#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:31:08 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062677.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_7062677
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            'C54 H64 Cl Co4 N15 O18'
_chemical_formula_weight         1482.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                111.862(12)
_cell_angle_beta                 91.69(2)
_cell_angle_gamma                90.834(15)
_cell_formula_units_Z            2
_cell_length_a                   10.671(9)
_cell_length_b                   16.864(14)
_cell_length_c                   19.112(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3189(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89831
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.910
_exptl_absorpt_coefficient_mu    1.145
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             1524
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         11254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+6.5059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8391
_reflns_number_total             11254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02890a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7062677--7062678.cif.'
_cod_database_code               7062677
_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, -y, -z'
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 0.39481(7) -0.14123(4) 0.17972(4) 0.0351(2) Uani 1 1 d . . . . .
Co2 Co 0.39672(7) -0.13492(4) 0.34016(4) 0.0371(2) Uani 1 1 d . . . . .
Co3 Co 0.51716(8) 0.58527(4) 0.80575(4) 0.0407(2) Uani 1 1 d . . . . .
Co4 Co 0.66289(8) 0.73854(4) 0.80327(4) 0.0404(2) Uani 1 1 d . . . . .
N1 N 0.2821(5) -0.0852(3) 0.1277(3) 0.0435(12) Uani 1 1 d . . . . .
N2 N 0.5325(5) -0.1588(3) 0.1076(3) 0.0469(13) Uani 1 1 d . . . . .
N3 N 0.3223(6) -0.2513(3) 0.1170(3) 0.0588(15) Uani 1 1 d . . . . .
N4 N 0.2987(5) -0.3003(3) 0.1460(3) 0.0595(15) Uani 1 1 d . . . . .
N5 N 0.2733(8) -0.3507(4) 0.1714(5) 0.111(3) Uani 1 1 d . . . . .
N6 N 0.3506(5) -0.2227(3) 0.3885(3) 0.0520(10) Uani 1 1 d . . . . .
N7 N 0.4153(6) -0.2738(3) 0.3840(3) 0.0520(10) Uani 1 1 d . . . . .
N8 N 0.4817(8) -0.3324(4) 0.3829(4) 0.098(2) Uani 1 1 d . . . . .
N9 N 0.8528(5) 0.2898(3) 0.3672(4) 0.0576(15) Uani 1 1 d . . . . .
N10 N 0.4044(5) 0.5015(3) 0.7275(3) 0.0510(14) Uani 1 1 d . . . . .
N11 N 0.5497(6) 0.5087(3) 0.8620(3) 0.0586(16) Uani 1 1 d . . . . .
N12 N 0.3784(6) 0.6289(3) 0.8706(3) 0.0602(16) Uani 1 1 d . . . . .
N13 N 0.3206(5) 0.6871(4) 0.8666(3) 0.0503(13) Uani 1 1 d . . . . .
N14 N 0.2626(6) 0.7433(5) 0.8662(3) 0.085(2) Uani 1 1 d . . . . .
N15 N 1.0891(6) 0.3159(5) 0.5441(3) 0.0753(19) Uani 1 1 d . . . . .
O1 O 0.2743(3) -0.1291(2) 0.25822(19) 0.0358(9) Uani 1 1 d . . . . .
O2 O 0.4925(4) -0.1892(2) 0.2422(2) 0.0367(9) Uani 1 1 d . . . . .
O3 O 0.2372(4) -0.0555(2) 0.4073(2) 0.0431(10) Uani 1 1 d . . . . .
O4 O 0.5961(4) -0.1466(3) 0.3797(2) 0.0534(11) Uani 1 1 d . . . . .
O5 O 0.4727(3) -0.0292(2) 0.23288(19) 0.0355(9) Uani 1 1 d . . . . .
O6 O 0.4710(4) -0.0134(2) 0.3557(2) 0.0401(9) Uani 1 1 d . . . . .
O7 O 0.8808(5) 0.3111(4) 0.3157(3) 0.0950(19) Uani 1 1 d . . . . .
O8 O 0.8968(6) 0.3248(4) 0.4305(3) 0.102(2) Uani 1 1 d . . . . .
O9 O 0.4994(3) 0.6705(2) 0.7596(2) 0.0373(9) Uani 1 1 d . . . . .
O10 O 0.6316(4) 0.6751(2) 0.8741(2) 0.0446(10) Uani 1 1 d . . . . .
O11 O 0.6312(4) 0.7565(2) 0.6947(2) 0.0485(10) Uani 1 1 d . . . . .
O12 O 0.8450(4) 0.7573(3) 0.8721(3) 0.0631(12) Uani 1 1 d . . . . .
O13 O 0.6528(4) 0.5285(2) 0.7434(2) 0.0417(10) Uani 1 1 d . . . . .
O14 O 0.7658(4) 0.6375(2) 0.7324(2) 0.0484(11) Uani 1 1 d . . . . .
O15 O 1.0676(6) 0.2399(4) 0.5318(3) 0.104(2) Uani 1 1 d . . . . .
O16 O 1.1798(6) 0.3405(4) 0.5205(4) 0.115(2) Uani 1 1 d . . . . .
Cl1 Cl 0.64888(17) 0.88537(9) 0.86585(9) 0.0579(4) Uani 1 1 d . . . . .
C1 C 0.1601(7) -0.0795(5) 0.4569(4) 0.070(2) Uani 1 1 d . . . . .
H1A H 0.210083 -0.107494 0.482872 0.105 Uiso 1 1 calc R U . . .
H1B H 0.093629 -0.117672 0.427965 0.105 Uiso 1 1 calc R U . . .
H1C H 0.124988 -0.029285 0.492911 0.105 Uiso 1 1 calc R U . . .
C2 C 0.1714(5) -0.0234(3) 0.3592(3) 0.0407(14) Uani 1 1 d . . . . .
C3 C 0.0884(6) 0.0419(4) 0.3848(4) 0.0575(18) Uani 1 1 d . . . . .
H3 H 0.075168 0.068707 0.436109 0.069 Uiso 1 1 calc R U . . .
C4 C 0.0244(7) 0.0672(4) 0.3323(5) 0.070(2) Uani 1 1 d . . . . .
H4 H -0.032497 0.111009 0.348826 0.084 Uiso 1 1 calc R U . . .
C5 C 0.0441(6) 0.0287(4) 0.2569(4) 0.0611(19) Uani 1 1 d . . . . .
H5 H 0.000612 0.046569 0.222763 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1293(6) -0.0375(4) 0.2306(3) 0.0469(15) Uani 1 1 d . . . . .
C7 C 0.1948(5) -0.0636(3) 0.2819(3) 0.0355(13) Uani 1 1 d . . . . .
C8 C 0.1491(6) -0.0849(4) 0.1484(4) 0.0528(16) Uani 1 1 d . . . . .
H8A H 0.118919 -0.143459 0.134391 0.063 Uiso 1 1 calc R U . . .
H8B H 0.099533 -0.059118 0.119484 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2846(7) -0.1140(4) 0.0434(3) 0.0588(18) Uani 1 1 d . . . . .
H9A H 0.249768 -0.171842 0.020854 0.071 Uiso 1 1 calc R U . . .
H9B H 0.232003 -0.077430 0.026857 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4146(7) -0.1120(4) 0.0161(4) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.452829 -0.055929 0.043080 0.076 Uiso 1 1 calc R U . . .
H10B H 0.409105 -0.120782 -0.037067 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4974(7) -0.1786(4) 0.0265(3) 0.062(2) Uani 1 1 d . . . . .
H11A H 0.453993 -0.233884 0.005909 0.074 Uiso 1 1 calc R U . . .
H11B H 0.573051 -0.182225 -0.001319 0.074 Uiso 1 1 calc R U . . .
C12 C 0.6257(7) -0.2229(4) 0.1122(4) 0.0594(19) Uani 1 1 d . . . . .
H12A H 0.582352 -0.277432 0.101126 0.071 Uiso 1 1 calc R U . . .
H12B H 0.687248 -0.230695 0.073987 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6920(6) -0.1968(4) 0.1878(4) 0.0535(17) Uani 1 1 d . . . . .
C14 C 0.8229(8) -0.1931(5) 0.1965(5) 0.079(2) Uani 1 1 d . . . . .
H14 H 0.871925 -0.204132 0.154591 0.094 Uiso 1 1 calc R U . . .
C15 C 0.8793(8) -0.1731(6) 0.2670(6) 0.099(3) Uani 1 1 d . . . . .
H15 H 0.966284 -0.170178 0.272953 0.118 Uiso 1 1 calc R U . . .
C16 C 0.8057(7) -0.1574(5) 0.3287(5) 0.078(2) Uani 1 1 d . . . . .
H16 H 0.844094 -0.144645 0.376074 0.093 Uiso 1 1 calc R U . . .
C17 C 0.6773(6) -0.1602(4) 0.3218(4) 0.0491(16) Uani 1 1 d . . . . .
C18 C 0.6193(6) -0.1808(3) 0.2496(3) 0.0410(14) Uani 1 1 d . . . . .
C19 C 0.6424(8) -0.1312(6) 0.4535(4) 0.100(3) Uani 1 1 d . . . . .
H19A H 0.573972 -0.118859 0.487138 0.150 Uiso 1 1 calc R U . . .
H19B H 0.700645 -0.083363 0.469288 0.150 Uiso 1 1 calc R U . . .
H19C H 0.684070 -0.180890 0.454414 0.150 Uiso 1 1 calc R U . . .
C20 C 0.5039(5) 0.0080(3) 0.3027(3) 0.0319(12) Uani 1 1 d . . . . .
C21 C 0.5909(5) 0.0859(3) 0.3211(3) 0.0334(12) Uani 1 1 d . . . . .
C22 C 0.6386(5) 0.1280(3) 0.3944(3) 0.0410(14) Uani 1 1 d . . . . .
H22 H 0.613655 0.110519 0.432729 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7234(6) 0.1961(3) 0.4102(3) 0.0455(15) Uani 1 1 d . . . . .
H23 H 0.756118 0.224937 0.458960 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7580(5) 0.2197(3) 0.3515(3) 0.0417(14) Uani 1 1 d . . . . .
C25 C 0.7086(6) 0.1817(4) 0.2791(3) 0.0469(15) Uani 1 1 d . . . . .
H25 H 0.731743 0.200638 0.241255 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6229(6) 0.1140(3) 0.2644(3) 0.0451(15) Uani 1 1 d . . . . .
H26 H 0.586880 0.087503 0.216130 0.054 Uiso 1 1 calc R U . . .
C27 C 0.7168(8) 0.7985(5) 0.6626(4) 0.080(2) Uani 1 1 d . . . . .
H27A H 0.765517 0.841166 0.702186 0.119 Uiso 1 1 calc R U . . .
H27B H 0.670635 0.825079 0.633783 0.119 Uiso 1 1 calc R U . . .
H27C H 0.771681 0.757254 0.630206 0.119 Uiso 1 1 calc R U . . .
C28 C 0.5517(6) 0.6924(3) 0.6471(3) 0.0437(15) Uani 1 1 d . . . . .
C29 C 0.5323(7) 0.6718(4) 0.5704(4) 0.0550(17) Uani 1 1 d . . . . .
H29 H 0.577681 0.700727 0.546046 0.066 Uiso 1 1 calc R U . . .
C30 C 0.4450(7) 0.6078(4) 0.5297(4) 0.0639(19) Uani 1 1 d . . . . .
H30 H 0.431890 0.594276 0.478133 0.077 Uiso 1 1 calc R U . . .
C31 C 0.3779(6) 0.5645(4) 0.5655(4) 0.0570(17) Uani 1 1 d . . . . .
H31 H 0.319119 0.522230 0.538111 0.068 Uiso 1 1 calc R U . . .
C32 C 0.3979(6) 0.5838(3) 0.6426(3) 0.0461(15) Uani 1 1 d . . . . .
C33 C 0.4834(5) 0.6480(3) 0.6840(3) 0.0390(14) Uani 1 1 d . . . . .
C34 C 0.3242(6) 0.5404(4) 0.6844(4) 0.0550(17) Uani 1 1 d . . . . .
H34A H 0.270698 0.581729 0.719057 0.066 Uiso 1 1 calc R U . . .
H34B H 0.270413 0.496010 0.648534 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3211(7) 0.4438(5) 0.7502(5) 0.077(2) Uani 1 1 d . . . . .
H35A H 0.279322 0.402597 0.705378 0.093 Uiso 1 1 calc R U . . .
H35B H 0.257085 0.477486 0.782186 0.093 Uiso 1 1 calc R U . . .
C36 C 0.3906(9) 0.3962(5) 0.7918(5) 0.087(3) Uani 1 1 d . . . . .
H36A H 0.333660 0.354316 0.798298 0.104 Uiso 1 1 calc R U . . .
H36B H 0.458252 0.365584 0.761234 0.104 Uiso 1 1 calc R U . . .
C37 C 0.4441(8) 0.4532(4) 0.8677(4) 0.080(3) Uani 1 1 d . . . . .
H37A H 0.378550 0.488789 0.896407 0.097 Uiso 1 1 calc R U . . .
H37B H 0.473518 0.418128 0.894890 0.097 Uiso 1 1 calc R U . . .
C38 C 0.6043(9) 0.5555(5) 0.9403(4) 0.076(2) Uani 1 1 d . . . . .
H38A H 0.545942 0.598295 0.968501 0.091 Uiso 1 1 calc R U . . .
H38B H 0.613846 0.515397 0.965481 0.091 Uiso 1 1 calc R U . . .
C39 C 0.7268(9) 0.5978(5) 0.9417(4) 0.072(2) Uani 1 1 d . . . . .
C40 C 0.8347(12) 0.5834(7) 0.9786(6) 0.116(4) Uani 1 1 d . . . . .
H40 H 0.830831 0.544048 1.002048 0.140 Uiso 1 1 calc R U . . .
C41 C 0.9456(13) 0.6261(8) 0.9806(7) 0.148(5) Uani 1 1 d . . . . .
H41 H 1.015691 0.616128 1.005986 0.178 Uiso 1 1 calc R U . . .
C42 C 0.9541(10) 0.6842(6) 0.9451(6) 0.113(3) Uani 1 1 d . . . . .
H42 H 1.029885 0.712790 0.946431 0.136 Uiso 1 1 calc R U . . .
C43 C 0.8498(8) 0.6997(4) 0.9078(4) 0.067(2) Uani 1 1 d . . . . .
C44 C 0.7347(7) 0.6575(4) 0.9068(4) 0.0563(18) Uani 1 1 d . . . . .
C45 C 0.9604(7) 0.7881(6) 0.8538(6) 0.115(4) Uani 1 1 d . . . . .
H45A H 0.944635 0.836724 0.840541 0.173 Uiso 1 1 calc R U . . .
H45B H 0.995851 0.743807 0.812006 0.173 Uiso 1 1 calc R U . . .
H45C H 1.017970 0.804433 0.896668 0.173 Uiso 1 1 calc R U . . .
C46 C 0.7443(5) 0.5606(3) 0.7200(3) 0.0389(13) Uani 1 1 d . . . . .
C47 C 0.8341(5) 0.4958(3) 0.6728(3) 0.0413(14) Uani 1 1 d . . . . .
C48 C 0.9229(5) 0.5194(4) 0.6316(3) 0.0461(15) Uani 1 1 d . . . . .
H48 H 0.926251 0.575108 0.633083 0.055 Uiso 1 1 calc R U . . .
C49 C 1.0059(6) 0.4607(4) 0.5886(4) 0.0563(17) Uani 1 1 d . . . . .
H49 H 1.063647 0.475807 0.559907 0.068 Uiso 1 1 calc R U . . .
C50 C 1.0013(6) 0.3787(4) 0.5891(3) 0.0494(16) Uani 1 1 d . . . . .
C51 C 0.9148(7) 0.3536(4) 0.6282(4) 0.068(2) Uani 1 1 d . . . . .
H51 H 0.911903 0.297627 0.625980 0.081 Uiso 1 1 calc R U . . .
C52 C 0.8312(7) 0.4126(4) 0.6713(4) 0.0599(19) Uani 1 1 d . . . . .
H52 H 0.773149 0.396494 0.699235 0.072 Uiso 1 1 calc R U . . .
H1N H 0.315(6) -0.031(4) 0.148(4) 0.072 Uiso 1 1 d . U . . .
H2N H 0.575(6) -0.111(4) 0.123(4) 0.072 Uiso 1 1 d . U . . .
H10N H 0.444(6) 0.465(4) 0.691(4) 0.072 Uiso 1 1 d . U . . .
H11N H 0.595(7) 0.471(4) 0.834(4) 0.072 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 O5 173.91(19) . . ?
N3 Co1 O2 92.9(2) . . ?
O5 Co1 O2 90.91(16) . . ?
N3 Co1 O1 91.47(19) . . ?
O5 Co1 O1 93.87(15) . . ?
O2 Co1 O1 80.60(16) . . ?
N3 Co1 N2 89.5(2) . . ?
O5 Co1 N2 85.61(18) . . ?
O2 Co1 N2 92.1(2) . . ?
O1 Co1 N2 172.69(19) . . ?
N3 Co1 N1 89.8(2) . . ?
O5 Co1 N1 87.05(18) . . ?
O2 Co1 N1 172.62(18) . . ?
O1 Co1 N1 92.45(19) . . ?
N2 Co1 N1 94.8(2) . . ?
O1 Co2 O2 76.29(16) . . ?
O1 Co2 N6 116.03(19) . . ?
O2 Co2 N6 112.46(18) . . ?
O1 Co2 O6 90.41(15) . . ?
O2 Co2 O6 91.02(14) . . ?
N6 Co2 O6 147.54(18) . . ?
O1 Co2 O4 149.70(15) . . ?
O2 Co2 O4 75.35(16) . . ?
N6 Co2 O4 84.8(2) . . ?
O6 Co2 O4 79.68(16) . . ?
O1 Co2 O3 76.66(15) . . ?
O2 Co2 O3 151.98(14) . . ?
N6 Co2 O3 86.08(19) . . ?
O6 Co2 O3 81.99(15) . . ?
O4 Co2 O3 129.13(16) . . ?
O13 Co3 N12 172.72(19) . . ?
O13 Co3 O9 94.22(15) . . ?
N12 Co3 O9 92.7(2) . . ?
O13 Co3 O10 91.96(17) . . ?
N12 Co3 O10 91.5(2) . . ?
O9 Co3 O10 80.90(17) . . ?
O13 Co3 N10 86.0(2) . . ?
N12 Co3 N10 91.3(3) . . ?
O9 Co3 N10 92.44(19) . . ?
O10 Co3 N10 172.89(18) . . ?
O13 Co3 N11 86.1(2) . . ?
N12 Co3 N11 87.4(2) . . ?
O9 Co3 N11 173.0(2) . . ?
O10 Co3 N11 92.1(2) . . ?
N10 Co3 N11 94.6(2) . . ?
O10 Co4 O9 76.83(16) . . ?
O10 Co4 O14 91.45(16) . . ?
O9 Co4 O14 90.07(16) . . ?
O10 Co4 O11 151.91(16) . . ?
O9 Co4 O11 76.46(15) . . ?
O14 Co4 O11 80.08(16) . . ?
O10 Co4 O12 75.93(18) . . ?
O9 Co4 O12 150.38(16) . . ?
O14 Co4 O12 79.23(18) . . ?
O11 Co4 O12 127.57(17) . . ?
O10 Co4 Cl1 111.26(13) . . ?
O9 Co4 Cl1 117.24(12) . . ?
O14 Co4 Cl1 147.23(12) . . ?
O11 Co4 Cl1 88.73(11) . . ?
O12 Co4 Cl1 83.68(12) . . ?
C8 N1 C9 107.7(5) . . ?
C8 N1 Co1 113.3(4) . . ?
C9 N1 Co1 118.5(4) . . ?
C8 N1 H1N 109(4) . . ?
C9 N1 H1N 109(4) . . ?
Co1 N1 H1N 99(4) . . ?
C11 N2 C12 108.5(5) . . ?
C11 N2 Co1 118.0(4) . . ?
C12 N2 Co1 113.2(4) . . ?
C11 N2 H2N 107(5) . . ?
C12 N2 H2N 104(5) . . ?
Co1 N2 H2N 105(5) . . ?
N4 N3 Co1 117.9(4) . . ?
N5 N4 N3 177.0(7) . . ?
N7 N6 Co2 118.9(5) . . ?
N6 N7 N8 175.0(7) . . ?
O8 N9 O7 122.5(6) . . ?
O8 N9 C24 119.5(6) . . ?
O7 N9 C24 117.9(6) . . ?
C34 N10 C35 107.1(5) . . ?
C34 N10 Co3 113.8(4) . . ?
C35 N10 Co3 118.6(5) . . ?
C34 N10 H10N 100(5) . . ?
C35 N10 H10N 101(5) . . ?
Co3 N10 H10N 114(5) . . ?
C37 N11 C38 107.6(5) . . ?
C37 N11 Co3 117.8(5) . . ?
C38 N11 Co3 113.0(4) . . ?
C37 N11 H11N 99(5) . . ?
C38 N11 H11N 115(5) . . ?
Co3 N11 H11N 104(5) . . ?
N13 N12 Co3 120.2(4) . . ?
N14 N13 N12 176.6(7) . . ?
O16 N15 O15 122.6(7) . . ?
O16 N15 C50 118.9(7) . . ?
O15 N15 C50 118.5(7) . . ?
C7 O1 Co1 122.5(3) . . ?
C7 O1 Co2 114.3(3) . . ?
Co1 O1 Co2 98.34(17) . . ?
C18 O2 Co1 122.0(3) . . ?
C18 O2 Co2 115.9(3) . . ?
Co1 O2 Co2 97.68(16) . . ?
C2 O3 C1 114.7(5) . . ?
C2 O3 Co2 107.1(3) . . ?
C1 O3 Co2 124.9(4) . . ?
C17 O4 C19 120.5(6) . . ?
C17 O4 Co2 110.5(4) . . ?
C19 O4 Co2 128.5(4) . . ?
C20 O5 Co1 129.7(3) . . ?
C20 O6 Co2 123.6(3) . . ?
C33 O9 Co3 121.9(3) . . ?
C33 O9 Co4 113.6(3) . . ?
Co3 O9 Co4 97.60(17) . . ?
C44 O10 Co3 122.5(4) . . ?
C44 O10 Co4 115.3(4) . . ?
Co3 O10 Co4 97.29(18) . . ?
C28 O11 C27 118.9(5) . . ?
C28 O11 Co4 110.0(3) . . ?
C27 O11 Co4 125.5(4) . . ?
C43 O12 C45 118.6(6) . . ?
C43 O12 Co4 110.1(4) . . ?
C45 O12 Co4 124.5(5) . . ?
C46 O13 Co3 129.3(3) . . ?
C46 O14 Co4 124.9(4) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O3 123.0(5) . . ?
C3 C2 C7 121.6(6) . . ?
O3 C2 C7 115.4(5) . . ?
C2 C3 C4 118.6(6) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.5(6) . . ?
C7 C6 C8 117.8(5) . . ?
C5 C6 C8 122.6(6) . . ?
O1 C7 C6 120.9(5) . . ?
O1 C7 C2 120.3(5) . . ?
C6 C7 C2 118.6(5) . . ?
N1 C8 C6 113.6(5) . . ?
N1 C8 H8A 108.8 . . ?
C6 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C6 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 N1 112.5(5) . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 113.2(6) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C10 112.1(5) . . ?
N2 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 N2 113.0(5) . . ?
C13 C12 H12A 109.0 . . ?
N2 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
N2 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 120.0(7) . . ?
C18 C13 C12 117.4(6) . . ?
C14 C13 C12 122.4(7) . . ?
C15 C14 C13 120.1(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.5(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 121.6(8) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 O4 125.8(7) . . ?
C16 C17 C18 119.0(7) . . ?
O4 C17 C18 115.1(5) . . ?
O2 C18 C13 121.2(6) . . ?
O2 C18 C17 118.9(5) . . ?
C13 C18 C17 119.7(6) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 O5 126.9(5) . . ?
O6 C20 C21 118.3(5) . . ?
O5 C20 C21 114.8(4) . . ?
C26 C21 C22 120.4(5) . . ?
C26 C21 C20 119.6(5) . . ?
C22 C21 C20 120.0(5) . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 118.1(5) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C25 C24 C23 123.4(5) . . ?
C25 C24 N9 118.2(5) . . ?
C23 C24 N9 118.4(5) . . ?
C24 C25 C26 117.7(5) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C21 C26 C25 120.4(5) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
O11 C27 H27A 109.5 . . ?
O11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 O11 126.1(5) . . ?
C29 C28 C33 119.9(6) . . ?
O11 C28 C33 114.0(5) . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 C34 117.8(5) . . ?
C31 C32 C34 122.1(6) . . ?
O9 C33 C32 120.8(5) . . ?
O9 C33 C28 119.6(5) . . ?
C32 C33 C28 119.5(5) . . ?
N10 C34 C32 113.3(5) . . ?
N10 C34 H34A 108.9 . . ?
C32 C34 H34A 108.9 . . ?
N10 C34 H34B 108.9 . . ?
C32 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
N10 C35 C36 113.4(6) . . ?
N10 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N10 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 113.6(6) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
N11 C37 C36 112.3(6) . . ?
N11 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
N11 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 N11 113.4(6) . . ?
C39 C38 H38A 108.9 . . ?
N11 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
N11 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C44 118.4(9) . . ?
C40 C39 C38 123.2(8) . . ?
C44 C39 C38 118.3(7) . . ?
C41 C40 C39 121.3(9) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.4(10) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 120.0(10) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
O12 C43 C42 125.7(8) . . ?
O12 C43 C44 114.2(6) . . ?
C42 C43 C44 120.0(8) . . ?
O10 C44 C39 119.5(7) . . ?
O10 C44 C43 120.6(6) . . ?
C39 C44 C43 119.8(7) . . ?
O12 C45 H45A 109.5 . . ?
O12 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O12 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O14 C46 O13 127.3(5) . . ?
O14 C46 C47 118.5(5) . . ?
O13 C46 C47 114.2(5) . . ?
C52 C47 C48 119.4(5) . . ?
C52 C47 C46 120.6(5) . . ?
C48 C47 C46 120.0(5) . . ?
C49 C48 C47 120.5(6) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 118.6(6) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C51 C50 C49 122.2(6) . . ?
C51 C50 N15 118.6(6) . . ?
C49 C50 N15 119.2(6) . . ?
C50 C51 C52 119.3(6) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C51 C52 C47 120.1(6) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
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 1.931(5) . ?
Co1 O5 1.940(4) . ?
Co1 O2 1.959(4) . ?
Co1 O1 1.960(4) . ?
Co1 N2 1.993(5) . ?
Co1 N1 1.998(5) . ?
Co2 O1 2.041(4) . ?
Co2 O2 2.062(4) . ?
Co2 N6 2.077(5) . ?
Co2 O6 2.098(4) . ?
Co2 O4 2.273(5) . ?
Co2 O3 2.292(4) . ?
Co3 O13 1.930(4) . ?
Co3 N12 1.931(5) . ?
Co3 O9 1.954(4) . ?
Co3 O10 1.968(4) . ?
Co3 N10 1.987(6) . ?
Co3 N11 1.993(5) . ?
Co4 O10 2.046(4) . ?
Co4 O9 2.050(4) . ?
Co4 O14 2.090(4) . ?
Co4 O11 2.223(4) . ?
Co4 O12 2.265(5) . ?
Co4 Cl1 2.324(2) . ?
N1 C8 1.484(8) . ?
N1 C9 1.501(7) . ?
N1 H1N 0.91(7) . ?
N2 C11 1.494(8) . ?
N2 C12 1.504(8) . ?
N2 H2N 0.86(7) . ?
N3 N4 1.182(7) . ?
N4 N5 1.157(8) . ?
N6 N7 1.092(7) . ?
N7 N8 1.218(8) . ?
N9 O8 1.208(7) . ?
N9 O7 1.212(7) . ?
N9 C24 1.480(7) . ?
N10 C34 1.490(8) . ?
N10 C35 1.496(8) . ?
N10 H10N 0.87(7) . ?
N11 C37 1.486(9) . ?
N11 C38 1.503(9) . ?
N11 H11N 0.84(7) . ?
N12 N13 1.192(7) . ?
N13 N14 1.142(8) . ?
N15 O16 1.211(8) . ?
N15 O15 1.231(8) . ?
N15 C50 1.462(8) . ?
O1 C7 1.350(6) . ?
O2 C18 1.356(7) . ?
O3 C2 1.405(7) . ?
O3 C1 1.435(7) . ?
O4 C17 1.379(7) . ?
O4 C19 1.408(8) . ?
O5 C20 1.276(6) . ?
O6 C20 1.254(6) . ?
O9 C33 1.356(6) . ?
O10 C44 1.339(8) . ?
O11 C28 1.383(7) . ?
O11 C27 1.432(7) . ?
O12 C43 1.379(8) . ?
O12 C45 1.431(9) . ?
O13 C46 1.280(6) . ?
O14 C46 1.244(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.375(8) . ?
C2 C7 1.409(8) . ?
C3 C4 1.393(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(8) . ?
C6 C8 1.498(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.501(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.507(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.496(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.377(8) . ?
C13 C14 1.399(10) . ?
C14 C15 1.379(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.412(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.521(7) . ?
C21 C26 1.385(7) . ?
C21 C22 1.390(7) . ?
C22 C23 1.387(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(8) . ?
C25 C26 1.391(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.383(8) . ?
C28 C33 1.412(7) . ?
C29 C30 1.394(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(8) . ?
C32 C34 1.499(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.510(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.500(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.475(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.403(12) . ?
C39 C44 1.403(9) . ?
C40 C41 1.368(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.388(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.384(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.407(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.508(7) . ?
C47 C52 1.392(8) . ?
C47 C48 1.395(8) . ?
C48 C49 1.378(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.361(9) . ?
C51 C52 1.386(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
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
C1 H1A N6 0.96 2.63 3.102(9) 110.8 .
C25 H25 N14 0.93 2.56 3.472(9) 165.9 2_666
C36 H36B N8 0.97 2.70 3.436(12) 133.2 2_656
C45 H45B O7 0.96 2.66 3.541(13) 152.4 2_766
N1 H1N Cl1 0.91(7) 2.59(7) 3.395(6) 147(5) 2_666
N10 H10N N8 0.87(7) 2.32(7) 3.137(9) 157(6) 2_656
N11 H11N N5 0.84(7) 2.45(7) 3.166(10) 143(6) 2_656
