#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:31:08 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062678
loop_
_publ_author_name
'Sarkar, Rabi Sankar'
'Gómez-García, Carlos J.'
'Drew, Michael G. B.'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Slow relaxation of the magnetization in two cobalt(iii)/cobalt(ii) dimers
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16913
_journal_page_last               16926
_journal_paper_doi               10.1039/D3NJ02890A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C29 H37 Cl0.5 Co2 N7.5 O11.5'
_chemical_formula_weight         810.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-08-09 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.489(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8154(13)
_cell_length_b                   16.5565(13)
_cell_length_c                   23.0218(17)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.074
_cell_measurement_theta_min      1.789
_cell_volume                     7093.1(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            88692
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.074
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         1.789
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       brown
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         12549
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0759
_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)+(0.1346P)²+14.6631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8904
_reflns_number_total             12555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02890a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062677--7062678.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C29 H37 Cl0.50 Co2 N7.50 O11.50'
_cod_database_code               7062678
_shelx_shelxl_version_number     2016/6
_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'
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 0.71737(4) 0.40453(5) 0.62788(3) 0.0469(2) Uani 1 1 d . . . . .
Co2 Co 0.66545(5) 0.28821(5) 0.53054(3) 0.0543(3) Uani 1 1 d . . . . .
Co3 Co 0.68500(4) 0.39995(5) 0.20597(3) 0.0475(2) Uani 1 1 d . . . . .
Co4 Co 0.65800(5) 0.29964(5) 0.09698(4) 0.0580(3) Uani 1 1 d . . . . .
N1 N 0.7967(3) 0.3978(3) 0.6939(2) 0.0595(14) Uani 1 1 d . . . . .
H1N H 0.779805 0.361261 0.722463 0.071 Uiso 1 1 calc R U . . .
N2 N 0.6648(3) 0.4902(3) 0.6646(2) 0.0577(13) Uani 1 1 d . . . . .
H2N H 0.635528 0.461563 0.689913 0.069 Uiso 1 1 calc R U . . .
N3 N 0.7694(3) 0.4870(4) 0.5925(3) 0.0683(15) Uani 1 1 d . . . . .
N4 N 0.7705(4) 0.4802(4) 0.5421(3) 0.0835(19) Uani 1 1 d . . . . .
N5 N 0.7726(6) 0.4779(7) 0.4921(4) 0.145(4) Uani 1 1 d . . . . .
N6 N 0.6722(4) 0.2884(5) 0.4452(2) 0.086(2) Uani 1 1 d . . . . .
N7 N 0.7134(4) 0.2733(5) 0.4150(3) 0.091(2) Uani 1 1 d . . . . .
N8 N 0.7524(6) 0.2665(7) 0.3813(5) 0.144(4) Uani 1 1 d . U . . .
N9 N 0.4867(4) 0.0934(4) 0.8146(3) 0.0761(17) Uani 1 1 d . . . . .
N10 N 0.7613(3) 0.4807(3) 0.2312(2) 0.0534(12) Uani 1 1 d . . . . .
H10N H 0.805134 0.449491 0.243698 0.064 Uiso 1 1 calc R U . . .
N11 N 0.6626(3) 0.3768(3) 0.2863(2) 0.0554(13) Uani 1 1 d . . . . .
H11N H 0.697682 0.336292 0.303024 0.067 Uiso 1 1 calc R U . . .
N12 N 0.6145(3) 0.4845(3) 0.1967(3) 0.0676(15) Uani 1 1 d . . . . .
N13 N 0.5690(4) 0.4795(4) 0.1559(3) 0.0723(16) Uani 1 1 d . . . . .
N14 N 0.5238(5) 0.4791(5) 0.1174(5) 0.128(3) Uani 1 1 d . . . . .
N15 N 1.0390(4) 0.1006(4) 0.2802(3) 0.0744(17) Uani 1 1 d . . . . .
O1 O 0.7577(2) 0.3201(2) 0.58284(17) 0.0521(10) Uani 1 1 d . . . . .
O2 O 0.6439(2) 0.4002(2) 0.55951(16) 0.0516(10) Uani 1 1 d . . . . .
O3 O 0.7313(3) 0.1725(3) 0.5410(2) 0.0758(14) Uani 1 1 d . . . . .
O4 O 0.5448(3) 0.3022(3) 0.5024(2) 0.0752(14) Uani 1 1 d . . . . .
O5 O 0.6677(2) 0.3267(2) 0.67138(16) 0.0465(9) Uani 1 1 d . . . . .
O6 O 0.6258(2) 0.2374(3) 0.60082(16) 0.0578(11) Uani 1 1 d . . . . .
O7 O 0.5198(4) 0.0643(5) 0.8597(3) 0.123(2) Uani 1 1 d . U . . .
O8 O 0.4232(3) 0.0833(4) 0.7990(3) 0.103(2) Uani 1 1 d . . . . .
O9 O 0.6995(2) 0.4092(2) 0.12427(17) 0.0527(10) Uani 1 1 d . . . . .
O10 O 0.6148(2) 0.3216(2) 0.17034(18) 0.0559(10) Uani 1 1 d . . . . .
O11 O 0.7385(5) 0.3224(4) 0.0390(3) 0.1229(19) Uani 1 1 d . . . . .
O12 O 0.5981(4) 0.1856(4) 0.1094(3) 0.1090(15) Uani 1 1 d . . . . .
O13 O 0.7609(2) 0.3209(2) 0.22336(16) 0.0489(9) Uani 1 1 d . . . . .
O14 O 0.7445(2) 0.2391(3) 0.14437(18) 0.0564(10) Uani 1 1 d . . . . .
O15 O 1.0761(4) 0.1218(4) 0.3249(3) 0.110(2) Uani 1 1 d . . . . .
O16 O 1.0545(3) 0.0447(4) 0.2497(3) 0.104(2) Uani 1 1 d . . . . .
C1 C 0.8108(11) 0.1063(12) 0.4700(8) 0.099(7) Uani 0.483(14) 1 d . U P A 1
H1A H 0.801965 0.135506 0.433623 0.148 Uiso 0.483(14) 1 calc R U P A 1
H1B H 0.824648 0.051947 0.462619 0.148 Uiso 0.483(14) 1 calc R U P A 1
H1C H 0.848629 0.132282 0.495898 0.148 Uiso 0.483(14) 1 calc R U P A 1
C2 C 0.7372(11) 0.1052(12) 0.5007(10) 0.085(6) Uani 0.483(14) 1 d . . P A 1
H2A H 0.695994 0.106202 0.469966 0.102 Uiso 0.483(14) 1 calc R U P A 1
H2B H 0.735581 0.054855 0.522040 0.102 Uiso 0.483(14) 1 calc R U P A 1
C2X C 0.7002(13) 0.0898(10) 0.5277(8) 0.091(6) Uani 0.517(14) 1 d . . P A 2
H2X1 H 0.739643 0.053737 0.523070 0.109 Uiso 0.517(14) 1 calc R U P A 2
H2X2 H 0.669520 0.092461 0.490038 0.109 Uiso 0.517(14) 1 calc R U P A 2
C1X C 0.6568(12) 0.0506(10) 0.5716(8) 0.113(8) Uani 0.517(14) 1 d . . P A 2
H1X1 H 0.688324 0.037314 0.606959 0.170 Uiso 0.517(14) 1 calc R U P A 2
H1X2 H 0.634190 0.002368 0.554706 0.170 Uiso 0.517(14) 1 calc R U P A 2
H1X3 H 0.620699 0.087709 0.580486 0.170 Uiso 0.517(14) 1 calc R U P A 2
C3 C 0.7837(4) 0.1792(4) 0.5888(3) 0.0637(17) Uani 1 1 d . . . . .
C4 C 0.8246(5) 0.1164(5) 0.6150(4) 0.088(2) Uani 1 1 d . . . . .
H4 H 0.816952 0.063975 0.600842 0.106 Uiso 1 1 calc R U . . .
C5 C 0.8774(5) 0.1318(7) 0.6628(4) 0.098(3) Uani 1 1 d . . . . .
H5 H 0.905230 0.089626 0.680423 0.118 Uiso 1 1 calc R U . . .
C6 C 0.8884(4) 0.2079(6) 0.6838(4) 0.086(2) Uani 1 1 d . . . . .
H6 H 0.922538 0.216997 0.716689 0.103 Uiso 1 1 calc R U . . .
C7 C 0.8497(4) 0.2725(5) 0.6570(3) 0.0654(18) Uani 1 1 d . . . . .
C8 C 0.7967(3) 0.2576(4) 0.6102(3) 0.0541(15) Uani 1 1 d . . . . .
C9 C 0.8625(4) 0.3580(5) 0.6764(3) 0.074(2) Uani 1 1 d . . . . .
H9A H 0.878193 0.388617 0.644682 0.089 Uiso 1 1 calc R U . . .
H9B H 0.900911 0.359326 0.709498 0.089 Uiso 1 1 calc R U . . .
C10 C 0.8205(5) 0.4718(5) 0.7271(3) 0.082(2) Uani 1 1 d . . . . .
H10A H 0.841377 0.508847 0.701614 0.098 Uiso 1 1 calc R U . . .
H10B H 0.857338 0.458023 0.759610 0.098 Uiso 1 1 calc R U . . .
C11 C 0.7581(5) 0.5133(5) 0.7506(4) 0.090(3) Uani 1 1 d . . . . .
H11A H 0.733244 0.474023 0.771513 0.108 Uiso 1 1 calc R U . . .
H11B H 0.776979 0.554934 0.778298 0.108 Uiso 1 1 calc R U . . .
C12 C 0.7053(5) 0.5509(4) 0.7026(3) 0.080(2) Uani 1 1 d . . . . .
H12A H 0.671906 0.584366 0.720134 0.096 Uiso 1 1 calc R U . . .
H12B H 0.731063 0.585470 0.678780 0.096 Uiso 1 1 calc R U . . .
C13 C 0.6121(4) 0.5342(4) 0.6204(3) 0.074(2) Uani 1 1 d . . . . .
H13A H 0.590930 0.577907 0.640028 0.088 Uiso 1 1 calc R U . . .
H13B H 0.637855 0.557890 0.591078 0.088 Uiso 1 1 calc R U . . .
C14 C 0.5549(4) 0.4832(4) 0.5910(3) 0.0643(18) Uani 1 1 d . . . . .
C15 C 0.4806(5) 0.5021(5) 0.5884(4) 0.082(2) Uani 1 1 d . . . . .
H15 H 0.466803 0.546924 0.608397 0.098 Uiso 1 1 calc R U . . .
C16 C 0.4295(4) 0.4546(6) 0.5567(4) 0.087(3) Uani 1 1 d . . . . .
H16 H 0.381207 0.468430 0.554312 0.105 Uiso 1 1 calc R U . . .
C17 C 0.4482(4) 0.3872(6) 0.5285(3) 0.079(2) Uani 1 1 d . . . . .
H17 H 0.412803 0.354719 0.507868 0.095 Uiso 1 1 calc R U . . .
C18 C 0.5198(3) 0.3670(5) 0.5304(3) 0.0615(17) Uani 1 1 d . . . . .
C19 C 0.5733(3) 0.4170(4) 0.5616(3) 0.0544(16) Uani 1 1 d . . . . .
C20 C 0.4955(6) 0.2467(8) 0.4733(6) 0.139(5) Uani 1 1 d . . . . .
H20A H 0.474412 0.269395 0.435825 0.166 Uiso 1 1 calc R U . . .
H20B H 0.457044 0.238222 0.496463 0.166 Uiso 1 1 calc R U . . .
C21 C 0.5282(6) 0.1689(7) 0.4631(5) 0.129(4) Uani 1 1 d . . . . .
H21A H 0.491769 0.132420 0.445127 0.193 Uiso 1 1 calc R U . . .
H21B H 0.550459 0.146867 0.499941 0.193 Uiso 1 1 calc R U . . .
H21C H 0.563734 0.176254 0.437705 0.193 Uiso 1 1 calc R U . . .
C22 C 0.6327(3) 0.2635(3) 0.6523(2) 0.0450(13) Uani 1 1 d . . . . .
C23 C 0.5976(3) 0.2180(3) 0.6955(2) 0.0446(13) Uani 1 1 d . . . . .
C24 C 0.5348(3) 0.1741(4) 0.6764(3) 0.0574(16) Uani 1 1 d . . . . .
H24 H 0.517084 0.171101 0.636530 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5000(4) 0.1362(4) 0.7160(3) 0.0587(16) Uani 1 1 d . . . . .
H25 H 0.456822 0.109804 0.703679 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5286(3) 0.1366(3) 0.7747(3) 0.0536(15) Uani 1 1 d . . . . .
C27 C 0.5926(3) 0.1754(3) 0.7962(3) 0.0504(14) Uani 1 1 d . . . . .
C28 C 0.6252(3) 0.2176(3) 0.7549(2) 0.0452(13) Uani 1 1 d . . . . .
H28 H 0.666934 0.246612 0.767604 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6276(4) 0.1773(4) 0.8598(3) 0.0691(19) Uani 1 1 d . . . . .
H29A H 0.592206 0.190427 0.884385 0.104 Uiso 1 1 calc R U . . .
H29B H 0.664899 0.217378 0.864719 0.104 Uiso 1 1 calc R U . . .
H29C H 0.647935 0.125312 0.870741 0.104 Uiso 1 1 calc R U . . .
C30 C 0.7487(7) 0.1927(6) 0.0005(4) 0.1229(19) Uani 1 1 d D . . . .
H30A H 0.720018 0.162069 -0.029674 0.184 Uiso 1 1 calc DR U . . .
H30B H 0.730797 0.185068 0.037105 0.184 Uiso 1 1 calc R U . . .
H30C H 0.797687 0.174658 0.004464 0.184 Uiso 1 1 calc R U . . .
C31 C 0.7450(7) 0.2815(6) -0.0156(4) 0.1229(19) Uani 1 1 d D . . . .
H31A H 0.788192 0.298416 -0.030635 0.147 Uiso 1 1 calc R U . . .
H31B H 0.703685 0.292498 -0.045066 0.147 Uiso 1 1 calc R U . . .
C32 C 0.7859(4) 0.3803(4) 0.0629(3) 0.0622(17) Uani 1 1 d . . . . .
C33 C 0.8514(5) 0.3966(5) 0.0452(3) 0.079(2) Uani 1 1 d . . . . .
H33 H 0.866019 0.367586 0.014445 0.094 Uiso 1 1 calc R U . . .
C34 C 0.8955(4) 0.4565(5) 0.0736(3) 0.080(2) Uani 1 1 d . . . . .
H34 H 0.940308 0.466218 0.062465 0.096 Uiso 1 1 calc R U . . .
C35 C 0.8737(4) 0.5013(5) 0.1177(3) 0.0706(19) Uani 1 1 d . . . . .
H35 H 0.902995 0.542064 0.135738 0.085 Uiso 1 1 calc R U . . .
C36 C 0.8074(4) 0.4858(4) 0.1356(3) 0.0570(15) Uani 1 1 d . . . . .
C37 C 0.7634(3) 0.4244(4) 0.1081(3) 0.0518(14) Uani 1 1 d . . . . .
C38 C 0.7776(4) 0.5335(4) 0.1822(3) 0.0628(17) Uani 1 1 d . . . . .
H38A H 0.812158 0.574328 0.197869 0.075 Uiso 1 1 calc R U . . .
H38B H 0.734013 0.560785 0.164794 0.075 Uiso 1 1 calc R U . . .
C39 C 0.7518(4) 0.5338(4) 0.2817(3) 0.0708(19) Uani 1 1 d . . . . .
H39A H 0.710435 0.568394 0.270722 0.085 Uiso 1 1 calc R U . . .
H39B H 0.793782 0.568097 0.290877 0.085 Uiso 1 1 calc R U . . .
C40 C 0.7416(5) 0.4865(5) 0.3350(3) 0.077(2) Uani 1 1 d . . . . .
H40A H 0.745882 0.522524 0.368548 0.093 Uiso 1 1 calc R U . . .
H40B H 0.779433 0.446397 0.342546 0.093 Uiso 1 1 calc R U . . .
C41 C 0.6687(4) 0.4439(4) 0.3288(3) 0.0674(19) Uani 1 1 d . . . . .
H41A H 0.661290 0.423196 0.366843 0.081 Uiso 1 1 calc R U . . .
H41B H 0.631112 0.483002 0.316409 0.081 Uiso 1 1 calc R U . . .
C42 C 0.5909(4) 0.3395(5) 0.2865(3) 0.071(2) Uani 1 1 d . . . . .
H42A H 0.554344 0.376655 0.268433 0.085 Uiso 1 1 calc R U . . .
H42B H 0.583399 0.331332 0.326839 0.085 Uiso 1 1 calc R U . . .
C43 C 0.5817(3) 0.2605(4) 0.2548(3) 0.0618(17) Uani 1 1 d . . . . .
C44 C 0.5578(4) 0.1909(5) 0.2815(4) 0.077(2) Uani 1 1 d . . . . .
H44 H 0.550034 0.192647 0.320503 0.093 Uiso 1 1 calc R U . . .
C45 C 0.5459(4) 0.1204(6) 0.2499(4) 0.091(3) Uani 1 1 d . . . . .
H45 H 0.529394 0.074890 0.267478 0.109 Uiso 1 1 calc R U . . .
C46 C 0.5582(4) 0.1169(5) 0.1924(4) 0.079(2) Uani 1 1 d . . . . .
H46 H 0.549548 0.069320 0.171127 0.094 Uiso 1 1 calc R U . . .
C47 C 0.5830(3) 0.1831(4) 0.1670(3) 0.0636(17) Uani 1 1 d . . . . .
C48 C 0.5941(3) 0.2561(4) 0.1980(3) 0.0536(15) Uani 1 1 d . . . . .
C49 C 0.5777(6) 0.1135(6) 0.0736(4) 0.1090(15) Uani 1 1 d D . . . .
H49A H 0.602761 0.066704 0.091902 0.131 Uiso 1 1 calc R U . . .
H49B H 0.526471 0.104138 0.071346 0.131 Uiso 1 1 calc R U . . .
C50 C 0.5949(6) 0.1238(6) 0.0177(4) 0.1090(15) Uani 1 1 d D . . . .
H50A H 0.586780 0.074116 -0.003757 0.164 Uiso 1 1 calc R U . . .
H50B H 0.644528 0.138818 0.020320 0.164 Uiso 1 1 calc DR U . . .
H50C H 0.565289 0.165482 -0.002149 0.164 Uiso 1 1 calc R U . . .
C51 C 0.7780(3) 0.2623(3) 0.1920(3) 0.0469(13) Uani 1 1 d . . . . .
C52 C 0.8464(3) 0.2206(3) 0.2159(3) 0.0452(13) Uani 1 1 d . . . . .
C53 C 0.8846(3) 0.1789(3) 0.1779(3) 0.0526(14) Uani 1 1 d . . . . .
H53 H 0.867925 0.177132 0.137860 0.063 Uiso 1 1 calc R U . . .
C54 C 0.9471(3) 0.1408(4) 0.2005(3) 0.0581(16) Uani 1 1 d . . . . .
H54 H 0.973408 0.112803 0.175782 0.070 Uiso 1 1 calc R U . . .
C55 C 0.9709(3) 0.1440(3) 0.2601(3) 0.0555(15) Uani 1 1 d . . . . .
C56 C 0.9346(3) 0.1839(3) 0.3005(3) 0.0539(15) Uani 1 1 d . . . . .
C57 C 0.8708(3) 0.2225(3) 0.2757(3) 0.0504(14) Uani 1 1 d . . . . .
H57 H 0.843991 0.250130 0.300153 0.061 Uiso 1 1 calc R U . . .
C58 C 0.9548(5) 0.1882(5) 0.3657(3) 0.079(2) Uani 1 1 d . . . . .
H58A H 0.921212 0.222005 0.381934 0.119 Uiso 1 1 calc R U . . .
H58B H 1.002235 0.210314 0.375069 0.119 Uiso 1 1 calc R U . . .
H58C H 0.953854 0.134877 0.382047 0.119 Uiso 1 1 calc R U . . .
O1W O 0.5840(3) 0.3207(4) 0.0270(2) 0.0972(18) Uani 1 1 d . . . . .
O2W O 0.4512(5) 0.2953(8) 0.0391(5) 0.203(5) Uani 1 1 d . . . . .
O3W O 0.9085(10) -0.0346(12) 0.5213(8) 0.158(6) Uiso 0.5 1 d . . P . .
O4W O 0.3736(9) 0.1758(11) -0.0207(8) 0.142(6) Uiso 0.5 1 d . . P . .
O21 O 0.8346(4) 0.2308(5) 0.8846(3) 0.140(3) Uani 1 1 d D . . . .
Cl1 Cl 0.84380(16) 0.2955(2) 0.84772(10) 0.1162(10) Uani 1 1 d D . . . .
O22A O 0.9050(6) 0.2710(13) 0.8226(6) 0.190(8) Uani 0.67(2) 1 d D U P B 1
O23A O 0.8561(9) 0.3602(7) 0.8844(7) 0.186(8) Uani 0.67(2) 1 d D U P B 1
O24A O 0.7842(6) 0.3064(10) 0.8058(5) 0.123(6) Uani 0.67(2) 1 d D U P B 1
O22B O 0.8970(9) 0.3390(12) 0.8372(9) 0.103(8) Uani 0.33(2) 1 d D U P B 2
O23B O 0.8027(15) 0.2694(16) 0.7922(7) 0.127(12) Uani 0.33(2) 1 d D U P B 2
O24B O 0.7929(18) 0.3548(14) 0.8677(16) 0.30(3) Uani 0.33(2) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Co1 O2 91.7(2) . . ?
N3 Co1 O5 174.1(2) . . ?
O2 Co1 O5 93.12(16) . . ?
N3 Co1 O1 91.2(2) . . ?
O2 Co1 O1 80.14(17) . . ?
O5 Co1 O1 93.01(17) . . ?
N3 Co1 N1 89.5(2) . . ?
O2 Co1 N1 173.5(2) . . ?
O5 Co1 N1 86.10(19) . . ?
O1 Co1 N1 93.4(2) . . ?
N3 Co1 N2 89.5(2) . . ?
O2 Co1 N2 91.8(2) . . ?
O5 Co1 N2 86.93(19) . . ?
O1 Co1 N2 172.0(2) . . ?
N1 Co1 N2 94.6(2) . . ?
N6 Co2 O1 114.3(2) . . ?
N6 Co2 O2 111.6(2) . . ?
O1 Co2 O2 76.26(16) . . ?
N6 Co2 O6 149.4(3) . . ?
O1 Co2 O6 90.97(16) . . ?
O2 Co2 O6 90.09(17) . . ?
N6 Co2 O3 89.6(2) . . ?
O1 Co2 O3 75.63(17) . . ?
O2 Co2 O3 149.97(16) . . ?
O6 Co2 O3 80.04(19) . . ?
N6 Co2 O4 85.7(2) . . ?
O1 Co2 O4 150.50(18) . . ?
O2 Co2 O4 76.22(18) . . ?
O6 Co2 O4 78.68(18) . . ?
O3 Co2 O4 128.3(2) . . ?
N12 Co3 O13 173.5(2) . . ?
N12 Co3 O10 91.4(2) . . ?
O13 Co3 O10 94.05(17) . . ?
N12 Co3 O9 91.6(2) . . ?
O13 Co3 O9 92.79(16) . . ?
O10 Co3 O9 80.08(17) . . ?
N12 Co3 N10 90.0(2) . . ?
O13 Co3 N10 85.15(19) . . ?
O10 Co3 N10 171.79(19) . . ?
O9 Co3 N10 91.79(19) . . ?
N12 Co3 N11 90.3(2) . . ?
O13 Co3 N11 85.93(18) . . ?
O10 Co3 N11 92.3(2) . . ?
O9 Co3 N11 172.2(2) . . ?
N10 Co3 N11 95.8(2) . . ?
N12 Co3 Co4 106.44(19) . . ?
O13 Co3 Co4 80.01(11) . . ?
O10 Co3 Co4 41.81(13) . . ?
O9 Co3 Co4 42.51(12) . . ?
N10 Co3 Co4 130.20(14) . . ?
N11 Co3 Co4 129.72(16) . . ?
O1W Co4 O10 109.0(2) . . ?
O1W Co4 O9 106.4(2) . . ?
O10 Co4 O9 76.34(17) . . ?
O1W Co4 O14 154.9(2) . . ?
O10 Co4 O14 91.64(17) . . ?
O9 Co4 O14 91.87(16) . . ?
O1W Co4 O11 86.6(3) . . ?
O10 Co4 O11 151.7(2) . . ?
O9 Co4 O11 76.6(2) . . ?
O14 Co4 O11 81.1(3) . . ?
O1W Co4 O12 86.9(3) . . ?
O10 Co4 O12 76.8(2) . . ?
O9 Co4 O12 152.7(2) . . ?
O14 Co4 O12 84.0(2) . . ?
O11 Co4 O12 128.9(3) . . ?
O1W Co4 Co3 126.27(19) . . ?
O10 Co4 Co3 40.07(12) . . ?
O9 Co4 Co3 40.22(11) . . ?
O14 Co4 Co3 78.71(11) . . ?
O11 Co4 Co3 111.63(17) . . ?
O12 Co4 Co3 112.81(18) . . ?
C10 N1 C9 107.6(5) . . ?
C10 N1 Co1 119.3(5) . . ?
C9 N1 Co1 112.1(4) . . ?
C12 N2 C13 107.7(6) . . ?
C12 N2 Co1 119.6(5) . . ?
C13 N2 Co1 112.2(4) . . ?
N4 N3 Co1 115.8(5) . . ?
N5 N4 N3 176.3(9) . . ?
N7 N6 Co2 138.6(6) . . ?
N6 N7 N8 172.0(11) . . ?
O8 N9 O7 123.6(7) . . ?
O8 N9 C26 118.5(7) . . ?
O7 N9 C26 117.6(7) . . ?
C39 N10 C38 107.8(5) . . ?
C39 N10 Co3 117.5(4) . . ?
C38 N10 Co3 113.2(4) . . ?
C41 N11 C42 107.1(5) . . ?
C41 N11 Co3 117.7(4) . . ?
C42 N11 Co3 113.5(4) . . ?
N13 N12 Co3 116.6(5) . . ?
N14 N13 N12 176.0(8) . . ?
O15 N15 O16 123.5(7) . . ?
O15 N15 C55 119.4(7) . . ?
O16 N15 C55 117.1(7) . . ?
C8 O1 Co1 121.4(4) . . ?
C8 O1 Co2 115.5(4) . . ?
Co1 O1 Co2 97.79(17) . . ?
C19 O2 Co1 123.0(4) . . ?
C19 O2 Co2 116.1(4) . . ?
Co1 O2 Co2 98.51(17) . . ?
C3 O3 C2 117.2(9) . . ?
C3 O3 C2X 116.8(9) . . ?
C3 O3 Co2 109.4(4) . . ?
C2 O3 Co2 131.7(9) . . ?
C2X O3 Co2 123.9(10) . . ?
C18 O4 C20 119.3(7) . . ?
C18 O4 Co2 110.0(4) . . ?
C20 O4 Co2 129.0(6) . . ?
C22 O5 Co1 128.6(4) . . ?
C22 O6 Co2 127.3(4) . . ?
C37 O9 Co3 123.0(4) . . ?
C37 O9 Co4 113.8(4) . . ?
Co3 O9 Co4 97.27(18) . . ?
C48 O10 Co3 124.4(4) . . ?
C48 O10 Co4 115.6(4) . . ?
Co3 O10 Co4 98.12(19) . . ?
C32 O11 C31 122.9(8) . . ?
C32 O11 Co4 110.0(4) . . ?
C31 O11 Co4 127.0(6) . . ?
C47 O12 C49 115.8(7) . . ?
C47 O12 Co4 108.8(4) . . ?
C49 O12 Co4 135.1(6) . . ?
C51 O13 Co3 129.5(4) . . ?
C51 O14 Co4 124.8(4) . . ?
O3 C2 C1 114.3(15) . . ?
O3 C2X C1X 118.7(13) . . ?
O3 C3 C4 125.4(7) . . ?
O3 C3 C8 115.3(6) . . ?
C4 C3 C8 119.3(7) . . ?
C3 C4 C5 119.6(8) . . ?
C6 C5 C4 120.5(8) . . ?
C5 C6 C7 121.1(8) . . ?
C8 C7 C6 118.8(7) . . ?
C8 C7 C9 118.0(6) . . ?
C6 C7 C9 123.2(7) . . ?
O1 C8 C7 120.1(6) . . ?
O1 C8 C3 119.1(5) . . ?
C7 C8 C3 120.7(6) . . ?
C7 C9 N1 113.0(6) . . ?
N1 C10 C11 111.4(6) . . ?
C12 C11 C10 112.6(7) . . ?
N2 C12 C11 112.5(6) . . ?
C14 C13 N2 113.8(6) . . ?
C19 C14 C15 118.5(8) . . ?
C19 C14 C13 118.2(6) . . ?
C15 C14 C13 123.1(7) . . ?
C16 C15 C14 120.3(8) . . ?
C17 C16 C15 120.9(8) . . ?
C16 C17 C18 120.1(8) . . ?
O4 C18 C17 125.1(7) . . ?
O4 C18 C19 115.4(6) . . ?
C17 C18 C19 119.5(8) . . ?
C14 C19 O2 120.2(6) . . ?
C14 C19 C18 120.6(6) . . ?
O2 C19 C18 119.1(6) . . ?
O4 C20 C21 112.9(8) . . ?
O6 C22 O5 125.8(5) . . ?
O6 C22 C23 117.9(5) . . ?
O5 C22 C23 116.3(5) . . ?
C28 C23 C24 118.9(5) . . ?
C28 C23 C22 121.7(5) . . ?
C24 C23 C22 119.4(5) . . ?
C25 C24 C23 119.8(6) . . ?
C24 C25 C26 120.0(6) . . ?
C25 C26 C27 123.0(6) . . ?
C25 C26 N9 116.0(6) . . ?
C27 C26 N9 121.0(6) . . ?
C26 C27 C28 115.7(5) . . ?
C26 C27 C29 125.8(6) . . ?
C28 C27 C29 118.5(6) . . ?
C23 C28 C27 122.4(5) . . ?
O11 C31 C30 104.3(8) . . ?
O11 C32 C33 125.1(7) . . ?
O11 C32 C37 114.7(6) . . ?
C33 C32 C37 120.2(7) . . ?
C32 C33 C34 119.8(7) . . ?
C35 C34 C33 120.7(8) . . ?
C34 C35 C36 119.9(7) . . ?
C35 C36 C37 119.8(6) . . ?
C35 C36 C38 123.9(6) . . ?
C37 C36 C38 116.3(6) . . ?
O9 C37 C32 119.8(6) . . ?
O9 C37 C36 120.6(6) . . ?
C32 C37 C36 119.6(6) . . ?
N10 C38 C36 111.7(5) . . ?
N10 C39 C40 112.2(6) . . ?
C39 C40 C41 112.8(6) . . ?
N11 C41 C40 113.0(5) . . ?
N11 C42 C43 113.9(5) . . ?
C48 C43 C44 119.0(7) . . ?
C48 C43 C42 119.3(6) . . ?
C44 C43 C42 121.6(7) . . ?
C45 C44 C43 120.0(8) . . ?
C44 C45 C46 120.4(8) . . ?
C47 C46 C45 119.8(8) . . ?
C46 C47 O12 124.3(7) . . ?
C46 C47 C48 120.8(7) . . ?
O12 C47 C48 114.9(6) . . ?
O10 C48 C43 120.9(6) . . ?
O10 C48 C47 119.2(6) . . ?
C43 C48 C47 120.0(6) . . ?
C50 C49 O12 110.1(8) . . ?
O14 C51 O13 126.6(5) . . ?
O14 C51 C52 118.7(5) . . ?
O13 C51 C52 114.7(5) . . ?
C57 C52 C53 120.6(6) . . ?
C57 C52 C51 119.8(5) . . ?
C53 C52 C51 119.6(5) . . ?
C54 C53 C52 119.0(6) . . ?
C53 C54 C55 119.6(6) . . ?
C54 C55 C56 124.1(6) . . ?
C54 C55 N15 115.6(6) . . ?
C56 C55 N15 120.3(6) . . ?
C55 C56 C57 114.6(6) . . ?
C55 C56 C58 127.8(6) . . ?
C57 C56 C58 117.6(6) . . ?
C52 C57 C56 122.1(6) . . ?
O23A Cl1 O24A 112.2(9) . . ?
O22B Cl1 O21 135.7(9) . . ?
O23A Cl1 O21 104.5(8) . . ?
O24A Cl1 O21 111.5(6) . . ?
O23A Cl1 O22A 113.8(9) . . ?
O24A Cl1 O22A 112.0(8) . . ?
O21 Cl1 O22A 102.1(8) . . ?
O22B Cl1 O23B 109.1(11) . . ?
O21 Cl1 O23B 102.1(10) . . ?
O22B Cl1 O24B 104.1(12) . . ?
O21 Cl1 O24B 100.1(11) . . ?
O23B Cl1 O24B 100.6(13) . . ?
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 N3 1.930(5) . ?
Co1 O2 1.936(4) . ?
Co1 O5 1.952(4) . ?
Co1 O1 1.959(4) . ?
Co1 N1 1.970(5) . ?
Co1 N2 1.989(5) . ?
Co2 N6 1.987(6) . ?
Co2 O1 2.030(4) . ?
Co2 O2 2.031(4) . ?
Co2 O6 2.058(4) . ?
Co2 O3 2.275(5) . ?
Co2 O4 2.279(5) . ?
Co3 N12 1.919(5) . ?
Co3 O13 1.935(4) . ?
Co3 O10 1.944(4) . ?
Co3 O9 1.946(4) . ?
Co3 N10 1.984(5) . ?
Co3 N11 1.994(5) . ?
Co3 Co4 2.9892(11) . ?
Co4 O1W 1.997(5) . ?
Co4 O10 2.013(4) . ?
Co4 O9 2.036(4) . ?
Co4 O14 2.078(4) . ?
Co4 O11 2.195(7) . ?
Co4 O12 2.239(6) . ?
N1 C10 1.478(9) . ?
N1 C9 1.510(9) . ?
N2 C12 1.469(9) . ?
N2 C13 1.500(9) . ?
N3 N4 1.169(8) . ?
N4 N5 1.159(10) . ?
N6 N7 1.144(9) . ?
N7 N8 1.149(11) . ?
N9 O8 1.208(8) . ?
N9 O7 1.227(9) . ?
N9 C26 1.481(9) . ?
N10 C39 1.490(7) . ?
N10 C38 1.493(8) . ?
N11 C41 1.473(8) . ?
N11 C42 1.484(9) . ?
N12 N13 1.175(8) . ?
N13 N14 1.136(10) . ?
N15 O15 1.207(9) . ?
N15 O16 1.223(8) . ?
N15 C55 1.481(8) . ?
O1 C8 1.367(7) . ?
O2 C19 1.365(7) . ?
O3 C3 1.368(8) . ?
O3 C2 1.466(17) . ?
O3 C2X 1.502(17) . ?
O4 C18 1.370(9) . ?
O4 C20 1.404(10) . ?
O5 C22 1.280(7) . ?
O6 C22 1.249(7) . ?
O9 C37 1.334(7) . ?
O10 C48 1.345(7) . ?
O11 C32 1.369(9) . ?
O11 C31 1.449(10) . ?
O12 C47 1.397(10) . ?
O12 C49 1.469(10) . ?
O13 C51 1.278(7) . ?
O14 C51 1.242(7) . ?
C1 C2 1.64(3) . ?
C2X C1X 1.53(3) . ?
C3 C4 1.380(10) . ?
C3 C8 1.396(10) . ?
C4 C5 1.393(12) . ?
C5 C6 1.354(13) . ?
C6 C7 1.385(11) . ?
C7 C8 1.379(9) . ?
C7 C9 1.493(11) . ?
C10 C11 1.527(12) . ?
C11 C12 1.507(12) . ?
C13 C14 1.455(10) . ?
C14 C19 1.360(9) . ?
C14 C15 1.425(10) . ?
C15 C16 1.367(12) . ?
C16 C17 1.364(12) . ?
C17 C18 1.382(10) . ?
C18 C19 1.414(10) . ?
C20 C21 1.461(15) . ?
C22 C23 1.481(8) . ?
C23 C28 1.389(8) . ?
C23 C24 1.401(8) . ?
C24 C25 1.354(9) . ?
C25 C26 1.377(9) . ?
C26 C27 1.389(8) . ?
C27 C28 1.392(8) . ?
C27 C29 1.515(8) . ?
C30 C31 1.516(12) . ?
C32 C33 1.380(11) . ?
C32 C37 1.388(9) . ?
C33 C34 1.394(12) . ?
C34 C35 1.369(11) . ?
C35 C36 1.393(10) . ?
C36 C37 1.401(9) . ?
C36 C38 1.507(9) . ?
C39 C40 1.492(10) . ?
C40 C41 1.529(11) . ?
C42 C43 1.495(10) . ?
C43 C48 1.365(9) . ?
C43 C44 1.410(10) . ?
C44 C45 1.375(12) . ?
C45 C46 1.378(12) . ?
C46 C47 1.357(10) . ?
C47 C48 1.402(9) . ?
C49 C50 1.383(11) . ?
C51 C52 1.493(8) . ?
C52 C57 1.385(8) . ?
C52 C53 1.394(8) . ?
C53 C54 1.368(9) . ?
C54 C55 1.380(9) . ?
C55 C56 1.400(9) . ?
C56 C57 1.404(8) . ?
C56 C58 1.496(10) . ?
O21 Cl1 1.394(7) . ?
Cl1 O22B 1.285(12) . ?
Cl1 O23A 1.362(10) . ?
Cl1 O24A 1.379(8) . ?
Cl1 O22A 1.421(10) . ?
Cl1 O23B 1.458(14) . ?
Cl1 O24B 1.491(14) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O24A 0.98 2.11 3.026(11) 154.3 .
N1 H1N O23B 0.98 2.21 3.09(2) 149.9 .
N2 H2N O16 0.98 2.20 3.111(7) 153.5 4_566
N10 H10N O8 0.98 2.45 3.382(9) 158.2 4_665
N11 H11N N8 0.98 2.26 3.144(12) 150.0 .
C1 H1A N8 0.96 2.59 3.43(2) 146.3 .
C1 H1B O3W 0.96 2.40 3.10(3) 129.4 .
C1 H1C O2W 0.96 2.36 3.30(2) 166.7 4_666
C1X H1X3 O6 0.96 2.52 3.236(18) 131.2 .
C30 H30B O14 0.96 2.60 3.412(10) 142.0 .
C31 H31A O21 0.97 2.52 3.157(13) 123.6 1_554
C31 H31A O24B 0.97 2.53 3.20(3) 125.5 1_554
C46 H46 O7 0.93 2.61 3.475(11) 154.5 3_656
C46 H46 O8 0.93 2.65 3.336(10) 131.2 3_656
