#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:05:52 +0300 (Fri, 05 May 2023) $
#$Revision: 283027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/14/7131443.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_7131443
loop_
_publ_author_name
'Seal, Nilanjan'
'Neogi, Subhadip'
_publ_section_title
;
 Dangling carboxylic-acid functionality in a fish-bone-shaped 2D framework
 as a hydrogen-bond-donating catalyst in Friedel-Crafts alkylation.
;
_journal_issue                   33
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4954
_journal_page_last               4957
_journal_paper_doi               10.1039/d3cc00657c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C61 H40 Co2 N11 O12, C31 H20 Co N5 O6'
_chemical_formula_sum            'C92 H60 Co3 N16 O18'
_chemical_formula_weight         1854.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2020-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-26 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.603(2)
_cell_angle_beta                 97.392(2)
_cell_angle_gamma                100.151(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3607(9)
_cell_length_b                   14.7831(9)
_cell_length_c                   25.4340(18)
_cell_measurement_reflns_used    24065
_cell_measurement_temperature    302.15
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.29
_cell_volume                     4841.6(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      302.15
_diffrn_measured_fraction_theta_full 0.9924
_diffrn_measured_fraction_theta_max 0.9924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            137213
_diffrn_reflns_theta_full        28.3694
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.579
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.2719
_exptl_crystal_description       block
_exptl_crystal_F_000             1901.0007
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.6814
_refine_diff_density_min         -0.8935
_refine_diff_density_rms         0.1200
_refine_ls_d_res_high            0.7479
_refine_ls_d_res_low             8.8950
_refine_ls_goodness_of_fit_ref   1.0792
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         24065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0792
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1016P)²+0.7832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.2178
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                13488
_reflns_number_total             24065
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc00657c2.cif
_cod_data_source_block           CSMCRI-21
_cod_depositor_comments
'Adding full bibliography for 7131443--7131444.cif.'
_cod_database_code               7131443
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01C(H01C), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01T(H01T),
 C01V(H01V), C01Z(H01Z), C02B(H02B), C02C(H02C), C02E(H02E), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02N(H02N), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02R(H02R), C02U(H02U), C02V(H02V), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C03C(H03C), C03E(H03E), C03F(H03F),
 C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L),
 C012(H012), C014(H014), C017(H017), C018(H018), C021(H021), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C030(H030), C032(H032),
 C034(H034), C035(H035), C036(H036), C037(H037), C038(H038), C039(H039)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-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_refinement_flags_posn
Co1 Co 0.13997(3) 0.34770(3) 0.339285(18) 0.03064(13) Uani 1.000000 .
Co2 Co 0.21552(3) 0.54785(3) 0.242044(18) 0.02799(12) Uani 1.000000 .
O1 O 0.16673(19) 0.47929(16) 0.38014(10) 0.0422(6) Uani 1.000000 .
O2 O 0.24250(18) 0.55613(16) 0.32193(9) 0.0393(6) Uani 1.000000 .
O3 O 0.2460(3) 0.9009(2) 0.74414(12) 0.0724(9) Uani 1.000000 .
Co3 Co 0.53993(3) -0.40044(3) -0.048044(16) 0.02283(11) Uani 1.000000 .
O4 O 0.1243(3) 0.9797(3) 0.73260(13) 0.0997(13) Uani 1.000000 .
O5 O 0.1626(2) 1.29064(17) 0.41284(11) 0.0532(7) Uani 1.000000 .
O6 O 0.1175(2) 1.19859(17) 0.33587(11) 0.0500(7) Uani 1.000000 .
O7 O 0.10568(17) 0.33832(15) 0.25885(9) 0.0356(5) Uani 1.000000 .
O8 O 0.19447(17) 0.41463(14) 0.20458(9) 0.0340(5) Uani 1.000000 .
O9 O 0.23609(19) -0.30161(15) 0.24479(10) 0.0409(6) Uani 1.000000 .
O10 O 0.1897(2) -0.39494(15) 0.16847(10) 0.0428(6) Uani 1.000000 .
O11 O 0.2381(3) -0.0903(2) -0.15343(12) 0.0806(10) Uani 1.000000 .
O12 O 0.1437(2) 0.0172(2) -0.16267(12) 0.0692(9) Uani 1.000000 .
O13 O 0.43796(18) 0.24842(15) 0.04350(9) 0.0373(6) Uani 1.000000 .
O14 O 0.48149(19) 0.34150(15) 0.12010(9) 0.0395(6) Uani 1.000000 .
O15 O 0.4447(3) 0.0350(3) 0.44476(13) 0.0839(11) Uani 1.000000 .
O16 O 0.5491(3) -0.0643(3) 0.45201(12) 0.0829(11) Uani 1.000000 .
O17 O 0.47832(16) -0.46696(14) 0.08672(9) 0.0307(5) Uani 1.000000 .
O18 O 0.56445(17) -0.38958(14) 0.03198(9) 0.0306(5) Uani 1.000000 .
N00W N 0.1483(2) 0.2518(2) 0.18229(13) 0.0464(8) Uani 1.000000 .
N2 N -0.0212(2) 0.3473(2) 0.34343(12) 0.0385(7) Uani 1.000000 .
N3 N -0.3271(3) 0.3716(3) 0.35467(16) 0.0605(10) Uani 1.000000 .
N4 N -0.3920(3) 0.3246(3) 0.31951(15) 0.0585(9) Uani 1.000000 .
N5 N -0.6981(2) 0.34780(19) 0.33314(12) 0.0377(7) Uani 1.000000 .
N6 N 0.1612(2) -0.00256(18) 0.08912(11) 0.0385(7) Uani 1.000000 .
N7 N 0.3799(2) 0.55423(18) 0.24545(11) 0.0305(6) Uani 1.000000 .
N8 N 0.7003(2) 0.5715(2) 0.26490(15) 0.0533(9) Uani 1.000000 .
N9 N 0.7314(2) 0.5127(2) 0.23725(15) 0.0605(10) Uani 1.000000 .
N10 N 1.0506(2) 0.53920(19) 0.24263(12) 0.0351(7) Uani 1.000000 .
N11 N 0.5092(2) -0.04879(17) 0.20027(11) 0.0356(7) Uani 1.000000 .
N12 N 0.70448(19) -0.39180(17) -0.04276(11) 0.0278(6) Uani 1.000000 .
N13 N 1.0267(2) -0.3649(2) -0.02294(13) 0.0481(8) Uani 1.000000 .
N14 N 1.0574(2) -0.4278(2) -0.04799(14) 0.0526(9) Uani 1.000000 .
N15 N 1.3757(2) -0.40636(18) -0.04676(11) 0.0316(6) Uani 1.000000 .
N19 N 0.1954(3) 0.8992(2) 0.49022(13) 0.0578(10) Uani 1.000000 .
C00P C 0.1498(2) 0.3411(2) 0.21824(13) 0.0268(7) Uani 1.000000 .
C00Q C 0.5209(2) -0.3927(2) 0.07263(12) 0.0231(6) Uani 1.000000 .
C00S C 0.4650(3) 0.2612(2) 0.09345(14) 0.0314(7) Uani 1.000000 .
C00V C 0.5160(3) -0.1345(2) 0.17027(13) 0.0303(7) Uani 1.000000 .
C00X C 0.5218(2) -0.30314(19) 0.10758(12) 0.0239(6) Uani 1.000000 .
C01A C 0.2308(3) -0.1432(2) 0.19402(14) 0.0369(8) Uani 1.000000 .
H01A H 0.2625(3) -0.1334(2) 0.22961(14) 0.0442(10) Uiso 1.000000 R
C01B C 0.2070(3) -0.3146(2) 0.19471(15) 0.0352(8) Uani 1.000000 .
C01C C 0.4414(3) 0.0905(2) 0.09483(14) 0.0363(8) Uani 1.000000 .
H01C H 0.4107(3) 0.0806(2) 0.05906(14) 0.0436(9) Uiso 1.000000 R
C01D C 0.1551(3) 0.0832(2) 0.11988(14) 0.0345(8) Uani 1.000000 .
C01E C 1.1671(3) -0.4163(3) -0.04388(16) 0.0416(9) Uani 1.000000 .
C01F C 0.9824(3) 0.4787(3) 0.20646(15) 0.0448(9) Uani 1.000000 .
H01F H 1.0067(3) 0.4421(3) 0.18026(15) 0.0538(11) Uiso 1.000000 R
C01G C 0.4642(3) -0.2178(2) 0.18138(13) 0.0332(8) Uani 1.000000 .
H01G H 0.4270(3) -0.2177(2) 0.20987(13) 0.0398(9) Uiso 1.000000 R
C01H C 0.5726(3) -0.1365(2) 0.12767(14) 0.0365(8) Uani 1.000000 .
H01H H 0.6091(3) -0.0813(2) 0.12016(14) 0.0438(10) Uiso 1.000000 R
C01I C 0.0921(3) 0.1676(2) 0.19191(14) 0.0364(8) Uani 1.000000 .
H01I H 0.0528(3) 0.1674(2) 0.21956(14) 0.0437(10) Uiso 1.000000 R
C01J C 0.2063(3) 0.6427(2) 0.39926(14) 0.0369(8) Uani 1.000000 .
C01K C 0.7474(2) -0.4528(2) -0.07185(14) 0.0323(7) Uani 1.000000 .
H01K H 0.7041(2) -0.5004(2) -0.09629(14) 0.0387(9) Uiso 1.000000 R
C01L C 0.2216(3) -0.0679(2) 0.16825(14) 0.0400(9) Uani 1.000000 .
H01L H 0.2493(3) -0.0080(2) 0.18628(14) 0.0480(10) Uiso 1.000000 R
C01M C 0.2114(3) 0.1663(2) 0.11023(13) 0.0352(8) Uani 1.000000 .
H01M H 0.2522(3) 0.1659(2) 0.08323(13) 0.0422(9) Uiso 1.000000 R
C01N C 1.3049(3) -0.4763(2) -0.07522(15) 0.0402(9) Uani 1.000000 .
H01N H 1.3270(3) -0.5223(2) -0.09685(15) 0.0483(10) Uiso 1.000000 R
C01O C 0.0952(3) 0.0843(2) 0.16009(15) 0.0386(8) Uani 1.000000 .
H01O H 0.0564(3) 0.0289(2) 0.16600(15) 0.0464(10) Uiso 1.000000 R
C01P C 0.2049(3) 0.5527(2) 0.36430(14) 0.0330(7) Uani 1.000000 .
C01Q C 0.5043(3) -0.0427(2) 0.25625(14) 0.0379(8) Uani 1.000000 .
C01R C 0.4986(3) 0.0285(2) 0.17351(13) 0.0321(7) Uani 1.000000 .
C01S C 0.9169(3) -0.3790(3) -0.03079(15) 0.0384(8) Uani 1.000000 .
C01T C 0.4497(3) 0.0150(2) 0.12122(14) 0.0388(8) Uani 1.000000 .
H01T H 0.4220(3) -0.0451(2) 0.10343(14) 0.0466(10) Uiso 1.000000 R
C01V C 0.1441(3) -0.2459(2) 0.11503(14) 0.0384(8) Uani 1.000000 .
H01V H 0.1193(3) -0.3060(2) 0.09659(14) 0.0461(10) Uiso 1.000000 R
C01X C 0.5909(3) 0.5613(3) 0.25715(15) 0.0412(9) Uani 1.000000 .
C01Y C 0.1582(3) 1.1289(2) 0.41279(16) 0.0459(9) Uani 1.000000 .
C01Z C 0.2563(3) 0.8093(2) 0.41765(16) 0.0495(10) Uani 1.000000 .
H01Z H 0.2935(3) 0.8639(2) 0.40976(16) 0.0594(12) Uiso 1.000000 R
C02B C 0.8521(3) -0.4486(2) -0.06752(15) 0.0384(8) Uani 1.000000 .
H02B H 0.8785(3) -0.4919(2) -0.08888(15) 0.0461(10) Uiso 1.000000 R
C02C C -0.5736(3) 0.2713(3) 0.29686(17) 0.0542(11) Uani 1.000000 .
H02C H -0.5600(3) 0.2218(3) 0.27411(17) 0.0650(13) Uiso 1.000000 R
C02D C -0.4948(3) 0.3380(3) 0.32604(17) 0.0484(10) Uani 1.000000 .
C02E C 0.1312(3) -0.1701(2) 0.08942(14) 0.0381(8) Uani 1.000000 .
H02E H 0.0956(3) -0.1796(2) 0.05462(14) 0.0457(10) Uiso 1.000000 R
C02G C -0.0942(3) 0.3151(3) 0.30193(17) 0.0478(10) Uani 1.000000 .
H02G H -0.0761(3) 0.2876(3) 0.27041(17) 0.0574(12) Uiso 1.000000 R
C02H C 0.2553(3) 0.7256(2) 0.38669(15) 0.0439(9) Uani 1.000000 .
H02H H 0.2882(3) 0.7247(2) 0.35661(15) 0.0527(11) Uiso 1.000000 R
C02I C 0.5242(3) 0.4915(2) 0.22156(15) 0.0406(9) Uani 1.000000 .
H02I H 0.5488(3) 0.4459(2) 0.20102(15) 0.0487(10) Uiso 1.000000 R
C02J C 0.4373(3) 0.0163(3) 0.33473(15) 0.0490(10) Uani 1.000000 .
H02J H 0.3949(3) 0.0520(3) 0.35039(15) 0.0588(12) Uiso 1.000000 R
C02K C 1.0135(3) 0.5910(3) 0.27905(17) 0.0505(10) Uani 1.000000 .
H02K H 1.0602(3) 0.6331(3) 0.30513(17) 0.0607(12) Uiso 1.000000 R
C02L C 0.8411(3) 0.5237(3) 0.24237(16) 0.0461(9) Uani 1.000000 .
C02M C 0.1892(3) 0.9236(3) 0.65594(16) 0.0490(10) Uani 1.000000 .
C02N C 0.5642(3) -0.0894(3) 0.28811(15) 0.0472(10) Uani 1.000000 .
H02N H 0.6075(3) -0.1246(3) 0.27291(15) 0.0567(12) Uiso 1.000000 R
C02O C 0.4457(3) 0.6220(2) 0.27990(15) 0.0417(9) Uani 1.000000 .
H02O H 0.4191(3) 0.6665(2) 0.30017(15) 0.0500(11) Uiso 1.000000 R
C02P C 0.8779(3) 0.4671(3) 0.20545(17) 0.0517(10) Uani 1.000000 .
H02P H 0.8330(3) 0.4218(3) 0.18026(17) 0.0621(12) Uiso 1.000000 R
C02Q C 0.8733(3) -0.3160(3) -0.00038(16) 0.0470(10) Uani 1.000000 .
H02Q H 0.9149(3) -0.2682(3) 0.02465(16) 0.0563(12) Uiso 1.000000 R
C02R C 0.2592(3) 0.8787(3) 0.63323(16) 0.0516(10) Uani 1.000000 .
H02R H 0.3055(3) 0.8537(3) 0.65477(16) 0.0620(12) Uiso 1.000000 R
C02S C 0.1895(4) 0.9344(3) 0.71453(17) 0.0534(10) Uani 1.000000 .
C02T C 0.1843(3) -0.0212(3) -0.07648(16) 0.0483(10) Uani 1.000000 .
C02U C 0.2383(3) -0.0718(3) -0.04472(16) 0.0535(10) Uani 1.000000 .
H02U H 0.2790(3) -0.1099(3) -0.05976(16) 0.0642(12) Uiso 1.000000 R
C02V C 0.4409(3) 0.0098(2) 0.28056(15) 0.0431(9) Uani 1.000000 .
H02V H 0.4004(3) 0.0410(2) 0.25979(15) 0.0517(11) Uiso 1.000000 R
C02W C 0.1996(4) 1.1409(3) 0.46614(17) 0.0574(12) Uani 1.000000 .
H02W H 0.2187(4) 1.2007(3) 0.48563(17) 0.0689(14) Uiso 1.000000 R
C02X C 0.5508(3) 0.6286(3) 0.28660(16) 0.0501(10) Uani 1.000000 .
H02X H 0.5942(3) 0.6772(3) 0.31037(16) 0.0601(12) Uiso 1.000000 R
C02Y C 1.2014(3) -0.4846(3) -0.07451(16) 0.0443(9) Uani 1.000000 .
H02Y H 1.1551(3) -0.5357(3) -0.09450(16) 0.0532(11) Uiso 1.000000 R
C02Z C 0.1202(3) 0.0439(3) 0.00122(16) 0.0493(10) Uani 1.000000 .
H02Z H 0.0812(3) 0.0837(3) 0.01624(16) 0.0592(12) Uiso 1.000000 R
C03A C 0.1818(3) 0.9754(2) 0.46347(16) 0.0489(10) Uani 1.000000 .
C03B C 0.4967(4) -0.0184(3) 0.42470(17) 0.0540(11) Uani 1.000000 .
C03C C 0.1540(4) 0.7303(3) 0.47384(16) 0.0614(13) Uani 1.000000 .
H03C H 0.1196(4) 0.7313(3) 0.50341(16) 0.0737(15) Uiso 1.000000 R
C03D C -0.2234(3) 0.3608(3) 0.34878(18) 0.0494(10) Uani 1.000000 .
C03E C 0.1396(3) 0.9626(3) 0.40982(16) 0.0542(11) Uani 1.000000 .
H03E H 0.1175(3) 0.9028(3) 0.39059(16) 0.0651(13) Uiso 1.000000 R
C03F C -0.1959(3) 0.3200(3) 0.30264(18) 0.0534(11) Uani 1.000000 .
H03F H -0.2450(3) 0.2961(3) 0.27238(18) 0.0640(13) Uiso 1.000000 R
C03G C 0.2609(4) 0.8708(3) 0.57892(17) 0.0594(12) Uani 1.000000 .
H03G H 0.3094(4) 0.8417(3) 0.56408(17) 0.0713(14) Uiso 1.000000 R
C03H C -0.0495(3) 0.3854(3) 0.38822(19) 0.0664(13) Uani 1.000000 .
H03H H 0.0013(3) 0.4083(3) 0.41790(19) 0.0797(15) Uiso 1.000000 R
C03I C -0.5181(3) 0.4121(3) 0.35722(19) 0.0592(12) Uani 1.000000 .
H03I H -0.4662(3) 0.4599(3) 0.37620(19) 0.0710(14) Uiso 1.000000 R
C03J C -0.1483(3) 0.3928(3) 0.39336(19) 0.0694(14) Uani 1.000000 .
H03J H -0.1646(3) 0.4185(3) 0.42578(19) 0.0832(16) Uiso 1.000000 R
C03K C 0.1200(4) 0.9577(4) 0.62339(19) 0.0712(14) Uani 1.000000 .
H03K H 0.0721(4) 0.9875(4) 0.63827(19) 0.0854(16) Uiso 1.000000 R
C03L C 0.1205(4) 0.9483(3) 0.56864(19) 0.0714(14) Uani 1.000000 .
H03L H 0.0725(4) 0.9711(3) 0.54689(19) 0.0856(16) Uiso 1.000000 R
C011 C 0.1717(3) -0.0804(2) 0.11603(14) 0.0341(8) Uani 1.000000 .
C012 C 0.2065(3) 0.2492(2) 0.14098(13) 0.0344(8) Uani 1.000000 .
H012 H 0.2430(3) 0.3046(2) 0.13379(13) 0.0413(9) Uiso 1.000000 R
C013 C 0.4786(3) 0.1806(2) 0.12152(13) 0.0309(7) Uani 1.000000 .
C014 C 0.5742(3) -0.2199(2) 0.09682(14) 0.0333(8) Uani 1.000000 .
H014 H 0.6113(3) -0.2203(2) 0.06825(14) 0.0399(9) Uiso 1.000000 R
C016 C 0.1933(3) -0.2330(2) 0.16742(14) 0.0340(8) Uani 1.000000 .
C017 C 0.5268(3) 0.1939(2) 0.17399(14) 0.0343(8) Uani 1.000000 .
H017 H 0.5520(3) 0.2541(2) 0.19221(14) 0.0412(9) Uiso 1.000000 R
C018 C 0.4674(3) -0.3012(2) 0.15034(13) 0.0315(7) Uani 1.000000 .
H018 H 0.4324(3) -0.3566(2) 0.15831(13) 0.0378(9) Uiso 1.000000 R
C020 C 0.4973(3) -0.0310(3) 0.36604(15) 0.0455(9) Uani 1.000000 .
C021 C 1.3420(3) -0.3408(3) -0.01617(16) 0.0437(9) Uani 1.000000 .
H021 H 1.3905(3) -0.2917(3) 0.00438(16) 0.0524(11) Uiso 1.000000 R
C022 C 0.1448(3) 1.2107(3) 0.38553(17) 0.0429(9) Uani 1.000000 .
C023 C 0.1710(3) -0.0085(2) 0.03349(15) 0.0412(9) Uani 1.000000 .
C024 C 0.4201(2) 0.4909(2) 0.21710(14) 0.0348(8) Uani 1.000000 .
H024 H 0.3754(2) 0.4437(2) 0.19299(14) 0.0418(9) Uiso 1.000000 R
C025 C 1.2386(3) -0.3421(3) -0.01349(17) 0.0495(10) Uani 1.000000 .
H025 H 1.2179(3) -0.2949(3) 0.00789(17) 0.0594(12) Uiso 1.000000 R
C026 C 0.7685(3) -0.3248(2) -0.00755(15) 0.0424(9) Uani 1.000000 .
H026 H 0.7405(3) -0.2819(2) 0.01315(15) 0.0509(11) Uiso 1.000000 R
C027 C 0.5382(3) 0.1189(2) 0.19992(13) 0.0356(8) Uani 1.000000 .
H027 H 0.5724(3) 0.1289(2) 0.23506(13) 0.0428(10) Uiso 1.000000 R
C028 C -0.6734(3) 0.2789(3) 0.30186(16) 0.0478(10) Uani 1.000000 .
H028 H -0.7264(3) 0.2329(3) 0.28211(16) 0.0574(11) Uiso 1.000000 R
C029 C 0.2021(3) 0.8130(2) 0.46069(15) 0.0468(10) Uani 1.000000 .
C030 C 0.9106(3) 0.5865(3) 0.28078(18) 0.0579(11) Uani 1.000000 .
H030 H 0.8884(3) 0.6246(3) 0.30710(18) 0.0694(14) Uiso 1.000000 R
C031 C 0.1914(4) 0.9054(3) 0.54628(16) 0.0498(10) Uani 1.000000 .
C032 C 0.1563(4) 0.6455(3) 0.44336(16) 0.0563(12) Uani 1.000000 .
H032 H 0.1239(4) 0.5904(3) 0.45284(16) 0.0676(14) Uiso 1.000000 R
C033 C 0.1879(3) -0.0302(3) -0.13408(17) 0.0526(10) Uani 1.000000 .
C034 C -0.6210(3) 0.4142(3) 0.35987(18) 0.0553(11) Uani 1.000000 .
H034 H -0.6367(3) 0.4642(3) 0.38128(18) 0.0663(13) Uiso 1.000000 R
C035 C 0.2133(4) 1.0656(3) 0.49152(17) 0.0573(11) Uani 1.000000 .
H035 H 0.2436(4) 1.0754(3) 0.52735(17) 0.0687(14) Uiso 1.000000 R
C036 C 0.5589(3) -0.0832(3) 0.34226(16) 0.0531(10) Uani 1.000000 .
H036 H 0.5982(3) -0.1153(3) 0.36309(16) 0.0637(13) Uiso 1.000000 R
C037 C 0.1302(3) 1.0390(3) 0.38477(16) 0.0502(10) Uani 1.000000 .
H037 H 0.1045(3) 1.0297(3) 0.34830(16) 0.0602(12) Uiso 1.000000 R
C038 C 0.2311(3) -0.0650(3) 0.00958(16) 0.0490(10) Uani 1.000000 .
H038 H 0.2674(3) -0.0992(3) 0.03055(16) 0.0588(12) Uiso 1.000000 R
C039 C 0.1273(3) 0.0373(3) -0.05245(16) 0.0526(10) Uani 1.000000 .
H039 H 0.0929(3) 0.0731(3) -0.07317(16) 0.0632(12) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O5 Co1 O1 91.72(10) 1_545 . ?
O6 Co1 O1 152.14(10) 1_545 . ?
O6 Co1 O5 60.60(10) 1_545 1_545 ?
O7 Co1 O1 114.41(10) . . ?
O7 Co1 O5 153.84(10) . 1_545 ?
O7 Co1 O6 93.25(10) . 1_545 ?
N2 Co1 O1 85.78(10) . . ?
N2 Co1 O5 92.96(11) . 1_545 ?
N2 Co1 O6 92.16(10) . 1_545 ?
N2 Co1 O7 87.93(10) . . ?
N5 Co1 O1 94.78(10) 1_655 . ?
N5 Co1 O5 88.19(11) 1_655 1_545 ?
N5 Co1 O6 87.88(10) 1_655 1_545 ?
N5 Co1 O7 90.79(10) 1_655 . ?
N5 Co1 N2 178.71(11) 1_655 . ?
C022 Co1 O1 122.15(12) 1_545 . ?
C022 Co1 O5 30.43(11) 1_545 1_545 ?
C022 Co1 O6 30.23(11) 1_545 1_545 ?
C022 Co1 O7 123.42(12) 1_545 . ?
C022 Co1 N2 94.47(11) 1_545 . ?
C022 Co1 N5 86.22(11) 1_545 1_655 ?
O8 Co2 O2 111.49(9) . . ?
O9 Co2 O2 94.04(9) 1_565 . ?
O9 Co2 O8 154.25(9) 1_565 . ?
O10 Co2 O2 153.82(9) 1_565 . ?
O10 Co2 O8 94.63(9) 1_565 . ?
O10 Co2 O9 60.03(9) 1_565 1_565 ?
N7 Co2 O2 85.77(10) . . ?
N7 Co2 O8 87.56(9) . . ?
N7 Co2 O9 91.15(9) . 1_565 ?
N7 Co2 O10 97.51(10) . 1_565 ?
N10 Co2 O2 91.50(10) 1_455 . ?
N10 Co2 O8 92.53(10) 1_455 . ?
N10 Co2 O9 90.03(10) 1_455 1_565 ?
N10 Co2 O10 85.38(10) 1_455 1_565 ?
N10 Co2 N7 177.09(10) 1_455 . ?
C01B Co2 O2 124.00(11) 1_565 . ?
C01B Co2 O8 124.51(11) 1_565 . ?
C01B Co2 O9 30.20(10) 1_565 1_565 ?
C01B Co2 O10 29.90(10) 1_565 1_565 ?
C01B Co2 N7 96.46(10) 1_565 . ?
C01B Co2 N10 85.89(10) 1_565 1_455 ?
C01P O1 Co1 127.2(2) . . ?
C01P O2 Co2 146.9(2) . . ?
O14 Co3 O13 60.25(9) 2_655 2_655 ?
O17 Co3 O13 154.33(9) 2_645 2_655 ?
O17 Co3 O14 94.65(9) 2_645 2_655 ?
O18 Co3 O13 91.76(9) . 2_655 ?
O18 Co3 O14 151.80(9) . 2_655 ?
O18 Co3 O17 113.53(9) . 2_645 ?
N12 Co3 O13 90.06(9) . 2_655 ?
N12 Co3 O14 96.90(10) . 2_655 ?
N12 Co3 O17 87.65(9) . 2_645 ?
N12 Co3 O18 85.68(9) . . ?
N15 Co3 O13 89.34(9) 1_455 2_655 ?
N15 Co3 O14 86.53(10) 1_455 2_655 ?
N15 Co3 O17 94.74(9) 1_455 2_645 ?
N15 Co3 O18 90.04(10) 1_455 . ?
N15 Co3 N12 175.66(10) 1_455 . ?
C00S Co3 O13 30.16(9) 2_655 2_655 ?
C00S Co3 O14 30.16(9) 2_655 2_655 ?
C00S Co3 O17 124.78(10) 2_655 2_645 ?
C00S Co3 O18 121.69(10) 2_655 . ?
C00S Co3 N12 95.54(10) 2_655 . ?
C00S Co3 N15 86.08(10) 2_655 1_455 ?
C022 O5 Co1 89.0(2) . 1_565 ?
C022 O6 Co1 89.2(2) . 1_565 ?
C00P O7 Co1 140.0(2) . . ?
C00P O8 Co2 129.2(2) . . ?
C01B O9 Co2 89.25(19) . 1_545 ?
C01B O10 Co2 90.4(2) . 1_545 ?
C00S O13 Co3 88.10(18) . 2_655 ?
C00S O14 Co3 90.9(2) . 2_655 ?
C00Q O17 Co3 128.1(2) . 2_645 ?
C00Q O18 Co3 144.0(2) . . ?
C01I N00W C00P 120.3(3) . . ?
C012 N00W C00P 121.3(3) . . ?
C012 N00W C01I 118.3(3) . . ?
C02G N2 Co1 122.6(2) . . ?
C03H N2 Co1 120.3(3) . . ?
C03H N2 C02G 116.9(3) . . ?
C03D N3 N4 113.6(4) . . ?
C02D N4 N3 112.3(4) . . ?
C028 N5 Co1 119.6(2) . 1_455 ?
C034 N5 Co1 123.3(2) . 1_455 ?
C034 N5 C028 117.0(3) . . ?
C011 N6 C01D 119.0(3) . . ?
C023 N6 C01D 120.9(3) . . ?
C023 N6 C011 119.6(3) . . ?
C02O N7 Co2 119.2(2) . . ?
C024 N7 Co2 123.5(2) . . ?
C024 N7 C02O 117.2(3) . . ?
C01X N8 N9 114.2(3) . . ?
C02L N9 N8 115.5(3) . . ?
C01F N10 Co2 120.4(2) . 1_655 ?
C02K N10 Co2 122.9(2) . 1_655 ?
C02K N10 C01F 116.7(3) . . ?
C01Q N11 C00V 119.7(3) . . ?
C01R N11 C00V 119.7(3) . . ?
C01R N11 C01Q 120.5(3) . . ?
C01K N12 Co3 123.7(2) . . ?
C026 N12 Co3 119.5(2) . . ?
C026 N12 C01K 116.8(3) . . ?
C01S N13 N14 112.2(3) . . ?
C01E N14 N13 115.3(3) . . ?
C01N N15 Co3 121.6(2) . 1_655 ?
C021 N15 Co3 121.4(2) . 1_655 ?
C021 N15 C01N 117.0(3) . . ?
C029 N19 C03A 120.3(3) . . ?
C031 N19 C03A 120.4(3) . . ?
C031 N19 C029 118.9(3) . . ?
O8 C00P O7 124.5(3) . . ?
N00W C00P O7 118.9(3) . . ?
N00W C00P O8 116.7(3) . . ?
O18 C00Q O17 124.3(3) . . ?
C00X C00Q O17 117.7(3) . . ?
C00X C00Q O18 117.9(3) . . ?
O13 C00S Co3 61.75(16) . 2_655 ?
O14 C00S Co3 58.96(16) . 2_655 ?
O14 C00S O13 120.5(3) . . ?
C013 C00S Co3 174.6(2) . 2_655 ?
C013 C00S O13 120.0(3) . . ?
C013 C00S O14 119.5(3) . . ?
C01G C00V N11 120.6(3) . . ?
C01H C00V N11 120.5(3) . . ?
C01H C00V C01G 118.8(3) . . ?
C014 C00X C00Q 120.7(3) . . ?
C018 C00X C00Q 120.7(3) . . ?
C018 C00X C014 118.6(3) . . ?
C01L C01A H01A 119.7(2) . . ?
C016 C01A H01A 119.7(2) . . ?
C016 C01A C01L 120.6(3) . . ?
O9 C01B Co2 60.55(16) . 1_545 ?
O10 C01B Co2 59.72(17) . 1_545 ?
O10 C01B O9 120.1(3) . . ?
C016 C01B Co2 175.4(2) . 1_545 ?
C016 C01B O9 119.2(3) . . ?
C016 C01B O10 120.7(3) . . ?
C01T C01C H01C 119.8(2) . . ?
C013 C01C H01C 119.80(19) . . ?
C013 C01C C01T 120.4(3) . . ?
C01M C01D N6 120.0(3) . . ?
C01O C01D N6 120.1(3) . . ?
C01O C01D C01M 119.8(3) . . ?
C02Y C01E N14 115.2(3) . . ?
C025 C01E N14 125.7(3) . . ?
C025 C01E C02Y 119.0(3) . . ?
H01F C01F N10 118.1(2) . . ?
C02P C01F N10 123.7(4) . . ?
C02P C01F H01F 118.1(2) . . ?
H01G C01G C00V 119.82(19) . . ?
C018 C01G C00V 120.4(3) . . ?
C018 C01G H01G 119.82(19) . . ?
H01H C01H C00V 119.94(18) . . ?
C014 C01H C00V 120.1(3) . . ?
C014 C01H H01H 119.94(19) . . ?
H01I C01I N00W 119.98(19) . . ?
C01O C01I N00W 120.0(3) . . ?
C01O C01I H01I 120.0(2) . . ?
C02H C01J C01P 120.2(3) . . ?
C032 C01J C01P 121.3(3) . . ?
C032 C01J C02H 118.5(3) . . ?
H01K C01K N12 118.17(18) . . ?
C02B C01K N12 123.7(3) . . ?
C02B C01K H01K 118.2(2) . . ?
H01L C01L C01A 119.6(2) . . ?
C011 C01L C01A 120.9(3) . . ?
C011 C01L H01L 119.57(18) . . ?
H01M C01M C01D 120.2(2) . . ?
C012 C01M C01D 119.6(3) . . ?
C012 C01M H01M 120.20(19) . . ?
H01N C01N N15 118.10(19) . . ?
C02Y C01N N15 123.8(3) . . ?
C02Y C01N H01N 118.1(2) . . ?
C01I C01O C01D 120.6(3) . . ?
H01O C01O C01D 119.72(19) . . ?
H01O C01O C01I 119.7(2) . . ?
O2 C01P O1 125.0(3) . . ?
C01J C01P O1 117.2(3) . . ?
C01J C01P O2 117.8(3) . . ?
C02N C01Q N11 120.2(3) . . ?
C02V C01Q N11 121.4(3) . . ?
C02V C01Q C02N 118.4(3) . . ?
C01T C01R N11 120.6(3) . . ?
C027 C01R N11 120.3(3) . . ?
C027 C01R C01T 119.1(3) . . ?
C02B C01S N13 124.6(3) . . ?
C02Q C01S N13 117.1(3) . . ?
C02Q C01S C02B 118.2(3) . . ?
C01R C01T C01C 120.4(3) . . ?
H01T C01T C01C 119.8(2) . . ?
H01T C01T C01R 119.79(18) . . ?
C02E C01V H01V 119.6(2) . . ?
C016 C01V H01V 119.59(18) . . ?
C016 C01V C02E 120.8(3) . . ?
C02I C01X N8 124.3(3) . . ?
C02X C01X N8 116.8(3) . . ?
C02X C01X C02I 118.8(3) . . ?
C022 C01Y C02W 121.0(3) . . ?
C037 C01Y C02W 118.1(3) . . ?
C037 C01Y C022 120.9(4) . . ?
C02H C01Z H01Z 119.8(2) . . ?
C029 C01Z H01Z 119.8(2) . . ?
C029 C01Z C02H 120.3(3) . . ?
C01S C02B C01K 118.6(3) . . ?
H02B C02B C01K 120.7(2) . . ?
H02B C02B C01S 120.71(19) . . ?
C02D C02C H02C 120.7(2) . . ?
C028 C02C H02C 120.7(2) . . ?
C028 C02C C02D 118.6(4) . . ?
C02C C02D N4 115.6(4) . . ?
C03I C02D N4 125.5(4) . . ?
C03I C02D C02C 118.9(4) . . ?
H02E C02E C01V 120.1(2) . . ?
C011 C02E C01V 119.8(3) . . ?
C011 C02E H02E 120.1(2) . . ?
H02G C02G N2 118.2(2) . . ?
C03F C02G N2 123.5(4) . . ?
C03F C02G H02G 118.2(3) . . ?
C01Z C02H C01J 121.4(3) . . ?
H02H C02H C01J 119.3(2) . . ?
H02H C02H C01Z 119.3(2) . . ?
H02I C02I C01X 120.8(2) . . ?
C024 C02I C01X 118.5(3) . . ?
C024 C02I H02I 120.8(2) . . ?
C02V C02J H02J 120.2(2) . . ?
C020 C02J H02J 120.2(2) . . ?
C020 C02J C02V 119.7(4) . . ?
H02K C02K N10 117.9(2) . . ?
C030 C02K N10 124.2(4) . . ?
C030 C02K H02K 117.9(2) . . ?
C02P C02L N9 116.2(3) . . ?
C030 C02L N9 125.1(4) . . ?
C030 C02L C02P 118.7(3) . . ?
C02S C02M C02R 120.2(4) . . ?
C03K C02M C02R 119.0(4) . . ?
C03K C02M C02S 120.8(4) . . ?
H02N C02N C01Q 120.1(2) . . ?
C036 C02N C01Q 119.7(4) . . ?
C036 C02N H02N 120.1(2) . . ?
H02O C02O N7 118.47(19) . . ?
C02X C02O N7 123.1(3) . . ?
C02X C02O H02O 118.5(2) . . ?
C02L C02P C01F 118.6(4) . . ?
H02P C02P C01F 120.7(2) . . ?
H02P C02P C02L 120.7(2) . . ?
H02Q C02Q C01S 120.3(2) . . ?
C026 C02Q C01S 119.3(3) . . ?
C026 C02Q H02Q 120.3(2) . . ?
H02R C02R C02M 119.9(2) . . ?
C03G C02R C02M 120.3(4) . . ?
C03G C02R H02R 119.9(3) . . ?
O4 C02S O3 121.2(4) . . ?
C02M C02S O3 122.5(4) . . ?
C02M C02S O4 116.2(4) . . ?
C033 C02T C02U 120.4(4) . . ?
C039 C02T C02U 118.7(4) . . ?
C039 C02T C033 120.9(4) . . ?
H02U C02U C02T 120.2(2) . . ?
C038 C02U C02T 119.6(4) . . ?
C038 C02U H02U 120.2(2) . . ?
C02J C02V C01Q 121.2(4) . . ?
H02V C02V C01Q 119.4(2) . . ?
H02V C02V C02J 119.4(2) . . ?
H02W C02W C01Y 119.3(2) . . ?
C035 C02W C01Y 121.3(4) . . ?
C035 C02W H02W 119.3(2) . . ?
C02O C02X C01X 118.7(3) . . ?
H02X C02X C01X 120.6(2) . . ?
H02X C02X C02O 120.6(2) . . ?
C01N C02Y C01E 119.0(3) . . ?
H02Y C02Y C01E 120.5(2) . . ?
H02Y C02Y C01N 120.5(2) . . ?
C023 C02Z H02Z 119.6(2) . . ?
C039 C02Z H02Z 119.6(2) . . ?
C039 C02Z C023 120.7(4) . . ?
C03E C03A N19 121.7(3) . . ?
C035 C03A N19 119.3(4) . . ?
C035 C03A C03E 118.9(3) . . ?
O16 C03B O15 123.1(4) . . ?
C020 C03B O15 119.4(4) . . ?
C020 C03B O16 117.5(4) . . ?
C029 C03C H03C 119.6(2) . . ?
C032 C03C H03C 119.6(2) . . ?
C032 C03C C029 120.7(4) . . ?
C03F C03D N3 124.4(4) . . ?
C03J C03D N3 117.0(4) . . ?
C03J C03D C03F 118.7(4) . . ?
H03E C03E C03A 120.0(2) . . ?
C037 C03E C03A 120.0(4) . . ?
C037 C03E H03E 120.0(2) . . ?
C03D C03F C02G 118.8(4) . . ?
H03F C03F C02G 120.6(3) . . ?
H03F C03F C03D 120.6(2) . . ?
H03G C03G C02R 119.7(3) . . ?
C031 C03G C02R 120.6(4) . . ?
C031 C03G H03G 119.7(3) . . ?
H03H C03H N2 117.9(2) . . ?
C03J C03H N2 124.2(4) . . ?
C03J C03H H03H 117.9(3) . . ?
H03I C03I C02D 120.7(2) . . ?
C034 C03I C02D 118.6(4) . . ?
C034 C03I H03I 120.7(2) . . ?
C03H C03J C03D 117.8(4) . . ?
H03J C03J C03D 121.1(2) . . ?
H03J C03J C03H 121.1(3) . . ?
H03K C03K C02M 119.7(3) . . ?
C03L C03K C02M 120.7(4) . . ?
C03L C03K H03K 119.7(3) . . ?
H03L C03L C03K 119.9(3) . . ?
C031 C03L C03K 120.2(4) . . ?
C031 C03L H03L 119.9(3) . . ?
C01L C011 N6 121.2(3) . . ?
C02E C011 N6 119.8(3) . . ?
C02E C011 C01L 119.0(3) . . ?
C01M C012 N00W 121.6(3) . . ?
H012 C012 N00W 119.19(18) . . ?
H012 C012 C01M 119.19(19) . . ?
C01C C013 C00S 119.8(3) . . ?
C017 C013 C00S 121.2(3) . . ?
C017 C013 C01C 119.0(3) . . ?
C01H C014 C00X 121.2(3) . . ?
H014 C014 C00X 119.42(18) . . ?
H014 C014 C01H 119.42(19) . . ?
C01B C016 C01A 120.5(3) . . ?
C01V C016 C01A 118.8(3) . . ?
C01V C016 C01B 120.6(3) . . ?
H017 C017 C013 119.56(18) . . ?
C027 C017 C013 120.9(3) . . ?
C027 C017 H017 119.6(2) . . ?
C01G C018 C00X 120.9(3) . . ?
H018 C018 C00X 119.54(17) . . ?
H018 C018 C01G 119.54(19) . . ?
C03B C020 C02J 118.7(4) . . ?
C036 C020 C02J 119.2(4) . . ?
C036 C020 C03B 122.0(4) . . ?
H021 C021 N15 118.25(19) . . ?
C025 C021 N15 123.5(3) . . ?
C025 C021 H021 118.2(2) . . ?
O5 C022 Co1 60.55(19) . 1_565 ?
O6 C022 Co1 60.57(18) . 1_565 ?
O6 C022 O5 120.9(3) . . ?
C01Y C022 Co1 174.6(3) . 1_565 ?
C01Y C022 O5 119.5(4) . . ?
C01Y C022 O6 119.6(3) . . ?
C02Z C023 N6 120.1(3) . . ?
C038 C023 N6 122.3(3) . . ?
C038 C023 C02Z 117.6(4) . . ?
C02I C024 N7 123.7(3) . . ?
H024 C024 N7 118.15(18) . . ?
H024 C024 C02I 118.1(2) . . ?
C021 C025 C01E 117.7(3) . . ?
H025 C025 C01E 121.2(2) . . ?
H025 C025 C021 121.2(2) . . ?
C02Q C026 N12 123.4(3) . . ?
H026 C026 N12 118.32(18) . . ?
H026 C026 C02Q 118.3(2) . . ?
C017 C027 C01R 120.1(3) . . ?
H027 C027 C01R 119.94(19) . . ?
H027 C027 C017 119.9(2) . . ?
C02C C028 N5 123.8(4) . . ?
H028 C028 N5 118.1(2) . . ?
H028 C028 C02C 118.1(2) . . ?
C01Z C029 N19 121.0(3) . . ?
C03C C029 N19 120.6(4) . . ?
C03C C029 C01Z 118.4(3) . . ?
C02L C030 C02K 118.1(4) . . ?
H030 C030 C02K 121.0(2) . . ?
H030 C030 C02L 121.0(2) . . ?
C03G C031 N19 120.3(4) . . ?
C03L C031 N19 120.5(4) . . ?
C03L C031 C03G 119.2(4) . . ?
C03C C032 C01J 120.5(4) . . ?
H032 C032 C01J 119.8(2) . . ?
H032 C032 C03C 119.8(2) . . ?
O12 C033 O11 122.1(4) . . ?
C02T C033 O11 116.6(4) . . ?
C02T C033 O12 121.3(4) . . ?
C03I C034 N5 123.0(4) . . ?
H034 C034 N5 118.5(2) . . ?
H034 C034 C03I 118.5(2) . . ?
C03A C035 C02W 120.1(4) . . ?
H035 C035 C02W 119.9(2) . . ?
H035 C035 C03A 119.9(2) . . ?
C020 C036 C02N 121.6(4) . . ?
H036 C036 C02N 119.2(2) . . ?
H036 C036 C020 119.2(2) . . ?
C03E C037 C01Y 121.5(4) . . ?
H037 C037 C01Y 119.2(2) . . ?
H037 C037 C03E 119.2(2) . . ?
C023 C038 C02U 121.8(4) . . ?
H038 C038 C02U 119.1(2) . . ?
H038 C038 C023 119.1(2) . . ?
C02Z C039 C02T 121.5(4) . . ?
H039 C039 C02T 119.2(2) . . ?
H039 C039 C02Z 119.2(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 O1 2.029(2) . ?
Co1 O5 2.160(3) 1_545 ?
Co1 O6 2.160(2) 1_545 ?
Co1 O7 2.019(2) . ?
Co1 N2 2.168(3) . ?
Co1 N5 2.189(3) 1_655 ?
Co1 C022 2.480(4) 1_545 ?
Co2 O2 2.001(2) . ?
Co2 O8 2.026(2) . ?
Co2 O9 2.184(2) 1_565 ?
Co2 O10 2.166(2) 1_565 ?
Co2 N7 2.171(3) . ?
Co2 N10 2.187(3) 1_455 ?
Co2 C01B 2.508(3) 1_565 ?
O1 C01P 1.255(4) . ?
O2 C01P 1.250(4) . ?
O3 C02S 1.210(5) . ?
Co3 O13 2.200(2) 2_655 ?
Co3 O14 2.139(2) 2_655 ?
Co3 O17 2.032(2) 2_645 ?
Co3 O18 2.000(2) . ?
Co3 N12 2.165(2) . ?
Co3 N15 2.185(3) 1_455 ?
Co3 C00S 2.496(3) 2_655 ?
O4 C02S 1.283(5) . ?
O5 C022 1.256(4) . ?
O6 C022 1.249(4) . ?
O7 C00P 1.255(4) . ?
O8 C00P 1.259(3) . ?
O9 C01B 1.262(4) . ?
O10 C01B 1.250(4) . ?
O11 C033 1.289(5) . ?
O12 C033 1.240(5) . ?
O13 C00S 1.255(4) . ?
O14 C00S 1.254(4) . ?
O15 C03B 1.243(5) . ?
O16 C03B 1.265(5) . ?
O17 C00Q 1.262(3) . ?
O18 C00Q 1.252(3) . ?
N00W C00P 1.498(4) . ?
N00W C01I 1.405(4) . ?
N00W C012 1.385(4) . ?
N2 C02G 1.316(5) . ?
N2 C03H 1.332(5) . ?
N3 N4 1.208(5) . ?
N3 C03D 1.448(5) . ?
N4 C02D 1.449(5) . ?
N5 C028 1.324(4) . ?
N5 C034 1.332(4) . ?
N6 C01D 1.420(4) . ?
N6 C011 1.432(4) . ?
N6 C023 1.430(4) . ?
N7 C02O 1.343(4) . ?
N7 C024 1.335(4) . ?
N8 N9 1.210(4) . ?
N8 C01X 1.427(4) . ?
N9 C02L 1.434(5) . ?
N10 C01F 1.325(4) . ?
N10 C02K 1.324(4) . ?
N11 C00V 1.414(4) . ?
N11 C01Q 1.425(4) . ?
N11 C01R 1.423(4) . ?
N12 C01K 1.343(4) . ?
N12 C026 1.336(4) . ?
N13 N14 1.218(4) . ?
N13 C01S 1.430(4) . ?
N14 C01E 1.434(4) . ?
N15 C01N 1.330(4) . ?
N15 C021 1.339(4) . ?
N19 C03A 1.416(4) . ?
N19 C029 1.415(4) . ?
N19 C031 1.425(5) . ?
C00Q C00X 1.491(4) . ?
C00S C013 1.494(4) . ?
C00V C01G 1.385(4) . ?
C00V C01H 1.398(4) . ?
C00X C014 1.384(4) . ?
C00X C018 1.384(4) . ?
C01A H01A 0.9300 . ?
C01A C01L 1.379(4) . ?
C01A C016 1.383(4) . ?
C01B C016 1.496(4) . ?
C01C H01C 0.9300 . ?
C01C C01T 1.391(4) . ?
C01C C013 1.386(4) . ?
C01D C01M 1.391(4) . ?
C01D C01O 1.378(5) . ?
C01E C02Y 1.372(5) . ?
C01E C025 1.389(5) . ?
C01F H01F 0.9300 . ?
C01F C02P 1.374(5) . ?
C01G H01G 0.9300 . ?
C01G C018 1.383(4) . ?
C01H H01H 0.9300 . ?
C01H C014 1.376(4) . ?
C01I H01I 0.9300 . ?
C01I C01O 1.391(5) . ?
C01J C01P 1.494(4) . ?
C01J C02H 1.381(4) . ?
C01J C032 1.377(5) . ?
C01K H01K 0.9300 . ?
C01K C02B 1.378(4) . ?
C01L H01L 0.9300 . ?
C01L C011 1.381(5) . ?
C01M H01M 0.9300 . ?
C01M C012 1.381(4) . ?
C01N H01N 0.9300 . ?
C01N C02Y 1.369(5) . ?
C01O H01O 0.9300 . ?
C01Q C02N 1.396(5) . ?
C01Q C02V 1.393(5) . ?
C01R C01T 1.377(5) . ?
C01R C027 1.393(4) . ?
C01S C02B 1.380(5) . ?
C01S C02Q 1.386(5) . ?
C01T H01T 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C02E 1.394(4) . ?
C01V C016 1.381(5) . ?
C01X C02I 1.379(5) . ?
C01X C02X 1.390(5) . ?
C01Y C02W 1.374(5) . ?
C01Y C022 1.496(5) . ?
C01Y C037 1.387(5) . ?
C01Z H01Z 0.9300 . ?
C01Z C02H 1.373(5) . ?
C01Z C029 1.389(5) . ?
C02B H02B 0.9300 . ?
C02C H02C 0.9300 . ?
C02C C02D 1.368(5) . ?
C02C C028 1.378(5) . ?
C02D C03I 1.370(5) . ?
C02E H02E 0.9300 . ?
C02E C011 1.388(4) . ?
C02G H02G 0.9300 . ?
C02G C03F 1.375(5) . ?
C02H H02H 0.9300 . ?
C02I H02I 0.9300 . ?
C02I C024 1.379(4) . ?
C02J H02J 0.9300 . ?
C02J C02V 1.376(5) . ?
C02J C020 1.395(5) . ?
C02K H02K 0.9300 . ?
C02K C030 1.371(5) . ?
C02L C02P 1.370(5) . ?
C02L C030 1.379(5) . ?
C02M C02R 1.380(5) . ?
C02M C02S 1.477(5) . ?
C02M C03K 1.369(6) . ?
C02N H02N 0.9300 . ?
C02N C036 1.380(5) . ?
C02O H02O 0.9300 . ?
C02O C02X 1.377(5) . ?
C02P H02P 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02Q C026 1.369(5) . ?
C02R H02R 0.9300 . ?
C02R C03G 1.374(5) . ?
C02T C02U 1.390(5) . ?
C02T C033 1.461(5) . ?
C02T C039 1.384(5) . ?
C02U H02U 0.9300 . ?
C02U C038 1.388(5) . ?
C02V H02V 0.9300 . ?
C02W H02W 0.9300 . ?
C02W C035 1.386(5) . ?
C02X H02X 0.9300 . ?
C02Y H02Y 0.9300 . ?
C02Z H02Z 0.9300 . ?
C02Z C023 1.394(5) . ?
C02Z C039 1.372(5) . ?
C03A C03E 1.383(5) . ?
C03A C035 1.392(5) . ?
C03B C020 1.480(5) . ?
C03C H03C 0.9300 . ?
C03C C029 1.380(5) . ?
C03C C032 1.391(5) . ?
C03D C03F 1.370(5) . ?
C03D C03J 1.383(6) . ?
C03E H03E 0.9300 . ?
C03E C037 1.384(5) . ?
C03F H03F 0.9300 . ?
C03G H03G 0.9300 . ?
C03G C031 1.376(6) . ?
C03H H03H 0.9300 . ?
C03H C03J 1.365(6) . ?
C03I H03I 0.9300 . ?
C03I C034 1.391(5) . ?
C03J H03J 0.9300 . ?
C03K H03K 0.9300 . ?
C03K C03L 1.382(6) . ?
C03L H03L 0.9300 . ?
C03L C031 1.371(6) . ?
C012 H012 0.9300 . ?
C013 C017 1.378(4) . ?
C014 H014 0.9300 . ?
C017 H017 0.9300 . ?
C017 C027 1.383(4) . ?
C018 H018 0.9300 . ?
C020 C036 1.366(5) . ?
C021 H021 0.9300 . ?
C021 C025 1.389(5) . ?
C023 C038 1.393(5) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C028 H028 0.9300 . ?
C030 H030 0.9300 . ?
C032 H032 0.9300 . ?
C034 H034 0.9300 . ?
C035 H035 0.9300 . ?
C036 H036 0.9300 . ?
C037 H037 0.9300 . ?
C038 H038 0.9300 . ?
C039 H039 0.9300 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.521 -0.500 0.500 991.9 195.0 ?
2 -0.128 0.252 0.116 57.1 0.0 ?
3 0.128 0.748 0.884 57.1 0.0 ?
4 0.500 1.000 0.000 59.2 0.0 ?
