#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:45:52 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564351.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_1564351
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), (C10 H18 O), 2(N O3), 0.6(C3 H8 O), 0.592(O)
;
_chemical_formula_sum            'C57.8 H60.8 Co2 N8 O14.19'
_chemical_formula_weight         1212.48
_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                 91.7800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.19040(10)
_cell_length_b                   24.7362(2)
_cell_length_c                   11.42990(10)
_cell_measurement_reflns_used    20196
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.6790
_cell_measurement_theta_min      3.5610
_cell_volume                     2879.76(4)
_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      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55046
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.851
_diffrn_reflns_theta_min         3.574
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.121
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.428
_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    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 4479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         11271
_refine_ls_number_restraints     637
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0501
_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)+(0.0826P)²+2.0979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                10774
_reflns_number_total             11271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1an00948f1.cif
_cod_data_source_block           7a@3R
_cod_depositor_comments
'Adding full bibliography for 1564341--1564354.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C57.80 H60.80 Co2 N8 O14.19'
_cod_database_code               1564351
_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   0.364
_shelx_estimated_absorpt_t_max   0.623
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 1.02671(6) 0.46590(3) 0.44345(6) 0.01824(17) Uani 1 1 d . . . . .
N1 N 1.0208(4) 0.46739(19) 0.6328(3) 0.0242(8) Uani 1 1 d . . . . .
Co02 Co 0.52986(6) 0.38483(3) 0.45998(6) 0.01864(17) Uani 1 1 d . . . . .
C2 C 0.9107(5) 0.4635(3) 0.6943(4) 0.0335(11) Uani 1 1 d . . . . .
H2 H 0.829743 0.457532 0.652834 0.040 Uiso 1 1 calc R U . . .
C3 C 0.9097(5) 0.4679(3) 0.8149(5) 0.0359(12) Uani 1 1 d . . . . .
H3 H 0.829351 0.464879 0.854325 0.043 Uiso 1 1 calc R U . . .
C4 C 1.0264(5) 0.4768(2) 0.8784(4) 0.0271(10) Uani 1 1 d . . . . .
C5 C 1.1393(5) 0.4827(3) 0.8136(5) 0.0339(12) Uani 1 1 d . . . . .
H5 H 1.221217 0.490119 0.852224 0.041 Uiso 1 1 calc R U . . .
C6 C 1.1321(5) 0.4777(2) 0.6941(4) 0.0312(11) Uani 1 1 d . . . . .
H6 H 1.210678 0.481807 0.652371 0.037 Uiso 1 1 calc R U . . .
C7 C 1.0296(5) 0.4788(2) 1.0071(4) 0.0268(10) Uani 1 1 d . . . . .
C8 C 1.1384(5) 0.4610(3) 1.0728(4) 0.0331(12) Uani 1 1 d . . . . .
H8 H 1.215878 0.450413 1.034742 0.040 Uiso 1 1 calc R U . . .
C9 C 1.1338(5) 0.4589(2) 1.1933(4) 0.0302(11) Uani 1 1 d . . . . .
H9 H 1.208513 0.445586 1.235887 0.036 Uiso 1 1 calc R U . . .
N10 N 1.0294(4) 0.47454(18) 1.2535(3) 0.0243(8) Uani 1 1 d . . . . .
C11 C 0.9275(5) 0.4946(2) 1.1906(5) 0.0324(11) Uani 1 1 d . . . . .
H11 H 0.853955 0.507545 1.231328 0.039 Uiso 1 1 calc R U . . .
C12 C 0.9235(5) 0.4974(2) 1.0696(5) 0.0318(11) Uani 1 1 d . . . . .
H12 H 0.848711 0.512050 1.029263 0.038 Uiso 1 1 calc R U . . .
N13 N 1.1100(4) 0.54485(17) 0.4558(4) 0.0256(8) Uani 1 1 d . . . . .
C14 C 1.0483(6) 0.5846(3) 0.5092(7) 0.0472(17) Uani 1 1 d . . . . .
H14 H 0.963360 0.577771 0.537914 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1018(7) 0.6356(3) 0.5251(8) 0.058(2) Uani 1 1 d . . . . .
H15 H 1.053963 0.662719 0.564300 0.069 Uiso 1 1 calc R U . . .
C16 C 1.2255(5) 0.6471(2) 0.4837(6) 0.0348(12) Uani 1 1 d . . . . .
C17 C 1.2893(5) 0.6055(2) 0.4288(5) 0.0323(11) Uani 1 1 d . . . . .
H17 H 1.374254 0.611204 0.399010 0.039 Uiso 1 1 calc R U . . .
C18 C 1.2290(5) 0.5553(2) 0.4171(5) 0.0288(10) Uani 1 1 d . . . . .
H18 H 1.275140 0.527128 0.379748 0.035 Uiso 1 1 calc R U . . .
C19 C 1.2857(5) 0.7014(2) 0.5000(6) 0.0360(12) Uani 1 1 d . . . . .
C20 C 1.2108(6) 0.7453(3) 0.5264(11) 0.087(4) Uani 1 1 d . . . . .
H20 H 1.118765 0.741255 0.534260 0.105 Uiso 1 1 calc R U . . .
C21 C 1.2679(6) 0.7952(3) 0.5415(10) 0.072(3) Uani 1 1 d . . . . .
H21 H 1.212953 0.824675 0.561097 0.087 Uiso 1 1 calc R U . . .
N22 N 1.3938(4) 0.80480(17) 0.5306(4) 0.0255(8) Uani 1 1 d . . . . .
C23 C 1.4669(6) 0.7622(3) 0.5046(9) 0.061(2) Uani 1 1 d . . . . .
H23 H 1.558553 0.767300 0.496770 0.073 Uiso 1 1 calc R U . . .
C24 C 1.4160(7) 0.7107(3) 0.4885(10) 0.072(3) Uani 1 1 d . . . . .
H24 H 1.472550 0.681738 0.469225 0.086 Uiso 1 1 calc R U . . .
N25 N 0.5305(4) 0.37974(19) 0.2694(3) 0.0246(8) Uani 1 1 d . . . . .
C26 C 0.4235(5) 0.3635(3) 0.2054(5) 0.0325(12) Uani 1 1 d . . . . .
H26 H 0.347544 0.353020 0.245775 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4191(5) 0.3615(3) 0.0850(5) 0.0370(13) Uani 1 1 d . . . . .
H27 H 0.340745 0.350871 0.043972 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5310(5) 0.3751(2) 0.0235(4) 0.0303(11) Uani 1 1 d . . . . .
C29 C 0.6423(5) 0.3889(3) 0.0892(4) 0.0334(11) Uani 1 1 d . . . . .
H29 H 0.721773 0.396738 0.051280 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6382(5) 0.3913(3) 0.2099(5) 0.0320(11) Uani 1 1 d . . . . .
H30 H 0.715476 0.401734 0.252777 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5298(5) 0.3752(3) -0.1058(5) 0.0346(12) Uani 1 1 d . . . . .
C32 C 0.4155(6) 0.3826(3) -0.1714(5) 0.0436(15) Uani 1 1 d . . . . .
H32 H 0.334046 0.385633 -0.133676 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4193(5) 0.3857(3) -0.2919(5) 0.0409(14) Uani 1 1 d . . . . .
H33 H 0.339096 0.391715 -0.334433 0.049 Uiso 1 1 calc R U . . .
N34 N 0.5276(4) 0.3809(2) -0.3517(3) 0.0288(9) Uani 1 1 d . . . . .
C35 C 0.6400(5) 0.3713(3) -0.2884(5) 0.0352(13) Uani 1 1 d . . . . .
H35 H 0.718936 0.366362 -0.329223 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6455(5) 0.3683(3) -0.1678(5) 0.0371(13) Uani 1 1 d . . . . .
H36 H 0.726572 0.361685 -0.127162 0.045 Uiso 1 1 calc R U . . .
C37 C 0.5906(5) 0.5349(2) 0.3294(5) 0.0290(10) Uani 1 1 d . . . . .
C38 C 0.5104(6) 0.5158(2) 0.2388(5) 0.0369(12) Uani 1 1 d . . . . .
H38 H 0.460196 0.483856 0.249291 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5027(7) 0.5435(3) 0.1306(6) 0.0523(16) Uani 1 1 d . . . . .
H39 H 0.448560 0.530131 0.068028 0.063 Uiso 1 1 calc R U . . .
C40 C 0.5739(8) 0.5898(4) 0.1169(8) 0.074(3) Uani 1 1 d . . . . .
H40 H 0.569724 0.608441 0.044259 0.089 Uiso 1 1 calc R U . . .
C41 C 0.6512(8) 0.6094(4) 0.2076(9) 0.078(3) Uani 1 1 d . . . . .
H41 H 0.699063 0.641932 0.197461 0.094 Uiso 1 1 calc R U . . .
C42 C 0.6606(6) 0.5822(3) 0.3145(7) 0.0509(17) Uani 1 1 d . . . . .
H42 H 0.714667 0.596149 0.376668 0.061 Uiso 1 1 calc R U . . .
C43 C 0.6049(5) 0.5046(2) 0.4442(5) 0.0261(10) Uani 1 1 d D . . . .
H43 H 0.613159 0.531546 0.509221 0.031 Uiso 1 1 calc R U . . .
O44 O 0.4936(3) 0.47128(15) 0.4639(3) 0.0251(7) Uani 1 1 d D . . . .
H44 H 0.474(5) 0.478(2) 0.533(3) 0.030 Uiso 1 1 d D U . . .
C45 C 0.7290(4) 0.4689(2) 0.4469(4) 0.0208(9) Uani 1 1 d . . . . .
O46 O 0.8367(3) 0.49302(14) 0.4377(3) 0.0236(7) Uani 1 1 d . . . . .
O47 O 0.7162(3) 0.41871(14) 0.4614(3) 0.0222(7) Uani 1 1 d . . . . .
C48 C 0.1008(5) 0.3087(2) 0.5378(6) 0.0383(13) Uani 1 1 d . . . . .
C49 C 0.1438(8) 0.2561(3) 0.5297(8) 0.061(2) Uani 1 1 d . . . . .
H49 H 0.177029 0.243170 0.458242 0.074 Uiso 1 1 calc R U . . .
C50 C 0.1386(11) 0.2214(4) 0.6277(11) 0.088(3) Uani 1 1 d . . . . .
H50 H 0.168006 0.185078 0.622163 0.106 Uiso 1 1 calc R U . . .
C51 C 0.0908(13) 0.2405(4) 0.7307(10) 0.093(3) Uani 1 1 d . . . . .
H51 H 0.086847 0.216918 0.796157 0.112 Uiso 1 1 calc R U . . .
C52 C 0.0487(11) 0.2929(4) 0.7412(8) 0.081(3) Uani 1 1 d . . . . .
H52 H 0.017020 0.305984 0.813180 0.097 Uiso 1 1 calc R U . . .
C53 C 0.0535(8) 0.3263(3) 0.6438(6) 0.0577(18) Uani 1 1 d . . . . .
H53 H 0.023449 0.362551 0.650018 0.069 Uiso 1 1 calc R U . . .
C54 C 0.1111(5) 0.3465(2) 0.4348(5) 0.0264(10) Uani 1 1 d D . . . .
H54 H 0.121326 0.324323 0.362487 0.032 Uiso 1 1 calc R U . . .
O55 O -0.0037(3) 0.37948(15) 0.4193(3) 0.0281(7) Uani 1 1 d D . . . .
H55 H -0.059(4) 0.365(2) 0.374(4) 0.034 Uiso 1 1 d D U . . .
O57 O 0.3398(3) 0.35875(14) 0.4560(3) 0.0228(7) Uani 1 1 d . . . . .
C56 C 0.2319(4) 0.3830(2) 0.4504(3) 0.0207(9) Uani 1 1 d . . . . .
O58 O 0.2158(3) 0.43305(14) 0.4556(3) 0.0223(7) Uani 1 1 d . . . . .
N301 N 0.5057(5) 0.5117(3) 0.7474(5) 0.0538(15) Uani 1 1 d D . . . .
O302 O 0.4715(6) 0.5167(3) 0.8490(5) 0.084(2) Uani 1 1 d D . . . .
O303 O 0.4201(4) 0.5132(2) 0.6627(4) 0.0489(12) Uani 1 1 d D . . . .
O304 O 0.6222(4) 0.5032(3) 0.7249(5) 0.0607(14) Uani 1 1 d D . . . .
N401 N -0.0025(6) 0.3407(3) 0.1208(5) 0.0407(14) Uani 0.808(6) 1 d D . P A 1
O402 O 0.1133(7) 0.3335(4) 0.1479(6) 0.0559(18) Uani 0.808(6) 1 d D . P A 1
O403 O -0.0815(5) 0.3541(3) 0.1991(5) 0.0525(16) Uani 0.808(6) 1 d D . P A 1
O404 O -0.0481(8) 0.3334(3) 0.0197(9) 0.063(2) Uani 0.808(6) 1 d D . P A 1
N501 N 0.065(2) 0.3376(11) 0.0222(18) 0.0407(14) Uani 0.192(6) 1 d D . P A 2
O502 O 0.128(3) 0.3238(18) 0.111(2) 0.0559(18) Uani 0.192(6) 1 d D . P A 2
O503 O 0.127(2) 0.3481(11) -0.0707(17) 0.0525(16) Uani 0.192(6) 1 d D . P A 2
O504 O -0.050(3) 0.3530(19) 0.019(4) 0.063(2) Uani 0.192(6) 1 d D . P A 2
O505 O -0.119(2) 0.3281(10) 0.264(2) 0.043(6) Uani 0.192(6) 1 d . . P A 2
C101 C -0.496(3) 0.2358(10) -0.031(3) 0.135(6) Uani 0.6 1 d D U P B 1
C102 C -0.411(3) 0.2396(10) -0.114(3) 0.138(6) Uani 0.6 1 d D U P B 1
H102 H -0.448803 0.243507 -0.191052 0.165 Uiso 0.6 1 calc R U P B 1
C103 C -0.259(3) 0.2386(11) -0.107(2) 0.131(6) Uani 0.6 1 d D U P B 1
H10A H -0.224257 0.220203 -0.176107 0.157 Uiso 0.6 1 calc R U P B 1
H10B H -0.224150 0.275878 -0.103638 0.157 Uiso 0.6 1 calc R U P B 1
C104 C -0.221(3) 0.2093(8) -0.001(2) 0.135(6) Uani 0.6 1 d D U P B 1
C105 C -0.288(3) 0.2339(10) 0.100(2) 0.127(6) Uani 0.6 1 d D U P B 1
H10C H -0.270294 0.273282 0.102559 0.152 Uiso 0.6 1 calc R U P B 1
H10D H -0.253446 0.217790 0.174159 0.152 Uiso 0.6 1 calc R U P B 1
C106 C -0.444(3) 0.2232(12) 0.086(3) 0.150(6) Uani 0.6 1 d D U P B 1
H10E H -0.461646 0.184712 0.103201 0.180 Uiso 0.6 1 calc R U P B 1
H10F H -0.489620 0.245413 0.143748 0.180 Uiso 0.6 1 calc R U P B 1
C107 C -0.652(3) 0.2369(13) -0.053(3) 0.166(10) Uani 0.6 1 d D U P B 1
H10G H -0.695353 0.233544 0.021382 0.250 Uiso 0.6 1 calc R U P B 1
H10H H -0.676963 0.271197 -0.090780 0.250 Uiso 0.6 1 calc R U P B 1
H10I H -0.677743 0.206820 -0.104671 0.250 Uiso 0.6 1 calc R U P B 1
C108 C -0.239(3) 0.1457(8) -0.011(2) 0.148(6) Uani 0.6 1 d D U P B 1
H108 H -0.331873 0.137908 -0.035215 0.177 Uiso 0.6 1 calc R U P B 1
C109 C -0.147(4) 0.1248(10) -0.110(3) 0.148(6) Uani 0.6 1 d D U P B 1
H10J H -0.170630 0.143304 -0.183955 0.223 Uiso 0.6 1 calc R U P B 1
H10K H -0.055509 0.132494 -0.088398 0.223 Uiso 0.6 1 calc R U P B 1
H10L H -0.159214 0.085787 -0.120349 0.223 Uiso 0.6 1 calc R U P B 1
C110 C -0.209(3) 0.1190(10) 0.108(2) 0.161(9) Uani 0.6 1 d D U P B 1
H11A H -0.269155 0.133519 0.165955 0.242 Uiso 0.6 1 calc R U P B 1
H11B H -0.222214 0.079793 0.101416 0.242 Uiso 0.6 1 calc R U P B 1
H11C H -0.118509 0.126500 0.133367 0.242 Uiso 0.6 1 calc R U P B 1
O111 O -0.080(2) 0.2180(12) 0.011(2) 0.152(6) Uani 0.6 1 d D U P B 1
H111 H -0.064165 0.251246 0.016175 0.228 Uiso 0.6 1 calc R U P B 1
C201 C -0.403(4) 0.1614(13) 0.209(4) 0.152(7) Uani 0.4 1 d D U P C 2
C202 C -0.367(4) 0.2118(12) 0.191(4) 0.148(7) Uani 0.4 1 d D U P C 2
H202 H -0.430849 0.239631 0.190864 0.177 Uiso 0.4 1 calc R U P C 2
C203 C -0.220(4) 0.2271(15) 0.168(4) 0.156(7) Uani 0.4 1 d D U P C 2
H20A H -0.213575 0.265143 0.141705 0.187 Uiso 0.4 1 calc R U P C 2
H20B H -0.165204 0.222627 0.240457 0.187 Uiso 0.4 1 calc R U P C 2
C204 C -0.177(4) 0.1910(13) 0.079(3) 0.151(7) Uani 0.4 1 d D U P C 2
C205 C -0.156(4) 0.1439(13) 0.161(3) 0.147(7) Uani 0.4 1 d D U P C 2
H20C H -0.110688 0.155610 0.234865 0.176 Uiso 0.4 1 calc R U P C 2
H20D H -0.103624 0.115055 0.124719 0.176 Uiso 0.4 1 calc R U P C 2
C206 C -0.302(4) 0.1239(13) 0.184(4) 0.144(7) Uani 0.4 1 d D U P C 2
H20E H -0.331862 0.103026 0.114423 0.173 Uiso 0.4 1 calc R U P C 2
H20F H -0.296403 0.098083 0.250407 0.173 Uiso 0.4 1 calc R U P C 2
C207 C -0.527(5) 0.1449(19) 0.287(4) 0.186(15) Uani 0.4 1 d D U P C 2
H20G H -0.535293 0.105422 0.288538 0.279 Uiso 0.4 1 calc R U P C 2
H20H H -0.512627 0.158414 0.366906 0.279 Uiso 0.4 1 calc R U P C 2
H20I H -0.607086 0.160780 0.252523 0.279 Uiso 0.4 1 calc R U P C 2
C208 C -0.232(4) 0.1694(12) -0.041(3) 0.148(6) Uani 0.4 1 d D U P C 2
H208 H -0.325671 0.160214 -0.027422 0.178 Uiso 0.4 1 calc R U P C 2
C209 C -0.164(7) 0.1136(15) -0.067(5) 0.167(12) Uani 0.4 1 d D U P C 2
H20J H -0.163575 0.090996 0.003104 0.251 Uiso 0.4 1 calc R U P C 2
H20K H -0.212842 0.095128 -0.130912 0.251 Uiso 0.4 1 calc R U P C 2
H20L H -0.073550 0.119881 -0.090632 0.251 Uiso 0.4 1 calc R U P C 2
C210 C -0.236(6) 0.2069(16) -0.147(3) 0.158(11) Uani 0.4 1 d D U P C 2
H21A H -0.272904 0.187423 -0.214959 0.237 Uiso 0.4 1 calc R U P C 2
H21B H -0.291795 0.238199 -0.130365 0.237 Uiso 0.4 1 calc R U P C 2
H21C H -0.147331 0.219184 -0.162933 0.237 Uiso 0.4 1 calc R U P C 2
O211 O -0.048(3) 0.2126(19) 0.053(4) 0.152(6) Uani 0.4 1 d D U P C 2
H211 H -0.006000 0.219282 0.115635 0.228 Uiso 0.4 1 calc R U P C 2
C601 C 0.275(2) 0.1357(11) 0.349(2) 0.130(9) Uani 0.6 1 d D U P D 1
H60A H 0.335349 0.107723 0.322407 0.195 Uiso 0.6 1 calc R U P D 1
H60B H 0.325220 0.166319 0.380785 0.195 Uiso 0.6 1 calc R U P D 1
H60C H 0.219111 0.120832 0.409018 0.195 Uiso 0.6 1 calc R U P D 1
C602 C 0.189(4) 0.1548(15) 0.245(3) 0.215(16) Uani 0.6 1 d D U P D 1
H602 H 0.256794 0.178025 0.208167 0.258 Uiso 0.6 1 calc R U P D 1
C603 C 0.178(4) 0.1147(12) 0.150(3) 0.185(16) Uani 0.6 1 d D U P D 1
H60D H 0.252177 0.089511 0.156809 0.278 Uiso 0.6 1 calc R U P D 1
H60E H 0.095621 0.094579 0.156944 0.278 Uiso 0.6 1 calc R U P D 1
H60F H 0.178767 0.133074 0.074551 0.278 Uiso 0.6 1 calc R U P D 1
O604 O 0.0926(19) 0.1942(6) 0.2510(12) 0.124(6) Uani 0.6 1 d D U P D 1
H604 H 0.036022 0.189349 0.197044 0.186 Uiso 0.6 1 calc R U P D 1
O605 O 0.234(6) 0.200(2) 0.135(5) 0.27(2) Uani 0.4 1 d . U P E 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 O58 175.72(14) . 1_655 ?
O46 Co1 N13 94.37(15) . . ?
O58 Co1 N13 89.29(15) 1_655 . ?
O46 Co1 N1 88.33(14) . . ?
O58 Co1 N1 89.67(14) 1_655 . ?
N13 Co1 N1 86.67(16) . . ?
O46 Co1 O55 100.76(13) . 1_655 ?
O58 Co1 O55 75.76(13) 1_655 1_655 ?
N13 Co1 O55 164.33(15) . 1_655 ?
N1 Co1 O55 97.75(16) . 1_655 ?
O46 Co1 N10 88.71(14) . 1_554 ?
O58 Co1 N10 93.66(14) 1_655 1_554 ?
N13 Co1 N10 87.63(16) . 1_554 ?
N1 Co1 N10 173.36(18) . 1_554 ?
O55 Co1 N10 88.65(16) 1_655 1_554 ?
C6 N1 C2 116.6(4) . . ?
C6 N1 Co1 118.5(3) . . ?
C2 N1 Co1 124.7(3) . . ?
O57 Co02 O47 174.56(14) . . ?
O57 Co02 N22 92.98(15) . 2_746 ?
O47 Co02 N22 92.43(15) . 2_746 ?
O57 Co02 N34 88.18(15) . 1_556 ?
O47 Co02 N34 92.81(14) . 1_556 ?
N22 Co02 N34 85.55(18) 2_746 1_556 ?
O57 Co02 O44 98.62(13) . . ?
O47 Co02 O44 76.02(13) . . ?
N22 Co02 O44 167.78(15) 2_746 . ?
N34 Co02 O44 90.97(17) 1_556 . ?
O57 Co02 N25 89.53(14) . . ?
O47 Co02 N25 89.98(14) . . ?
N22 Co02 N25 89.10(17) 2_746 . ?
N34 Co02 N25 174.07(19) 1_556 . ?
O44 Co02 N25 94.78(15) . . ?
N1 C2 C3 123.1(5) . . ?
C2 C3 C4 120.0(5) . . ?
C3 C4 C5 116.4(4) . . ?
C3 C4 C7 121.3(4) . . ?
C5 C4 C7 122.3(4) . . ?
C6 C5 C4 120.0(5) . . ?
N1 C6 C5 123.8(5) . . ?
C8 C7 C12 116.5(5) . . ?
C8 C7 C4 121.4(5) . . ?
C12 C7 C4 122.0(5) . . ?
C9 C8 C7 119.9(5) . . ?
N10 C9 C8 123.6(5) . . ?
C11 N10 C9 116.5(4) . . ?
C11 N10 Co1 122.4(3) . 1_556 ?
C9 N10 Co1 121.1(3) . 1_556 ?
N10 C11 C12 123.5(5) . . ?
C11 C12 C7 119.8(5) . . ?
C14 N13 C18 117.3(5) . . ?
C14 N13 Co1 121.1(4) . . ?
C18 N13 Co1 121.5(3) . . ?
N13 C14 C15 123.1(6) . . ?
C14 C15 C16 120.0(6) . . ?
C17 C16 C15 116.7(5) . . ?
C17 C16 C19 122.2(5) . . ?
C15 C16 C19 121.1(5) . . ?
C16 C17 C18 119.7(5) . . ?
N13 C18 C17 123.2(5) . . ?
C24 C19 C20 116.2(6) . . ?
C24 C19 C16 122.8(5) . . ?
C20 C19 C16 121.0(5) . . ?
C19 C20 C21 120.3(6) . . ?
N22 C21 C20 124.1(6) . . ?
C21 N22 C23 115.7(5) . . ?
C21 N22 Co02 121.3(4) . 2_756 ?
C23 N22 Co02 122.9(4) . 2_756 ?
N22 C23 C24 123.3(6) . . ?
C19 C24 C23 120.4(6) . . ?
C30 N25 C26 116.6(4) . . ?
C30 N25 Co02 121.5(3) . . ?
C26 N25 Co02 121.9(3) . . ?
N25 C26 C27 123.5(5) . . ?
C26 C27 C28 119.4(5) . . ?
C29 C28 C27 117.0(5) . . ?
C29 C28 C31 121.6(5) . . ?
C27 C28 C31 121.4(5) . . ?
C28 C29 C30 120.1(5) . . ?
N25 C30 C29 123.2(5) . . ?
C32 C31 C36 116.8(5) . . ?
C32 C31 C28 121.7(5) . . ?
C36 C31 C28 121.5(5) . . ?
C31 C32 C33 120.0(5) . . ?
N34 C33 C32 124.1(5) . . ?
C33 N34 C35 116.5(4) . . ?
C33 N34 Co02 123.2(3) . 1_554 ?
C35 N34 Co02 120.3(3) . 1_554 ?
N34 C35 C36 123.3(5) . . ?
C35 C36 C31 119.3(5) . . ?
C38 C37 C42 119.5(5) . . ?
C38 C37 C43 121.2(5) . . ?
C42 C37 C43 119.3(5) . . ?
C37 C38 C39 120.2(6) . . ?
C40 C39 C38 119.5(7) . . ?
C39 C40 C41 120.3(7) . . ?
C40 C41 C42 120.9(7) . . ?
C37 C42 C41 119.5(7) . . ?
O44 C43 C37 111.5(4) . . ?
O44 C43 C45 108.8(4) . . ?
C37 C43 C45 110.9(4) . . ?
C43 O44 Co02 115.4(3) . . ?
O46 C45 O47 125.0(4) . . ?
O46 C45 C43 116.4(4) . . ?
O47 C45 C43 118.6(4) . . ?
C45 O46 Co1 132.0(3) . . ?
C45 O47 Co02 119.7(3) . . ?
C49 C48 C53 118.3(7) . . ?
C49 C48 C54 120.2(6) . . ?
C53 C48 C54 121.4(6) . . ?
C48 C49 C50 120.1(8) . . ?
C51 C50 C49 119.6(9) . . ?
C50 C51 C52 121.3(8) . . ?
C51 C52 C53 118.3(9) . . ?
C48 C53 C52 122.3(8) . . ?
O55 C54 C48 111.8(4) . . ?
O55 C54 C56 109.2(4) . . ?
C48 C54 C56 110.4(4) . . ?
C54 O55 Co1 115.5(3) . 1_455 ?
C56 O57 Co02 132.9(3) . . ?
O58 C56 O57 126.0(4) . . ?
O58 C56 C54 118.9(4) . . ?
O57 C56 C54 115.1(4) . . ?
C56 O58 Co1 120.2(3) . 1_455 ?
O302 N301 O304 120.9(6) . . ?
O302 N301 O303 120.3(5) . . ?
O304 N301 O303 118.8(5) . . ?
O402 N401 O404 122.9(7) . . ?
O402 N401 O403 119.2(6) . . ?
O404 N401 O403 117.8(7) . . ?
O502 N501 O504 126(3) . . ?
O502 N501 O503 119(2) . . ?
O504 N501 O503 114(3) . . ?
C102 C101 C106 117(3) . . ?
C102 C101 C107 124(3) . . ?
C106 C101 C107 119(3) . . ?
C101 C102 C103 130(3) . . ?
C104 C103 C102 107(2) . . ?
O111 C104 C103 104(2) . . ?
O111 C104 C105 110(2) . . ?
C103 C104 C105 109(2) . . ?
O111 C104 C108 105(2) . . ?
C103 C104 C108 114(2) . . ?
C105 C104 C108 114.2(18) . . ?
C104 C105 C106 109(2) . . ?
C101 C106 C105 113(2) . . ?
C110 C108 C109 113.4(19) . . ?
C110 C108 C104 109.8(16) . . ?
C109 C108 C104 108.1(15) . . ?
C202 C201 C206 112(3) . . ?
C202 C201 C207 124(3) . . ?
C206 C201 C207 122(3) . . ?
C201 C202 C203 122(3) . . ?
C204 C203 C202 106(3) . . ?
C203 C204 O211 102(3) . . ?
C203 C204 C205 94(3) . . ?
O211 C204 C205 107(3) . . ?
C203 C204 C208 137(3) . . ?
O211 C204 C208 104(3) . . ?
C205 C204 C208 109(2) . . ?
C204 C205 C206 103(3) . . ?
C201 C206 C205 121(3) . . ?
C210 C208 C204 119(3) . . ?
C210 C208 C209 113(3) . . ?
C204 C208 C209 109(3) . . ?
O604 C602 C603 118(2) . . ?
O604 C602 C601 125(2) . . ?
C603 C602 C601 113(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 2.048(3) . ?
Co1 O58 2.092(3) 1_655 ?
Co1 N13 2.132(4) . ?
Co1 N1 2.168(4) . ?
Co1 O55 2.177(4) 1_655 ?
Co1 N10 2.183(4) 1_554 ?
N1 C6 1.339(6) . ?
N1 C2 1.346(6) . ?
Co02 O57 2.041(3) . ?
Co02 O47 2.075(3) . ?
Co02 N22 2.128(4) 2_746 ?
Co02 N34 2.156(4) 1_556 ?
Co02 O44 2.171(4) . ?
Co02 N25 2.182(4) . ?
C2 C3 1.383(7) . ?
C3 C4 1.391(7) . ?
C4 C5 1.396(7) . ?
C4 C7 1.472(7) . ?
C5 C6 1.370(7) . ?
C7 C8 1.391(7) . ?
C7 C12 1.392(8) . ?
C8 C9 1.381(7) . ?
C9 N10 1.341(6) . ?
N10 C11 1.339(7) . ?
C11 C12 1.385(8) . ?
N13 C14 1.327(7) . ?
N13 C18 1.329(7) . ?
C14 C15 1.383(9) . ?
C15 C16 1.389(8) . ?
C16 C17 1.378(8) . ?
C16 C19 1.488(6) . ?
C17 C18 1.391(7) . ?
C19 C24 1.358(9) . ?
C19 C20 1.365(8) . ?
C20 C21 1.374(9) . ?
C21 N22 1.314(8) . ?
N22 C23 1.329(7) . ?
C23 C24 1.385(9) . ?
N25 C30 1.339(7) . ?
N25 C26 1.355(7) . ?
C26 C27 1.377(8) . ?
C27 C28 1.399(8) . ?
C28 C29 1.383(7) . ?
C28 C31 1.478(7) . ?
C29 C30 1.383(7) . ?
C31 C32 1.377(8) . ?
C31 C36 1.405(8) . ?
C32 C33 1.381(8) . ?
C33 N34 1.321(7) . ?
N34 C35 1.356(7) . ?
C35 C36 1.380(7) . ?
C37 C38 1.382(8) . ?
C37 C42 1.385(8) . ?
C37 C43 1.515(7) . ?
C38 C39 1.415(9) . ?
C39 C40 1.366(12) . ?
C40 C41 1.371(14) . ?
C41 C42 1.395(11) . ?
C43 O44 1.425(6) . ?
C43 C45 1.541(6) . ?
C45 O46 1.256(6) . ?
C45 O47 1.260(6) . ?
C48 C49 1.377(9) . ?
C48 C53 1.388(10) . ?
C48 C54 1.510(8) . ?
C49 C50 1.413(12) . ?
C50 C51 1.372(16) . ?
C51 C52 1.373(15) . ?
C52 C53 1.389(11) . ?
C54 O55 1.433(6) . ?
C54 C56 1.532(7) . ?
O57 C56 1.253(6) . ?
C56 O58 1.250(6) . ?
N301 O302 1.230(7) . ?
N301 O304 1.240(7) . ?
N301 O303 1.283(7) . ?
N401 O402 1.223(9) . ?
N401 O404 1.245(11) . ?
N401 O403 1.266(8) . ?
N501 O502 1.23(2) . ?
N501 O504 1.24(2) . ?
N501 O503 1.28(2) . ?
C101 C102 1.31(3) . ?
C101 C106 1.45(4) . ?
C101 C107 1.60(4) . ?
C102 C103 1.55(4) . ?
C103 C104 1.46(2) . ?
C104 O111 1.45(3) . ?
C104 C105 1.48(3) . ?
C104 C108 1.59(2) . ?
C105 C106 1.62(3) . ?
C108 C110 1.54(2) . ?
C108 C109 1.57(2) . ?
C201 C202 1.32(3) . ?
C201 C206 1.42(4) . ?
C201 C207 1.62(4) . ?
C202 C203 1.57(4) . ?
C203 C204 1.44(3) . ?
C204 O211 1.47(3) . ?
C204 C205 1.51(4) . ?
C204 C208 1.55(2) . ?
C205 C206 1.60(4) . ?
C208 C210 1.52(2) . ?
C208 C209 1.58(2) . ?
C601 C602 1.53(2) . ?
C602 O604 1.39(2) . ?
C602 C603 1.47(2) . ?
