#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:45:52 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564346.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_1564346
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), (C2 H3 N), 0.6(O)
;
_chemical_formula_sum            'C62 H55 Co2 N9 O14.6'
_chemical_formula_weight         1277.61
_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
;
2021-02-11 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.1620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.20900(10)
_cell_length_b                   24.9298(3)
_cell_length_c                   11.44310(10)
_cell_measurement_reflns_used    24496
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.2120
_cell_measurement_theta_min      3.5300
_cell_volume                     2910.29(5)
_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 0.985
_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  0.0292
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_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            56441
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.871
_diffrn_reflns_theta_min         3.546
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.113
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.596
_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    1.458
_exptl_crystal_description       block
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.131
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 4842 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         11624
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0642
_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)+(0.0838P)²+6.0828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1738
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                11489
_reflns_number_total             11624
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1an00948f1.cif
_cod_data_source_block           6b@3R
_cod_depositor_comments
'Adding full bibliography for 1564341--1564354.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C62 H55 Co2 N9 O14.60'
_cod_database_code               1564346
_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   0.489
_shelx_estimated_absorpt_t_max   0.554
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 -0.02567(9) 0.51256(3) 0.52838(8) 0.0137(2) Uani 1 1 d . . . . .
N1 N -0.1095(5) 0.5910(2) 0.5248(4) 0.0173(10) Uani 1 1 d . . . . .
Co2 Co 0.47173(9) 0.43079(3) 0.51235(8) 0.0139(2) Uani 1 1 d . . . . .
C2 C -0.2323(7) 0.6002(3) 0.5559(7) 0.0264(14) Uani 1 1 d . . . . .
H2 H -0.280859 0.570678 0.583983 0.032 Uiso 1 1 calc R U . . .
C3 C -0.2932(7) 0.6493(3) 0.5503(7) 0.0252(14) Uani 1 1 d . . . . .
H3 H -0.381371 0.652966 0.572942 0.030 Uiso 1 1 calc R U . . .
C5 C -0.0967(7) 0.6842(3) 0.4744(7) 0.0305(16) Uani 1 1 d . . . . .
H5 H -0.047268 0.712556 0.442414 0.037 Uiso 1 1 calc R U . . .
C4 C -0.2248(6) 0.6936(3) 0.5112(6) 0.0223(13) Uani 1 1 d . . . . .
C6 C -0.0431(7) 0.6333(3) 0.4851(8) 0.0293(16) Uani 1 1 d . . . . .
H6 H 0.044817 0.628039 0.463294 0.035 Uiso 1 1 calc R U . . .
C7 C -0.2846(6) 0.7477(3) 0.5035(6) 0.0202(13) Uani 1 1 d . . . . .
C8 C -0.4208(7) 0.7545(3) 0.4858(8) 0.0329(16) Uani 1 1 d . . . . .
H8 H -0.477372 0.724455 0.475534 0.040 Uiso 1 1 calc R U . . .
C9 C -0.4700(7) 0.8065(3) 0.4838(7) 0.0323(17) Uani 1 1 d . . . . .
H9 H -0.562151 0.811321 0.474576 0.039 Uiso 1 1 calc R U . . .
C11 C -0.2653(7) 0.8432(3) 0.5032(8) 0.0330(17) Uani 1 1 d . . . . .
H11 H -0.209536 0.873754 0.505332 0.040 Uiso 1 1 calc R U . . .
N10 N -0.3931(5) 0.8509(2) 0.4943(5) 0.0189(11) Uani 1 1 d . . . . .
C12 C -0.2077(7) 0.7921(3) 0.5096(8) 0.0328(17) Uani 1 1 d . . . . .
H12 H -0.115169 0.788533 0.518081 0.039 Uiso 1 1 calc R U . . .
C14 C -0.1287(7) 0.5298(3) 0.2765(6) 0.0276(16) Uani 1 1 d . . . . .
H14 H -0.205874 0.537917 0.316854 0.033 Uiso 1 1 calc R U . . .
N13 N -0.0189(5) 0.5164(2) 0.3394(4) 0.0196(10) Uani 1 1 d . . . . .
C15 C -0.1329(7) 0.5323(3) 0.1562(6) 0.0284(16) Uani 1 1 d . . . . .
H15 H -0.212679 0.541365 0.115493 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0222(6) 0.5216(3) 0.0941(6) 0.0217(13) Uani 1 1 d . . . . .
C17 C 0.0927(7) 0.5104(4) 0.1597(6) 0.0348(18) Uani 1 1 d . . . . .
H17 H 0.172285 0.504105 0.121559 0.042 Uiso 1 1 calc R U . . .
C18 C 0.0901(7) 0.5086(4) 0.2808(6) 0.0346(18) Uani 1 1 d . . . . .
H18 H 0.169515 0.501411 0.323997 0.041 Uiso 1 1 calc R U . . .
C19 C -0.0228(7) 0.5215(3) -0.0349(5) 0.0213(13) Uani 1 1 d . . . . .
C20 C -0.1343(7) 0.5074(4) -0.1011(6) 0.0369(19) Uani 1 1 d . . . . .
H20 H -0.213088 0.498576 -0.063933 0.044 Uiso 1 1 calc R U . . .
C21 C -0.1295(7) 0.5063(4) -0.2213(6) 0.0335(18) Uani 1 1 d . . . . .
H21 H -0.207754 0.497427 -0.264604 0.040 Uiso 1 1 calc R U . . .
N22 N -0.0237(5) 0.5167(2) -0.2805(4) 0.0208(11) Uani 1 1 d . . . . .
C23 C 0.0833(8) 0.5318(4) -0.2175(6) 0.0356(19) Uani 1 1 d . . . . .
H23 H 0.159519 0.541593 -0.257542 0.043 Uiso 1 1 calc R U . . .
C24 C 0.0875(8) 0.5338(4) -0.0970(7) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.166510 0.543767 -0.056144 0.045 Uiso 1 1 calc R U . . .
N25 N 0.4733(5) 0.4292(2) 0.3235(5) 0.0198(11) Uani 1 1 d . . . . .
C26 C 0.3652(7) 0.4182(3) 0.2591(6) 0.0274(15) Uani 1 1 d . . . . .
H26 H 0.286404 0.412390 0.298845 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3599(7) 0.4146(3) 0.1374(6) 0.0312(17) Uani 1 1 d . . . . .
H27 H 0.280037 0.406043 0.096301 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4743(6) 0.4237(3) 0.0772(6) 0.0213(13) Uani 1 1 d . . . . .
C29 C 0.5857(7) 0.4359(4) 0.1447(6) 0.0363(19) Uani 1 1 d . . . . .
H29 H 0.665884 0.442504 0.107740 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5818(7) 0.4386(4) 0.2645(6) 0.0360(19) Uani 1 1 d . . . . .
H30 H 0.660132 0.447505 0.307604 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4745(6) 0.4226(3) -0.0512(6) 0.0222(13) Uani 1 1 d . . . . .
C32 C 0.3622(7) 0.4335(4) -0.1190(6) 0.0332(17) Uani 1 1 d . . . . .
H32 H 0.281809 0.440341 -0.082533 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3671(7) 0.4345(4) -0.2394(6) 0.0316(16) Uani 1 1 d . . . . .
H33 H 0.288650 0.442656 -0.283138 0.038 Uiso 1 1 calc R U . . .
N34 N 0.4750(5) 0.4248(2) -0.2981(4) 0.0193(11) Uani 1 1 d . . . . .
C35 C 0.5829(7) 0.4121(3) -0.2318(6) 0.0294(16) Uani 1 1 d . . . . .
H35 H 0.660845 0.403735 -0.270853 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5872(7) 0.4104(4) -0.1115(6) 0.0315(17) Uani 1 1 d . . . . .
H36 H 0.666145 0.401111 -0.069748 0.038 Uiso 1 1 calc R U . . .
C37 C 0.4082(6) 0.5790(3) 0.6505(7) 0.0296(15) Uani 1 1 d . . . . .
C38 C 0.4846(8) 0.5580(3) 0.7434(7) 0.0364(17) Uani 1 1 d . . . . .
H38 H 0.535204 0.526543 0.732141 0.044 Uiso 1 1 calc R U . . .
C39 C 0.4873(11) 0.5830(4) 0.8531(9) 0.054(2) Uani 1 1 d . . . . .
H39 H 0.535870 0.567191 0.916634 0.065 Uiso 1 1 calc R U . . .
C40 C 0.4211(12) 0.6295(5) 0.8697(10) 0.063(3) Uani 1 1 d . . . . .
H40 H 0.426843 0.647249 0.943150 0.076 Uiso 1 1 calc R U . . .
C41 C 0.3452(9) 0.6507(4) 0.7781(10) 0.054(3) Uani 1 1 d . . . . .
H41 H 0.295483 0.682308 0.789915 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3412(8) 0.6261(3) 0.6684(8) 0.0382(18) Uani 1 1 d . . . . .
H42 H 0.291717 0.641936 0.605438 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3960(6) 0.5498(3) 0.5337(6) 0.0209(13) Uani 1 1 d . . . . .
H43 H 0.389068 0.577179 0.469898 0.025 Uiso 1 1 calc R U . . .
O44 O 0.5081(5) 0.5169(2) 0.5150(4) 0.0227(10) Uani 1 1 d . . . . .
H44 H 0.529(9) 0.524(4) 0.466(8) 0.027 Uiso 1 1 d . U . . .
C45 C 0.2725(6) 0.5147(3) 0.5267(5) 0.0174(12) Uani 1 1 d . . . . .
O46 O 0.1655(4) 0.53867(18) 0.5348(4) 0.0181(9) Uani 1 1 d . . . . .
O47 O 0.2859(4) 0.46461(18) 0.5112(4) 0.0174(9) Uani 1 1 d . . . . .
C48 C 0.8973(7) 0.3560(3) 0.4307(8) 0.0327(17) Uani 1 1 d . . . . .
C49 C 0.9450(11) 0.3710(4) 0.3277(10) 0.056(2) Uani 1 1 d . . . . .
H49 H 0.976068 0.406619 0.318880 0.067 Uiso 1 1 calc R U . . .
C50 C 0.9502(14) 0.3357(7) 0.2336(12) 0.094(5) Uani 1 1 d . . . . .
H50 H 0.982453 0.346671 0.160616 0.112 Uiso 1 1 calc R U . . .
C51 C 0.9045(14) 0.2820(6) 0.2520(15) 0.089(5) Uani 1 1 d . . . . .
H51 H 0.905965 0.256887 0.189520 0.107 Uiso 1 1 calc R U . . .
C52 C 0.8592(11) 0.2663(5) 0.3565(15) 0.077(4) Uani 1 1 d . . . . .
H52 H 0.831888 0.230234 0.366932 0.093 Uiso 1 1 calc R U . . .
C53 C 0.8525(8) 0.3027(3) 0.4492(11) 0.052(3) Uani 1 1 d . . . . .
H53 H 0.819068 0.292147 0.522126 0.062 Uiso 1 1 calc R U . . .
C54 C 0.8911(6) 0.3940(3) 0.5316(6) 0.0212(13) Uani 1 1 d . . . . .
H54 H 0.884033 0.372539 0.604897 0.025 Uiso 1 1 calc R U . . .
O55 O 1.0051(4) 0.42682(19) 0.5432(4) 0.0234(9) Uani 1 1 d . . . . .
H55 H 1.053(8) 0.413(3) 0.611(7) 0.028 Uiso 1 1 d . U . . .
C56 C 0.7705(6) 0.4301(3) 0.5186(5) 0.0162(11) Uani 1 1 d . . . . .
O57 O 0.7854(4) 0.47971(18) 0.5130(4) 0.0175(9) Uani 1 1 d . . . . .
O58 O 0.6619(4) 0.40602(18) 0.5156(4) 0.0188(9) Uani 1 1 d . . . . .
N201 N 0.5074(7) 0.5666(3) 0.2368(7) 0.050(2) Uani 1 1 d D . . . .
O202 O 0.3943(6) 0.5488(3) 0.2460(6) 0.0514(16) Uani 1 1 d D . . . .
O203 O 0.5481(9) 0.5834(5) 0.1430(8) 0.101(4) Uani 1 1 d D . . . .
O204 O 0.5845(5) 0.5676(3) 0.3265(5) 0.0426(14) Uani 1 1 d D . . . .
N301 N 1.0061(15) 0.3865(8) 0.8415(15) 0.042(3) Uani 0.400(11) 1 d D . P A 1
O302 O 0.886(3) 0.3894(18) 0.817(5) 0.076(8) Uani 0.400(11) 1 d D . P A 1
O303 O 1.083(3) 0.3918(14) 0.762(2) 0.060(4) Uani 0.400(11) 1 d D . P A 1
O304 O 1.052(2) 0.3861(13) 0.9461(17) 0.066(4) Uani 0.400(11) 1 d D . P A 1
N401 N 0.950(2) 0.3894(11) 0.959(2) 0.042(3) Uani 0.270(9) 1 d D . P B 2
O402 O 0.907(5) 0.377(2) 0.857(3) 0.076(8) Uani 0.270(9) 1 d D . P B 2
O403 O 0.879(2) 0.4029(11) 1.038(2) 0.060(4) Uani 0.270(9) 1 d D . P B 2
O404 O 1.071(3) 0.384(2) 0.986(3) 0.066(4) Uani 0.270(9) 1 d D . P B 2
N501 N 0.8681(19) 0.3168(8) 0.8448(18) 0.042(3) Uani 0.331(8) 1 d D . P C 3
O502 O 0.888(5) 0.3668(11) 0.842(5) 0.076(8) Uani 0.331(8) 1 d D . P C 3
O503 O 0.797(2) 0.2935(9) 0.9134(19) 0.060(4) Uani 0.331(8) 1 d D . P C 3
O504 O 0.913(2) 0.2893(10) 0.7602(18) 0.066(4) Uani 0.331(8) 1 d D . P C 3
O1 O 1.1079(14) 0.3817(9) 0.7244(15) 0.068(6) Uani 0.600(11) 1 d . . P A 2
N601 N 0.2595(16) 0.6881(7) 0.4019(14) 0.116(5) Uani 1 1 d . . . . .
C602 C 0.2777(15) 0.6808(7) 0.3026(15) 0.086(4) Uani 1 1 d . . . . .
C603 C 0.298(2) 0.6710(9) 0.1797(18) 0.129(7) Uani 1 1 d . . . . .
H60A H 0.230583 0.646653 0.148307 0.194 Uiso 1 1 calc R U . . .
H60B H 0.384942 0.654794 0.171001 0.194 Uiso 1 1 calc R U . . .
H60C H 0.293832 0.705067 0.136865 0.194 Uiso 1 1 calc R U . . .
C101 C 1.1726(15) 0.1882(5) 0.9417(12) 0.075(4) Uani 1 1 d . . . . .
C102 C 1.0402(13) 0.1903(6) 0.9590(16) 0.088(5) Uani 1 1 d . . . . .
H102 H 0.984820 0.206254 0.900158 0.106 Uiso 1 1 calc R U . . .
C103 C 0.988(2) 0.1719(7) 1.0503(16) 0.112(7) Uani 1 1 d . . . . .
H103 H 0.895080 0.172030 1.054110 0.135 Uiso 1 1 calc R U . . .
C104 C 1.063(2) 0.1513(7) 1.1454(16) 0.102(6) Uani 1 1 d . . . . .
H104 H 1.024324 0.140413 1.215666 0.123 Uiso 1 1 calc R U . . .
C105 C 1.1993(18) 0.1478(7) 1.1316(13) 0.097(5) Uani 1 1 d . . . . .
H105 H 1.254505 0.133996 1.193147 0.117 Uiso 1 1 calc R U . . .
C106 C 1.2534(16) 0.1647(6) 1.0265(13) 0.084(4) Uani 1 1 d . . . . .
H106 H 1.344184 0.159944 1.014156 0.100 Uiso 1 1 calc R U . . .
C107 C 1.2297(15) 0.2179(6) 0.8405(14) 0.083(4) Uani 1 1 d . . . . .
H107 H 1.165758 0.217237 0.772049 0.100 Uiso 1 1 calc R U . . .
O108 O 1.3513(11) 0.1958(4) 0.8071(9) 0.095(3) Uani 1 1 d . . . . .
H108 H 1.370478 0.169370 0.849988 0.143 Uiso 1 1 calc R U . . .
C109 C 1.2567(16) 0.2781(7) 0.8786(13) 0.087(4) Uani 1 1 d . . . . .
H109 H 1.172017 0.295281 0.898974 0.104 Uiso 1 1 calc R U . . .
O110 O 1.3079(13) 0.3050(5) 0.7783(9) 0.100(3) Uani 1 1 d . . . . .
H110 H 1.381616 0.292152 0.763897 0.150 Uiso 1 1 calc R U . . .
C111 C 1.3513(16) 0.2825(5) 0.9803(13) 0.079(4) Uani 1 1 d . . . . .
C112 C 1.4834(18) 0.2828(6) 0.974(2) 0.111(6) Uani 1 1 d . . . . .
H112 H 1.517737 0.280484 0.897977 0.133 Uiso 1 1 calc R U . . .
C113 C 1.576(2) 0.2861(6) 1.0695(16) 0.108(6) Uani 1 1 d . . . . .
H113 H 1.667697 0.287676 1.060112 0.130 Uiso 1 1 calc R U . . .
C114 C 1.516(2) 0.2870(6) 1.1844(14) 0.113(7) Uani 1 1 d . . . . .
H114 H 1.569938 0.288865 1.253689 0.135 Uiso 1 1 calc R U . . .
C115 C 1.376(2) 0.2852(7) 1.1917(14) 0.096(5) Uani 1 1 d . . . . .
H115 H 1.336209 0.284735 1.265646 0.116 Uiso 1 1 calc R U . . .
C116 C 1.302(2) 0.2840(6) 1.0932(12) 0.097(5) Uani 1 1 d . . . . .
H116 H 1.209261 0.284259 1.099652 0.116 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 0.0181 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 174.63(18) . 1_455 ?
O46 Co1 N1 95.17(19) . . ?
O57 Co1 N1 89.39(19) 1_455 . ?
O46 Co1 O55 100.07(18) . 1_455 ?
O57 Co1 O55 75.60(17) 1_455 1_455 ?
N1 Co1 O55 164.25(19) . 1_455 ?
O46 Co1 N13 87.47(19) . . ?
O57 Co1 N13 89.85(19) 1_455 . ?
N1 Co1 N13 88.2(2) . . ?
O55 Co1 N13 96.4(2) 1_455 . ?
O46 Co1 N22 88.66(19) . 1_556 ?
O57 Co1 N22 94.35(19) 1_455 1_556 ?
N1 Co1 N22 88.0(2) . 1_556 ?
O55 Co1 N22 88.4(2) 1_455 1_556 ?
N13 Co1 N22 174.3(2) . 1_556 ?
C2 N1 C6 116.6(6) . . ?
C2 N1 Co1 122.1(4) . . ?
C6 N1 Co1 121.2(4) . . ?
O58 Co2 O47 173.66(18) . . ?
O58 Co2 N10 94.24(19) . 2_546 ?
O47 Co2 N10 92.09(19) . 2_546 ?
O58 Co2 N25 88.27(19) . . ?
O47 Co2 N25 92.42(18) . . ?
N10 Co2 N25 87.9(2) 2_546 . ?
O58 Co2 N34 88.98(19) . 1_556 ?
O47 Co2 N34 90.79(19) . 1_556 ?
N10 Co2 N34 87.9(2) 2_546 1_556 ?
N25 Co2 N34 174.8(2) . 1_556 ?
O58 Co2 O44 97.86(18) . . ?
O47 Co2 O44 75.83(18) . . ?
N10 Co2 O44 167.9(2) 2_546 . ?
N25 Co2 O44 91.4(2) . . ?
N34 Co2 O44 93.3(2) 1_556 . ?
N1 C2 C3 124.6(6) . . ?
C2 C3 C4 119.4(6) . . ?
C6 C5 C4 119.6(6) . . ?
C3 C4 C5 116.6(6) . . ?
C3 C4 C7 122.1(6) . . ?
C5 C4 C7 121.3(6) . . ?
N1 C6 C5 123.1(6) . . ?
C12 C7 C8 118.5(6) . . ?
C12 C7 C4 120.2(6) . . ?
C8 C7 C4 121.3(6) . . ?
C9 C8 C7 117.9(7) . . ?
N10 C9 C8 123.4(7) . . ?
N10 C11 C12 123.1(7) . . ?
C11 N10 C9 117.1(6) . . ?
C11 N10 Co2 120.3(5) . 2_556 ?
C9 N10 Co2 122.5(4) . 2_556 ?
C7 C12 C11 119.8(6) . . ?
N13 C14 C15 122.6(6) . . ?
C18 N13 C14 117.3(6) . . ?
C18 N13 Co1 123.6(4) . . ?
C14 N13 Co1 119.0(4) . . ?
C14 C15 C16 120.6(6) . . ?
C15 C16 C17 116.6(6) . . ?
C15 C16 C19 122.8(6) . . ?
C17 C16 C19 120.6(6) . . ?
C18 C17 C16 119.7(6) . . ?
N13 C18 C17 123.0(6) . . ?
C24 C19 C20 116.1(6) . . ?
C24 C19 C16 122.6(6) . . ?
C20 C19 C16 121.2(6) . . ?
C21 C20 C19 119.4(7) . . ?
N22 C21 C20 124.6(7) . . ?
C21 N22 C23 116.4(6) . . ?
C21 N22 Co1 121.7(4) . 1_554 ?
C23 N22 Co1 121.8(4) . 1_554 ?
N22 C23 C24 122.9(7) . . ?
C23 C24 C19 120.6(7) . . ?
C26 N25 C30 116.2(6) . . ?
C26 N25 Co2 121.3(4) . . ?
C30 N25 Co2 122.5(5) . . ?
N25 C26 C27 124.5(6) . . ?
C26 C27 C28 118.7(6) . . ?
C29 C28 C27 116.4(6) . . ?
C29 C28 C31 122.0(6) . . ?
C27 C28 C31 121.5(6) . . ?
C30 C29 C28 120.9(7) . . ?
N25 C30 C29 123.3(7) . . ?
C32 C31 C36 116.5(6) . . ?
C32 C31 C28 121.5(6) . . ?
C36 C31 C28 122.0(6) . . ?
C33 C32 C31 120.1(6) . . ?
N34 C33 C32 124.1(6) . . ?
C33 N34 C35 115.6(6) . . ?
C33 N34 Co2 120.6(4) . 1_554 ?
C35 N34 Co2 123.9(5) . 1_554 ?
N34 C35 C36 124.2(7) . . ?
C35 C36 C31 119.4(7) . . ?
C42 C37 C38 118.2(7) . . ?
C42 C37 C43 120.8(7) . . ?
C38 C37 C43 121.0(6) . . ?
C37 C38 C39 120.5(8) . . ?
C40 C39 C38 120.8(10) . . ?
C39 C40 C41 119.1(9) . . ?
C40 C41 C42 120.6(9) . . ?
C37 C42 C41 120.7(8) . . ?
O44 C43 C37 111.4(5) . . ?
O44 C43 C45 109.0(5) . . ?
C37 C43 C45 111.0(5) . . ?
C43 O44 Co2 115.4(4) . . ?
O46 C45 O47 125.4(6) . . ?
O46 C45 C43 116.2(6) . . ?
O47 C45 C43 118.4(5) . . ?
C45 O46 Co1 132.5(4) . . ?
C45 O47 Co2 120.1(4) . . ?
C49 C48 C53 121.2(8) . . ?
C49 C48 C54 121.8(7) . . ?
C53 C48 C54 116.9(8) . . ?
C48 C49 C50 121.8(12) . . ?
C49 C50 C51 117.0(14) . . ?
C52 C51 C50 121.4(10) . . ?
C51 C52 C53 120.7(12) . . ?
C52 C53 C48 117.8(11) . . ?
O55 C54 C48 112.1(6) . . ?
O55 C54 C56 108.9(5) . . ?
C48 C54 C56 110.8(5) . . ?
C54 O55 Co1 116.3(4) . 1_655 ?
O57 C56 O58 125.4(6) . . ?
O57 C56 C54 119.3(5) . . ?
O58 C56 C54 115.3(6) . . ?
C56 O57 Co1 119.8(4) . 1_655 ?
C56 O58 Co2 133.9(4) . . ?
O203 N201 O202 122.4(9) . . ?
O203 N201 O204 118.4(8) . . ?
O202 N201 O204 119.2(7) . . ?
O303 N301 O302 119(3) . . ?
O303 N301 O304 118(2) . . ?
O302 N301 O304 122(3) . . ?
O403 N401 O402 124(3) . . ?
O403 N401 O404 117(3) . . ?
O402 N401 O404 119(3) . . ?
O503 N501 O502 125(3) . . ?
O503 N501 O504 117(2) . . ?
O502 N501 O504 117(3) . . ?
N601 C602 C603 179(2) . . ?
C102 C101 C106 118.7(15) . . ?
C102 C101 C107 120.1(14) . . ?
C106 C101 C107 120.7(14) . . ?
C103 C102 C101 123.2(19) . . ?
C102 C103 C104 122(2) . . ?
C105 C104 C103 116.7(16) . . ?
C104 C105 C106 120.0(15) . . ?
C101 C106 C105 119.0(15) . . ?
O108 C107 C101 112.4(13) . . ?
O108 C107 C109 107.3(12) . . ?
C101 C107 C109 108.8(11) . . ?
O110 C109 C111 110.1(13) . . ?
O110 C109 C107 106.6(11) . . ?
C111 C109 C107 112.8(14) . . ?
C112 C111 C116 116.3(18) . . ?
C112 C111 C109 125.3(16) . . ?
C116 C111 C109 118.3(15) . . ?
C111 C112 C113 126(2) . . ?
C112 C113 C114 114(2) . . ?
C115 C114 C113 120.0(17) . . ?
C116 C115 C114 118.9(17) . . ?
C115 C116 C111 125(2) . . ?
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 2.056(4) . ?
Co1 O57 2.096(4) 1_455 ?
Co1 N1 2.135(5) . ?
Co1 O55 2.166(5) 1_455 ?
Co1 N13 2.168(5) . ?
Co1 N22 2.189(5) 1_556 ?
N1 C2 1.335(9) . ?
N1 C6 1.341(9) . ?
Co2 O58 2.036(4) . ?
Co2 O47 2.076(4) . ?
Co2 N10 2.148(6) 2_546 ?
Co2 N25 2.162(5) . ?
Co2 N34 2.173(5) 1_556 ?
Co2 O44 2.179(5) . ?
C2 C3 1.374(10) . ?
C3 C4 1.389(9) . ?
C5 C6 1.385(10) . ?
C5 C4 1.409(10) . ?
C4 C7 1.483(7) . ?
C7 C12 1.356(10) . ?
C7 C8 1.408(10) . ?
C8 C9 1.391(11) . ?
C9 N10 1.358(9) . ?
C11 N10 1.319(9) . ?
C11 C12 1.406(10) . ?
C14 N13 1.351(9) . ?
C14 C15 1.377(9) . ?
N13 C18 1.335(9) . ?
C15 C16 1.383(9) . ?
C16 C17 1.397(9) . ?
C16 C19 1.476(9) . ?
C17 C18 1.388(10) . ?
C19 C24 1.388(10) . ?
C19 C20 1.389(10) . ?
C20 C21 1.378(9) . ?
C21 N22 1.323(9) . ?
N22 C23 1.340(9) . ?
C23 C24 1.378(11) . ?
N25 C26 1.331(9) . ?
N25 C30 1.340(9) . ?
C26 C27 1.395(10) . ?
C27 C28 1.397(10) . ?
C28 C29 1.384(10) . ?
C28 C31 1.470(9) . ?
C29 C30 1.374(10) . ?
C31 C32 1.387(10) . ?
C31 C36 1.396(10) . ?
C32 C33 1.380(10) . ?
C33 N34 1.334(9) . ?
N34 C35 1.351(9) . ?
C35 C36 1.377(10) . ?
C37 C42 1.378(10) . ?
C37 C38 1.397(12) . ?
C37 C43 1.522(10) . ?
C38 C39 1.400(12) . ?
C39 C40 1.360(15) . ?
C40 C41 1.384(15) . ?
C41 C42 1.397(13) . ?
C43 O44 1.431(8) . ?
C43 C45 1.534(9) . ?
C45 O46 1.252(8) . ?
C45 O47 1.269(9) . ?
C48 C49 1.345(14) . ?
C48 C53 1.425(12) . ?
C48 C54 1.498(10) . ?
C49 C50 1.393(14) . ?
C50 C51 1.44(2) . ?
C51 C52 1.36(2) . ?
C52 C53 1.399(15) . ?
C54 O55 1.424(8) . ?
C54 C56 1.527(9) . ?
C56 O57 1.248(8) . ?
C56 O58 1.261(8) . ?
N201 O203 1.239(10) . ?
N201 O202 1.245(10) . ?
N201 O204 1.270(10) . ?
N301 O303 1.23(2) . ?
N301 O302 1.25(2) . ?
N301 O304 1.27(2) . ?
N401 O403 1.23(2) . ?
N401 O402 1.26(3) . ?
N401 O404 1.27(2) . ?
N501 O503 1.234(19) . ?
N501 O502 1.26(3) . ?
N501 O504 1.28(2) . ?
N601 C602 1.17(2) . ?
C602 C603 1.45(3) . ?
C101 C102 1.375(19) . ?
C101 C106 1.381(19) . ?
C101 C107 1.510(19) . ?
C102 C103 1.28(2) . ?
C103 C104 1.41(3) . ?
C104 C105 1.41(2) . ?
C105 C106 1.41(2) . ?
C107 O108 1.424(16) . ?
C107 C109 1.58(2) . ?
C109 O110 1.444(16) . ?
C109 C111 1.49(2) . ?
C111 C112 1.35(2) . ?
C111 C116 1.41(2) . ?
C112 C113 1.42(2) . ?
C113 C114 1.47(3) . ?
C114 C115 1.44(3) . ?
C115 C116 1.33(2) . ?
