#------------------------------------------------------------------------------
#$Date: 2023-07-18 00:55:34 +0300 (Tue, 18 Jul 2023) $
#$Revision: 285250 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131897.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_7131897
loop_
_publ_author_name
'Milichko, Valentin'
'Kulachenkov, Nikita'
'Orlioglo, Bogdan'
'Vasilyev, Evgene S.'
'Povarov, Svyatoslav'
'Agafontsev, Alexander'
'Bachinin, Semen'
'Shipilovskikh, Sergei'
'Lunev, Artem'
'Samsonenko, Denis G.'
'Fedin, Vladimir P.'
'Kovalenko, Konstantin A.'
_publ_section_title
;
 Metal-mediated tunability of MOF-based optical modulator
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02180G
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C40 H44 Co N4 O5'
_chemical_formula_weight         719.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.8388(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6588(3)
_cell_length_b                   9.30808(16)
_cell_length_c                   28.8554(6)
_cell_measurement_reflns_used    16253
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.10
_cell_volume                     3649.56(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            33497
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.676
_diffrn_reflns_theta_min         2.128
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.048(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         18794
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0325
_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)+(0.0452P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                16747
_reflns_number_total             18794
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9594° 
around [0.00 -0.00 1.00] (reciprocal) or [0.21 0.00 0.98] (direct)
;
_cod_data_source_file            d3cc02180g2.cif
_cod_data_source_block           bog098
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7131897
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.950
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 -0.24401(4) 0.29616(5) 0.31263(2) 0.01266(13) Uani 1 1 d . . . . .
Co2 Co 0.27883(4) 0.73170(5) 0.19319(2) 0.01395(13) Uani 1 1 d . . . . .
O1M O -0.2237(2) 0.1718(3) 0.37233(10) 0.0193(7) Uani 1 1 d D . . . .
H11M H -0.250(3) 0.096(3) 0.3808(15) 0.023 Uiso 1 1 d D U . . .
H12M H -0.231(3) 0.237(4) 0.3922(12) 0.023 Uiso 1 1 d D U . . .
O2M O 0.2519(2) 0.8624(3) 0.13584(10) 0.0200(7) Uani 1 1 d D . . . .
H21M H 0.242(3) 0.805(4) 0.1133(11) 0.024 Uiso 1 1 d D U . . .
H22M H 0.276(3) 0.940(3) 0.1267(14) 0.024 Uiso 1 1 d D U . . .
O1A O -0.2562(2) 0.3693(3) 0.24165(10) 0.0181(7) Uani 1 1 d . . . . .
O2A O -0.23956(19) 0.1368(3) 0.25544(9) 0.0164(6) Uani 1 1 d . . . . .
C1A C -0.2443(3) 0.2430(5) 0.22774(13) 0.0143(9) Uani 1 1 d . . . . .
C2A C -0.4112(3) 0.2652(5) 0.15066(15) 0.0276(12) Uani 1 1 d . . . . .
H2AA H -0.427835 0.364172 0.141281 0.041 Uiso 1 1 calc R U . . .
H2AB H -0.418454 0.253243 0.183874 0.041 Uiso 1 1 calc R U . . .
H2AC H -0.455419 0.198642 0.132469 0.041 Uiso 1 1 calc R U . . .
C3A C -0.3066(3) 0.2340(5) 0.14199(14) 0.0203(9) Uani 1 1 d . . . . .
C4A C -0.2301(3) 0.2194(5) 0.17752(14) 0.0164(9) Uani 1 1 d . . . . .
C5A C -0.1360(3) 0.1901(4) 0.16596(14) 0.0179(10) Uani 1 1 d . . . . .
H5A H -0.083559 0.178132 0.189923 0.021 Uiso 1 1 calc R U . . .
C6A C -0.1181(3) 0.1783(4) 0.12022(15) 0.0203(10) Uani 1 1 d . . . . .
C7A C -0.1987(3) 0.1979(4) 0.08633(14) 0.0214(10) Uani 1 1 d . . . . .
C8A C -0.1802(3) 0.1885(5) 0.03537(14) 0.0318(12) Uani 1 1 d . . . . .
H8AA H -0.199999 0.279746 0.019474 0.038 Uiso 1 1 calc R U . . .
H8AB H -0.220712 0.110303 0.020072 0.038 Uiso 1 1 calc R U . . .
C9A C -0.0719(3) 0.1594(5) 0.03084(16) 0.0300(11) Uani 1 1 d . . . . .
H9A H -0.053832 0.155448 -0.001863 0.036 Uiso 1 1 calc R U . . .
C10A C -0.0080(3) 0.2646(5) 0.06405(15) 0.0388(14) Uani 1 1 d . . . . .
H10A H 0.060439 0.277005 0.056297 0.047 Uiso 1 1 calc R U . . .
H10B H -0.039707 0.358159 0.069082 0.047 Uiso 1 1 calc R U . . .
C11A C -0.0202(3) 0.1516(5) 0.10227(15) 0.0255(11) Uani 1 1 d . . . . .
H11A H 0.037124 0.139995 0.126448 0.031 Uiso 1 1 calc R U . . .
C12A C -0.0307(3) 0.0347(5) 0.06272(16) 0.0297(11) Uani 1 1 d . . . . .
C11B C -0.4092(3) 0.8017(5) 0.50994(13) 0.0191(9) Uani 1 1 d . . . . .
H11B H -0.425503 0.710243 0.525646 0.023 Uiso 1 1 calc R U . . .
N1A N -0.2902(2) 0.2235(4) 0.09654(12) 0.0236(8) Uani 1 1 d . . . . .
O1B O -0.25097(19) 0.4923(3) 0.34470(9) 0.0167(6) Uani 1 1 d . . . . .
O2B O -0.2501(8) 0.410(2) 0.4171(7) 0.026(3) Uani 0.5 1 d . U P A 1
O3B O -0.2885(8) 0.404(2) 0.4132(6) 0.022(3) Uani 0.5 1 d . U P A 2
C1B C -0.2702(3) 0.5067(5) 0.38613(16) 0.0210(10) Uani 1 1 d . U . . .
C2B C -0.2431(3) 0.7993(5) 0.33436(14) 0.0261(10) Uani 1 1 d . . . . .
H2BA H -0.237279 0.901169 0.326530 0.039 Uiso 1 1 calc R U . . .
H2BB H -0.287453 0.751642 0.310290 0.039 Uiso 1 1 calc R U . . .
H2BC H -0.178059 0.754018 0.336092 0.039 Uiso 1 1 calc R U . . .
C3B C -0.2836(3) 0.7856(5) 0.38045(13) 0.0168(9) Uani 1 1 d . . . . .
C4B C -0.2976(3) 0.6550(4) 0.40341(14) 0.0138(9) Uani 1 1 d . . . . .
C5B C -0.3366(3) 0.6595(5) 0.44569(15) 0.0178(10) Uani 1 1 d . . . . .
H5B H -0.346220 0.572067 0.461594 0.021 Uiso 1 1 calc R U . . .
C6B C -0.3620(3) 0.7865(5) 0.46538(14) 0.0172(9) Uani 1 1 d . . . . .
C7B C -0.3437(3) 0.9135(4) 0.44141(15) 0.0173(10) Uani 1 1 d . . . . .
C8B C -0.3664(3) 1.0551(5) 0.46350(15) 0.0253(11) Uani 1 1 d . . . . .
H8BA H -0.411748 1.111544 0.441602 0.030 Uiso 1 1 calc R U . . .
H8BB H -0.304899 1.110931 0.470328 0.030 Uiso 1 1 calc R U . . .
C9B C -0.4139(3) 1.0289(5) 0.50893(14) 0.0246(11) Uani 1 1 d . . . . .
H9B H -0.434744 1.117838 0.524720 0.029 Uiso 1 1 calc R U . . .
C10B C -0.4949(3) 0.9121(5) 0.50045(17) 0.0274(11) Uani 1 1 d . . . . .
H10C H -0.527920 0.909819 0.468292 0.033 Uiso 1 1 calc R U . . .
H10D H -0.543106 0.910995 0.523828 0.033 Uiso 1 1 calc R U . . .
C12B C -0.3551(3) 0.9188(4) 0.54168(14) 0.0220(10) Uani 1 1 d . . . . .
C13A C -0.0955(3) -0.0944(5) 0.06812(17) 0.0359(12) Uani 1 1 d . . . . .
H13A H -0.061868 -0.161317 0.090635 0.054 Uiso 1 1 calc R U . . .
H13B H -0.109287 -0.142547 0.037947 0.054 Uiso 1 1 calc R U . . .
H13C H -0.157537 -0.063250 0.079274 0.054 Uiso 1 1 calc R U . . .
C13B C -0.2430(3) 0.9224(5) 0.54611(16) 0.0279(11) Uani 1 1 d . . . . .
H13D H -0.219558 1.005784 0.564762 0.042 Uiso 1 1 calc R U . . .
H13E H -0.220334 0.929338 0.515049 0.042 Uiso 1 1 calc R U . . .
H13F H -0.217121 0.834234 0.561382 0.042 Uiso 1 1 calc R U . . .
C14A C 0.0697(3) -0.0156(6) 0.04982(17) 0.0417(14) Uani 1 1 d . . . . .
H14A H 0.098083 -0.084260 0.073183 0.062 Uiso 1 1 calc R U . . .
H14B H 0.113700 0.067337 0.048828 0.062 Uiso 1 1 calc R U . . .
H14C H 0.061701 -0.061950 0.019177 0.062 Uiso 1 1 calc R U . . .
C14B C -0.3890(4) 0.9173(5) 0.59054(15) 0.0332(12) Uani 1 1 d . . . . .
H14D H -0.364538 1.003356 0.607511 0.050 Uiso 1 1 calc R U . . .
H14E H -0.363185 0.831441 0.607245 0.050 Uiso 1 1 calc R U . . .
H14F H -0.461100 0.916036 0.588203 0.050 Uiso 1 1 calc R U . . .
N1B N -0.3065(2) 0.9129(4) 0.40017(12) 0.0165(8) Uani 1 1 d . . . . .
O1C O 0.2896(2) 0.6603(3) 0.26544(10) 0.0209(7) Uani 1 1 d . . . . .
O2C O 0.27170(19) 0.8897(3) 0.24750(10) 0.0183(7) Uani 1 1 d . . . . .
C1C C 0.2764(3) 0.7898(5) 0.27750(14) 0.0165(9) Uani 1 1 d . . . . .
C2C C 0.4416(3) 0.7995(6) 0.35470(15) 0.0324(11) Uani 1 1 d . . . . .
H2CA H 0.483964 0.882342 0.363086 0.049 Uiso 1 1 calc R U . . .
H2CB H 0.445979 0.774272 0.322006 0.049 Uiso 1 1 calc R U . . .
H2CC H 0.462981 0.717662 0.374577 0.049 Uiso 1 1 calc R U . . .
C3C C 0.3357(3) 0.8370(5) 0.36158(15) 0.0255(11) Uani 1 1 d . . . . .
C4C C 0.2594(3) 0.8251(4) 0.32630(14) 0.0173(10) Uani 1 1 d . . . . .
C5C C 0.1635(3) 0.8576(4) 0.33602(15) 0.0213(10) Uani 1 1 d . . . . .
H5C H 0.110132 0.848941 0.312366 0.026 Uiso 1 1 calc R U . . .
C6C C 0.1469(3) 0.9023(5) 0.38010(15) 0.0226(10) Uani 1 1 d . . . . .
C7C C 0.2294(3) 0.9201(6) 0.41257(16) 0.0329(12) Uani 1 1 d . . . . .
C8C C 0.2129(3) 0.9820(6) 0.45986(16) 0.0381(13) Uani 1 1 d . . . . .
H8CA H 0.251489 1.071591 0.465222 0.046 Uiso 1 1 calc R U . . .
H8CB H 0.236069 0.912665 0.484596 0.046 Uiso 1 1 calc R U . . .
C9C C 0.1037(4) 1.0140(6) 0.46234(17) 0.0393(13) Uani 1 1 d . . . . .
H9C H 0.087633 1.056722 0.492448 0.047 Uiso 1 1 calc R U . . .
C10C C 0.0604(4) 1.0939(5) 0.41892(17) 0.0393(13) Uani 1 1 d . . . . .
H10E H 0.107469 1.157871 0.405074 0.047 Uiso 1 1 calc R U . . .
H10F H -0.002440 1.143764 0.422487 0.047 Uiso 1 1 calc R U . . .
C11C C 0.0482(3) 0.9433(5) 0.39555(16) 0.0298(12) Uani 1 1 d . . . . .
H11C H -0.010250 0.930274 0.372117 0.036 Uiso 1 1 calc R U . . .
C12C C 0.0392(3) 0.8817(6) 0.44535(17) 0.0337(12) Uani 1 1 d . . . . .
N1C N 0.3210(3) 0.8872(5) 0.40439(13) 0.0347(10) Uani 1 1 d . . . . .
O1D O 0.28568(19) 0.5407(3) 0.15960(9) 0.0159(6) Uani 1 1 d . . . . .
O2D O 0.2383(11) 0.622(3) 0.0874(11) 0.023(3) Uani 0.5 1 d . U P B 1
O3D O 0.2691(12) 0.627(3) 0.0876(11) 0.027(4) Uani 0.5 1 d . U P B 2
C1D C 0.2755(3) 0.5263(4) 0.11592(16) 0.0199(10) Uani 1 1 d . U . . .
C2D C 0.2817(3) 0.2384(5) 0.17223(14) 0.0272(10) Uani 1 1 d . . . . .
H2DA H 0.275002 0.137125 0.180618 0.041 Uiso 1 1 calc R U . . .
H2DB H 0.221965 0.290635 0.178223 0.041 Uiso 1 1 calc R U . . .
H2DC H 0.338539 0.280113 0.190972 0.041 Uiso 1 1 calc R U . . .
C3D C 0.2964(3) 0.2498(4) 0.12143(13) 0.0160(9) Uani 1 1 d . . . . .
C4D C 0.2929(3) 0.3786(4) 0.09623(14) 0.0169(10) Uani 1 1 d . . . . .
C5D C 0.3056(3) 0.3729(5) 0.04861(15) 0.0219(10) Uani 1 1 d . . . . .
H5D H 0.302312 0.458911 0.030784 0.026 Uiso 1 1 calc R U . . .
C6D C 0.3229(3) 0.2445(5) 0.02754(14) 0.0210(10) Uani 1 1 d . . . . .
C7D C 0.3260(3) 0.1208(5) 0.05508(15) 0.0193(10) Uani 1 1 d . . . . .
C8D C 0.3451(3) -0.0221(5) 0.03232(15) 0.0259(11) Uani 1 1 d . . . . .
H8DA H 0.290973 -0.089703 0.036886 0.031 Uiso 1 1 calc R U . . .
H8DB H 0.407206 -0.063966 0.047167 0.031 Uiso 1 1 calc R U . . .
C9D C 0.3526(3) -0.0014(5) -0.02013(15) 0.0263(11) Uani 1 1 d . . . . .
H9D H 0.362059 -0.091515 -0.038002 0.032 Uiso 1 1 calc R U . . .
C10D C 0.2673(3) 0.0967(5) -0.04082(15) 0.0262(11) Uani 1 1 d . . . . .
H10G H 0.206433 0.089028 -0.025039 0.031 Uiso 1 1 calc R U . . .
H10H H 0.253099 0.090532 -0.075098 0.031 Uiso 1 1 calc R U . . .
C11D C 0.3359(3) 0.2234(5) -0.02356(14) 0.0257(10) Uani 1 1 d . . . . .
H11D H 0.332104 0.311748 -0.043390 0.031 Uiso 1 1 calc R U . . .
C12D C 0.4247(4) 0.1219(5) -0.02823(15) 0.0289(11) Uani 1 1 d . . . . .
C13C C 0.0776(4) 0.7321(6) 0.45664(19) 0.0490(14) Uani 1 1 d . . . . .
H13G H 0.038906 0.662194 0.437080 0.073 Uiso 1 1 calc R U . . .
H13H H 0.071871 0.711029 0.489527 0.073 Uiso 1 1 calc R U . . .
H13I H 0.146777 0.726177 0.450616 0.073 Uiso 1 1 calc R U . . .
C13D C 0.5178(3) 0.1380(5) 0.00540(16) 0.0322(12) Uani 1 1 d . . . . .
H13J H 0.559200 0.213932 -0.005782 0.048 Uiso 1 1 calc R U . . .
H13K H 0.554137 0.047127 0.007200 0.048 Uiso 1 1 calc R U . . .
H13L H 0.499739 0.163478 0.036377 0.048 Uiso 1 1 calc R U . . .
C14C C -0.0658(3) 0.8919(6) 0.45877(18) 0.0472(15) Uani 1 1 d . . . . .
H14G H -0.105874 0.815353 0.443115 0.071 Uiso 1 1 calc R U . . .
H14H H -0.093793 0.985515 0.449227 0.071 Uiso 1 1 calc R U . . .
H14I H -0.065201 0.881218 0.492588 0.071 Uiso 1 1 calc R U . . .
C14D C 0.4536(4) 0.1216(5) -0.07838(15) 0.0374(13) Uani 1 1 d . . . . .
H14J H 0.482529 0.214650 -0.085153 0.056 Uiso 1 1 calc R U . . .
H14K H 0.395017 0.104604 -0.100209 0.056 Uiso 1 1 calc R U . . .
H14L H 0.501848 0.045228 -0.081712 0.056 Uiso 1 1 calc R U . . .
N1D N 0.3137(3) 0.1236(4) 0.10044(12) 0.0186(9) Uani 1 1 d . . . . .
N11 N -0.0864(2) 0.3100(4) 0.31241(11) 0.0169(8) Uani 1 1 d . . . . .
N12 N 0.5988(2) 0.2757(4) 0.30575(11) 0.0155(8) Uani 1 1 d . . . . .
C101 C -0.0338(3) 0.1975(5) 0.30032(16) 0.0218(11) Uani 1 1 d . . . . .
H101 H -0.066785 0.108226 0.294973 0.026 Uiso 1 1 calc R U . . .
C102 C 0.0656(3) 0.2031(5) 0.29511(15) 0.0223(11) Uani 1 1 d . . . . .
H102 H 0.098610 0.119889 0.285628 0.027 Uiso 1 1 calc R U . . .
C103 C 0.1167(3) 0.3291(4) 0.30367(14) 0.0168(10) Uani 1 1 d . . . . .
C104 C 0.0628(3) 0.4464(5) 0.31679(18) 0.0346(13) Uani 1 1 d . . . . .
H104 H 0.094341 0.536052 0.323413 0.041 Uiso 1 1 calc R U . . .
C105 C -0.0373(3) 0.4318(5) 0.32018(18) 0.0323(13) Uani 1 1 d . . . . .
H105 H -0.072772 0.513985 0.328564 0.039 Uiso 1 1 calc R U . . .
C106 C 0.5536(3) 0.1498(5) 0.30154(16) 0.0245(11) Uani 1 1 d . . . . .
H106 H 0.592758 0.065339 0.302749 0.029 Uiso 1 1 calc R U . . .
C107 C 0.4524(3) 0.1348(5) 0.29549(16) 0.0229(11) Uani 1 1 d . . . . .
H107 H 0.423964 0.041853 0.291689 0.028 Uiso 1 1 calc R U . . .
C108 C 0.3921(3) 0.2555(4) 0.29496(14) 0.0176(10) Uani 1 1 d . . . . .
C109 C 0.4398(3) 0.3885(5) 0.29747(14) 0.0154(10) Uani 1 1 d . . . . .
H109 H 0.402622 0.474915 0.295430 0.018 Uiso 1 1 calc R U . . .
C110 C 0.5415(3) 0.3933(5) 0.30294(15) 0.0175(10) Uani 1 1 d . . . . .
H110 H 0.572504 0.484719 0.304828 0.021 Uiso 1 1 calc R U . . .
C111 C 0.2230(3) 0.3447(5) 0.30097(15) 0.0202(10) Uani 1 1 d . . . . .
H111 H 0.249676 0.438664 0.304855 0.024 Uiso 1 1 calc R U . . .
C112 C 0.2853(3) 0.2394(5) 0.29359(13) 0.0159(9) Uani 1 1 d . . . . .
H112 H 0.258383 0.146694 0.286929 0.019 Uiso 1 1 calc R U . . .
N21 N 0.4345(2) 0.7542(4) 0.19762(12) 0.0167(8) Uani 1 1 d . . . . .
N22 N 1.1214(2) 0.7120(4) 0.19370(12) 0.0173(8) Uani 1 1 d . . . . .
C201 C 0.4928(3) 0.6387(5) 0.20459(15) 0.0193(10) Uani 1 1 d . . . . .
H201 H 0.462416 0.547731 0.207345 0.023 Uiso 1 1 calc R U . . .
C202 C 0.5934(3) 0.6436(5) 0.20797(15) 0.0197(10) Uani 1 1 d . . . . .
H202 H 0.630858 0.558114 0.213463 0.024 Uiso 1 1 calc R U . . .
C203 C 0.6409(3) 0.7754(5) 0.20329(15) 0.0202(10) Uani 1 1 d . . . . .
C204 C 0.5808(3) 0.8953(5) 0.19749(19) 0.0350(13) Uani 1 1 d . . . . .
H204 H 0.609194 0.987951 0.195313 0.042 Uiso 1 1 calc R U . . .
C205 C 0.4794(3) 0.8807(5) 0.19486(19) 0.0316(13) Uani 1 1 d . . . . .
H205 H 0.440029 0.964762 0.190898 0.038 Uiso 1 1 calc R U . . .
C206 C 1.0754(3) 0.5864(5) 0.19501(19) 0.0366(14) Uani 1 1 d . . . . .
H206 H 1.112927 0.500883 0.193593 0.044 Uiso 1 1 calc R U . . .
C207 C 0.9752(3) 0.5742(5) 0.1984(2) 0.0423(15) Uani 1 1 d . . . . .
H207 H 0.946444 0.481524 0.199701 0.051 Uiso 1 1 calc R U . . .
C208 C 0.9163(3) 0.6953(4) 0.19975(16) 0.0214(11) Uani 1 1 d . . . . .
C209 C 0.9663(3) 0.8264(5) 0.19886(18) 0.0302(13) Uani 1 1 d . . . . .
H209 H 0.931120 0.913961 0.200592 0.036 Uiso 1 1 calc R U . . .
C210 C 1.0660(3) 0.8290(5) 0.19550(18) 0.0291(12) Uani 1 1 d . . . . .
H210 H 1.097220 0.920003 0.194391 0.035 Uiso 1 1 calc R U . . .
C211 C 0.7469(3) 0.7897(5) 0.20320(15) 0.0236(10) Uani 1 1 d . . . . .
H211 H 0.772640 0.884588 0.203771 0.028 Uiso 1 1 calc R U . . .
C212 C 0.8113(3) 0.6827(5) 0.20240(16) 0.0235(11) Uani 1 1 d . . . . .
H212 H 0.785726 0.587993 0.203692 0.028 Uiso 1 1 calc R 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'
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'
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
O1M Co1 O1A 163.96(11) . . ?
O1M Co1 O2A 103.48(11) . . ?
O1M Co1 N11 89.25(13) . . ?
O1M Co1 N12 94.31(12) . 1_455 ?
O1A Co1 O2A 60.61(10) . . ?
O1A Co1 N11 87.63(12) . . ?
O1B Co1 O1M 97.49(11) . . ?
O1B Co1 O1A 98.35(11) . . ?
O1B Co1 O2A 158.95(11) . . ?
O1B Co1 N11 92.30(12) . . ?
O1B Co1 N12 91.65(11) . 1_455 ?
N11 Co1 O2A 86.28(12) . . ?
N12 Co1 O1A 87.73(12) 1_455 . ?
N12 Co1 O2A 88.56(11) 1_455 . ?
N12 Co1 N11 174.30(13) 1_455 . ?
O2M Co2 O1C 159.97(11) . . ?
O2M Co2 O2C 99.42(11) . . ?
O2M Co2 N21 94.92(12) . . ?
O2M Co2 N22 87.67(12) . 1_455 ?
O2C Co2 O1C 61.11(10) . . ?
O2C Co2 N22 86.25(12) . 1_455 ?
O1D Co2 O2M 98.45(12) . . ?
O1D Co2 O1C 100.81(11) . . ?
O1D Co2 O2C 161.85(11) . . ?
O1D Co2 N21 91.17(12) . . ?
O1D Co2 N22 91.32(12) . 1_455 ?
N21 Co2 O1C 90.17(12) . . ?
N21 Co2 O2C 90.45(12) . . ?
N21 Co2 N22 176.10(13) . 1_455 ?
N22 Co2 O1C 86.42(12) 1_455 . ?
Co1 O1M H11M 133(3) . . ?
Co1 O1M H12M 99(3) . . ?
H11M O1M H12M 108(4) . . ?
Co2 O2M H21M 104(3) . . ?
Co2 O2M H22M 135(3) . . ?
H21M O2M H22M 110(4) . . ?
C1A O1A Co1 90.5(2) . . ?
C1A O2A Co1 86.8(2) . . ?
O1A C1A O2A 121.8(4) . . ?
O1A C1A C4A 118.6(4) . . ?
O2A C1A C4A 119.5(4) . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C3A C2A H2AC 109.5 . . ?
C4A C3A C2A 123.4(4) . . ?
N1A C3A C2A 115.3(3) . . ?
N1A C3A C4A 121.3(4) . . ?
C3A C4A C1A 122.5(4) . . ?
C5A C4A C1A 118.4(3) . . ?
C5A C4A C3A 119.1(4) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.5(4) . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A C7A 117.1(4) . . ?
C5A C6A C11A 126.6(4) . . ?
C7A C6A C11A 116.2(4) . . ?
C6A C7A C8A 118.1(4) . . ?
N1A C7A C6A 123.6(4) . . ?
N1A C7A C8A 118.4(4) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A C9A 110.6(4) . . ?
H8AA C8A H8AB 108.1 . . ?
C9A C8A H8AA 109.5 . . ?
C9A C8A H8AB 109.5 . . ?
C8A C9A H9A 115.0 . . ?
C8A C9A C10A 108.7(4) . . ?
C8A C9A C12A 112.3(4) . . ?
C10A C9A H9A 115.0 . . ?
C12A C9A H9A 115.0 . . ?
C12A C9A C10A 87.6(3) . . ?
C9A C10A H10A 114.4 . . ?
C9A C10A H10B 114.4 . . ?
H10A C10A H10B 111.6 . . ?
C11A C10A C9A 85.3(3) . . ?
C11A C10A H10A 114.4 . . ?
C11A C10A H10B 114.4 . . ?
C6A C11A C10A 107.3(4) . . ?
C6A C11A H11A 116.0 . . ?
C6A C11A C12A 110.2(3) . . ?
C10A C11A H11A 116.0 . . ?
C10A C11A C12A 87.8(3) . . ?
C12A C11A H11A 116.0 . . ?
C9A C12A C11A 85.0(3) . . ?
C13A C12A C9A 118.4(4) . . ?
C13A C12A C11A 119.1(4) . . ?
C13A C12A C14A 109.3(4) . . ?
C14A C12A C9A 111.4(4) . . ?
C14A C12A C11A 111.7(4) . . ?
C6B C11B H11B 116.3 . . ?
C6B C11B C10B 106.9(3) . . ?
C6B C11B C12B 110.5(3) . . ?
C10B C11B H11B 116.3 . . ?
C12B C11B H11B 116.3 . . ?
C12B C11B C10B 86.8(3) . . ?
C7A N1A C3A 118.5(3) . . ?
C1B O1B Co1 123.2(3) . . ?
O1B C1B O2B 122.5(9) . . ?
O1B C1B O3B 125.1(9) . . ?
O1B C1B C4B 119.3(4) . . ?
O2B C1B C4B 116.8(10) . . ?
O3B C1B C4B 114.1(9) . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C3B C2B H2BA 109.5 . . ?
C3B C2B H2BB 109.5 . . ?
C3B C2B H2BC 109.5 . . ?
C4B C3B C2B 124.9(4) . . ?
N1B C3B C2B 114.7(4) . . ?
N1B C3B C4B 120.4(3) . . ?
C3B C4B C1B 125.3(4) . . ?
C5B C4B C1B 116.4(4) . . ?
C5B C4B C3B 118.2(4) . . ?
C4B C5B H5B 119.0 . . ?
C6B C5B C4B 121.9(4) . . ?
C6B C5B H5B 119.0 . . ?
C5B C6B C11B 125.8(4) . . ?
C5B C6B C7B 117.1(4) . . ?
C7B C6B C11B 117.1(4) . . ?
C6B C7B C8B 118.2(4) . . ?
N1B C7B C6B 122.4(4) . . ?
N1B C7B C8B 119.4(4) . . ?
C7B C8B H8BA 109.6 . . ?
C7B C8B H8BB 109.6 . . ?
C7B C8B C9B 110.1(4) . . ?
H8BA C8B H8BB 108.2 . . ?
C9B C8B H8BA 109.6 . . ?
C9B C8B H8BB 109.6 . . ?
C8B C9B H9B 114.9 . . ?
C8B C9B C10B 109.4(4) . . ?
C8B C9B C12B 112.5(3) . . ?
C10B C9B H9B 114.9 . . ?
C10B C9B C12B 87.1(3) . . ?
C12B C9B H9B 114.9 . . ?
C11B C10B H10C 114.4 . . ?
C11B C10B H10D 114.4 . . ?
C9B C10B C11B 85.7(3) . . ?
C9B C10B H10C 114.4 . . ?
C9B C10B H10D 114.4 . . ?
H10C C10B H10D 111.5 . . ?
C11B C12B C9B 85.4(3) . . ?
C13B C12B C11B 118.4(3) . . ?
C13B C12B C9B 119.2(4) . . ?
C13B C12B C14B 108.6(4) . . ?
C14B C12B C11B 111.4(4) . . ?
C14B C12B C9B 112.3(4) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C7B N1B C3B 119.8(4) . . ?
C1C O1C Co2 88.6(2) . . ?
C1C O2C Co2 89.6(2) . . ?
O1C C1C C4C 120.5(4) . . ?
O2C C1C O1C 120.5(4) . . ?
O2C C1C C4C 118.9(4) . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C3C C2C H2CA 109.5 . . ?
C3C C2C H2CB 109.5 . . ?
C3C C2C H2CC 109.5 . . ?
C4C C3C C2C 122.7(4) . . ?
N1C C3C C2C 115.4(4) . . ?
N1C C3C C4C 121.9(4) . . ?
C3C C4C C1C 122.4(4) . . ?
C3C C4C C5C 119.0(4) . . ?
C5C C4C C1C 118.5(3) . . ?
C4C C5C H5C 120.2 . . ?
C6C C5C C4C 119.6(4) . . ?
C6C C5C H5C 120.2 . . ?
C5C C6C C7C 117.2(4) . . ?
C5C C6C C11C 125.7(4) . . ?
C7C C6C C11C 117.0(4) . . ?
C6C C7C C8C 117.6(4) . . ?
N1C C7C C6C 124.1(4) . . ?
N1C C7C C8C 118.3(4) . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C C9C 110.5(4) . . ?
H8CA C8C H8CB 108.1 . . ?
C9C C8C H8CA 109.5 . . ?
C9C C8C H8CB 109.5 . . ?
C8C C9C H9C 114.8 . . ?
C8C C9C C12C 110.7(4) . . ?
C10C C9C C8C 110.8(4) . . ?
C10C C9C H9C 114.8 . . ?
C10C C9C C12C 88.1(4) . . ?
C12C C9C H9C 114.8 . . ?
C9C C10C H10E 114.3 . . ?
C9C C10C H10F 114.3 . . ?
C9C C10C C11C 86.1(4) . . ?
H10E C10C H10F 111.4 . . ?
C11C C10C H10E 114.3 . . ?
C11C C10C H10F 114.3 . . ?
C6C C11C C10C 107.2(4) . . ?
C6C C11C H11C 116.4 . . ?
C6C C11C C12C 109.5(4) . . ?
C10C C11C H11C 116.4 . . ?
C10C C11C C12C 87.0(4) . . ?
C12C C11C H11C 116.4 . . ?
C9C C12C C11C 84.5(4) . . ?
C13C C12C C9C 119.1(4) . . ?
C13C C12C C11C 118.5(4) . . ?
C13C C12C C14C 108.4(4) . . ?
C14C C12C C9C 112.7(4) . . ?
C14C C12C C11C 112.0(4) . . ?
C7C N1C C3C 118.0(4) . . ?
C1D O1D Co2 124.3(3) . . ?
O1D C1D O2D 124.4(14) . . ?
O1D C1D C4D 117.7(4) . . ?
O2D C1D C4D 117.1(14) . . ?
O3D C1D O1D 124.9(14) . . ?
O3D C1D C4D 116.2(14) . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
C3D C2D H2DA 109.5 . . ?
C3D C2D H2DB 109.5 . . ?
C3D C2D H2DC 109.5 . . ?
C4D C3D C2D 124.4(4) . . ?
N1D C3D C2D 115.0(4) . . ?
N1D C3D C4D 120.6(4) . . ?
C3D C4D C1D 125.5(4) . . ?
C3D C4D C5D 118.4(4) . . ?
C5D C4D C1D 116.1(4) . . ?
C4D C5D H5D 119.7 . . ?
C6D C5D C4D 120.7(4) . . ?
C6D C5D H5D 119.7 . . ?
C5D C6D C7D 117.5(4) . . ?
C5D C6D C11D 125.9(4) . . ?
C7D C6D C11D 116.5(4) . . ?
C6D C7D C8D 118.2(4) . . ?
N1D C7D C6D 122.8(4) . . ?
N1D C7D C8D 119.0(4) . . ?
C7D C8D H8DA 109.6 . . ?
C7D C8D H8DB 109.6 . . ?
C7D C8D C9D 110.3(4) . . ?
H8DA C8D H8DB 108.1 . . ?
C9D C8D H8DA 109.6 . . ?
C9D C8D H8DB 109.6 . . ?
C8D C9D H9D 115.3 . . ?
C8D C9D C10D 109.3(4) . . ?
C8D C9D C12D 110.4(4) . . ?
C10D C9D H9D 115.3 . . ?
C12D C9D H9D 115.3 . . ?
C12D C9D C10D 88.3(3) . . ?
C9D C10D H10G 114.4 . . ?
C9D C10D H10H 114.4 . . ?
C9D C10D C11D 85.3(3) . . ?
H10G C10D H10H 111.6 . . ?
C11D C10D H10G 114.4 . . ?
C11D C10D H10H 114.4 . . ?
C6D C11D C10D 106.4(4) . . ?
C6D C11D H11D 116.5 . . ?
C6D C11D C12D 109.4(3) . . ?
C10D C11D H11D 116.5 . . ?
C12D C11D C10D 87.8(3) . . ?
C12D C11D H11D 116.5 . . ?
C9D C12D C11D 85.6(3) . . ?
C13D C12D C9D 118.7(4) . . ?
C13D C12D C11D 119.4(4) . . ?
C13D C12D C14D 108.7(4) . . ?
C14D C12D C9D 111.7(4) . . ?
C14D C12D C11D 111.1(4) . . ?
C12C C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C12D C13D H13J 109.5 . . ?
C12D C13D H13K 109.5 . . ?
C12D C13D H13L 109.5 . . ?
H13J C13D H13K 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
C12C C14C H14G 109.5 . . ?
C12C C14C H14H 109.5 . . ?
C12C C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C12D C14D H14J 109.5 . . ?
C12D C14D H14K 109.5 . . ?
C12D C14D H14L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C7D N1D C3D 120.0(4) . . ?
C101 N11 Co1 121.1(3) . . ?
C105 N11 Co1 122.6(3) . . ?
C105 N11 C101 116.1(3) . . ?
C106 N12 Co1 122.7(3) . 1_655 ?
C106 N12 C110 116.9(3) . . ?
C110 N12 Co1 120.3(3) . 1_655 ?
N11 C101 H101 118.0 . . ?
N11 C101 C102 124.0(4) . . ?
C102 C101 H101 118.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 119.9(4) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 C104 116.4(4) . . ?
C102 C103 C111 124.1(4) . . ?
C104 C103 C111 119.4(4) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 C103 119.7(4) . . ?
C105 C104 H104 120.1 . . ?
N11 C105 C104 123.9(4) . . ?
N11 C105 H105 118.1 . . ?
C104 C105 H105 118.1 . . ?
N12 C106 H106 118.2 . . ?
N12 C106 C107 123.5(4) . . ?
C107 C106 H106 118.2 . . ?
C106 C107 H107 119.9 . . ?
C106 C107 C108 120.2(4) . . ?
C108 C107 H107 119.9 . . ?
C107 C108 C109 116.2(4) . . ?
C107 C108 C112 120.4(4) . . ?
C109 C108 C112 123.4(4) . . ?
C108 C109 H109 120.3 . . ?
C110 C109 C108 119.5(4) . . ?
C110 C109 H109 120.3 . . ?
N12 C110 C109 123.6(4) . . ?
N12 C110 H110 118.2 . . ?
C109 C110 H110 118.2 . . ?
C103 C111 H111 117.0 . . ?
C112 C111 C103 126.0(4) . . ?
C112 C111 H111 117.0 . . ?
C108 C112 H112 117.5 . . ?
C111 C112 C108 125.0(4) . . ?
C111 C112 H112 117.5 . . ?
C201 N21 Co2 120.4(3) . . ?
C205 N21 Co2 123.1(3) . . ?
C205 N21 C201 116.5(4) . . ?
C206 N22 Co2 123.3(3) . 1_655 ?
C206 N22 C210 116.5(4) . . ?
C210 N22 Co2 120.1(3) . 1_655 ?
N21 C201 H201 117.9 . . ?
N21 C201 C202 124.1(4) . . ?
C202 C201 H201 117.9 . . ?
C201 C202 H202 120.2 . . ?
C201 C202 C203 119.6(4) . . ?
C203 C202 H202 120.2 . . ?
C202 C203 C211 123.4(4) . . ?
C204 C203 C202 116.3(4) . . ?
C204 C203 C211 120.2(4) . . ?
C203 C204 H204 119.9 . . ?
C203 C204 C205 120.2(4) . . ?
C205 C204 H204 119.9 . . ?
N21 C205 C204 123.2(4) . . ?
N21 C205 H205 118.4 . . ?
C204 C205 H205 118.4 . . ?
N22 C206 H206 118.4 . . ?
N22 C206 C207 123.2(4) . . ?
C207 C206 H206 118.4 . . ?
C206 C207 H207 119.5 . . ?
C206 C207 C208 121.0(4) . . ?
C208 C207 H207 119.5 . . ?
C207 C208 C209 115.0(4) . . ?
C207 C208 C212 121.0(4) . . ?
C209 C208 C212 124.0(4) . . ?
C208 C209 H209 119.8 . . ?
C210 C209 C208 120.3(4) . . ?
C210 C209 H209 119.8 . . ?
N22 C210 C209 124.0(4) . . ?
N22 C210 H210 118.0 . . ?
C209 C210 H210 118.0 . . ?
C203 C211 H211 116.9 . . ?
C212 C211 C203 126.3(4) . . ?
C212 C211 H211 116.9 . . ?
C208 C212 H212 116.6 . . ?
C211 C212 C208 126.8(4) . . ?
C211 C212 H212 116.6 . . ?
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 O1M 2.070(3) . yes
Co1 O1A 2.149(3) . yes
Co1 O2A 2.224(3) . yes
Co1 O1B 2.053(3) . yes
Co1 N11 2.158(3) . yes
Co1 N12 2.145(3) 1_455 yes
Co2 O2M 2.057(3) . yes
Co2 O1C 2.179(3) . yes
Co2 O2C 2.159(3) . yes
Co2 O1D 2.032(3) . yes
Co2 N21 2.127(3) . yes
Co2 N22 2.159(3) 1_455 yes
O1M H11M 0.845(16) . ?
O1M H12M 0.847(16) . ?
O2M H21M 0.845(16) . ?
O2M H22M 0.850(16) . ?
O1A C1A 1.258(5) . ?
O2A C1A 1.268(5) . ?
C1A C4A 1.498(6) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A C3A 1.504(5) . ?
C3A C4A 1.393(5) . ?
C3A N1A 1.356(5) . ?
C4A C5A 1.388(6) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.371(6) . ?
C6A C7A 1.408(6) . ?
C6A C11A 1.504(6) . ?
C7A C8A 1.519(6) . ?
C7A N1A 1.335(5) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.523(6) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.572(6) . ?
C9A C12A 1.550(6) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.545(6) . ?
C11A H11A 1.0000 . ?
C11A C12A 1.573(6) . ?
C12A C13A 1.511(6) . ?
C12A C14A 1.531(6) . ?
C11B H11B 1.0000 . ?
C11B C6B 1.502(5) . ?
C11B C10B 1.561(6) . ?
C11B C12B 1.560(6) . ?
O1B C1B 1.257(5) . ?
O2B C1B 1.28(2) . ?
O3B C1B 1.276(19) . ?
C1B C4B 1.527(6) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C2B C3B 1.497(5) . ?
C3B C4B 1.407(6) . ?
C3B N1B 1.364(5) . ?
C4B C5B 1.381(6) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.371(6) . ?
C6B C7B 1.405(6) . ?
C7B C8B 1.510(6) . ?
C7B N1B 1.340(5) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.541(6) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.552(6) . ?
C9B C12B 1.560(6) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C12B C13B 1.523(6) . ?
C12B C14B 1.528(6) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
O1C C1C 1.273(5) . ?
O2C C1C 1.268(5) . ?
C1C C4C 1.487(6) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C2C C3C 1.520(5) . ?
C3C C4C 1.385(6) . ?
C3C N1C 1.354(6) . ?
C4C C5C 1.401(6) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.379(6) . ?
C6C C7C 1.400(6) . ?
C6C C11C 1.512(6) . ?
C7C C8C 1.519(6) . ?
C7C N1C 1.332(5) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C C9C 1.530(6) . ?
C9C H9C 1.0000 . ?
C9C C10C 1.524(7) . ?
C9C C12C 1.563(7) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C10C C11C 1.557(6) . ?
C11C H11C 1.0000 . ?
C11C C12C 1.564(6) . ?
C12C C13C 1.512(7) . ?
C12C C14C 1.526(6) . ?
O1D C1D 1.261(5) . ?
O2D C1D 1.28(3) . ?
O3D C1D 1.24(3) . ?
C1D C4D 1.516(6) . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C2D C3D 1.504(6) . ?
C3D C4D 1.400(6) . ?
C3D N1D 1.353(5) . ?
C4D C5D 1.404(6) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.373(6) . ?
C6D C7D 1.397(6) . ?
C6D C11D 1.516(5) . ?
C7D C8D 1.518(6) . ?
C7D N1D 1.337(5) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C8D C9D 1.539(6) . ?
C9D H9D 1.0000 . ?
C9D C10D 1.551(6) . ?
C9D C12D 1.545(6) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C10D C11D 1.557(6) . ?
C11D H11D 1.0000 . ?
C11D C12D 1.554(6) . ?
C12D C13D 1.527(6) . ?
C12D C14D 1.538(6) . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C13D H13J 0.9800 . ?
C13D H13K 0.9800 . ?
C13D H13L 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
N11 C101 1.336(5) . ?
N11 C105 1.324(5) . ?
N12 C106 1.324(5) . ?
N12 C110 1.343(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.383(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.375(5) . ?
C103 C104 1.391(6) . ?
C103 C111 1.468(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.387(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C106 C107 1.382(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.392(6) . ?
C108 C109 1.397(6) . ?
C108 C112 1.463(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.383(6) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.329(5) . ?
C112 H112 0.9500 . ?
N21 C201 1.341(5) . ?
N21 C205 1.334(6) . ?
N22 C206 1.330(6) . ?
N22 C210 1.331(5) . ?
C201 H201 0.9500 . ?
C201 C202 1.368(6) . ?
C202 H202 0.9500 . ?
C202 C203 1.401(6) . ?
C203 C204 1.385(6) . ?
C203 C211 1.454(5) . ?
C204 H204 0.9500 . ?
C204 C205 1.386(6) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C206 C207 1.386(6) . ?
C207 H207 0.9500 . ?
C207 C208 1.388(6) . ?
C208 C209 1.399(6) . ?
C208 C212 1.449(6) . ?
C209 H209 0.9500 . ?
C209 C210 1.376(6) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C211 C212 1.331(6) . ?
C212 H212 0.9500 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7459 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.2541 nmt -1.0004 0.0003 0.0003 0.0003 -1.0004 -0.0002 0.4304 0.0023 1.0013
