#------------------------------------------------------------------------------
#$Date: 2021-07-04 04:26:09 +0300 (Sun, 04 Jul 2021) $
#$Revision: 266949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518781.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_4518781
loop_
_publ_author_name
'Seal, Nilanjan'
'Palakkal, Athulya S.'
'Singh, Manpreet'
'Goswami, Ranadip'
'Pillai, Renjith S.'
'Neogi, Subhadip'
_publ_section_title
;
 Chemically Robust and Bifunctional Co(II)-Framework for Trace Detection
 of Assorted Organo-toxins and Highly Cooperative
 Deacetalization-Knoevenagel Condensation with Pore-Fitting-Induced
 Size-Selectivity.
;
_journal_issue                   24
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              28378
_journal_page_last               28389
_journal_paper_doi               10.1021/acsami.1c07273
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C57 H36 Co3 N5 O16, C2 H8 N'
_chemical_formula_sum            'C59 H44 Co3 N6 O16'
_chemical_formula_weight         1269.84
_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             2020-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                94.221(3)
_cell_angle_beta                 99.465(3)
_cell_angle_gamma                103.118(3)
_cell_formula_units_Z            2
_cell_length_a                   14.1982(15)
_cell_length_b                   16.0559(17)
_cell_length_c                   16.8088(19)
_cell_measurement_reflns_used    12531
_cell_measurement_temperature    130.15
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.20
_cell_volume                     3656.4(7)
_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      130.15
_diffrn_measured_fraction_theta_full 0.9841
_diffrn_measured_fraction_theta_max 0.9841
_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  0.1178
_diffrn_reflns_av_unetI/netI     0.1292
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53761
_diffrn_reflns_theta_full        29.2883
_diffrn_reflns_theta_max         24.86
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.732
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.1533
_exptl_crystal_description       block
_exptl_crystal_F_000             1300.7637
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.1945
_refine_diff_density_min         -1.4479
_refine_diff_density_rms         0.2116
_refine_ls_d_res_high            0.8455
_refine_ls_d_res_low             9.2405
_refine_ls_goodness_of_fit_ref   1.0851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    83
_refine_ls_number_parameters     759
_refine_ls_number_reflns         12460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0851
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0945
_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)+(0.1611P)²+5.6140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.2987
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7601
_reflns_number_total             12460
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            am1c07273_si_002.cif
_cod_data_source_block           CSMCRI-10
_cod_depositor_comments
'Adding full bibliography for 4518781--4518782.cif.'
_cod_database_code               4518781
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N02E(H02g,H02h)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C00W(H00W), C010(H010), C10(H10),
 C011(H011), C016(H016), C16(H16), C13(H13), C12(H12), C17(H17), C018(H018),
 C19(H19), C01J(H01J), C01K(H01K), C01W(H01W), C01Z(H01Z), C20(H20), C021(H021),
  C023(H023), C024(H024), C026(H026), C027(H027), C028(H028), C029(H029),
 C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C02A(H02a,H02b,H02c), C02B(H02d,H02e,H02f)
;
_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 0.83312(7) 0.90270(6) 0.90459(6) 0.0204(3) Uani 1.000000 .
O1 O 0.7709(4) 0.9019(3) 0.7837(3) 0.0276(13) Uani 1.000000 .
C1 C 0.7783(5) 0.8538(5) 0.7239(5) 0.0258(18) Uani 1.000000 .
Co2 Co -0.00445(7) 0.22068(6) 0.77500(6) 0.0221(3) Uani 1.000000 .
O2 O 0.8322(4) 0.8007(4) 0.7234(3) 0.0342(14) Uani 1.000000 .
C2 C 0.7185(6) 0.8597(5) 0.6420(5) 0.0254(18) Uani 1.000000 .
Co03 Co 0.96206(7) 0.78977(6) 0.78947(6) 0.0221(3) Uani 1.000000 .
O3 O 0.1276(4) 0.7544(3) 0.3009(3) 0.0281(13) Uani 1.000000 .
C3 C 0.7279(6) 0.8137(6) 0.5732(5) 0.035(2) Uani 1.000000 .
H3 H 0.7671(6) 0.7730(6) 0.5785(5) 0.042(3) Uiso 1.000000 R
O4 O 0.1481(4) 0.8509(3) 0.2155(3) 0.0251(12) Uani 1.000000 .
C4 C 0.6837(6) 0.8237(5) 0.4976(5) 0.032(2) Uani 1.000000 .
H4 H 0.6905(6) 0.7898(5) 0.4511(5) 0.038(2) Uiso 1.000000 R
O5 O 0.9201(5) 1.0077(4) 0.1966(4) 0.0411(16) Uani 1.000000 .
C5 C 0.6276(5) 0.8855(5) 0.4901(5) 0.0278(19) Uani 1.000000 .
O6 O 0.9549(4) 1.1307(4) 0.2795(3) 0.0363(15) Uani 1.000000 .
C6 C 0.6133(7) 0.9297(6) 0.5591(5) 0.041(2) Uani 1.000000 .
H6 H 0.5723(7) 0.9690(6) 0.5543(5) 0.049(3) Uiso 1.000000 R
C7 C 0.6581(6) 0.9170(6) 0.6350(5) 0.038(2) Uani 1.000000 .
H7 H 0.6478(6) 0.9473(6) 0.6822(5) 0.045(3) Uiso 1.000000 R
O7 O 0.9529(5) 0.6823(4) 0.7039(4) 0.0546(19) Uani 1.000000 .
O8 O 0.9694(4) 0.8979(3) 0.8762(3) 0.0230(12) Uani 1.000000 .
C8 C 0.6679(6) 0.9441(6) 0.3698(5) 0.033(2) Uani 1.000000 .
O9 O 0.8871(4) 1.0410(3) 0.9040(3) 0.0269(13) Uani 1.000000 .
C9 C 0.6795(6) 0.9037(5) 0.2973(5) 0.033(2) Uani 1.000000 .
H9 H 0.6344(6) 0.8514(5) 0.2728(5) 0.040(2) Uiso 1.000000 R
N00J N -0.0107(5) 0.3196(4) 0.8610(4) 0.0273(16) Uani 1.000000 .
N00L N 0.0030(4) 0.1343(4) 0.6782(4) 0.0251(15) Uani 1.000000 .
C00S C 0.0002(6) 0.0281(5) 0.5364(5) 0.0288(19) Uani 1.000000 .
C00T C -0.0029(6) 0.4630(5) 0.9705(5) 0.030(2) Uani 1.000000 .
C00U C 0.1763(5) 0.2610(5) 0.8201(4) 0.0196(17) Uani 1.000000 .
C00W C 0.6288(6) 0.9930(5) 1.0451(5) 0.032(2) Uani 1.000000 .
H00W H 0.6328(6) 1.0152(5) 1.0998(5) 0.038(2) Uiso 1.000000 R
C00X C 0.2851(5) 0.2880(5) 0.8461(5) 0.0239(18) Uani 1.000000 .
C010 C 0.7081(6) 0.9672(5) 1.0222(5) 0.032(2) Uani 1.000000 .
H010 H 0.7659(6) 0.9732(5) 1.0619(5) 0.038(2) Uiso 1.000000 R
O10 O 0.9024(4) 0.9074(3) 1.0294(3) 0.0268(12) Uani 1.000000 .
C10 C 0.7578(6) 0.9403(6) 0.2608(5) 0.034(2) Uani 1.000000 .
H10 H 0.7663(6) 0.9124(6) 0.2117(5) 0.041(2) Uiso 1.000000 R
C011 C 0.3341(6) 0.2485(5) 0.9026(5) 0.032(2) Uani 1.000000 .
H011 H 0.2979(6) 0.2018(5) 0.9253(5) 0.038(2) Uiso 1.000000 R
O11 O 0.7747(4) 0.7745(3) 0.9036(3) 0.0260(12) Uani 1.000000 .
C11 C 0.8229(6) 1.0165(5) 0.2953(5) 0.0279(19) Uani 1.000000 .
C016 C 0.3373(6) 0.3531(6) 0.8108(6) 0.041(2) Uani 1.000000 .
H016 H 0.3045(6) 0.3792(6) 0.7693(6) 0.050(3) Uiso 1.000000 R
O16 O 0.8844(4) 0.1413(4) 1.0343(3) 0.0376(15) Uani 1.000000 .
C16 C 0.4590(6) 0.9120(5) 0.3030(5) 0.0295(19) Uani 1.000000 .
H16 H 0.5042(6) 0.9488(5) 0.2773(5) 0.035(2) Uiso 1.000000 R
C15 C 0.4923(5) 0.8802(6) 0.3752(5) 0.033(2) Uani 1.000000 .
O15 O 0.9067(4) 0.2299(3) 1.1481(3) 0.0292(13) Uani 1.000000 .
C14 C 0.9065(6) 1.0551(6) 0.2550(5) 0.034(2) Uani 1.000000 .
O14 O 0.1247(4) 0.2037(3) 0.8526(3) 0.0256(12) Uani 1.000000 .
C13 C 0.7327(6) 1.0200(6) 0.4052(5) 0.036(2) Uani 1.000000 .
H13 H 0.7254(6) 1.0473(6) 0.4551(5) 0.043(3) Uiso 1.000000 R
O13 O 0.1350(4) 0.2982(3) 0.7646(3) 0.0242(12) Uani 1.000000 .
C12 C 0.8094(6) 1.0561(6) 0.3666(6) 0.041(2) Uani 1.000000 .
H12 H 0.8533(6) 1.1093(6) 0.3900(6) 0.049(3) Uiso 1.000000 R
O12 O 0.8894(4) 0.7109(3) 0.8614(4) 0.0349(14) Uani 1.000000 .
C17 C 0.3581(5) 0.8890(5) 0.2690(5) 0.0282(19) Uani 1.000000 .
H17 H 0.3347(5) 0.9108(5) 0.2205(5) 0.034(2) Uiso 1.000000 R
N17 N 0.5917(5) 0.9036(5) 0.4104(4) 0.0358(18) Uani 1.000000 .
C018 C 0.4357(6) 0.2747(5) 0.9280(5) 0.034(2) Uani 1.000000 .
H018 H 0.4684(6) 0.2461(5) 0.9673(5) 0.041(3) Uiso 1.000000 R
C18 C 0.2924(5) 0.8341(5) 0.3062(5) 0.0256(18) Uani 1.000000 .
N18 N 0.5900(5) 0.3746(4) 0.9234(5) 0.045(2) Uani 1.000000 .
C19 C 0.3273(6) 0.8036(6) 0.3762(5) 0.034(2) Uani 1.000000 .
H19 H 0.2823(6) 0.7663(6) 0.4016(5) 0.041(2) Uiso 1.000000 R
N19 N 0.7063(5) 0.9341(4) 0.9463(4) 0.0262(15) Uani 1.000000 .
C01H C 0.5433(6) 0.9866(6) 0.9887(5) 0.033(2) Uani 1.000000 .
C01J C -0.0046(7) 0.3812(6) 0.9950(5) 0.038(2) Uani 1.000000 .
H01J H -0.0029(7) 0.3728(6) 1.0505(5) 0.045(3) Uiso 1.000000 R
C01K C -0.0086(7) 0.3128(6) 0.9387(5) 0.040(2) Uani 1.000000 .
H01K H -0.0099(7) 0.2580(6) 0.9570(5) 0.048(3) Uiso 1.000000 R
C01Q C 0.4881(6) 0.3424(5) 0.8955(6) 0.034(2) Uani 1.000000 .
C01W C 0.0623(7) 0.1088(6) 0.5549(6) 0.048(3) Uani 1.000000 .
H01W H 0.1066(7) 0.1301(6) 0.5203(6) 0.058(3) Uiso 1.000000 R
C01Z C -0.0579(7) 0.0016(6) 0.5919(6) 0.050(3) Uani 1.000000 .
H01Z H -0.1006(7) -0.0544(6) 0.5826(6) 0.060(3) Uiso 1.000000 R
C20 C 0.4257(6) 0.8254(6) 0.4106(6) 0.041(2) Uani 1.000000 .
H20 H 0.4479(6) 0.8027(6) 0.4588(6) 0.049(3) Uiso 1.000000 R
C021 C 0.6259(7) 0.9286(8) 0.8927(6) 0.058(3) Uani 1.000000 .
H021 H 0.6233(7) 0.9049(8) 0.8387(6) 0.070(4) Uiso 1.000000 R
C21 C 0.1852(5) 0.8127(5) 0.2720(5) 0.0233(18) Uani 1.000000 .
C023 C -0.0556(7) 0.0544(6) 0.6602(5) 0.044(3) Uani 1.000000 .
H023 H -0.0974(7) 0.0335(6) 0.6968(5) 0.053(3) Uiso 1.000000 R
C024 C 0.4402(6) 0.3810(6) 0.8365(6) 0.046(3) Uani 1.000000 .
H024 H 0.4767(6) 0.4268(6) 0.8130(6) 0.055(3) Uiso 1.000000 R
C026 C 0.0592(7) 0.1585(6) 0.6245(6) 0.047(3) Uani 1.000000 .
H026 H 0.1011(7) 0.2150(6) 0.6348(6) 0.056(3) Uiso 1.000000 R
C027 C -0.0103(9) 0.3976(7) 0.8371(6) 0.055(3) Uani 1.000000 .
H027 H -0.0143(9) 0.4037(7) 0.7809(6) 0.066(3) Uiso 1.000000 R
C028 C -0.0045(9) 0.4686(6) 0.8892(6) 0.056(3) Uani 1.000000 .
H028 H -0.0016(9) 0.5227(6) 0.8690(6) 0.067(4) Uiso 1.000000 R
C029 C 0.5446(8) 0.9552(8) 0.9103(6) 0.067(3) Uani 1.000000 .
H029 H 0.4896(8) 0.9518(8) 0.8683(6) 0.081(4) Uiso 1.000000 R
C29 C 0.6491(6) 0.3258(5) 0.9656(5) 0.031(2) Uani 1.000000 .
C02A C 0.280(4) 0.764(2) 0.659(2) 0.50(5) Uani 1.000000 .
H02a H 0.34(3) 0.77(5) 0.63(4) 0.76(8) Uiso 1.000000 GR
H02b H 0.26(8) 0.705(6) 0.672(8) 0.76(8) Uiso 1.000000 GR
H02c H 0.23(6) 0.78(5) 0.62(3) 0.76(8) Uiso 1.000000 GR
C02B C 0.3873(11) 0.8936(8) 0.7562(7) 0.085(5) Uani 1.000000 .
H02d H 0.444(2) 0.886(3) 0.733(5) 0.127(7) Uiso 1.000000 GR
H02e H 0.369(3) 0.9459(11) 0.740(5) 0.127(7) Uiso 1.000000 GR
H02f H 0.405(5) 0.899(4) 0.8156(8) 0.127(7) Uiso 1.000000 GR
N02E N 0.3030(12) 0.8179(17) 0.7269(18) 0.239(14) Uani 1.000000 .
H02g H 0.2481(12) 0.8390(17) 0.7281(18) 0.287(16) Uiso 1.000000 R
H02h H 0.3051(12) 0.7830(17) 0.7679(18) 0.287(16) Uiso 1.000000 R
C30 C 0.6567(6) 0.2461(6) 0.9289(6) 0.041(2) Uani 1.000000 .
H30 H 0.6160(6) 0.2212(6) 0.8782(6) 0.049(3) Uiso 1.000000 R
C31 C 0.7230(6) 0.2050(6) 0.9668(6) 0.038(2) Uani 1.000000 .
H31 H 0.7276(6) 0.1512(6) 0.9422(6) 0.046(3) Uiso 1.000000 R
C32 C 0.7825(6) 0.2401(5) 1.0396(5) 0.031(2) Uani 1.000000 .
C33 C 0.7732(6) 0.3158(6) 1.0778(5) 0.038(2) Uani 1.000000 .
H33 H 0.8111(6) 0.3381(6) 1.1301(5) 0.046(3) Uiso 1.000000 R
C34 C 0.7070(7) 0.3602(6) 1.0387(6) 0.047(3) Uani 1.000000 .
H34 H 0.7029(7) 0.4140(6) 1.0635(6) 0.056(3) Uiso 1.000000 R
C35 C 0.8620(6) 0.2000(5) 1.0774(5) 0.0282(19) Uani 1.000000 .
C36 C 0.6414(6) 0.4596(6) 0.9112(6) 0.041(2) Uani 1.000000 .
C37 C 0.7257(7) 0.4698(6) 0.8811(7) 0.055(3) Uani 1.000000 .
H37 H 0.7501(7) 0.4211(6) 0.8682(7) 0.066(4) Uiso 1.000000 R
C38 C 0.7765(8) 0.5511(6) 0.8690(7) 0.053(3) Uani 1.000000 .
H38 H 0.8321(8) 0.5565(6) 0.8434(7) 0.064(3) Uiso 1.000000 R
C39 C 0.7488(6) 0.6228(6) 0.8927(5) 0.031(2) Uani 1.000000 .
C40 C 0.6625(7) 0.6121(6) 0.9239(6) 0.043(2) Uani 1.000000 .
H40 H 0.6395(7) 0.6611(6) 0.9386(6) 0.052(3) Uiso 1.000000 R
C41 C 0.6093(7) 0.5304(6) 0.9338(6) 0.045(2) Uani 1.000000 .
H41 H 0.5511(7) 0.5239(6) 0.9562(6) 0.054(3) Uiso 1.000000 R
C42 C 0.8080(6) 0.7105(5) 0.8860(5) 0.0281(19) Uani 1.000000 .
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
O8 Co1 O1 92.4(2) . . ?
O9 Co1 O1 85.6(2) . . ?
O9 Co1 O8 83.7(2) . . ?
O10 Co1 O1 177.8(2) . . ?
O10 Co1 O8 86.08(19) . . ?
O10 Co1 O9 92.61(19) . . ?
O11 Co1 O1 92.8(2) . . ?
O11 Co1 O8 99.3(2) . . ?
O11 Co1 O9 176.7(2) . . ?
O11 Co1 O10 89.0(2) . . ?
N19 Co1 O1 92.1(2) . . ?
N19 Co1 O8 168.2(2) . . ?
N19 Co1 O9 85.8(2) . . ?
N19 Co1 O10 89.0(2) . . ?
N19 Co1 O11 91.4(2) . . ?
C1 O1 Co1 127.3(5) . . ?
O2 C1 O1 127.3(7) . . ?
C2 C1 O1 117.7(7) . . ?
C2 C1 O2 114.9(7) . . ?
O4 Co2 O3 61.9(2) 2_566 2_566 ?
N00J Co2 O3 88.9(2) . 2_566 ?
N00J Co2 O4 91.4(2) . 2_566 ?
N00L Co2 O3 86.8(2) . 2_566 ?
N00L Co2 O4 92.1(2) . 2_566 ?
N00L Co2 N00J 172.4(3) . . ?
C00U Co2 O3 146.5(2) . 2_566 ?
C00U Co2 O4 151.4(2) . 2_566 ?
C00U Co2 N00J 87.5(2) . . ?
C00U Co2 N00L 92.7(2) . . ?
O14 Co2 O3 176.5(2) . 2_566 ?
O14 Co2 O4 120.9(2) . 2_566 ?
O14 Co2 N00J 88.9(2) . . ?
O14 Co2 N00L 95.0(2) . . ?
O14 Co2 C00U 30.6(2) . . ?
O13 Co2 O3 115.5(2) . 2_566 ?
O13 Co2 O4 176.7(2) . 2_566 ?
O13 Co2 N00J 86.5(2) . . ?
O13 Co2 N00L 89.7(2) . . ?
O13 Co2 C00U 31.1(2) . . ?
O13 Co2 O14 61.7(2) . . ?
C21 Co2 O3 31.0(2) 2_566 2_566 ?
C21 Co2 O4 30.9(2) 2_566 2_566 ?
C21 Co2 N00J 91.1(2) 2_566 . ?
C21 Co2 N00L 88.4(2) 2_566 . ?
C21 Co2 C00U 177.2(3) 2_566 . ?
C21 Co2 O14 151.8(2) 2_566 . ?
C21 Co2 O13 146.5(2) 2_566 . ?
Co03 O2 C1 136.2(5) . . ?
C3 C2 C1 121.0(7) . . ?
C7 C2 C1 120.0(7) . . ?
C7 C2 C3 118.8(8) . . ?
O6 Co03 O2 92.6(2) 2_776 . ?
O7 Co03 O2 86.9(2) . . ?
O7 Co03 O6 89.3(3) . 2_776 ?
O8 Co03 O2 92.6(2) . . ?
O8 Co03 O6 91.2(2) . 2_776 ?
O8 Co03 O7 179.3(2) . . ?
O15 Co03 O2 175.8(2) 2_767 . ?
O15 Co03 O6 88.0(2) 2_767 2_776 ?
O15 Co03 O7 89.0(2) 2_767 . ?
O15 Co03 O8 91.46(19) 2_767 . ?
O12 Co03 O2 91.3(2) . . ?
O12 Co03 O6 176.1(2) . 2_776 ?
O12 Co03 O7 90.8(3) . . ?
O12 Co03 O8 88.7(2) . . ?
O12 Co03 O15 88.1(2) . 2_767 ?
C21 O3 Co2 90.1(4) . 2_566 ?
H3 C3 C2 118.5(5) . . ?
C4 C3 C2 123.0(8) . . ?
C4 C3 H3 118.5(5) . . ?
C21 O4 Co2 89.4(4) . 2_566 ?
H4 C4 C3 120.9(5) . . ?
C5 C4 C3 118.2(7) . . ?
C5 C4 H4 120.9(5) . . ?
C6 C5 C4 119.6(7) . . ?
N17 C5 C4 118.0(7) . . ?
N17 C5 C6 122.2(8) . . ?
C14 O6 Co03 124.4(5) . 2_776 ?
H6 C6 C5 119.8(5) . . ?
C7 C6 C5 120.5(8) . . ?
C7 C6 H6 119.8(5) . . ?
C6 C7 C2 119.7(8) . . ?
H7 C7 C2 120.2(5) . . ?
H7 C7 C6 120.2(5) . . ?
Co03 O8 Co1 113.2(2) . . ?
C13 C8 C9 120.4(8) . . ?
N17 C8 C9 119.7(8) . . ?
N17 C8 C13 119.8(7) . . ?
H9 C9 C8 120.2(5) . . ?
C10 C9 C8 119.5(8) . . ?
C10 C9 H9 120.2(5) . . ?
C01K N00J Co2 124.8(6) . . ?
C027 N00J Co2 118.3(6) . . ?
C027 N00J C01K 116.7(7) . . ?
C023 N00L Co2 123.5(5) . . ?
C026 N00L Co2 121.3(5) . . ?
C026 N00L C023 114.8(7) . . ?
C01Z C00S C01W 116.3(7) . . ?
C028 C00T C01J 115.4(8) . . ?
C00X C00U Co2 178.2(6) . . ?
O14 C00U Co2 60.5(4) . . ?
O14 C00U C00X 121.2(7) . . ?
O13 C00U Co2 59.4(4) . . ?
O13 C00U C00X 118.9(7) . . ?
O13 C00U O14 119.9(6) . . ?
C010 C00W H00W 119.7(5) . . ?
C01H C00W H00W 119.7(5) . . ?
C01H C00W C010 120.6(8) . . ?
C011 C00X C00U 121.8(7) . . ?
C016 C00X C00U 118.7(7) . . ?
C016 C00X C011 119.4(7) . . ?
H010 C010 C00W 118.7(5) . . ?
N19 C010 C00W 122.5(8) . . ?
N19 C010 H010 118.7(4) . . ?
H10 C10 C9 119.7(5) . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 H10 119.7(5) . . ?
H011 C011 C00X 119.1(5) . . ?
C018 C011 C00X 121.8(8) . . ?
C018 C011 H011 119.1(5) . . ?
C42 O11 Co1 130.6(5) . . ?
C14 C11 C10 119.9(7) . . ?
C12 C11 C10 118.9(8) . . ?
C12 C11 C14 121.2(7) . . ?
H016 C016 C00X 120.3(5) . . ?
C024 C016 C00X 119.3(8) . . ?
C024 C016 H016 120.3(5) . . ?
C15 C16 H16 120.3(5) . . ?
C17 C16 H16 120.3(5) . . ?
C17 C16 C15 119.4(8) . . ?
N17 C15 C16 120.1(7) . . ?
C20 C15 C16 119.4(7) . . ?
C20 C15 N17 120.5(8) . . ?
C35 O15 Co03 128.7(5) . 2_767 ?
O6 C14 O5 125.5(8) . . ?
C11 C14 O5 115.7(8) . . ?
C11 C14 O6 118.8(7) . . ?
C00U O14 Co2 88.9(4) . . ?
H13 C13 C8 120.6(5) . . ?
C12 C13 C8 118.8(8) . . ?
C12 C13 H13 120.6(5) . . ?
C00U O13 Co2 89.6(4) . . ?
C13 C12 C11 121.6(8) . . ?
H12 C12 C11 119.2(5) . . ?
H12 C12 C13 119.2(5) . . ?
C42 O12 Co03 130.5(5) . . ?
H17 C17 C16 120.0(5) . . ?
C18 C17 C16 120.1(8) . . ?
C18 C17 H17 120.0(4) . . ?
C8 N17 C5 113.5(6) . . ?
C15 N17 C5 122.5(7) . . ?
C15 N17 C8 123.9(7) . . ?
H018 C018 C011 120.4(5) . . ?
C01Q C018 C011 119.2(8) . . ?
C01Q C018 H018 120.4(5) . . ?
C19 C18 C17 119.1(7) . . ?
C21 C18 C17 120.0(7) . . ?
C21 C18 C19 120.8(7) . . ?
C29 N18 C01Q 122.3(7) . . ?
C36 N18 C01Q 122.4(7) . . ?
C36 N18 C29 115.4(7) . . ?
H19 C19 C18 119.1(5) . . ?
C20 C19 C18 121.8(8) . . ?
C20 C19 H19 119.1(5) . . ?
C010 N19 Co1 123.9(5) . . ?
C021 N19 Co1 118.7(6) . . ?
C021 N19 C010 117.0(7) . . ?
C01H C01H C00W 121.9(9) 2_677 . ?
C029 C01H C00W 115.8(8) . . ?
H01J C01J C00T 119.9(5) . . ?
C01K C01J C00T 120.3(8) . . ?
C01K C01J H01J 119.9(5) . . ?
C01J C01K N00J 123.3(8) . . ?
H01K C01K N00J 118.4(5) . . ?
H01K C01K C01J 118.4(5) . . ?
N18 C01Q C018 121.0(8) . . ?
C024 C01Q C018 119.7(7) . . ?
C024 C01Q N18 119.3(8) . . ?
H01W C01W C00S 120.6(5) . . ?
C026 C01W C00S 118.9(8) . . ?
C026 C01W H01W 120.6(5) . . ?
H01Z C01Z C00S 119.4(5) . . ?
C023 C01Z C00S 121.3(8) . . ?
C023 C01Z H01Z 119.4(5) . . ?
C19 C20 C15 120.2(8) . . ?
H20 C20 C15 119.9(5) . . ?
H20 C20 C19 119.9(5) . . ?
H021 C021 N19 118.0(5) . . ?
C029 C021 N19 124.0(9) . . ?
C029 C021 H021 118.0(6) . . ?
O3 C21 Co2 58.8(4) . 2_566 ?
O4 C21 Co2 59.7(4) . 2_566 ?
O4 C21 O3 118.4(7) . . ?
C18 C21 Co2 175.9(5) . 2_566 ?
C18 C21 O3 119.0(7) . . ?
C18 C21 O4 122.6(7) . . ?
C01Z C023 N00L 123.2(8) . . ?
H023 C023 N00L 118.4(5) . . ?
H023 C023 C01Z 118.4(5) . . ?
C01Q C024 C016 120.5(8) . . ?
H024 C024 C016 119.8(5) . . ?
H024 C024 C01Q 119.8(5) . . ?
C01W C026 N00L 125.6(8) . . ?
H026 C026 N00L 117.2(5) . . ?
H026 C026 C01W 117.2(5) . . ?
H027 C027 N00J 118.3(5) . . ?
C028 C027 N00J 123.4(9) . . ?
C028 C027 H027 118.3(6) . . ?
C027 C028 C00T 120.9(9) . . ?
H028 C028 C00T 119.6(5) . . ?
H028 C028 C027 119.6(6) . . ?
C021 C029 C01H 120.1(9) . . ?
H029 C029 C01H 120.0(5) . . ?
H029 C029 C021 120.0(6) . . ?
C30 C29 N18 120.7(8) . . ?
C34 C29 N18 119.5(8) . . ?
C34 C29 C30 119.5(8) . . ?
H02b C02A H02a 109.5 . . ?
H02c C02A H02a 109.5 . . ?
H02c C02A H02b 109.5 . . ?
N02E C02A H02a 109.5 . . ?
N02E C02A H02b 109.5 . . ?
N02E C02A H02c 109.5 . . ?
H02e C02B H02d 109.5 . . ?
H02f C02B H02d 109.5 . . ?
H02f C02B H02e 109.5 . . ?
N02E C02B H02d 109.5 . . ?
N02E C02B H02e 109.5 . . ?
N02E C02B H02f 109.5 . . ?
C02B N02E C02A 131(4) . . ?
H02g N02E C02A 104(2) . . ?
H02g N02E C02B 104.5(10) . . ?
H02h N02E C02A 104(2) . . ?
H02h N02E C02B 104.5(9) . . ?
H02h N02E H02g 105.6 . . ?
H30 C30 C29 120.2(5) . . ?
C31 C30 C29 119.6(8) . . ?
C31 C30 H30 120.2(6) . . ?
H31 C31 C30 119.5(6) . . ?
C32 C31 C30 121.0(8) . . ?
C32 C31 H31 119.5(5) . . ?
C33 C32 C31 120.1(8) . . ?
C35 C32 C31 121.3(7) . . ?
C35 C32 C33 118.6(7) . . ?
H33 C33 C32 120.2(5) . . ?
C34 C33 C32 119.6(8) . . ?
C34 C33 H33 120.2(5) . . ?
C33 C34 C29 120.1(8) . . ?
H34 C34 C29 120.0(5) . . ?
H34 C34 C33 120.0(5) . . ?
O15 C35 O16 123.8(7) . . ?
C32 C35 O16 118.2(7) . . ?
C32 C35 O15 117.8(7) . . ?
C37 C36 N18 119.3(8) . . ?
C41 C36 N18 120.9(9) . . ?
C41 C36 C37 119.7(8) . . ?
H37 C37 C36 119.8(6) . . ?
C38 C37 C36 120.3(9) . . ?
C38 C37 H37 119.8(6) . . ?
H38 C38 C37 119.2(6) . . ?
C39 C38 C37 121.6(9) . . ?
C39 C38 H38 119.2(6) . . ?
C40 C39 C38 117.6(8) . . ?
C42 C39 C38 121.6(8) . . ?
C42 C39 C40 120.7(8) . . ?
H40 C40 C39 119.5(5) . . ?
C41 C40 C39 120.9(8) . . ?
C41 C40 H40 119.5(5) . . ?
C40 C41 C36 119.5(9) . . ?
H41 C41 C36 120.2(5) . . ?
H41 C41 C40 120.2(5) . . ?
O12 C42 O11 127.4(7) . . ?
C39 C42 O11 118.6(7) . . ?
C39 C42 O12 114.0(7) . . ?
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 2.076(5) . ?
Co1 O8 2.084(5) . ?
Co1 O9 2.179(5) . ?
Co1 O10 2.154(5) . ?
Co1 O11 2.035(5) . ?
Co1 N19 2.182(6) . ?
O1 C1 1.254(9) . ?
C1 O2 1.270(9) . ?
C1 C2 1.515(11) . ?
Co2 O3 2.122(5) 2_566 ?
Co2 O4 2.140(5) 2_566 ?
Co2 N00J 2.095(6) . ?
Co2 N00L 2.091(6) . ?
Co2 C00U 2.473(7) . ?
Co2 O14 2.153(5) . ?
Co2 O13 2.127(5) . ?
Co2 C21 2.479(7) 2_566 ?
O2 Co03 2.041(5) . ?
C2 C3 1.367(11) . ?
C2 C7 1.392(12) . ?
Co03 O6 2.085(6) 2_776 ?
Co03 O7 2.129(6) . ?
Co03 O8 2.156(5) . ?
Co03 O15 2.085(5) 2_767 ?
Co03 O12 2.042(6) . ?
O3 C21 1.277(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(11) . ?
O4 C21 1.275(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(12) . ?
O5 C14 1.265(10) . ?
C5 C6 1.383(12) . ?
C5 N17 1.428(10) . ?
O6 C14 1.253(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(12) . ?
C8 C13 1.374(12) . ?
C8 N17 1.430(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(12) . ?
N00J C01K 1.313(11) . ?
N00J C027 1.343(12) . ?
N00L C023 1.344(10) . ?
N00L C026 1.324(11) . ?
C00S C00S 1.465(15) 2_556 ?
C00S C01W 1.373(11) . ?
C00S C01Z 1.373(12) . ?
C00T C00T 1.468(16) 2_567 ?
C00T C01J 1.401(12) . ?
C00T C028 1.373(12) . ?
C00U C00X 1.487(10) . ?
C00U O14 1.258(9) . ?
C00U O13 1.276(9) . ?
C00W H00W 0.9500 . ?
C00W C010 1.384(11) . ?
C00W C01H 1.391(12) . ?
C00X C011 1.364(11) . ?
C00X C016 1.372(11) . ?
C010 H010 0.9500 . ?
C010 N19 1.341(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(11) . ?
C011 H011 0.9500 . ?
C011 C018 1.391(11) . ?
O11 C42 1.261(10) . ?
C11 C14 1.498(11) . ?
C11 C12 1.376(12) . ?
C016 H016 0.9500 . ?
C016 C024 1.411(12) . ?
O16 C35 1.275(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.404(11) . ?
C16 C17 1.405(10) . ?
C15 N17 1.391(10) . ?
C15 C20 1.381(12) . ?
O15 C35 1.254(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.394(12) . ?
C12 H12 0.9500 . ?
O12 C42 1.289(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(11) . ?
C018 H018 0.9500 . ?
C018 C01Q 1.374(12) . ?
C18 C19 1.369(11) . ?
C18 C21 1.486(10) . ?
N18 C01Q 1.407(10) . ?
N18 C29 1.416(10) . ?
N18 C36 1.440(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(11) . ?
N19 C021 1.314(10) . ?
C01H C01H 1.486(16) 2_677 ?
C01H C029 1.380(13) . ?
C01J H01J 0.9500 . ?
C01J C01K 1.381(11) . ?
C01K H01K 0.9500 . ?
C01Q C024 1.375(12) . ?
C01W H01W 0.9500 . ?
C01W C026 1.379(12) . ?
C01Z H01Z 0.9500 . ?
C01Z C023 1.367(11) . ?
C20 H20 0.9500 . ?
C021 H021 0.9500 . ?
C021 C029 1.386(13) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C028 1.365(12) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C29 C30 1.413(12) . ?
C29 C34 1.361(12) . ?
C02A H02a 0.9800 . ?
C02A H02b 0.9800 . ?
C02A H02c 0.9800 . ?
C02A N02E 1.32(4) . ?
C02B H02d 0.9800 . ?
C02B H02e 0.9800 . ?
C02B H02f 0.9800 . ?
C02B N02E 1.49(2) . ?
N02E H02g 0.9200 . ?
N02E H02h 0.9200 . ?
C30 H30 0.9500 . ?
C30 C31 1.370(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(11) . ?
C32 C33 1.376(12) . ?
C32 C35 1.499(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.410(12) . ?
C34 H34 0.9500 . ?
C36 C37 1.356(13) . ?
C36 C41 1.367(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.352(12) . ?
C39 C40 1.391(12) . ?
C39 C42 1.490(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(12) . ?
C41 H41 0.9500 . ?
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 0.660 0.500 0.500 1149.0 150.7 ?
