#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:45:52 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564349.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_1564349
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), 0.494(O)
;
_chemical_formula_sum            'C62 H55 Co2 N9 O14.49'
_chemical_formula_weight         1275.86
_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                 91.9910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.20100(10)
_cell_length_b                   24.9173(4)
_cell_length_c                   11.43790(10)
_cell_measurement_reflns_used    15833
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      72.0870
_cell_measurement_theta_min      3.5250
_cell_volume                     2905.55(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (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      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55214
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.551
_diffrn_reflns_theta_min         3.548
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.119
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (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             1320
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 4509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         11460
_refine_ls_number_restraints     636
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0746
_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)+(0.1021P)²+7.3406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                11207
_reflns_number_total             11460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1an00948f1.cif
_cod_data_source_block           6b@3S
_cod_depositor_comments
'Adding full bibliography for 1564341--1564354.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1564349
_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   0.333
_shelx_estimated_absorpt_t_max   0.551
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 -0.02828(10) 0.43072(4) 0.53292(9) 0.0151(3) Uani 1 1 d . . . . .
N1 N -0.0229(6) 0.4282(3) 0.3441(5) 0.0195(12) Uani 1 1 d . . . . .
C3 C 0.0882(8) 0.4319(5) 0.1631(7) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.168103 0.437629 0.124662 0.045 Uiso 1 1 calc R U . . .
Co2 Co 0.46881(10) 0.51183(4) 0.51658(9) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.0860(8) 0.4348(5) 0.2830(7) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.166045 0.441935 0.325102 0.044 Uiso 1 1 calc R U . . .
C4 C -0.0259(7) 0.4207(3) 0.0977(6) 0.0232(16) Uani 1 1 d . . . . .
C5 C -0.1365(8) 0.4110(5) 0.1612(7) 0.036(2) Uani 1 1 d . . . . .
H5 H -0.216511 0.401842 0.121160 0.043 Uiso 1 1 calc R U . . .
C6 C -0.1323(8) 0.4143(4) 0.2822(7) 0.0301(19) Uani 1 1 d . . . . .
H6 H -0.209626 0.406543 0.323027 0.036 Uiso 1 1 calc R U . . .
C7 C -0.0258(8) 0.4200(3) -0.0311(6) 0.0238(16) Uani 1 1 d . . . . .
C8 C 0.0816(10) 0.4064(5) -0.0931(8) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.159598 0.395194 -0.052376 0.057 Uiso 1 1 calc R U . . .
C9 C 0.0786(10) 0.4086(5) -0.2132(8) 0.042(3) Uani 1 1 d . . . . .
H9 H 0.154732 0.398131 -0.253043 0.051 Uiso 1 1 calc R U . . .
N10 N -0.0274(6) 0.4249(3) -0.2769(5) 0.0233(13) Uani 1 1 d . . . . .
C12 C -0.1399(8) 0.4331(6) -0.0966(7) 0.043(3) Uani 1 1 d . . . . .
H12 H -0.219465 0.440762 -0.059125 0.051 Uiso 1 1 calc R U . . .
C11 C -0.1337(8) 0.4347(5) -0.2174(7) 0.038(2) Uani 1 1 d . . . . .
H11 H -0.211847 0.443432 -0.260817 0.046 Uiso 1 1 calc R U . . .
N13 N 0.3914(6) 0.5918(3) 0.5106(6) 0.0228(13) Uani 1 1 d . . . . .
C14 C 0.4681(9) 0.6357(4) 0.5176(9) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.560275 0.630569 0.524960 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4199(9) 0.6888(4) 0.5146(10) 0.038(2) Uani 1 1 d . . . . .
H15 H 0.476623 0.718908 0.523483 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2859(8) 0.6947(3) 0.4982(7) 0.0218(15) Uani 1 1 d . . . . .
C19 C 0.2263(8) 0.7497(3) 0.4899(8) 0.0268(17) Uani 1 1 d . . . . .
C18 C 0.2641(9) 0.6002(4) 0.5021(10) 0.039(2) Uani 1 1 d . . . . .
H18 H 0.207752 0.569838 0.500778 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2074(9) 0.6507(4) 0.4948(10) 0.040(2) Uani 1 1 d . . . . .
H17 H 0.114849 0.654450 0.487562 0.048 Uiso 1 1 calc R U . . .
C20 C 0.0976(8) 0.7597(3) 0.5260(9) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.047808 0.731481 0.558337 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0441(8) 0.8103(3) 0.5145(9) 0.0315(19) Uani 1 1 d . . . . .
H21 H -0.043775 0.815805 0.536551 0.038 Uiso 1 1 calc R U . . .
N22 N 0.1112(6) 0.8520(2) 0.4735(5) 0.0186(12) Uani 1 1 d . . . . .
C23 C 0.2352(8) 0.8426(3) 0.4421(8) 0.0271(17) Uani 1 1 d . . . . .
H23 H 0.284337 0.871853 0.413518 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2950(8) 0.7931(3) 0.4489(8) 0.0264(17) Uani 1 1 d . . . . .
H24 H 0.382888 0.788840 0.425606 0.032 Uiso 1 1 calc R U . . .
N25 N 0.4704(6) 0.5144(3) 0.3281(5) 0.0204(12) Uani 1 1 d . . . . .
C26 C 0.3621(8) 0.5258(4) 0.2630(7) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.283364 0.532031 0.302804 0.038 Uiso 1 1 calc R U . . .
C27 C 0.3565(8) 0.5291(4) 0.1428(7) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.276513 0.537713 0.101979 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4706(8) 0.5194(3) 0.0818(7) 0.0242(16) Uani 1 1 d . . . . .
C29 C 0.5817(9) 0.5075(5) 0.1480(7) 0.042(2) Uani 1 1 d . . . . .
H29 H 0.662209 0.501453 0.110695 0.050 Uiso 1 1 calc R U . . .
C30 C 0.5774(9) 0.5041(5) 0.2696(7) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.654818 0.493818 0.312455 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4694(8) 0.5200(3) -0.0473(7) 0.0250(16) Uani 1 1 d . . . . .
C32 C 0.5838(8) 0.5317(4) -0.1072(7) 0.034(2) Uani 1 1 d . . . . .
H32 H 0.662911 0.540888 -0.065756 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5784(8) 0.5294(4) -0.2279(8) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.656689 0.536889 -0.267389 0.039 Uiso 1 1 calc R U . . .
N34 N 0.4718(6) 0.5174(3) -0.2930(5) 0.0218(13) Uani 1 1 d . . . . .
C35 C 0.3625(8) 0.5075(5) -0.2353(7) 0.038(2) Uani 1 1 d . . . . .
H35 H 0.284517 0.498860 -0.279136 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3582(8) 0.5092(5) -0.1134(7) 0.036(2) Uani 1 1 d . . . . .
H36 H 0.277771 0.502761 -0.076336 0.043 Uiso 1 1 calc R U . . .
C37 C 0.8968(8) 0.5879(3) 0.4399(9) 0.0330(19) Uani 1 1 d . . . . .
C38 C 0.8501(10) 0.6407(4) 0.4550(11) 0.047(3) Uani 1 1 d . . . . .
H38 H 0.814791 0.651291 0.527227 0.056 Uiso 1 1 calc R U . . .
C39 C 0.8564(13) 0.6767(5) 0.3637(16) 0.073(4) Uani 1 1 d . . . . .
H39 H 0.825257 0.712265 0.373833 0.087 Uiso 1 1 calc R U . . .
C42 C 0.9447(12) 0.5738(5) 0.3360(11) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.973509 0.537950 0.324624 0.064 Uiso 1 1 calc R U . . .
C41 C 0.9530(17) 0.6109(7) 0.2440(14) 0.088(5) Uani 1 1 d . . . . .
H41 H 0.990324 0.600499 0.172457 0.106 Uiso 1 1 calc R U . . .
C40 C 0.9071(16) 0.6621(6) 0.2578(16) 0.086(5) Uani 1 1 d . . . . .
H40 H 0.910115 0.687242 0.195494 0.103 Uiso 1 1 calc R U . . .
C43 C 0.8879(7) 0.5492(3) 0.5388(8) 0.0249(16) Uani 1 1 d D . . . .
H43 H 0.879270 0.570116 0.612779 0.030 Uiso 1 1 calc R U . . .
O44 O 1.0028(5) 0.5164(2) 0.5506(5) 0.0274(12) Uani 1 1 d D . . . .
H44 H 1.038(7) 0.523(4) 0.617(4) 0.033 Uiso 1 1 d D U . . .
C45 C 0.7675(7) 0.5128(3) 0.5231(5) 0.0189(14) Uani 1 1 d . . . . .
O46 O 0.6594(5) 0.5369(2) 0.5196(4) 0.0194(10) Uani 1 1 d . . . . .
O58 O 0.2824(5) 0.4783(2) 0.5159(4) 0.0191(10) Uani 1 1 d . . . . .
O57 O 0.1620(5) 0.4042(2) 0.5389(4) 0.0195(10) Uani 1 1 d . . . . .
C56 C 0.2697(7) 0.4280(3) 0.5308(5) 0.0170(13) Uani 1 1 d . . . . .
O55 O 0.5048(5) 0.4259(2) 0.5167(5) 0.0229(11) Uani 1 1 d D . . . .
H55 H 0.520(7) 0.421(3) 0.446(3) 0.028 Uiso 1 1 d D U . . .
C54 C 0.3931(7) 0.3932(3) 0.5371(7) 0.0240(16) Uani 1 1 d D . . . .
H54 H 0.385641 0.365836 0.473305 0.029 Uiso 1 1 calc R U . . .
C53 C 0.3370(9) 0.3173(4) 0.6716(9) 0.041(2) Uani 1 1 d . . . . .
H53 H 0.284538 0.302208 0.609667 0.049 Uiso 1 1 calc R U . . .
C52 C 0.3433(12) 0.2926(5) 0.7809(11) 0.057(3) Uani 1 1 d . . . . .
H52 H 0.293590 0.261005 0.793054 0.068 Uiso 1 1 calc R U . . .
C51 C 0.4201(14) 0.3132(5) 0.8719(11) 0.063(3) Uani 1 1 d . . . . .
H51 H 0.423771 0.295744 0.945843 0.075 Uiso 1 1 calc R U . . .
C50 C 0.4912(13) 0.3590(5) 0.8544(10) 0.055(3) Uani 1 1 d . . . . .
H50 H 0.544733 0.373531 0.916137 0.067 Uiso 1 1 calc R U . . .
C49 C 0.4845(9) 0.3842(4) 0.7454(8) 0.037(2) Uani 1 1 d . . . . .
H49 H 0.533798 0.415945 0.733777 0.045 Uiso 1 1 calc R U . . .
C48 C 0.4071(7) 0.3637(3) 0.6535(8) 0.0280(17) Uani 1 1 d . . . . .
O47 O 0.7833(5) 0.4636(2) 0.5179(4) 0.0191(10) Uani 1 1 d . . . . .
N201 N 0.5003(9) 0.3787(4) 0.2384(8) 0.055(3) Uani 1 1 d D . . . .
O202 O 0.3874(7) 0.3954(4) 0.2507(7) 0.055(2) Uani 1 1 d D . . . .
O203 O 0.5406(11) 0.3633(6) 0.1411(9) 0.109(5) Uani 1 1 d D . . . .
O204 O 0.5814(6) 0.3762(3) 0.3264(6) 0.0463(17) Uani 1 1 d D . . . .
N301 N 1.0023(15) 0.5539(8) 0.8539(15) 0.051(4) Uani 0.505(12) 1 d D . P A 1
O302 O 1.048(2) 0.5517(11) 0.9568(17) 0.070(5) Uani 0.505(12) 1 d D . P A 1
O303 O 0.881(3) 0.556(3) 0.828(4) 0.084(9) Uani 0.505(12) 1 d D . P A 1
O304 O 1.0814(18) 0.5455(11) 0.7747(17) 0.063(4) Uani 0.505(12) 1 d D . P A 1
N401 N 0.946(2) 0.5533(13) 0.966(2) 0.051(4) Uani 0.291(11) 1 d D . P B 2
O402 O 1.063(3) 0.561(2) 0.994(4) 0.070(5) Uani 0.291(11) 1 d D . P B 2
O403 O 0.900(6) 0.559(6) 0.862(4) 0.084(9) Uani 0.291(11) 1 d D . P B 2
O404 O 0.871(2) 0.5406(14) 1.046(2) 0.063(4) Uani 0.291(11) 1 d D . P B 2
O405 O 1.1015(19) 0.5660(10) 0.7254(19) 0.061(6) Uani 0.495(12) 1 d . . P A 2
N501 N 0.865(3) 0.6282(14) 0.842(3) 0.051(4) Uani 0.204(9) 1 d D . P C 3
O502 O 0.791(4) 0.6517(18) 0.910(3) 0.070(5) Uani 0.204(9) 1 d D . P C 3
O503 O 0.892(7) 0.5787(16) 0.842(7) 0.084(9) Uani 0.204(9) 1 d D . P C 3
O504 O 0.916(3) 0.6577(17) 0.764(3) 0.063(4) Uani 0.204(9) 1 d D . P C 3
C101 C 0.646(3) 0.1608(13) 0.0203(19) 0.189(6) Uani 1 1 d D U . . .
C102 C 0.509(3) 0.1627(13) 0.0307(19) 0.192(6) Uani 1 1 d D U . . .
H102 H 0.472430 0.167012 0.105388 0.231 Uiso 1 1 calc R U . . .
C103 C 0.426(2) 0.1582(10) -0.070(2) 0.177(7) Uani 1 1 d D U . . .
H103 H 0.333553 0.155190 -0.062838 0.213 Uiso 1 1 calc R U . . .
C104 C 0.480(3) 0.1580(11) -0.1822(19) 0.186(8) Uani 1 1 d D U . . .
H104 H 0.424629 0.155672 -0.250379 0.223 Uiso 1 1 calc R U . . .
C105 C 0.618(3) 0.1614(12) -0.1927(19) 0.186(7) Uani 1 1 d D U . . .
H105 H 0.654125 0.164385 -0.267802 0.223 Uiso 1 1 calc R U . . .
C106 C 0.701(2) 0.1604(12) -0.092(2) 0.188(6) Uani 1 1 d D U . . .
H106 H 0.793501 0.159413 -0.098559 0.226 Uiso 1 1 calc R U . . .
C107 C 0.748(4) 0.1623(10) 0.122(3) 0.186(6) Uani 1 1 d D U . . .
H107 H 0.832079 0.144111 0.104926 0.223 Uiso 1 1 calc R U . . .
O108 O 0.680(3) 0.1381(9) 0.2146(19) 0.203(8) Uani 1 1 d . U . . .
H108 H 0.729528 0.137227 0.275025 0.305 Uiso 1 1 calc R U . . .
C109 C 0.765(4) 0.2247(10) 0.159(3) 0.187(6) Uani 1 1 d D U . . .
H109 H 0.827499 0.228004 0.227377 0.225 Uiso 1 1 calc R U . . .
O110 O 0.640(3) 0.2473(8) 0.1862(17) 0.188(7) Uani 1 1 d . U . . .
H110 H 0.590840 0.222933 0.209964 0.283 Uiso 1 1 calc R U . . .
C111 C 0.820(3) 0.2496(7) 0.0566(17) 0.190(6) Uani 1 1 d D U . . .
C112 C 0.958(3) 0.2509(11) 0.049(2) 0.193(7) Uani 1 1 d D U . . .
H112 H 1.012713 0.238040 0.111808 0.231 Uiso 1 1 calc R U . . .
C113 C 1.013(2) 0.2712(12) -0.052(2) 0.193(7) Uani 1 1 d D U . . .
H113 H 1.105912 0.274522 -0.056471 0.232 Uiso 1 1 calc R U . . .
C114 C 0.930(3) 0.2866(12) -0.148(2) 0.194(7) Uani 1 1 d D U . . .
H114 H 0.965794 0.292200 -0.222609 0.233 Uiso 1 1 calc R U . . .
C115 C 0.795(3) 0.2937(12) -0.132(2) 0.192(7) Uani 1 1 d D U . . .
H115 H 0.740560 0.308007 -0.193672 0.230 Uiso 1 1 calc R U . . .
C116 C 0.742(3) 0.2793(12) -0.024(2) 0.189(6) Uani 1 1 d D U . . .
H116 H 0.654681 0.289301 -0.006795 0.226 Uiso 1 1 calc R U . . .
N601 N 0.733(2) 0.7593(7) 0.6012(15) 0.111(6) Uani 1 1 d . U . . .
C602 C 0.726(2) 0.7667(8) 0.6981(18) 0.096(5) Uani 1 1 d . U . . .
C603 C 0.729(4) 0.7778(11) 0.822(2) 0.183(15) Uani 1 1 d . U . . .
H60A H 0.805226 0.800411 0.842552 0.275 Uiso 1 1 calc R U . . .
H60B H 0.735622 0.744026 0.865671 0.275 Uiso 1 1 calc R U . . .
H60C H 0.648606 0.796623 0.842195 0.275 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
O57 Co1 O47 174.8(2) . 1_455 ?
O57 Co1 N22 94.5(2) . 2_546 ?
O47 Co1 N22 89.8(2) 1_455 2_546 ?
O57 Co1 N1 88.1(2) . . ?
O47 Co1 N1 89.1(2) 1_455 . ?
N22 Co1 N1 87.8(2) 2_546 . ?
O57 Co1 O44 100.3(2) . 1_455 ?
O47 Co1 O44 75.6(2) 1_455 1_455 ?
N22 Co1 O44 164.7(2) 2_546 1_455 ?
N1 Co1 O44 96.5(2) . 1_455 ?
O57 Co1 N10 88.5(2) . 1_556 ?
O47 Co1 N10 94.6(2) 1_455 1_556 ?
N22 Co1 N10 87.8(3) 2_546 1_556 ?
N1 Co1 N10 174.3(3) . 1_556 ?
O44 Co1 N10 88.7(3) 1_455 1_556 ?
C2 N1 C6 116.4(6) . . ?
C2 N1 Co1 124.4(5) . . ?
C6 N1 Co1 118.9(5) . . ?
C2 C3 C4 120.3(7) . . ?
O46 Co2 O58 174.1(2) . . ?
O46 Co2 N13 93.8(2) . . ?
O58 Co2 N13 92.2(2) . . ?
O46 Co2 N25 88.1(2) . . ?
O58 Co2 N25 92.7(2) . . ?
N13 Co2 N25 87.5(3) . . ?
O46 Co2 O55 98.1(2) . . ?
O58 Co2 O55 76.0(2) . . ?
N13 Co2 O55 168.0(2) . . ?
N25 Co2 O55 91.3(2) . . ?
O46 Co2 N34 89.1(2) . 1_556 ?
O58 Co2 N34 90.6(2) . 1_556 ?
N13 Co2 N34 88.0(3) . 1_556 ?
N25 Co2 N34 174.5(3) . 1_556 ?
O55 Co2 N34 93.8(2) . 1_556 ?
N1 C2 C3 123.7(7) . . ?
C5 C4 C3 115.8(7) . . ?
C5 C4 C7 123.5(7) . . ?
C3 C4 C7 120.7(7) . . ?
C4 C5 C6 121.1(7) . . ?
N1 C6 C5 122.4(7) . . ?
C8 C7 C12 116.5(7) . . ?
C8 C7 C4 123.4(7) . . ?
C12 C7 C4 120.1(7) . . ?
C7 C8 C9 121.2(8) . . ?
N10 C9 C8 122.8(8) . . ?
C11 N10 C9 115.8(7) . . ?
C11 N10 Co1 121.8(5) . 1_554 ?
C9 N10 Co1 122.3(5) . 1_554 ?
C11 C12 C7 118.3(7) . . ?
N10 C11 C12 125.1(8) . . ?
C18 N13 C14 116.5(7) . . ?
C18 N13 Co2 120.8(6) . . ?
C14 N13 Co2 122.7(5) . . ?
N13 C14 C15 124.0(8) . . ?
C16 C15 C14 116.3(8) . . ?
C17 C16 C15 119.9(8) . . ?
C17 C16 C19 119.9(7) . . ?
C15 C16 C19 120.1(7) . . ?
C24 C19 C20 116.8(8) . . ?
C24 C19 C16 121.8(7) . . ?
C20 C19 C16 121.4(7) . . ?
N13 C18 C17 123.9(8) . . ?
C16 C17 C18 119.1(8) . . ?
C21 C20 C19 120.1(8) . . ?
N22 C21 C20 122.6(8) . . ?
C21 N22 C23 117.0(7) . . ?
C21 N22 Co1 121.2(5) . 2_556 ?
C23 N22 Co1 121.7(5) . 2_556 ?
N22 C23 C24 124.0(7) . . ?
C23 C24 C19 119.4(7) . . ?
C30 N25 C26 115.9(7) . . ?
C30 N25 Co2 122.2(5) . . ?
C26 N25 Co2 121.8(5) . . ?
N25 C26 C27 124.9(7) . . ?
C26 C27 C28 118.8(7) . . ?
C29 C28 C27 116.6(7) . . ?
C29 C28 C31 122.1(7) . . ?
C27 C28 C31 121.2(7) . . ?
C28 C29 C30 120.6(8) . . ?
N25 C30 C29 123.1(8) . . ?
C36 C31 C32 117.3(7) . . ?
C36 C31 C28 121.9(7) . . ?
C32 C31 C28 120.8(7) . . ?
C33 C32 C31 118.3(8) . . ?
N34 C33 C32 124.9(8) . . ?
C33 N34 C35 116.4(7) . . ?
C33 N34 Co2 123.8(5) . 1_554 ?
C35 N34 Co2 119.9(5) . 1_554 ?
N34 C35 C36 122.9(7) . . ?
C31 C36 C35 120.2(8) . . ?
C42 C37 C38 119.0(9) . . ?
C42 C37 C43 122.3(8) . . ?
C38 C37 C43 118.6(9) . . ?
C39 C38 C37 119.2(12) . . ?
C38 C39 C40 121.4(13) . . ?
C37 C42 C41 121.5(12) . . ?
C40 C41 C42 119.8(14) . . ?
C41 C40 C39 119.1(12) . . ?
O44 C43 C37 111.6(7) . . ?
O44 C43 C45 108.9(6) . . ?
C37 C43 C45 111.3(6) . . ?
C43 O44 Co1 115.9(4) . 1_655 ?
O47 C45 O46 126.0(7) . . ?
O47 C45 C43 119.1(6) . . ?
O46 C45 C43 114.9(7) . . ?
C45 O46 Co2 133.6(5) . . ?
C56 O58 Co2 119.6(4) . . ?
C56 O57 Co1 132.6(5) . . ?
O57 C56 O58 124.6(7) . . ?
O57 C56 C54 116.9(7) . . ?
O58 C56 C54 118.5(6) . . ?
C54 O55 Co2 115.3(4) . . ?
O55 C54 C48 111.5(6) . . ?
O55 C54 C56 109.3(6) . . ?
C48 C54 C56 111.6(6) . . ?
C48 C53 C52 119.8(10) . . ?
C51 C52 C53 121.4(10) . . ?
C50 C51 C52 119.2(10) . . ?
C51 C50 C49 119.7(11) . . ?
C48 C49 C50 121.3(10) . . ?
C53 C48 C49 118.6(8) . . ?
C53 C48 C54 120.2(8) . . ?
C49 C48 C54 121.2(7) . . ?
C45 O47 Co1 120.4(5) . 1_655 ?
O202 N201 O203 122.4(11) . . ?
O202 N201 O204 120.3(8) . . ?
O203 N201 O204 117.3(10) . . ?
O304 N301 O302 116.2(18) . . ?
O304 N301 O303 119(3) . . ?
O302 N301 O303 124(3) . . ?
O402 N401 O404 117(3) . . ?
O402 N401 O403 123(4) . . ?
O404 N401 O403 120(3) . . ?
O502 N501 O503 126(4) . . ?
O502 N501 O504 115(3) . . ?
O503 N501 O504 118(3) . . ?
C102 C101 C106 120.0(12) . . ?
C102 C101 C107 125(2) . . ?
C106 C101 C107 114(2) . . ?
C101 C102 C103 119.9(12) . . ?
C102 C103 C104 119.7(12) . . ?
C105 C104 C103 119.9(12) . . ?
C106 C105 C104 120.0(12) . . ?
C105 C106 C101 119.8(12) . . ?
O108 C107 C101 103(3) . . ?
O108 C107 C109 106(2) . . ?
C101 C107 C109 106(3) . . ?
O110 C109 C111 112(2) . . ?
O110 C109 C107 110(3) . . ?
C111 C109 C107 104.3(18) . . ?
C116 C111 C112 119.3(13) . . ?
C116 C111 C109 122(2) . . ?
C112 C111 C109 118(2) . . ?
C113 C112 C111 119.4(12) . . ?
C112 C113 C114 119.3(12) . . ?
C115 C114 C113 120.0(12) . . ?
C114 C115 C116 119.2(12) . . ?
C111 C116 C115 118.6(12) . . ?
N601 C602 C603 175(3) . . ?
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 O57 2.049(5) . ?
Co1 O47 2.091(5) 1_455 ?
Co1 N22 2.137(6) 2_546 ?
Co1 N1 2.164(6) . ?
Co1 O44 2.167(6) 1_455 ?
Co1 N10 2.180(6) 1_556 ?
N1 C2 1.343(10) . ?
N1 C6 1.346(10) . ?
C3 C2 1.375(11) . ?
C3 C4 1.390(11) . ?
Co2 O46 2.042(5) . ?
Co2 O58 2.077(5) . ?
Co2 N13 2.144(7) . ?
Co2 N25 2.157(6) . ?
Co2 O55 2.172(6) . ?
Co2 N34 2.181(6) 1_556 ?
C4 C5 1.384(11) . ?
C4 C7 1.474(10) . ?
C5 C6 1.386(11) . ?
C7 C8 1.368(12) . ?
C7 C12 1.401(11) . ?
C8 C9 1.374(13) . ?
C9 N10 1.346(11) . ?
N10 C11 1.322(10) . ?
C12 C11 1.386(11) . ?
N13 C18 1.315(11) . ?
N13 C14 1.344(11) . ?
C14 C15 1.413(13) . ?
C15 C16 1.381(12) . ?
C16 C17 1.357(12) . ?
C16 C19 1.502(9) . ?
C19 C24 1.379(11) . ?
C19 C20 1.411(12) . ?
C18 C17 1.386(12) . ?
C20 C21 1.379(12) . ?
C21 N22 1.337(11) . ?
N22 C23 1.348(10) . ?
C23 C24 1.377(11) . ?
N25 C30 1.326(11) . ?
N25 C26 1.340(10) . ?
C26 C27 1.377(11) . ?
C27 C28 1.399(11) . ?
C28 C29 1.374(12) . ?
C28 C31 1.476(11) . ?
C29 C30 1.395(11) . ?
C31 C36 1.369(12) . ?
C31 C32 1.403(12) . ?
C32 C33 1.381(12) . ?
C33 N34 1.331(10) . ?
N34 C35 1.338(11) . ?
C35 C36 1.397(11) . ?
C37 C42 1.347(16) . ?
C37 C38 1.412(13) . ?
C37 C43 1.492(12) . ?
C38 C39 1.381(17) . ?
C39 C40 1.38(2) . ?
C42 C41 1.406(17) . ?
C41 C40 1.37(2) . ?
C43 O44 1.430(9) . ?
C43 C45 1.531(10) . ?
C45 O47 1.238(10) . ?
C45 O46 1.255(9) . ?
O58 C56 1.272(10) . ?
O57 C56 1.254(9) . ?
C56 C54 1.527(10) . ?
O55 C54 1.427(9) . ?
C54 C48 1.523(11) . ?
C53 C48 1.379(12) . ?
C53 C52 1.393(15) . ?
C52 C51 1.379(17) . ?
C51 C50 1.371(18) . ?
C50 C49 1.395(14) . ?
C49 C48 1.389(13) . ?
N201 O202 1.237(12) . ?
N201 O203 1.259(12) . ?
N201 O204 1.282(11) . ?
N301 O304 1.25(2) . ?
N301 O302 1.25(2) . ?
N301 O303 1.26(2) . ?
N401 O402 1.24(2) . ?
N401 O404 1.25(2) . ?
N401 O403 1.27(3) . ?
N501 O502 1.25(2) . ?
N501 O503 1.26(3) . ?
N501 O504 1.27(2) . ?
C101 C102 1.412(13) . ?
C101 C106 1.413(13) . ?
C101 C107 1.53(4) . ?
C102 C103 1.413(13) . ?
C103 C104 1.415(13) . ?
C104 C105 1.414(13) . ?
C105 C106 1.412(13) . ?
C107 O108 1.41(3) . ?
C107 C109 1.62(2) . ?
C109 O110 1.44(4) . ?
C109 C111 1.45(3) . ?
C111 C116 1.412(13) . ?
C111 C112 1.415(13) . ?
C112 C113 1.399(13) . ?
C113 C114 1.414(13) . ?
C114 C115 1.408(13) . ?
C115 C116 1.414(13) . ?
N601 C602 1.13(2) . ?
C602 C603 1.44(3) . ?
