 O5 B1 112.6(6) . . ?
N6 O6 Co2 114.5(5) . . ?
N7 O7 B2 110.9(5) . . ?
N8 O8 Co2 116.1(4) . . ?
N9 O9 B2 112.4(5) . . ?
N10 O10 Co2 114.5(5) . . ?
N11 O11 B2 112.0(5) . . ?
N12 O12 Co2 114.3(5) . . ?
O1 N1 Co1 122.5(5) . . ?
C1 N1 Co1 116.9(5) . . ?
C1 N1 O1 117.9(7) . . ?
O2 N2 Co1 124.4(5) . . ?
C2 N2 Co1 115.1(5) . . ?
C2 N2 O2 119.8(7) . . ?
O3 N3 Co1 121.6(5) . . ?
C3 N3 Co1 114.7(5) . . ?
C3 N3 O3 118.2(6) . . ?
O4 N4 Co1 125.2(5) . . ?
C4 N4 Co1 114.0(5) . . ?
C4 N4 O4 120.8(7) . . ?
O5 N5 Co1 122.5(5) . . ?
C5 N5 Co1 115.6(6) . . ?
C5 N5 O5 121.2(7) . . ?
O6 N6 Co1 124.8(5) . . ?
O6 N6 C6 121.2(7) . . ?
C6 N6 Co1 112.3(5) . . ?
O7 N7 Co3 121.9(5) . . ?
C7 N7 Co3 116.2(5) . . ?
C7 N7 O7 118.4(6) . . ?
O8 N8 Co3 124.9(5) . . ?
O8 N8 C8 121.0(7) . . ?
C8 N8 Co3 113.7(5) . . ?
O9 N9 Co3 122.7(4) . . ?
C9 N9 Co3 116.3(5) . . ?
C9 N9 O9 119.8(6) . . ?
O10 N10 Co3 124.4(5) . . ?
C10 N10 Co3 113.1(5) . . ?
C10 N10 O10 120.6(6) . . ?
O11 N11 Co3 121.7(5) . . ?
C11 N11 Co3 115.6(5) . . ?
C11 N11 O11 119.6(6) . . ?
O12 N12 Co3 125.2(5) . . ?
O12 N12 C12 119.6(7) . . ?
C12 N12 Co3 114.6(5) . . ?
N1 C1 Cl1 124.0(6) . . ?
N1 C1 C2 112.5(7) . . ?
C2 C1 Cl1 123.4(6) . . ?
N2 C2 Cl2 123.9(6) . . ?
N2 C2 C1 113.9(7) . . ?
C1 C2 Cl2 122.2(7) . . ?
N3 C3 Cl3 124.2(6) . . ?
N3 C3 C4 113.9(7) . . ?
C4 C3 Cl3 121.8(6) . . ?
N4 C4 Cl4 122.1(7) . . ?
N4 C4 C3 114.0(7) . . ?
C3 C4 Cl4 123.9(6) . . ?
N5 C5 Cl5 123.4(6) . . ?
N5 C5 C6 113.5(7) . . ?
C6 C5 Cl5 123.0(6) . . ?
N6 C6 Cl6 122.5(6) . . ?
N6 C6 C5 115.1(7) . . ?
C5 C6 Cl6 122.4(6) . . ?
N7 C7 Cl7 124.9(6) . . ?
N7 C7 C8 113.3(7) . . ?
C8 C7 Cl7 121.8(6) . . ?
N8 C8 Cl8 122.6(6) . . ?
N8 C8 C7 114.0(7) . . ?
C7 C8 Cl8 123.4(7) . . ?
N9 C9 Cl9 124.1(6) . . ?
N9 C9 C10 112.7(6) . . ?
C10 C9 Cl9 123.1(6) . . ?
N10 C10 Cl10 123.3(6) . . ?
N10 C10 C9 114.5(7) . . ?
C9 C10 Cl10 122.1(6) . . ?
N11 C11 Cl11 123.3(6) . . ?
N11 C11 C12 113.3(7) . . ?
C12 C11 Cl11 123.2(6) . . ?
N12 C12 Cl12 123.5(6) . . ?
N12 C12 C11 114.0(7) . . ?
C11 C12 Cl12 122.4(6) . . ?
C14 C13 B1 110.6(7) . . ?
C18 C13 C14 109.0(7) . . ?
C18 C13 C19 107.4(7) . . ?
C18 C13 B1 111.1(7) . . ?
C19 C13 C14 107.7(7) . . ?
C19 C13 B1 110.8(7) . . ?
C15 C14 C13 110.2(7) . . ?
C14 C15 C16 109.6(8) . . ?
C21 C15 C14 109.0(7) . . ?
C21 C15 C16 108.7(8) . . ?
C17 C16 C15 109.8(8) . . ?
C16 C17 C18 108.2(8) . . ?
C16 C17 C22 110.8(9) . . ?
C22 C17 C18 109.6(8) . . ?
C13 C18 C17 111.7(7) . . ?
C20 C19 C13 110.6(7) . . ?
C21 C20 C19 110.9(8) . . ?
C21 C20 C22 110.4(8) . . ?
C22 C20 C19 108.5(8) . . ?
C20 C21 C15 109.8(8) . . ?
C17 C22 C20 108.4(8) . . ?
C24 C23 C28 108.8(7) . . ?
C24 C23 C29 107.8(6) . . ?
C24 C23 B2 110.9(6) . . ?
C28 C23 C29 108.0(6) . . ?
C28 C23 B2 111.4(7) . . ?
C29 C23 B2 109.9(6) . . ?
C25 C24 C23 111.2(6) . . ?
C24 C25 C26 109.0(7) . . ?
C24 C25 C32 109.1(7) . . ?
C32 C25 C26 108.2(7) . . ?
C27 C26 C25 110.4(7) . . ?
C26 C27 C28 110.7(7) . . ?
C26 C27 C31 109.4(8) . . ?
C28 C27 C31 108.8(7) . . ?
C27 C28 C23 110.6(7) . . ?
C30 C29 C23 110.7(6) . . ?
C29 C30 C31 110.1(7) . . ?
C29 C30 C32 108.3(6) . . ?
C31 C30 C32 108.8(7) . . ?
C30 C31 C27 109.7(7) . . ?
C25 C32 C30 110.8(7) . . ?
O1 B1 O3 109.1(7) . . ?
O1 B1 O5 108.2(7) . . ?
O1 B1 C13 111.6(7) . . ?
O3 B1 O5 108.0(7) . . ?
O3 B1 C13 111.4(7) . . ?
O5 B1 C13 108.4(7) . . ?
O7 B2 C23 110.6(7) . . ?
O9 B2 O7 107.6(6) . . ?
O9 B2 O11 109.6(6) . . ?
O9 B2 C23 110.9(6) . . ?
O11 B2 O7 108.0(6) . . ?
O11 B2 C23 110.0(6) . . ?
C023 N01D O017 116.0(7) . . ?
N01D C023 Cl0H 122.4(7) . . ?
N01D C023 C023 121.8(9) . 2_766 ?
C023 C023 Cl0H 115.8(8) 2_766 . ?
Cl4S C2S Cl3S 110.4(9) . . ?
Cl1S C1S Cl2S 114.0(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 283.0 56.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_hex
_database_code_depnum_ccdc_archive 'CCDC 2193118'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_vrf_PLAT341_hex                 
;
PROBLEM: 
RESPONSE: The best availiable single crystal was of poor quality.
;

_audit_creation_date             2015-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'0.67(C26 H30 B2 Cl6 Co1 N6 O6), 0.67(B1 C4 Cl3 Co0.5 N3 O3), 0.67(C9 H9), 4(H)'
_chemical_formula_sum            'C26 H30 B2 Cl6 Co N6 O6'
_chemical_formula_weight         815.81
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   11.6072(19)
_cell_length_b                   11.6072(19)
_cell_length_c                   23.465(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2737.8(11)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3080
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1245
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22958
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.792
_diffrn_reflns_theta_min         0.868
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1869
_reflns_number_total             3417
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.673
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 
;
 Flack x determined using 617 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.17(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2092
_refine_ls_R_factor_gt           0.1336
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0080P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2713
_refine_special_details          
;
?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Others
 Fixed Sof: Co2(0.08333) Cl2(0.5) O2(0.5) N2(0.5) C1B(0.5) C2B(0.16667)
 B2(0.16667) H3B(0.5) H(0.5) HA(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5)
3.a Riding coordinates:
 C3B(H3B,H,HA)
3.b Ternary CH refined with riding coordinates:
 C4A(H4A)
3.c Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C5A(H5AA,H5AB), C4B(H4BA,H4BB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.3333 -0.3333 -0.7500 0.0462(12) Uani 1 6 d S T P . .
Cl1 Cl 0.3266(5) 0.0162(4) -0.67996(19) 0.0665(14) Uani 1 1 d . . . . .
O1 O 0.3295(10) -0.2128(10) -0.6403(3) 0.045(2) Uani 1 1 d . . . . .
N1 N 0.3295(12) -0.2018(12) -0.6972(4) 0.042(3) Uani 1 1 d . . . . .
C1A C 0.3266(13) -0.1035(12) -0.7177(5) 0.037(3) Uani 1 1 d . . . . .
C2A C 0.3333 -0.3333 -0.5512(7) 0.033(4) Uani 1 3 d S T P . .
C3A C 0.4575(13) -0.2073(13) -0.5289(5) 0.041(3) Uani 1 1 d . . . . .
H3AA H 0.4564 -0.1271 -0.5425 0.049 Uiso 1 1 calc R . . . .
H3AB H 0.5388 -0.2042 -0.5437 0.049 Uiso 1 1 calc R . . . .
C4A C 0.4587(15) -0.2089(15) -0.4617(6) 0.048(3) Uani 1 1 d . . . . .
H4A H 0.5396 -0.1279 -0.4470 0.058 Uiso 1 1 calc R . . . .
C5A C 0.459(2) -0.332(2) -0.4422(6) 0.070(5) Uani 1 1 d . . . . .
H5AA H 0.4655 -0.3321 -0.4002 0.083 Uiso 1 1 calc R . . . .
H5AB H 0.5382 -0.3326 -0.4581 0.083 Uiso 1 1 calc R . . . .
B1 B 0.3333 -0.3333 -0.6165(8) 0.025(4) Uani 1 3 d S T P . .
Co2 Co 1.0000 0.0000 -0.7500 0.043(3) Uani 0.5 6 d S T P A 1
Cl2 Cl 0.6548(5) 0.0151(7) -0.6800(3) 0.0433(17) Uani 0.5 1 d . . . A 1
O2 O 0.8812(16) 0.0050(18) -0.6394(6) 0.030(3) Uani 0.5 1 d . . . A 1
N2 N 0.8728(16) 0.002(2) -0.6969(6) 0.024(3) Uani 0.5 1 d . . . A 1
C1B C 0.761(2) 0.003(2) -0.7187(9) 0.031(4) Uani 0.5 1 d . . . A 1
C2B C 1.0000 0.0000 -0.5503(13) 0.020(7) Uani 0.5 3 d S T P A 1
B2 B 1.0000 0.0000 -0.6191(19) 0.026(9) Uani 0.5 3 d S T P A 1
C3B C 1.0018(16) 0.1256(14) -0.5329(6) 0.044(3) Uani 1 1 d . . . B 2
H3B H 1.0194 0.2137 -0.5448 0.053 Uiso 0.5 1 d R . . B 2
H H 0.9223 0.1243 -0.5468 0.053 Uiso 0.5 1 d R . . B 1
HA H 1.0790 0.2041 -0.5476 0.053 Uiso 0.5 1 d R . . B 1
C4B C 0.8756(19) 0.002(2) -0.5577(10) 0.032(4) Uani 0.5 1 d . . . B 2
H4BA H 0.8797 0.0026 -0.5998 0.038 Uiso 0.5 1 calc R . . B 2
H4BB H 0.7943 0.0038 -0.5461 0.038 Uiso 0.5 1 calc R . . B 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 N1 1.983(11) 4_553 ?
Co1 N1 1.983(11) 3_655 ?
Co1 N1 1.983(11) 2_545 ?
Co1 N1 1.983(11) . ?
Co1 N1 1.983(11) 6_653 ?
Co1 N1 1.983(11) 5_543 ?
Cl1 C1A 1.647(13) . ?
O1 N1 1.342(11) . ?
O1 B1 1.528(12) . ?
N1 C1A 1.254(16) . ?
C1A C1A 1.52(2) 4_553 ?
C2A C3A 1.543(14) 2_545 ?
C2A C3A 1.543(14) 3_655 ?
C2A C3A 1.543(14) . ?
C2A B1 1.53(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.578(19) . ?
C4A H4A 1.0000 . ?
C4A C5A 1.54(2) 2_545 ?
C4A C5A 1.51(2) . ?
C5A C4A 1.54(2) 3_655 ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
B1 O1 1.528(12) 2_545 ?
B1 O1 1.528(12) 3_655 ?
Co2 N2 1.941(15) 5_643 ?
Co2 N2 1.941(15) 2_645 ?
Co2 N2 1.941(15) 6_763 ?
Co2 N2 1.941(15) . ?
Co2 N2 1.941(15) 3_765 ?
Co2 N2 1.941(15) 4_553 ?
Cl2 C1B 1.59(2) . ?
O2 N2 1.35(2) . ?
O2 B2 1.49(2) . ?
N2 C1B 1.40(3) . ?
C1B C1B 1.47(4) 4_553 ?
C2B B2 1.61(5) . ?
B2 O2 1.49(2) 2_645 ?
B2 O2 1.49(2) 3_765 ?
C3B C3B 1.55(3) 9_764 ?
C3B H3B 0.9777 . ?
C3B C4B 1.57(3) 3_765 ?
C3B C4B 1.56(3) . ?
C4B C3B 1.57(3) 2_645 ?
C4B H4BA 0.9900 . ?
C4B H4BB 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
N1 Co1 N1 77.3(6) 4_553 . ?
N1 Co1 N1 134.0(2) 5_543 3_655 ?
N1 Co1 N1 85.1(4) 5_543 6_653 ?
N1 Co1 N1 85.1(4) 4_553 5_543 ?
N1 Co1 N1 85.1(4) 4_553 6_653 ?
N1 Co1 N1 134.0(2) . 5_543 ?
N1 Co1 N1 85.1(4) . 3_655 ?
N1 Co1 N1 134.0(2) 4_553 2_545 ?
N1 Co1 N1 85.1(4) 2_545 3_655 ?
N1 Co1 N1 85.1(4) . 2_545 ?
N1 Co1 N1 134.0(2) . 6_653 ?
N1 Co1 N1 77.3(6) 5_543 2_545 ?
N1 Co1 N1 77.3(6) 3_655 6_653 ?
N1 Co1 N1 134.0(2) 4_553 3_655 ?
N1 Co1 N1 134.0(2) 2_545 6_653 ?
N1 O1 B1 116.8(11) . . ?
O1 N1 Co1 123.2(9) . . ?
C1A N1 Co1 118.8(8) . . ?
C1A N1 O1 118.0(12) . . ?
N1 C1A Cl1 124.9(10) . . ?
N1 C1A C1A 112.5(7) . 4_553 ?
C1A C1A Cl1 122.5(4) 4_553 . ?
C3A C2A C3A 109.1(8) . 3_655 ?
C3A C2A C3A 109.1(8) 2_545 3_655 ?
C3A C2A C3A 109.1(8) 2_545 . ?
B1 C2A C3A 109.8(7) . . ?
B1 C2A C3A 109.8(7) . 3_655 ?
B1 C2A C3A 109.8(7) . 2_545 ?
C2A C3A H3AA 109.7 . . ?
C2A C3A H3AB 109.7 . . ?
C2A C3A C4A 109.7(11) . . ?
H3AA C3A H3AB 108.2 . . ?
C4A C3A H3AA 109.7 . . ?
C4A C3A H3AB 109.7 . . ?
C3A C4A H4A 110.0 . . ?
C5A C4A C3A 108.5(12) . . ?
C5A C4A C3A 106.4(12) 2_545 . ?
C5A C4A H4A 110.0 . . ?
C5A C4A H4A 110.0 2_545 . ?
C5A C4A C5A 111.8(19) . 2_545 ?
C4A C5A C4A 111.1(17) . 3_655 ?
C4A C5A H5AA 109.4 . . ?
C4A C5A H5AA 109.4 3_655 . ?
C4A C5A H5AB 109.4 . . ?
C4A C5A H5AB 109.4 3_655 . ?
H5AA C5A H5AB 108.0 . . ?
O1 B1 O1 107.5(8) . 2_545 ?
O1 B1 O1 107.5(8) . 3_655 ?
O1 B1 O1 107.5(8) 2_545 3_655 ?
O1 B1 C2A 111.4(7) . . ?
O1 B1 C2A 111.4(8) 2_545 . ?
O1 B1 C2A 111.4(7) 3_655 . ?
N2 Co2 N2 79.9(9) 3_765 6_763 ?
N2 Co2 N2 134.9(3) 3_765 4_553 ?
N2 Co2 N2 134.9(3) 4_553 2_645 ?
N2 Co2 N2 83.2(7) 4_553 6_763 ?
N2 Co2 N2 134.9(3) . 6_763 ?
N2 Co2 N2 83.2(7) 3_765 2_645 ?
N2 Co2 N2 83.2(7) 5_643 6_763 ?
N2 Co2 N2 83.2(7) . 3_765 ?
N2 Co2 N2 83.2(7) . 2_645 ?
N2 Co2 N2 134.9(3) . 5_643 ?
N2 Co2 N2 79.9(9) 5_643 2_645 ?
N2 Co2 N2 134.9(3) 3_765 5_643 ?
N2 Co2 N2 134.9(3) 6_763 2_645 ?
N2 Co2 N2 79.9(9) . 4_553 ?
N2 Co2 N2 83.2(7) 5_643 4_553 ?
N2 O2 B2 112(2) . . ?
O2 N2 Co2 126.5(12) . . ?
O2 N2 C1B 114.8(16) . . ?
C1B N2 Co2 118.6(13) . . ?
N2 C1B Cl2 123.6(16) . . ?
N2 C1B C1B 111.5(11) . 4_553 ?
C1B C1B Cl2 124.8(8) 4_553 . ?
O2 B2 O2 110.3(16) 2_645 3_765 ?
O2 B2 O2 110.3(16) 3_765 . ?
O2 B2 O2 110.3(17) 2_645 . ?
O2 B2 C2B 108.7(17) 2_645 . ?
O2 B2 C2B 108.7(17) 3_765 . ?
O2 B2 C2B 108.7(17) . . ?
C3B C3B H3B 106.9 9_764 . ?
C3B C3B C4B 112.9(15) 9_764 3_765 ?
C3B C3B C4B 110.7(16) 9_764 . ?
C4B C3B H3B 117.4 . . ?
C4B C3B H3B 101.1 3_765 . ?
C4B C3B C4B 107.6(17) . 3_765 ?
C3B C4B C3B 106.5(16) . 2_645 ?
C3B C4B H4BA 110.4 2_645 . ?
C3B C4B H4BA 110.4 . . ?
C3B C4B H4BB 110.4 . . ?
C3B C4B H4BB 110.4 2_645 . ?
H4BA C4B H4BB 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1A Cl1 -178.5(7) . . . . ?
Co1 N1 C1A C1A 0.0(12) . . . 4_553 ?
O1 N1 C1A Cl1 2(2) . . . . ?
O1 N1 C1A C1A -179.8(9) . . . 4_553 ?
N1 O1 B1 O1 -57.8(12) . . . 2_545 ?
N1 O1 B1 O1 57.5(12) . . . 3_655 ?
N1 O1 B1 C2A 179.8(8) . . . . ?
C2A C3A C4A C5A 58.9(17) . . . . ?
C2A C3A C4A C5A -61.5(16) . . . 2_545 ?
C3A C2A C3A C4A -58.5(13) 3_655 . . . ?
C3A C2A C3A C4A 60.7(13) 2_545 . . . ?
C3A C2A B1 O1 179.2(7) 2_545 . . 3_655 ?
C3A C2A B1 O1 59.2(7) 3_655 . . 2_545 ?
C3A C2A B1 O1 179.2(7) . . . 2_545 ?
C3A C2A B1 O1 -60.8(7) 3_655 . . 3_655 ?
C3A C2A B1 O1 -60.8(7) 2_545 . . 2_545 ?
C3A C2A B1 O1 59.2(7) . . . 3_655 ?
C3A C2A B1 O1 59.2(7) 2_545 . . . ?
C3A C2A B1 O1 179.2(7) 3_655 . . . ?
C3A C2A B1 O1 -60.8(7) . . . . ?
C3A C4A C5A C4A -62.4(19) . . . 3_655 ?
C5A C4A C5A C4A 55(2) 2_545 . . 3_655 ?
B1 O1 N1 Co1 0.3(15) . . . . ?
B1 O1 N1 C1A -179.9(11) . . . . ?
B1 C2A C3A C4A -178.9(9) . . . . ?
Co2 N2 C1B Cl2 -175.6(12) . . . . ?
Co2 N2 C1B C1B -0.3(16) . . . 4_553 ?
O2 N2 C1B Cl2 3(3) . . . . ?
O2 N2 C1B C1B 178.6(13) . . . 4_553 ?
N2 O2 B2 O2 -60(3) . . . 2_645 ?
N2 O2 B2 O2 62(2) . . . 3_765 ?
N2 O2 B2 C2B -178.5(13) . . . . ?
B2 O2 N2 Co2 -3(2) . . . . ?
B2 O2 N2 C1B 178.5(15) . . . . ?
C3B C3B C4B C3B -58.4(15) 9_764 . . 2_645 ?
C4B C3B C4B C3B 65(2) 3_765 . . 2_645 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: C6H6'
####################################################################### 
# 
# 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_tricl
_database_code_depnum_ccdc_archive 'CCDC 2193119'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_vrf_PLAT341_tricl               
;
PROBLEM: 
RESPONSE: This is the PXRD refinement.
;


#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            
;
tris(dichloroglyoximate)-bis(adamantylboron)-cobalt(II)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 B2 Cl6 Co N6 O6'
_chemical_formula_structural     ?
_chemical_formula_sum            'C26 H30 B2 Cl6 Co N6 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         815.81
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_space_group_crystal_system      triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_space_group_IT_number           2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '

_cell_length_a                   11.7135(4)
_cell_length_b                   13.5488(5)
_cell_length_c                   13.8401(5)
_cell_angle_alpha                95.5888(17)
_cell_angle_beta                 89.4554(19)
_cell_angle_gamma                50.5758(11)
_cell_volume                     1681.35(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_special_details            
;
;


_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             830
_exptl_absorpt_coefficient_mu    0.815
_exptl_crystal_density_meas_temp ?

_pd_spec_mounting                
; 
deposited on nylon loop 
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'
_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     round
_pd_char_colour                  red # use ICDD colour descriptions
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   ?

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_diffrn_radiation_wavelength     1.07216
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Belok Beamline of KCSR (Moscow)'
_diffrn_radiation_monochromator  'Si(111) double-crystal monochromator'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_detector                 CCD
_diffrn_detector_type            'MarCCD Rayonix SX165'
_pd_meas_scan_method             fixed # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_number_of_points        9694
_pd_meas_2theta_range_min        0.7520193
_pd_meas_2theta_range_max        44.265881
_pd_meas_2theta_range_inc        0.0044897

_computing_data_collection       MosFLM
_computing_cell_refinement       'TOPAS 4.2'
_computing_data_reduction        'TOPAS 4.2'
_computing_structure_solution    'FOX 1.9.7.0'
_computing_structure_refinement  'TOPAS 4.2'
_computing_molecular_graphics    'OLEX2 1.2'
_computing_publication_material  PLATON

#===============================================================================

# 8. REFINEMENT DATA


_pd_proc_ls_special_details      ?

# The next three items are given as text
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  
;
11th order Chebyshev polynomial 
;

_pd_proc_ls_pref_orient_corr     
;
4nd order hkl dependent symmetrized spherical harmonics series (Jarvinen,
1993).

The coefficients used were:

y00    1.00000
y20   -0.11(2)
y21p   0.05(1)
y21m  -0.13(2)
y22p  -0.09(1) 
y22m   0.29(1)
y40   -0.03(2)
y41p  -0.06(2)
y41m  -0.01(2)
y42p   0.06(2)
y42m  -0.01(1)
y43p  -0.02(1)
y43m  -0.02(1)
y44p   0.03(1)
y44m  -0.02(2)
;

_pd_proc_ls_prof_R_factor        0.01436
_pd_proc_ls_prof_wR_factor       0.02007
_pd_proc_ls_prof_wR_expected     0.07556


_refine_special_details          ?
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/Yi
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     186
_refine_ls_number_restraints     149
_refine_ls_number_constraints    ?


# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   1.605
_refine_ls_R_I_factor            0.00601
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement. 


_pd_proc_2theta_range_min        4.000000
_pd_proc_2theta_range_max        43.000000
_pd_proc_2theta_range_inc        0.0044897
_pd_proc_wavelength              0.653817
_pd_block_diffractogram_id       al12

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
N1 N 0.450(5) 0.311(5) 0.079(4) 1 4.2(8)
C2 C 0.352(6) 0.374(7) 0.153(5) 1 4.9(5)
C3 C 0.400(6) 0.304(6) 0.238(5) 1 4.9(5)
N4 N 0.530(5) 0.194(4) 0.225(4) 1 4.2(8)
N5 N 0.626(5) 0.080(5) -0.040(4) 1 4.2(8)
C6 C 0.659(6) -0.030(6) -0.053(5) 1 4.9(5)
C7 C 0.717(7) -0.101(6) 0.032(5) 1 4.9(5)
N8 N 0.697(5) -0.030(5) 0.112(4) 1 4.2(8)
N9 N 0.734(5) 0.195(5) 0.018(4) 1 4.2(8)
C10 C 0.847(7) 0.178(6) 0.052(5) 1 4.9(5)
C11 C 0.905(6) 0.099(6) 0.131(5) 1 4.9(5)
N12 N 0.814(5) 0.087(5) 0.169(4) 1 4.2(8)
Cl13 Cl 0.9398(17) 0.2165(18) -0.0040(12) 1 5.0(3)
Cl14 Cl 1.0585(18) 0.0581(16) 0.1829(11) 1 5.0(3)
Cl15 Cl 0.6627(18) -0.1004(18) -0.1621(13) 1 5.0(3)
Cl16 Cl 0.7809(15) -0.2541(16) 0.0284(11) 1 5.0(3)
Cl17 Cl 0.1755(17) 0.5107(16) 0.1486(12) 1 5.0(3)
Cl18 Cl 0.2836(16) 0.3587(14) 0.3395(11) 1 5.0(3)
Co19 Co 0.6391(10) 0.1457(10) 0.0970(7) 1 2.7(3)
O20 O 0.413(3) 0.355(3) -0.009(3) 1 1.6(4)
O21 O 0.583(4) 0.149(4) -0.115(3) 1 1.6(4)
O22 O 0.668(4) 0.268(3) -0.054(3) 1 1.6(4)
O23 O 0.595(3) 0.128(3) 0.302(2) 1 1.6(4)
O24 O 0.743(3) -0.083(4) 0.196(3) 1 1.6(4)
O25 O 0.855(3) 0.016(3) 0.244(3) 1 1.6(4)
B26 B 0.748(10) -0.002(10) 0.275(7) 1 4.9(5)
B27 B 0.538(11) 0.279(10) -0.088(7) 1 4.9(5)
C28 C 0.418(5) 0.363(4) -0.391(3) 1 4.9(5)
C29 C 0.561(5) 0.337(5) -0.361(4) 1 4.9(5)
C30 C 0.531(5) 0.466(5) -0.338(4) 1 4.9(5)
C31 C 0.407(7) 0.551(7) -0.254(5) 1 4.9(5)
C32 C 0.263(5) 0.578(4) -0.284(3) 1 4.9(5)
C33 C 0.293(6) 0.449(6) -0.306(4) 1 4.9(5)
C34 C 0.342(6) 0.381(5) -0.215(4) 1 4.9(5)
C35 C 0.487(7) 0.352(7) -0.183(5) 1 4.9(5)
C36 C 0.609(5) 0.268(5) -0.269(4) 1 4.9(5)
C37 C 0.456(5) 0.482(6) -0.162(4) 1 4.9(5)
C38 C 1.021(5) -0.194(6) 0.520(4) 1 4.9(5)
C39 C 0.862(6) -0.066(6) 0.547(4) 1 4.9(5)
C40 C 0.804(6) 0.007(5) 0.456(5) 1 4.9(5)
C41 C 0.804(7) -0.076(7) 0.370(5) 1 4.9(5)
C42 C 0.965(6) -0.206(6) 0.346(4) 1 4.9(5)
C43 C 1.022(7) -0.278(6) 0.436(4) 1 4.9(5)
C44 C 0.920(5) -0.306(4) 0.468(4) 1 4.9(5)
C45 C 0.760(6) -0.178(6) 0.495(4) 1 4.9(5)
C46 C 0.760(5) -0.095(4) 0.579(3) 1 4.9(5)
C47 C 0.702(5) -0.105(5) 0.404(3) 1 4.9(5)
H28a H 0.389(5) 0.407(4) -0.449(3) 1 5.9(6)
H28b H 0.438(5) 0.282(4) -0.405(3) 1 5.9(6)
H29 H 0.639(5) 0.283(5) -0.415(4) 1 5.9(6)
H30a H 0.621(5) 0.449(5) -0.321(4) 1 5.9(6)
H30b H 0.499(5) 0.509(5) -0.396(4) 1 5.9(6)
H31 H 0.387(7) 0.634(7) -0.238(5) 1 5.9(6)
H32a H 0.187(5) 0.630(4) -0.229(3) 1 5.9(6)
H32b H 0.230(5) 0.624(4) -0.340(3) 1 5.9(6)
H33 H 0.204(6) 0.465(6) -0.327(4) 1 5.9(6)
H34a H 0.263(6) 0.436(5) -0.162(4) 1 5.9(6)
H34b H 0.358(6) 0.301(5) -0.229(4) 1 5.9(6)
H36a H 0.630(5) 0.186(5) -0.283(4) 1 5.9(6)
H36b H 0.699(5) 0.253(5) -0.251(4) 1 5.9(6)
H37a H 0.546(5) 0.465(6) -0.142(4) 1 5.9(6)
H37b H 0.377(5) 0.536(6) -0.109(4) 1 5.9(6)
H38a H 1.085(5) -0.176(6) 0.500(4) 1 5.9(6)
H38b H 1.056(5) -0.239(6) 0.577(4) 1 5.9(6)
H39 H 0.860(6) -0.013(6) 0.601(4) 1 5.9(6)
H40a H 0.703(6) 0.087(5) 0.473(5) 1 5.9(6)
H40b H 0.867(6) 0.027(5) 0.436(5) 1 5.9(6)
H42a H 0.965(6) -0.258(6) 0.293(4) 1 5.9(6)
H42b H 1.029(6) -0.188(6) 0.326(4) 1 5.9(6)
H43 H 1.123(7) -0.360(6) 0.420(4) 1 5.9(6)
H44a H 0.919(5) -0.358(4) 0.414(4) 1 5.9(6)
H44b H 0.956(5) -0.354(4) 0.524(4) 1 5.9(6)
H45 H 0.694(6) -0.194(6) 0.516(4) 1 5.9(6)
H46a H 0.795(5) -0.141(4) 0.635(3) 1 5.9(6)
H46b H 0.659(5) -0.015(4) 0.595(3) 1 5.9(6)
H47a H 0.602(5) -0.024(5) 0.422(3) 1 5.9(6)
H47b H 0.700(5) -0.156(5) 0.351(3) 1 5.9(6)

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C2 1.29(11) 1_555 1_555
N1 O20 1.36(10) 1_555 1_555
N1 Co19 1.95(6) 1_555 1_555
C2 N1 1.29(11) 1_555 1_555
C2 C3 1.46(15) 1_555 1_555
C2 Cl17 1.70(7) 1_555 1_555
C3 N4 1.28(9) 1_555 1_555
C3 C2 1.46(15) 1_555 1_555
C3 Cl18 1.68(10) 1_555 1_555
N4 C3 1.28(9) 1_555 1_555
N4 O23 1.37(8) 1_555 1_555
N4 Co19 1.96(7) 1_555 1_555
N5 C6 1.28(16) 1_555 1_555
N5 O21 1.34(11) 1_555 1_555
N5 Co19 2.06(9) 1_555 1_555
C6 N5 1.28(16) 1_555 1_555
C6 C7 1.47(14) 1_555 1_555
C6 Cl15 1.69(12) 1_555 1_555
C7 N8 1.31(14) 1_555 1_555
C7 C6 1.47(14) 1_555 1_555
C7 Cl16 1.70(13) 1_555 1_555
N8 C7 1.31(14) 1_555 1_555
N8 O24 1.35(11) 1_555 1_555
N8 Co19 2.05(11) 1_555 1_555
N9 C10 1.30(15) 1_555 1_555
N9 O22 1.35(8) 1_555 1_555
N9 Co19 1.98(11) 1_555 1_555
C10 N9 1.30(15) 1_555 1_555
C10 C11 1.46(14) 1_555 1_555
C10 Cl13 1.68(13) 1_555 1_555
C11 N12 1.29(16) 1_555 1_555
C11 C10 1.46(14) 1_555 1_555
C11 Cl14 1.69(10) 1_555 1_555
N12 C11 1.29(16) 1_555 1_555
N12 O25 1.35(11) 1_555 1_555
N12 Co19 1.99(9) 1_555 1_555
Cl13 C10 1.68(13) 1_555 1_555
Cl14 C11 1.69(10) 1_555 1_555
Cl15 C6 1.69(12) 1_555 1_555
Cl16 C7 1.70(13) 1_555 1_555
Cl17 C2 1.70(7) 1_555 1_555
Cl18 C3 1.68(10) 1_555 1_555
Co19 N1 1.95(6) 1_555 1_555
Co19 N4 1.96(7) 1_555 1_555
Co19 N9 1.98(11) 1_555 1_555
Co19 N12 1.99(9) 1_555 1_555
Co19 N8 2.05(11) 1_555 1_555
Co19 N5 2.06(9) 1_555 1_555
O20 N1 1.36(10) 1_555 1_555
O20 B27 1.49(15) 1_555 1_555
O21 N5 1.34(11) 1_555 1_555
O21 B27 1.5(2) 1_555 1_555
O22 N9 1.35(8) 1_555 1_555
O22 B27 1.5(2) 1_555 1_555
O23 N4 1.37(8) 1_555 1_555
O23 B26 1.51(11) 1_555 1_555
O24 N8 1.35(11) 1_555 1_555
O24 B26 1.50(19) 1_555 1_555
O25 N12 1.35(11) 1_555 1_555
O25 B26 1.5(2) 1_555 1_555
B26 O25 1.5(2) 1_555 1_555
B26 O24 1.50(19) 1_555 1_555
B26 O23 1.51(11) 1_555 1_555
B27 O21 1.5(2) 1_555 1_555
B27 O20 1.49(15) 1_555 1_555
B27 O22 1.5(2) 1_555 1_555
C28 H28b 0.97001 1_555 1_555
C28 H28a 0.97004 1_555 1_555
C28 C29 1.5(2) 1_555 1_555
C28 C33 1.55(15) 1_555 1_555
C29 H29 0.98001 1_555 1_555
C29 C36 1.54(16) 1_555 1_555
C29 C28 1.5(2) 1_555 1_555
C29 C30 1.5(2) 1_555 1_555
C30 H30a 0.96991 1_555 1_555
C30 H30b 0.96997 1_555 1_555
C30 C29 1.5(2) 1_555 1_555
C30 C31 1.54(15) 1_555 1_555
C31 H31 0.9800 1_555 1_555
C31 C30 1.54(15) 1_555 1_555
C31 C32 1.55(19) 1_555 1_555
C31 C37 1.55(17) 1_555 1_555
C32 H32a 0.97002 1_555 1_555
C32 H32b 0.97013 1_555 1_555
C32 C33 1.5(2) 1_555 1_555
C32 C31 1.55(19) 1_555 1_555
C33 H33 0.9800 1_555 1_555
C33 C34 1.54(18) 1_555 1_555
C33 C32 1.5(2) 1_555 1_555
C33 C28 1.55(15) 1_555 1_555
C34 H34a 0.97001 1_555 1_555
C34 H34b 0.97005 1_555 1_555
C34 C33 1.54(18) 1_555 1_555
C34 C35 1.6(2) 1_555 1_555
C35 C37 1.5(2) 1_555 1_555
C35 C36 1.56(13) 1_555 1_555
C35 C34 1.6(2) 1_555 1_555
C35 B27 1.60(18) 1_555 1_555
C36 H36b 0.96991 1_555 1_555
C36 H36a 0.97010 1_555 1_555
C36 C29 1.54(16) 1_555 1_555
C36 C35 1.56(13) 1_555 1_555
C37 H37a 0.97001 1_555 1_555
C37 H37b 0.97007 1_555 1_555
C37 C35 1.5(2) 1_555 1_555
C37 C31 1.55(17) 1_555 1_555
C38 H38b 0.96993 1_555 1_555
C38 H38a 0.97004 1_555 1_555
C38 C39 1.54(13) 1_555 1_555
C38 C43 1.5(2) 1_555 1_555
C39 H39 0.9800 1_555 1_555
C39 C38 1.54(13) 1_555 1_555
C39 C46 1.5(2) 1_555 1_555
C39 C40 1.55(15) 1_555 1_555
C40 H40b 0.96993 1_555 1_555
C40 H40a 0.96998 1_555 1_555
C40 C39 1.55(15) 1_555 1_555
C40 C41 1.55(17) 1_555 1_555
C41 C42 1.55(12) 1_555 1_555
C41 C40 1.55(17) 1_555 1_555
C41 C47 1.6(2) 1_555 1_555
C41 B26 1.60(17) 1_555 1_555
C42 H42a 0.97004 1_555 1_555
C42 H42b 0.97006 1_555 1_555
C42 C43 1.54(16) 1_555 1_555
C42 C41 1.55(12) 1_555 1_555
C43 H43 0.98000 1_555 1_555
C43 C42 1.54(16) 1_555 1_555
C43 C44 1.5(2) 1_555 1_555
C43 C38 1.5(2) 1_555 1_555
C44 H44b 0.97002 1_555 1_555
C44 H44a 0.97002 1_555 1_555
C44 C43 1.5(2) 1_555 1_555
C44 C45 1.55(12) 1_555 1_555
C45 H45 0.98000 1_555 1_555
C45 C46 1.54(17) 1_555 1_555
C45 C44 1.55(12) 1_555 1_555
C45 C47 1.55(16) 1_555 1_555
C46 H46b 0.96993 1_555 1_555
C46 H46a 0.97012 1_555 1_555
C46 C45 1.54(17) 1_555 1_555
C46 C39 1.5(2) 1_555 1_555
C47 H47a 0.97005 1_555 1_555
C47 H47b 0.97008 1_555 1_555
C47 C45 1.55(16) 1_555 1_555
C47 C41 1.6(2) 1_555 1_555

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_2
_geom_angle_site_symmetry_3
O20 N1 C2 120(6) 1_555 1_555 1_555
Co19 N1 O20 123(4) 1_555 1_555 1_555
Co19 N1 C2 117(6) 1_555 1_555 1_555
C3 C2 N1 113(7) 1_555 1_555 1_555
Cl17 C2 C3 122(7) 1_555 1_555 1_555
Cl17 C2 N1 124(7) 1_555 1_555 1_555
C2 C3 N4 114(8) 1_555 1_555 1_555
Cl18 C3 C2 122(5) 1_555 1_555 1_555
Cl18 C3 N4 124(9) 1_555 1_555 1_555
O23 N4 C3 119(7) 1_555 1_555 1_555
Co19 N4 O23 123(4) 1_555 1_555 1_555
Co19 N4 C3 117(7) 1_555 1_555 1_555
O21 N5 C6 120(9) 1_555 1_555 1_555
Co19 N5 O21 123(7) 1_555 1_555 1_555
Co19 N5 C6 118(7) 1_555 1_555 1_555
C7 N5 Co19 82(4) 1_555 1_555 1_555
C7 N5 O21 155(7) 1_555 1_555 1_555
C7 N5 C6 36(6) 1_555 1_555 1_555
C7 C6 N5 114(10) 1_555 1_555 1_555
Cl15 C6 C7 122(8) 1_555 1_555 1_555
Cl15 C6 N5 123(8) 1_555 1_555 1_555
C6 C7 N8 114(10) 1_555 1_555 1_555
Cl16 C7 C6 122(9) 1_555 1_555 1_555
Cl16 C7 N8 124(8) 1_555 1_555 1_555
O24 N8 C7 119(9) 1_555 1_555 1_555
Co19 N8 O24 123(7) 1_555 1_555 1_555
Co19 N8 C7 117(8) 1_555 1_555 1_555
O22 N9 C10 119(10) 1_555 1_555 1_555
Co19 N9 O22 122(7) 1_555 1_555 1_555
Co19 N9 C10 117(7) 1_555 1_555 1_555
C11 C10 N9 113(11) 1_555 1_555 1_555
Cl13 C10 C11 122(8) 1_555 1_555 1_555
Cl13 C10 N9 123(8) 1_555 1_555 1_555
C10 C11 N12 113(8) 1_555 1_555 1_555
Cl14 C11 C10 122(10) 1_555 1_555 1_555
Cl14 C11 N12 124(8) 1_555 1_555 1_555
O25 N12 C11 119(7) 1_555 1_555 1_555
Co19 N12 O25 123(7) 1_555 1_555 1_555
Co19 N12 C11 117(7) 1_555 1_555 1_555
N4 Co19 N1 79(3) 1_555 1_555 1_555
N9 Co19 N4 141(4) 1_555 1_555 1_555
N9 Co19 N1 86(4) 1_555 1_555 1_555
N12 Co19 N9 78(4) 1_555 1_555 1_555
N12 Co19 N4 87(3) 1_555 1_555 1_555
N12 Co19 N1 136(4) 1_555 1_555 1_555
N8 Co19 N12 85(4) 1_555 1_555 1_555
N8 Co19 N9 131(3) 1_555 1_555 1_555
N8 Co19 N4 82(4) 1_555 1_555 1_555
N8 Co19 N1 133(5) 1_555 1_555 1_555
N5 Co19 N8 76(4) 1_555 1_555 1_555
N5 Co19 N12 130(3) 1_555 1_555 1_555
N5 Co19 N9 80(4) 1_555 1_555 1_555
N5 Co19 N4 134(4) 1_555 1_555 1_555
N5 Co19 N1 86(3) 1_555 1_555 1_555
B27 O20 N1 115(7) 1_555 1_555 1_555
B27 O21 N5 114(8) 1_555 1_555 1_555
B27 O22 N9 114(10) 1_555 1_555 1_555
B26 O23 N4 114(6) 1_555 1_555 1_555
B26 O24 N8 114(9) 1_555 1_555 1_555
B26 O25 N12 115(7) 1_555 1_555 1_555
O24 B26 O25 110(8) 1_555 1_555 1_555
O23 B26 O24 111(10) 1_555 1_555 1_555
O23 B26 O25 110(13) 1_555 1_555 1_555
O20 B27 O21 110(14) 1_555 1_555 1_555
O22 B27 O20 110(10) 1_555 1_555 1_555
O22 B27 O21 110(7) 1_555 1_555 1_555
C33 C28 C29 110(9) 1_555 1_555 1_555
C28 C29 C36 109(11) 1_555 1_555 1_555
C30 C29 C28 110(8) 1_555 1_555 1_555
C30 C29 C36 110(9) 1_555 1_555 1_555
C31 C30 C29 109(13) 1_555 1_555 1_555
C32 C31 C30 109(11) 1_555 1_555 1_555
C37 C31 C32 110(13) 1_555 1_555 1_555
C37 C31 C30 110(8) 1_555 1_555 1_555
C31 C32 C33 110(7) 1_555 1_555 1_555
C32 C33 C34 109(10) 1_555 1_555 1_555
C28 C33 C32 110(13) 1_555 1_555 1_555
C28 C33 C34 110(7) 1_555 1_555 1_555
C36 C35 C37 108(11) 1_555 1_555 1_555
C34 C35 C36 109(9) 1_555 1_555 1_555
C34 C35 C37 108(8) 1_555 1_555 1_555
B27 C35 C34 111(13) 1_555 1_555 1_555
B27 C35 C36 110(7) 1_555 1_555 1_555
B27 C35 C37 111(10) 1_555 1_555 1_555
C35 C36 C29 111(6) 1_555 1_555 1_555
C31 C37 C35 110(10) 1_555 1_555 1_555
C43 C38 C39 110(11) 1_555 1_555 1_555
C46 C39 C38 109(12) 1_555 1_555 1_555
C40 C39 C46 110(10) 1_555 1_555 1_555
C40 C39 C38 109(8) 1_555 1_555 1_555
C41 C40 C39 110(9) 1_555 1_555 1_555
C40 C41 C42 109(9) 1_555 1_555 1_555
C47 C41 C40 108(9) 1_555 1_555 1_555
C47 C41 C42 109(11) 1_555 1_555 1_555
B26 C41 C47 111(11) 1_555 1_555 1_555
B26 C41 C40 111(11) 1_555 1_555 1_555
B26 C41 C42 110(8) 1_555 1_555 1_555
C41 C42 C43 111(8) 1_555 1_555 1_555
C44 C43 C42 109(10) 1_555 1_555 1_555
C38 C43 C44 110(10) 1_555 1_555 1_555
C38 C43 C42 109(11) 1_555 1_555 1_555
C45 C44 C43 109(10) 1_555 1_555 1_555
C44 C45 C46 109(9) 1_555 1_555 1_555
C47 C45 C44 109(8) 1_555 1_555 1_555
C47 C45 C46 110(11) 1_555 1_555 1_555
C39 C46 C45 110(8) 1_555 1_555 1_555
C41 C47 C45 110(9) 1_555 1_555 1_555

loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_calc_intensity_total
_pd_diff_intensity_total
0.7520193 606.11932 0 0
0.756509 616.25305 0 0
0.7609987 611.27472 0 0
0.7654883 613.44482 0 0
0.769978 609.79993 0 0
0.7744677 609.06323 0 0
0.7789574 615.05762 0 0
0.783447 613.45764 0 0
0.7879367 614.58643 0 0
0.7924263 610.54694 0 0
0.796916 611.2724 0 0
0.8014057 609.83807 0 0
0.8058954 608.71796 0 0
0.8103851 604.78375 0 0
0.8148747 602.05756 0 0
0.8193644 600.91968 0 0
0.823854 606.2713 0 0
0.8283437 605.84479 0 0
0.8328334 604.51324 0 0
0.837323 601.05255 0 0
0.8418127 603.05396 0 0
0.8463024 602.29138 0 0
0.8507921 595.50159 0 0
0.8552817 591.73383 0 0
0.8597714 584.59906 0 0
0.864261 585.1944 0 0
0.8687507 585.06451 0 0
0.8732404 587.36121 0 0
0.8777301 583.68073 0 0
0.8822197 582.0376 0 0
0.8867094 582.20178 0 0
0.891199 580.67157 0 0
0.8956887 577.86969 0 0
0.9001784 570.14819 0 0
0.904668 571.16058 0 0
0.9091577 567.62384 0 0
0.9136474 570.6308 0 0
0.9181371 568.5506 0 0
0.9226267 562.34961 0 0
0.9271164 562.58453 0 0
0.9316061 560.45721 0 0
0.9360957 559.85992 0 0
0.9405854 553.04138 0 0
0.945075 547.617 0 0
0.9495648 543.34937 0 0
0.9540544 542.56921 0 0
0.9585441 540.77997 0 0
0.9630337 537.25323 0 0
0.9675234 534.18652 0 0
0.9720131 532.03638 0 0
0.9765027 527.81952 0 0
0.9809924 521.58264 0 0
0.9854821 521.88379 0 0
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43.278152 61.052414 0 0
43.282642 61.161777 0 0
43.287132 61.060383 0 0
43.291622 61.040237 0 0
43.296112 60.025166 0 0
43.300602 59.910633 0 0
43.305092 60.042557 0 0
43.309578 60.276348 0 0
43.314068 60.244488 0 0
43.318558 60.072762 0 0
43.323048 60.899792 0 0
43.327538 61.548569 0 0
43.332027 61.333702 0 0
43.336517 61.203049 0 0
43.341007 60.544266 0 0
43.345497 60.861618 0 0
43.349987 61.544975 0 0
43.354477 64.602692 0 0
43.358967 65.954109 0 0
43.363457 66.89119 0 0
43.367947 65.934883 0 0
43.372437 65.095558 0 0
43.376926 64.512733 0 0
43.381416 63.250118 0 0
43.385902 63.098278 0 0
43.390392 62.565483 0 0
43.394882 62.542107 0 0
43.399372 61.742191 0 0
43.403862 61.280281 0 0
43.408352 61.009872 0 0
43.412842 61.527306 0 0
43.417332 62.536961 0 0
43.421822 62.940022 0 0
43.426311 62.760689 0 0
43.430801 62.083405 0 0
43.435291 62.614761 0 0
43.439781 63.360786 0 0
43.444271 63.924644 0 0
43.448761 63.45039 0 0
43.453251 63.074982 0 0
43.457737 63.562061 0 0
43.462227 63.462612 0 0
43.466717 63.682545 0 0
43.471207 62.759766 0 0
43.475697 62.411503 0 0
43.480186 61.538681 0 0
43.484676 61.59013 0 0
43.489166 61.563854 0 0
43.493656 62.304195 0 0
43.498146 62.695576 0 0
43.502636 63.000202 0 0
43.507126 62.350563 0 0
43.511616 62.21653 0 0
43.516106 62.624538 0 0
43.520596 64.047646 0 0
43.525085 64.156685 0 0
43.529575 64.285866 0 0
43.534061 63.915688 0 0
43.538551 63.914783 0 0
43.543041 63.66053 0 0
43.547531 63.690495 0 0
43.552021 63.819187 0 0
43.556511 63.995415 0 0
43.561001 64.232933 0 0
43.565491 65.334824 0 0
43.569981 65.809288 0 0
43.574471 65.68219 0 0
43.57896 65.029381 0 0
43.58345 64.300308 0 0
43.58794 62.847473 0 0
43.59243 61.830341 0 0
43.59692 61.402046 0 0
43.60141 62.027214 0 0
43.605896 61.835949 0 0
43.610386 62.28289 0 0
43.614876 63.138947 0 0
43.619366 64.413925 0 0
43.623856 64.806923 0 0
43.628345 64.346352 0 0
43.632835 64.613007 0 0
43.637325 64.892761 0 0
43.641815 64.814476 0 0
43.646305 63.203133 0 0
43.650795 62.054585 0 0
43.655285 62.481564 0 0
43.659775 63.174904 0 0
43.664265 63.987202 0 0
43.668755 63.473267 0 0
43.673244 63.664448 0 0
43.677734 63.428818 0 0
43.68222 63.798203 0 0
43.68671 64.345139 0 0
43.6912 64.857941 0 0
43.69569 64.648895 0 0
43.70018 63.543671 0 0
43.70467 63.236732 0 0
43.70916 63.803673 0 0
43.71365 63.755493 0 0
43.71814 63.514244 0 0
43.72263 63.579269 0 0
43.727119 64.939095 0 0
43.731609 65.24099 0 0
43.736099 65.264687 0 0
43.740589 64.82917 0 0
43.745079 64.616898 0 0
43.749569 63.894871 0 0
43.754055 63.467068 0 0
43.758545 63.620823 0 0
43.763035 65.107216 0 0
43.767525 66.519508 0 0
43.772015 66.642502 0 0
43.776505 64.962326 0 0
43.780994 63.468971 0 0
43.785484 62.752396 0 0
43.789974 62.857002 0 0
43.794464 63.090965 0 0
43.798954 62.811829 0 0
43.803444 62.716454 0 0
43.807934 62.355621 0 0
43.812424 61.217594 0 0
43.816914 61.174889 0 0
43.821404 61.741756 0 0
43.825893 63.38578 0 0
43.830379 63.1106 0 0
43.834869 62.318256 0 0
43.839359 61.893524 0 0
43.843849 61.812042 0 0
43.848339 62.239529 0 0
43.852829 63.468788 0 0
43.857319 64.366379 0 0
43.861809 64.406502 0 0
43.866299 63.980389 0 0
43.870789 63.649139 0 0
43.875278 63.51878 0 0
43.879768 64.051628 0 0
43.884258 65.191978 0 0
43.888748 64.840271 0 0
43.893238 64.193924 0 0
43.897728 64.319725 0 0
43.902214 65.296425 0 0
43.906704 66.922188 0 0
43.911194 68.424866 0 0
43.915684 68.447655 0 0
43.920174 67.08622 0 0
43.924664 65.14782 0 0
43.929153 64.374252 0 0
43.933643 64.191536 0 0
43.938133 63.959812 0 0
43.942623 64.356117 0 0
43.947113 65.510986 0 0
43.951603 66.004097 0 0
43.956093 67.152962 0 0
43.960583 66.129944 0 0
43.965073 67.184761 0 0
43.969563 68.583786 0 0
43.974052 68.349541 0 0
43.978539 68.089989 0 0
43.983028 65.977188 0 0
43.987518 65.941208 0 0
43.992008 63.983719 0 0
43.996498 65.134209 0 0
44.000988 68.181854 0 0
44.005478 69.614868 0 0
44.009968 68.848946 0 0
44.014458 67.19416 0 0
44.018948 66.310753 0 0
44.023438 65.992821 0 0
44.027927 65.220268 0 0
44.032417 66.020889 0 0
44.036907 68.022667 0 0
44.041397 71.112579 0 0
44.045887 73.016876 0 0
44.050377 72.120705 0 0
44.054863 70.298065 0 0
44.059353 69.322929 0 0
44.063843 69.667595 0 0
44.068333 70.085899 0 0
44.072823 70.043884 0 0
44.077312 69.622269 0 0
44.081802 69.162399 0 0
44.086292 67.383949 0 0
44.090782 65.508614 0 0
44.095272 63.536789 0 0
44.099762 62.486404 0 0
44.104252 63.930515 0 0
44.108742 62.6306 0 0
44.113232 63.560635 0 0
44.117722 63.233013 0 0
44.122211 64.465691 0 0
44.126698 64.474548 0 0
44.131187 62.737228 0 0
44.135677 62.979156 0 0
44.140167 62.646252 0 0
44.144657 63.14325 0 0
44.149147 62.655293 0 0
44.153637 63.049816 0 0
44.158127 62.121475 0 0
44.162617 63.272411 0 0
44.167107 60.171173 0 0
44.171597 58.834072 0 0
44.176086 57.150391 0 0
44.180576 59.037647 0 0
44.185066 61.20985 0 0
44.189556 60.524357 0 0
44.194046 59.596157 0 0
44.198536 57.286583 0 0
44.203022 58.516262 0 0
44.207512 60.159218 0 0
44.212002 62.071419 0 0
44.216492 66.788361 0 0
44.220982 69.572487 0 0
44.225471 75.710342 0 0
44.229961 77.133179 0 0
44.234451 79.17823 0 0
44.238941 69.237267 0 0
44.243431 65.063202 0 0
44.247921 62.081738 0 0
44.252411 72.480331 0 0
44.256901 71.47052 0 0
44.261391 73.497345 0 0
44.265881 73.631401 0 0

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
