#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:45:52 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564350.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_1564350
loop_
_publ_author_name
'Taniguchi, Yoshimasa'
'Miwa, Mayuka'
'Kitada, Naoki'
_publ_section_title
;
 Crystalline sponge X-ray analysis coupled with supercritical fluid
 chromatography: a novel analytical platform for the rapid separation,
 isolation, and characterization of analytes.
;
_journal_issue                   17
_journal_name_full               'The Analyst'
_journal_page_first              5230
_journal_page_last               5235
_journal_paper_doi               10.1039/d1an00948f
_journal_volume                  146
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety
;
(C46 H38 Co2 N6 O6), (C14 H14 O2), 2(N O3), 1.65(C2 H3 N), 0.656(O)
;
_chemical_formula_sum            'C63.3 H56.95 Co2 N9.65 O14.66'
_chemical_formula_weight         1305.19
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-13 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.20960(10)
_cell_length_b                   25.0473(2)
_cell_length_c                   11.43730(10)
_cell_measurement_reflns_used    22185
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.3550
_cell_measurement_theta_min      3.5230
_cell_volume                     2923.18(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55926
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.614
_diffrn_reflns_theta_min         3.529
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.108
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             1351
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 4700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         11486
_refine_ls_number_restraints     524
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²+4.5912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                11321
_reflns_number_total             11486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1an00948f1.cif
_cod_data_source_block           6c@3S
_cod_depositor_comments
'Adding full bibliography for 1564341--1564354.cif.'
_cod_original_cell_volume        2923.17(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C63.30 H56.95 Co2 N9.65 O14.66'
_cod_database_code               1564350
_shelx_shelxl_version_number     2018/3
_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   0.418
_shelx_estimated_absorpt_t_max   0.766
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 1.04011(8) 0.57124(3) 0.46617(7) 0.0117(2) Uani 1 1 d . . . . .
N1 N 1.0398(5) 0.5738(2) 0.6553(4) 0.0172(9) Uani 1 1 d . . . . .
Co2 Co 0.53739(8) 0.48992(3) 0.45287(7) 0.0119(2) Uani 1 1 d . . . . .
C2 C 1.1484(6) 0.5850(3) 0.7192(5) 0.0216(13) Uani 1 1 d . . . . .
H2 H 1.226610 0.591772 0.678982 0.026 Uiso 1 1 calc R U . . .
C3 C 1.1541(6) 0.5875(3) 0.8396(5) 0.0229(13) Uani 1 1 d . . . . .
H3 H 1.234089 0.595661 0.880490 0.028 Uiso 1 1 calc R U . . .
C4 C 1.0401(6) 0.5776(2) 0.9007(5) 0.0182(11) Uani 1 1 d . . . . .
C5 C 0.9266(6) 0.5661(3) 0.8348(5) 0.0261(14) Uani 1 1 d . . . . .
H5 H 0.846967 0.559344 0.872868 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9296(6) 0.5644(3) 0.7138(5) 0.0253(14) Uani 1 1 d . . . . .
H6 H 0.851062 0.556391 0.670423 0.030 Uiso 1 1 calc R U . . .
C7 C 1.0409(6) 0.5789(2) 1.0300(5) 0.0185(11) Uani 1 1 d . . . . .
C8 C 1.1531(6) 0.5694(3) 1.0975(5) 0.0247(13) Uani 1 1 d . . . . .
H8 H 1.234231 0.563867 1.061082 0.030 Uiso 1 1 calc R U . . .
C9 C 1.1473(6) 0.5680(3) 1.2177(5) 0.0264(14) Uani 1 1 d . . . . .
H9 H 1.225686 0.560307 1.261616 0.032 Uiso 1 1 calc R U . . .
N10 N 1.0375(5) 0.5768(2) 1.2766(4) 0.0179(10) Uani 1 1 d . . . . .
C11 C 0.9285(6) 0.5877(2) 1.2108(5) 0.0191(12) Uani 1 1 d . . . . .
H11 H 0.849667 0.594732 1.249842 0.023 Uiso 1 1 calc R U . . .
C12 C 0.9251(6) 0.5892(3) 1.0905(5) 0.0235(13) Uani 1 1 d . . . . .
H12 H 0.845616 0.597094 1.048467 0.028 Uiso 1 1 calc R U . . .
N13 N 0.5316(4) 0.4874(2) 0.6423(4) 0.0162(9) Uani 1 1 d . . . . .
C15 C 0.6467(6) 0.4688(3) 0.8243(5) 0.0227(13) Uani 1 1 d . . . . .
H15 H 0.726362 0.458809 0.863715 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6412(6) 0.4737(3) 0.7042(5) 0.0207(12) Uani 1 1 d . . . . .
H14 H 0.718676 0.467023 0.662802 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5349(5) 0.4785(2) 0.8877(5) 0.0175(11) Uani 1 1 d . . . . .
C17 C 0.4207(6) 0.4908(3) 0.8234(5) 0.0237(13) Uani 1 1 d . . . . .
H17 H 0.341191 0.496666 0.862286 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5365(6) 0.4774(2) 1.0166(5) 0.0195(12) Uani 1 1 d . . . . .
C18 C 0.4230(6) 0.4945(3) 0.7029(5) 0.0234(13) Uani 1 1 d . . . . .
H18 H 0.343488 0.502379 0.660928 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6447(6) 0.4931(3) 1.2023(5) 0.0226(12) Uani 1 1 d . . . . .
H21 H 0.722700 0.502335 1.245182 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6496(6) 0.4916(3) 1.0827(5) 0.0260(13) Uani 1 1 d . . . . .
H20 H 0.728532 0.499993 1.045009 0.031 Uiso 1 1 calc R U . . .
O58 O 0.3470(4) 0.46427(16) 0.4479(3) 0.0154(8) Uani 1 1 d . . . . .
O57 O 0.2261(4) 0.53750(16) 0.4689(3) 0.0154(8) Uani 1 1 d . . . . .
C56 C 0.2389(5) 0.4882(2) 0.4540(4) 0.0131(10) Uani 1 1 d . . . . .
O55 O 0.0030(4) 0.48538(17) 0.4652(3) 0.0169(8) Uani 1 1 d D . . . .
H55 H -0.022(5) 0.477(3) 0.532(3) 0.020 Uiso 1 1 d D U . . .
C54 C 0.1154(5) 0.4528(2) 0.4464(5) 0.0148(11) Uani 1 1 d D . . . .
H54 H 0.122094 0.425547 0.510200 0.018 Uiso 1 1 calc R U . . .
C53 C 0.0296(7) 0.4433(3) 0.2367(6) 0.0293(14) Uani 1 1 d . . . . .
H53 H -0.021706 0.474461 0.247207 0.035 Uiso 1 1 calc R U . . .
C52 C 0.0262(9) 0.4188(3) 0.1293(7) 0.0435(19) Uani 1 1 d . . . . .
H52 H -0.026395 0.433012 0.066677 0.052 Uiso 1 1 calc R U . . .
C51 C 0.1011(9) 0.3726(3) 0.1131(6) 0.0432(18) Uani 1 1 d . . . . .
H51 H 0.101590 0.355691 0.038784 0.052 Uiso 1 1 calc R U . . .
C50 C 0.1736(7) 0.3523(3) 0.2058(7) 0.0370(17) Uani 1 1 d . . . . .
H50 H 0.222691 0.320486 0.195672 0.044 Uiso 1 1 calc R U . . .
C49 C 0.1765(6) 0.3773(3) 0.3143(6) 0.0271(13) Uani 1 1 d . . . . .
H49 H 0.227020 0.362439 0.377501 0.033 Uiso 1 1 calc R U . . .
C48 C 0.1054(5) 0.4241(2) 0.3306(5) 0.0177(11) Uani 1 1 d . . . . .
O47 O 0.7257(4) 0.52236(16) 0.4672(3) 0.0152(8) Uani 1 1 d . . . . .
O46 O 0.8500(4) 0.59579(16) 0.4640(3) 0.0159(8) Uani 1 1 d . . . . .
C45 C 0.7420(5) 0.5720(2) 0.4594(4) 0.0142(10) Uani 1 1 d . . . . .
O44 O 0.5062(4) 0.57546(18) 0.4303(4) 0.0234(9) Uani 1 1 d D . . . .
H44 H 0.470(5) 0.584(3) 0.366(4) 0.028 Uiso 1 1 d D U . . .
C43 C 0.6217(5) 0.6078(2) 0.4428(6) 0.0203(12) Uani 1 1 d D . . . .
H43 H 0.631035 0.628924 0.369312 0.024 Uiso 1 1 calc R U . . .
C42 C 0.5599(8) 0.6311(3) 0.6498(8) 0.0453(19) Uani 1 1 d . . . . .
H42 H 0.529721 0.595492 0.658016 0.054 Uiso 1 1 calc R U . . .
C41 C 0.5516(12) 0.6657(5) 0.7421(10) 0.073(3) Uani 1 1 d . . . . .
H41 H 0.515363 0.654115 0.813150 0.088 Uiso 1 1 calc R U . . .
C40 C 0.5952(12) 0.7167(5) 0.7317(12) 0.079(4) Uani 1 1 d . . . . .
H40 H 0.589559 0.740528 0.795949 0.094 Uiso 1 1 calc R U . . .
C39 C 0.6484(9) 0.7344(4) 0.6276(11) 0.061(3) Uani 1 1 d . . . . .
H39 H 0.679253 0.770019 0.621210 0.073 Uiso 1 1 calc R U . . .
C38 C 0.6561(7) 0.6991(3) 0.5324(8) 0.0401(18) Uani 1 1 d . . . . .
H38 H 0.691167 0.710589 0.460762 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6111(6) 0.6469(2) 0.5453(7) 0.0286(14) Uani 1 1 d . . . . .
C36 C 0.7027(6) 0.2105(3) 0.5062(6) 0.0268(14) Uani 1 1 d . . . . .
H36 H 0.610415 0.214856 0.498180 0.032 Uiso 1 1 calc R U . . .
C35 C 0.7564(6) 0.1596(2) 0.5180(6) 0.0228(12) Uani 1 1 d . . . . .
H35 H 0.699042 0.129773 0.519037 0.027 Uiso 1 1 calc R U . . .
N34 N 0.8853(5) 0.15120(19) 0.5278(4) 0.0165(9) Uani 1 1 d . . . . .
C33 C 0.9642(6) 0.1941(3) 0.5285(6) 0.0267(14) Uani 1 1 d . . . . .
H33 H 1.056145 0.188539 0.536161 0.032 Uiso 1 1 calc R U . . .
C32 C 0.9182(6) 0.2464(3) 0.5187(7) 0.0293(15) Uani 1 1 d . . . . .
H32 H 0.977208 0.275739 0.520450 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7836(6) 0.2545(2) 0.5062(5) 0.0189(12) Uani 1 1 d . . . . .
C30 C 0.5487(6) 0.3710(2) 0.5073(6) 0.0218(12) Uani 1 1 d . . . . .
H30 H 0.461141 0.377757 0.528789 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5987(6) 0.3202(2) 0.5222(6) 0.0236(13) Uani 1 1 d . . . . .
H29 H 0.545669 0.292670 0.552652 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7281(6) 0.3094(2) 0.4920(5) 0.0201(12) Uani 1 1 d . . . . .
C27 C 0.8003(6) 0.3512(2) 0.4464(5) 0.0206(12) Uani 1 1 d . . . . .
H27 H 0.888184 0.345727 0.424254 0.025 Uiso 1 1 calc R U . . .
C26 C 0.7421(5) 0.4010(2) 0.4339(5) 0.0182(11) Uani 1 1 d . . . . .
H26 H 0.792485 0.429164 0.402559 0.022 Uiso 1 1 calc R U . . .
N25 N 0.6191(4) 0.4117(2) 0.4635(4) 0.0162(9) Uani 1 1 d . . . . .
C24 C 0.4270(6) 0.4639(3) 1.0783(5) 0.0263(14) Uani 1 1 d . . . . .
H24 H 0.348629 0.453001 1.038061 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4327(7) 0.4665(3) 1.1996(5) 0.0289(15) Uani 1 1 d . . . . .
H23 H 0.356864 0.456298 1.240131 0.035 Uiso 1 1 calc R U . . .
N22 N 0.5378(5) 0.4824(2) 1.2632(4) 0.0183(10) Uani 1 1 d . . . . .
N201 N 0.0122(5) 0.4404(2) 0.7460(5) 0.0288(12) Uani 1 1 d D . . . .
O202 O 0.1249(4) 0.4567(2) 0.7297(4) 0.0334(11) Uani 1 1 d D . . . .
O203 O -0.0698(4) 0.4379(2) 0.6595(4) 0.0289(10) Uani 1 1 d D . . . .
O204 O -0.0241(6) 0.4260(3) 0.8438(5) 0.0556(17) Uani 1 1 d D . . . .
N301 N 0.5102(8) 0.6062(4) 0.1200(8) 0.042(2) Uani 0.696(7) 1 d D . P A 1
O302 O 0.4670(9) 0.6029(5) 0.0156(8) 0.053(2) Uani 0.696(7) 1 d D . P A 1
O303 O 0.6300(11) 0.6161(6) 0.1408(12) 0.055(3) Uani 0.696(7) 1 d D . P A 1
O304 O 0.4314(8) 0.6013(4) 0.2034(8) 0.0369(18) Uani 0.696(7) 1 d D . P A 1
N401 N 0.5606(17) 0.6139(9) 0.0024(16) 0.042(2) Uani 0.304(7) 1 d D . P A 2
O402 O 0.4428(18) 0.6246(11) -0.0222(19) 0.053(2) Uani 0.304(7) 1 d D . P A 2
O403 O 0.607(3) 0.6248(17) 0.104(3) 0.055(3) Uani 0.304(7) 1 d D . P A 2
O404 O 0.6343(14) 0.5998(7) -0.0751(13) 0.0369(18) Uani 0.304(7) 1 d D . P A 2
O405 O 0.413(2) 0.6179(13) 0.259(2) 0.059(8) Uani 0.304(7) 1 d . . P A 2
N501 N 0.2265(13) 0.3217(5) 0.5880(10) 0.089(3) Uani 1 1 d D U . . .
C502 C 0.2334(11) 0.3295(5) 0.6859(10) 0.065(3) Uani 1 1 d D U . . .
C503 C 0.241(3) 0.3401(9) 0.8069(13) 0.190(13) Uani 1 1 d D U . . .
H50A H 0.174357 0.366513 0.826378 0.285 Uiso 1 1 calc R U . . .
H50B H 0.328203 0.354157 0.828333 0.285 Uiso 1 1 calc R U . . .
H50C H 0.225997 0.307053 0.850257 0.285 Uiso 1 1 calc R U . . .
C101 C 0.2992(16) 0.8148(7) 0.0735(14) 0.101(4) Uani 1 1 d D U . . .
C102 C 0.4385(16) 0.8110(8) 0.0677(17) 0.123(5) Uani 1 1 d D U . . .
H102 H 0.491497 0.797079 0.130412 0.148 Uiso 1 1 calc R U . . .
C103 C 0.4930(19) 0.8293(9) -0.0387(16) 0.132(6) Uani 1 1 d D U . . .
H103 H 0.585652 0.830824 -0.043616 0.159 Uiso 1 1 calc R U . . .
C104 C 0.4124(18) 0.8459(7) -0.1400(16) 0.111(5) Uani 1 1 d D U . . .
H104 H 0.449907 0.853730 -0.212915 0.133 Uiso 1 1 calc R U . . .
C105 C 0.2794(19) 0.8497(8) -0.1251(15) 0.123(5) Uani 1 1 d D U . . .
H105 H 0.223791 0.859842 -0.189511 0.148 Uiso 1 1 calc R U . . .
C106 C 0.2244(16) 0.8389(6) -0.0170(13) 0.100(4) Uani 1 1 d D U . . .
H106 H 0.135538 0.847923 -0.004983 0.120 Uiso 1 1 calc R U . . .
C107 C 0.2358(16) 0.7925(7) 0.1758(14) 0.099(4) Uani 1 1 d . U . . .
H107 H 0.296175 0.796280 0.245913 0.119 Uiso 1 1 calc R U . . .
O108 O 0.1131(12) 0.8145(5) 0.2011(12) 0.122(4) Uani 1 1 d . U . . .
H108 H 0.116059 0.847829 0.193591 0.183 Uiso 1 1 calc R U . . .
C109 C 0.198(2) 0.7300(7) 0.1586(17) 0.119(5) Uani 1 1 d . U . . .
H109 H 0.147161 0.716313 0.225317 0.143 Uiso 1 1 calc R U . . .
O110 O 0.3253(16) 0.7044(6) 0.1539(13) 0.163(6) Uani 1 1 d . U . . .
H110 H 0.315032 0.671687 0.139977 0.244 Uiso 1 1 calc R U . . .
C111 C 0.124(2) 0.7213(6) 0.040(2) 0.128(5) Uani 1 1 d D U . . .
C112 C -0.017(2) 0.7249(10) 0.050(2) 0.174(7) Uani 1 1 d D U . . .
H112 H -0.057319 0.731075 0.122358 0.209 Uiso 1 1 calc R U . . .
C113 C -0.095(2) 0.7184(7) -0.063(2) 0.156(7) Uani 1 1 d D U . . .
H113 H -0.187392 0.715578 -0.060791 0.187 Uiso 1 1 calc R U . . .
C114 C -0.032(3) 0.7162(8) -0.174(3) 0.178(9) Uani 1 1 d D U . . .
H114 H -0.082846 0.711906 -0.244866 0.213 Uiso 1 1 calc R U . . .
C115 C 0.107(3) 0.7206(9) -0.176(2) 0.158(7) Uani 1 1 d D U . . .
H115 H 0.148569 0.724907 -0.248276 0.190 Uiso 1 1 calc R U . . .
C116 C 0.187(2) 0.7186(8) -0.069(2) 0.149(6) Uani 1 1 d D U . . .
H116 H 0.279875 0.715518 -0.071936 0.179 Uiso 1 1 calc R U . . .
N601 N 0.517(3) 0.7383(13) 0.272(3) 0.169(12) Uani 0.65 1 d D U P B 1
C602 C 0.610(3) 0.7250(16) 0.222(4) 0.189(18) Uani 0.65 1 d D U P B 1
C603 C 0.731(4) 0.7009(15) 0.195(5) 0.24(2) Uani 0.65 1 d D U P B 1
H60A H 0.767498 0.682670 0.264984 0.359 Uiso 0.65 1 calc R U P B 1
H60B H 0.792856 0.728566 0.171056 0.359 Uiso 0.65 1 calc R U P B 1
H60C H 0.717902 0.675048 0.131830 0.359 Uiso 0.65 1 calc R U P B 1
O701 O 0.673(7) 0.726(2) 0.060(5) 0.23(2) Uani 0.35 1 d . U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O46 Co1 O57 173.58(16) . 1_655 ?
O46 Co1 N34 93.20(17) . 2_756 ?
O57 Co1 N34 93.21(17) 1_655 2_756 ?
O46 Co1 N1 88.29(17) . . ?
O57 Co1 N1 91.65(17) 1_655 . ?
N34 Co1 N1 87.30(19) 2_756 . ?
O46 Co1 N10 89.33(17) . 1_554 ?
O57 Co1 N10 91.26(17) 1_655 1_554 ?
N34 Co1 N10 87.96(19) 2_756 1_554 ?
N1 Co1 N10 174.6(2) . 1_554 ?
O46 Co1 O55 97.60(15) . 1_655 ?
O57 Co1 O55 75.98(15) 1_655 1_655 ?
N34 Co1 O55 169.10(17) 2_756 1_655 ?
N1 Co1 O55 91.58(18) . 1_655 ?
N10 Co1 O55 93.57(17) 1_554 1_655 ?
C2 N1 C6 117.1(5) . . ?
C2 N1 Co1 121.6(4) . . ?
C6 N1 Co1 121.3(4) . . ?
O58 Co2 O47 174.51(16) . . ?
O58 Co2 N25 94.75(17) . . ?
O47 Co2 N25 89.75(17) . . ?
O58 Co2 N13 87.78(17) . . ?
O47 Co2 N13 89.34(16) . . ?
N25 Co2 N13 86.56(19) . . ?
O58 Co2 N22 88.75(17) . 1_554 ?
O47 Co2 N22 94.58(17) . 1_554 ?
N25 Co2 N22 87.90(19) . 1_554 ?
N13 Co2 N22 173.2(2) . 1_554 ?
O58 Co2 O44 99.80(16) . . ?
O47 Co2 O44 75.96(15) . . ?
N25 Co2 O44 164.91(17) . . ?
N13 Co2 O44 97.93(19) . . ?
N22 Co2 O44 88.42(19) 1_554 . ?
N1 C2 C3 124.2(5) . . ?
C2 C3 C4 118.9(5) . . ?
C5 C4 C3 117.3(5) . . ?
C5 C4 C7 121.5(5) . . ?
C3 C4 C7 121.2(5) . . ?
C6 C5 C4 120.1(6) . . ?
N1 C6 C5 122.4(6) . . ?
C8 C7 C12 116.7(5) . . ?
C8 C7 C4 122.2(5) . . ?
C12 C7 C4 121.1(5) . . ?
C9 C8 C7 120.0(6) . . ?
N10 C9 C8 124.0(6) . . ?
C9 N10 C11 116.0(5) . . ?
C9 N10 Co1 120.4(4) . 1_556 ?
C11 N10 Co1 123.5(4) . 1_556 ?
N10 C11 C12 123.8(5) . . ?
C11 C12 C7 119.4(5) . . ?
C18 N13 C14 116.7(5) . . ?
C18 N13 Co2 124.3(4) . . ?
C14 N13 Co2 118.8(4) . . ?
C14 C15 C16 119.7(6) . . ?
N13 C14 C15 123.5(5) . . ?
C17 C16 C15 116.7(5) . . ?
C17 C16 C19 121.0(5) . . ?
C15 C16 C19 122.3(5) . . ?
C18 C17 C16 120.0(5) . . ?
C24 C19 C20 116.8(5) . . ?
C24 C19 C16 122.1(5) . . ?
C20 C19 C16 121.0(5) . . ?
N13 C18 C17 123.3(5) . . ?
N22 C21 C20 124.8(6) . . ?
C21 C20 C19 119.2(6) . . ?
C56 O58 Co2 133.0(4) . . ?
C56 O57 Co1 119.9(3) . 1_455 ?
O57 C56 O58 124.9(5) . . ?
O57 C56 C54 119.0(5) . . ?
O58 C56 C54 116.0(5) . . ?
C54 O55 Co1 115.0(3) . 1_455 ?
O55 C54 C48 111.9(4) . . ?
O55 C54 C56 108.8(5) . . ?
C48 C54 C56 110.8(4) . . ?
C52 C53 C48 122.3(6) . . ?
C53 C52 C51 119.3(7) . . ?
C50 C51 C52 119.1(6) . . ?
C51 C50 C49 121.2(7) . . ?
C50 C49 C48 120.2(6) . . ?
C53 C48 C49 117.8(5) . . ?
C53 C48 C54 122.2(5) . . ?
C49 C48 C54 119.9(5) . . ?
C45 O47 Co2 120.1(3) . . ?
C45 O46 Co1 134.0(4) . . ?
O46 C45 O47 125.8(5) . . ?
O46 C45 C43 115.4(5) . . ?
O47 C45 C43 118.8(5) . . ?
C43 O44 Co2 115.3(3) . . ?
O44 C43 C45 109.6(5) . . ?
O44 C43 C37 111.0(5) . . ?
C45 C43 C37 110.9(5) . . ?
C41 C42 C37 121.4(8) . . ?
C40 C41 C42 119.9(10) . . ?
C41 C40 C39 120.7(9) . . ?
C40 C39 C38 119.6(9) . . ?
C37 C38 C39 118.7(9) . . ?
C42 C37 C38 119.8(7) . . ?
C42 C37 C43 121.1(6) . . ?
C38 C37 C43 119.1(7) . . ?
C31 C36 C35 119.9(6) . . ?
N34 C35 C36 122.5(6) . . ?
C35 N34 C33 117.7(5) . . ?
C35 N34 Co1 120.0(4) . 2_746 ?
C33 N34 Co1 122.3(4) . 2_746 ?
N34 C33 C32 123.4(6) . . ?
C31 C32 C33 118.2(6) . . ?
C36 C31 C32 118.3(6) . . ?
C36 C31 C28 120.8(5) . . ?
C32 C31 C28 120.9(5) . . ?
N25 C30 C29 122.8(5) . . ?
C30 C29 C28 119.7(5) . . ?
C27 C28 C29 117.5(5) . . ?
C27 C28 C31 122.0(5) . . ?
C29 C28 C31 120.5(5) . . ?
C26 C27 C28 119.0(5) . . ?
N25 C26 C27 123.8(5) . . ?
C26 N25 C30 117.2(5) . . ?
C26 N25 Co2 122.6(4) . . ?
C30 N25 Co2 120.1(4) . . ?
C19 C24 C23 119.4(6) . . ?
N22 C23 C24 124.3(6) . . ?
C23 N22 C21 115.4(5) . . ?
C23 N22 Co2 122.7(4) . 1_556 ?
C21 N22 Co2 121.9(4) . 1_556 ?
O202 N201 O204 122.5(6) . . ?
O202 N201 O203 119.1(5) . . ?
O204 N201 O203 118.4(6) . . ?
O302 N301 O303 119.8(11) . . ?
O302 N301 O304 119.5(9) . . ?
O303 N301 O304 120.7(11) . . ?
O404 N401 O402 120.2(19) . . ?
O404 N401 O403 120(2) . . ?
O402 N401 O403 119(2) . . ?
N501 C502 C503 179.1(14) . . ?
C106 C101 C102 120.9(15) . . ?
C106 C101 C107 120.6(15) . . ?
C102 C101 C107 118.5(14) . . ?
C101 C102 C103 115.7(17) . . ?
C102 C103 C104 122.8(17) . . ?
C105 C104 C103 117.0(15) . . ?
C104 C105 C106 121.4(16) . . ?
C105 C106 C101 120.7(16) . . ?
O108 C107 C101 115.7(13) . . ?
O108 C107 C109 101.3(13) . . ?
C101 C107 C109 112.4(15) . . ?
O110 C109 C111 108.6(16) . . ?
O110 C109 C107 103.0(15) . . ?
C111 C109 C107 110.5(13) . . ?
C116 C111 C112 124(2) . . ?
C116 C111 C109 123(2) . . ?
C112 C111 C109 112(2) . . ?
C111 C112 C113 115(2) . . ?
C114 C113 C112 122(2) . . ?
C115 C114 C113 118(2) . . ?
C114 C115 C116 122(2) . . ?
C111 C116 C115 118(2) . . ?
N601 C602 C603 162(5) . . ?
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 O46 2.035(4) . ?
Co1 O57 2.077(4) 1_655 ?
Co1 N34 2.143(5) 2_756 ?
Co1 N1 2.164(4) . ?
Co1 N10 2.172(5) 1_554 ?
Co1 O55 2.183(4) 1_655 ?
N1 C2 1.338(8) . ?
N1 C6 1.348(7) . ?
Co2 O58 2.046(4) . ?
Co2 O47 2.089(4) . ?
Co2 N25 2.131(5) . ?
Co2 N13 2.170(5) . ?
Co2 N22 2.177(5) 1_554 ?
Co2 O44 2.180(5) . ?
C2 C3 1.378(8) . ?
C3 C4 1.399(8) . ?
C4 C5 1.391(8) . ?
C4 C7 1.479(8) . ?
C5 C6 1.387(8) . ?
C7 C8 1.380(8) . ?
C7 C12 1.413(8) . ?
C8 C9 1.379(8) . ?
C9 N10 1.346(8) . ?
N10 C11 1.350(8) . ?
C11 C12 1.376(9) . ?
N13 C18 1.338(7) . ?
N13 C14 1.349(7) . ?
C15 C14 1.379(8) . ?
C15 C16 1.394(8) . ?
C16 C17 1.393(8) . ?
C16 C19 1.474(8) . ?
C17 C18 1.382(8) . ?
C19 C24 1.384(9) . ?
C19 C20 1.404(8) . ?
C21 N22 1.341(8) . ?
C21 C20 1.371(8) . ?
O58 C56 1.260(7) . ?
O57 C56 1.253(8) . ?
C56 C54 1.542(7) . ?
O55 C54 1.430(7) . ?
C54 C48 1.508(8) . ?
C53 C52 1.372(10) . ?
C53 C48 1.389(9) . ?
C52 C51 1.403(12) . ?
C51 C50 1.372(11) . ?
C50 C49 1.389(10) . ?
C49 C48 1.394(8) . ?
O47 C45 1.258(8) . ?
O46 C45 1.253(7) . ?
C45 C43 1.528(8) . ?
O44 C43 1.434(7) . ?
C43 C37 1.534(9) . ?
C42 C41 1.371(12) . ?
C42 C37 1.379(11) . ?
C41 C40 1.358(16) . ?
C40 C39 1.397(17) . ?
C39 C38 1.407(12) . ?
C38 C37 1.394(10) . ?
C36 C31 1.376(8) . ?
C36 C35 1.392(9) . ?
C35 N34 1.334(8) . ?
N34 C33 1.343(8) . ?
C33 C32 1.395(9) . ?
C32 C31 1.392(8) . ?
C31 C28 1.495(7) . ?
C30 N25 1.352(8) . ?
C30 C29 1.380(8) . ?
C29 C28 1.404(8) . ?
C28 C27 1.392(8) . ?
C27 C26 1.387(8) . ?
C26 N25 1.339(7) . ?
C24 C23 1.388(9) . ?
C23 N22 1.337(8) . ?
N201 O202 1.241(7) . ?
N201 O204 1.244(7) . ?
N201 O203 1.277(7) . ?
N301 O302 1.262(12) . ?
N301 O303 1.262(14) . ?
N301 O304 1.273(12) . ?
N401 O404 1.233(18) . ?
N401 O402 1.26(2) . ?
N401 O403 1.27(2) . ?
N501 C502 1.137(14) . ?
C502 C503 1.409(18) . ?
C101 C106 1.401(17) . ?
C101 C102 1.43(2) . ?
C101 C107 1.47(2) . ?
C102 C103 1.43(2) . ?
C103 C104 1.46(2) . ?
C104 C105 1.38(2) . ?
C105 C106 1.401(19) . ?
C107 O108 1.408(17) . ?
C107 C109 1.62(2) . ?
C109 O110 1.45(2) . ?
C109 C111 1.55(3) . ?
C111 C116 1.43(2) . ?
C111 C112 1.45(2) . ?
C112 C113 1.50(2) . ?
C113 C114 1.44(3) . ?
C114 C115 1.43(2) . ?
C115 C116 1.44(2) . ?
N601 C602 1.18(3) . ?
C602 C603 1.42(3) . ?
