#------------------------------------------------------------------------------
#$Date: 2023-04-26 01:56:02 +0300 (Wed, 26 Apr 2023) $
#$Revision: 282835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712865.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_7712865
loop_
_publ_author_name
'Feng, Zhen-Jie'
'Li, Jun-Jun'
'Sun, Jing'
'Wu, Xue-Song'
'Li, Ying'
'Wu, Di'
'Li, Shi-Hao'
'Wang, Xinlong'
'Su, Zhong-Min'
_publ_section_title
;
 Enhanced proton conductivity by guest molecules exchange in an
 acylamide-functionalized metal-organic framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01028G
_journal_year                    2023
_chemical_formula_moiety         'C64 H50 N12 Ni3 O24 S2, 2(C4 H9 N O), 32[H2O]'
_chemical_formula_sum            'C72 H132 N14 Ni3 O58 S2'
_chemical_formula_weight         2362.16
_chemical_name_systematic        CUST-736
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-11 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                104.388(7)
_cell_angle_beta                 96.648(8)
_cell_angle_gamma                106.752(9)
_cell_formula_units_Z            1
_cell_length_a                   11.273(2)
_cell_length_b                   16.660(3)
_cell_length_c                   16.747(3)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.529
_cell_measurement_theta_min      2.329
_cell_volume                     2857.1(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65915
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.551
_diffrn_reflns_theta_min         2.600
_diffrn_source_current           0.9
_diffrn_source_power             0.0405
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            'greenish green'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         10197
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0525
_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)+(0.0642P)²+0.1731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6862
_reflns_number_total             10197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01028g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2857.2(9)
_cod_database_code               7712865
_shelx_shelxl_version_number     2016/4
_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_max   0.885
_shelx_estimated_absorpt_t_min   0.825
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H00K-N00K
 0.741 with sigma of 0.001
 N8-C11
 1.421 with sigma of 0.001
 Ni02-H20A \\sim Ni02-H20B
 with sigma of 0.02
3.a Free rotating group:
 O20(H20A,H20B)
3.b Rotating group:
 O1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00R(H00R), C00S(H00S), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C014(H014), C015(H015), C018(H018), C019(H019),
 C01B(H01B), C01C(H01C), C01D(H01D), C01I(H01I), C1(H1), C5(H5)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
Ni01 Ni 0.000000 1.000000 0.500000 0.01900(16) Uani 1 2 d S . P . .
Ni02 Ni 0.61307(4) 0.73785(3) 0.49159(2) 0.01737(13) Uani 1 1 d D . . . .
S003 S 0.09429(8) 0.86071(6) 0.37647(5) 0.0242(2) Uani 1 1 d . . . . .
O004 O -0.2007(2) 0.74156(15) 0.49488(13) 0.0208(5) Uani 1 1 d . . . . .
O005 O 0.4311(2) 0.73465(16) 0.49400(14) 0.0266(6) Uani 1 1 d . . . . .
O006 O -0.1136(2) 0.87771(15) 0.49275(14) 0.0224(5) Uani 1 1 d . . . . .
O20 O 0.6775(2) 0.86982(15) 0.56169(16) 0.0292(6) Uani 1 1 d G . . . .
H20A H 0.751758 0.902273 0.558857 0.044 Uiso 1 1 d DG U . . .
H20B H 0.630274 0.902847 0.560742 0.044 Uiso 1 1 d DG U . . .
O008 O 0.1084(2) 0.95211(16) 0.42098(14) 0.0262(6) Uani 1 1 d . . . . .
O00A O -0.0288(2) 0.81260(18) 0.32379(14) 0.0367(7) Uani 1 1 d . . . . .
O00B O 0.2007(2) 0.85913(17) 0.33501(15) 0.0348(7) Uani 1 1 d . . . . .
N00C N 0.8801(3) 0.00106(19) 0.39530(16) 0.0232(7) Uani 1 1 d . . . . .
N1 N 0.5597(3) 0.60549(19) 0.42593(17) 0.0259(7) Uani 1 1 d . . . . .
C00G C -0.1071(3) 0.8048(2) 0.49656(19) 0.0208(8) Uani 1 1 d . . . . .
N00H N 0.4357(4) 0.1901(2) -0.13913(19) 0.0401(9) Uani 1 1 d . . . . .
O00I O 0.5803(3) 0.1206(2) -0.13848(17) 0.0692(11) Uani 1 1 d . . . . .
N00K N 0.6752(3) 0.0845(3) 0.2266(2) 0.0419(9) Uani 1 1 d D . . . .
C00L C 0.2216(3) 0.7912(2) 0.4731(2) 0.0223(8) Uani 1 1 d . . . . .
H00L H 0.282106 0.802995 0.438797 0.027 Uiso 1 1 calc R U . . .
C00M C 0.0436(3) 0.7503(2) 0.5674(2) 0.0241(8) Uani 1 1 d . . . . .
H00M H -0.019310 0.732751 0.598555 0.029 Uiso 1 1 calc R U . . .
C00N C 0.3732(3) 0.7425(2) 0.5545(2) 0.0209(8) Uani 1 1 d . . . . .
C00O C 0.0184(3) 0.7888(2) 0.5060(2) 0.0201(8) Uani 1 1 d . . . . .
C00P C 0.2477(3) 0.7559(2) 0.5366(2) 0.0197(8) Uani 1 1 d . . . . .
N00Q N 0.5437(4) 0.3682(2) 0.2593(2) 0.0406(9) Uani 1 1 d . . . . .
C00R C 0.7615(3) 0.0010(2) 0.3978(2) 0.0298(9) Uani 1 1 d . . . . .
H00R H 0.724806 -0.016248 0.441769 0.036 Uiso 1 1 calc R U . . .
C00S C 0.1586(3) 0.7368(2) 0.5847(2) 0.0254(8) Uani 1 1 d . . . . .
H00S H 0.175784 0.714323 0.629943 0.030 Uiso 1 1 calc R U . . .
C00T C 0.1121(3) 0.8099(2) 0.45729(19) 0.0190(7) Uani 1 1 d . . . . .
C00V C 0.4268(3) 0.2002(2) -0.2195(2) 0.0277(9) Uani 1 1 d . . . . .
C00X C 0.6897(3) 0.0241(2) 0.3417(2) 0.0304(9) Uani 1 1 d . . . . .
H00X H 0.605896 0.022300 0.346371 0.036 Uiso 1 1 calc R U . . .
C00Y C 0.5074(4) 0.1842(3) -0.2741(2) 0.0362(10) Uani 1 1 d . . . . .
H00Y H 0.572833 0.162017 -0.259099 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.9266(4) 0.0236(3) 0.3312(2) 0.0328(9) Uani 1 1 d . . . . .
H00Z H 1.009548 0.022811 0.326744 0.039 Uiso 1 1 calc R U . . .
C010 C 0.5763(4) 0.2064(3) 0.1660(2) 0.0361(10) Uani 1 1 d . . . . .
H010 H 0.593395 0.217887 0.225386 0.043 Uiso 1 1 calc R U . . .
O011 O 0.7598(4) 0.0644(3) 0.11147(18) 0.0963(16) Uani 1 1 d . . . . .
C012 C 0.7428(4) 0.0503(2) 0.2774(2) 0.0304(9) Uani 1 1 d . . . . .
C013 C 0.6141(4) 0.1428(3) 0.1154(2) 0.0371(10) Uani 1 1 d . . . . .
C014 C 0.6289(4) 0.5570(3) 0.4449(2) 0.0389(10) Uani 1 1 d . . . . .
H014 H 0.685904 0.578930 0.497783 0.047 Uiso 1 1 calc R U . . .
C015 C 0.8623(4) 0.0478(3) 0.2709(2) 0.0378(10) Uani 1 1 d . . . . .
H015 H 0.899648 0.062410 0.226104 0.045 Uiso 1 1 calc R U . . .
C016 C 0.5270(4) 0.1731(3) -0.0075(2) 0.0347(10) Uani 1 1 d . . . . .
C017 C 0.5396(4) 0.4448(3) 0.3147(2) 0.0320(9) Uani 1 1 d . . . . .
C018 C 0.5915(4) 0.1273(3) 0.0287(2) 0.0367(10) Uani 1 1 d . . . . .
H018 H 0.620170 0.085288 -0.005939 0.044 Uiso 1 1 calc R U . . .
C019 C 0.3322(4) 0.2304(3) -0.2478(2) 0.0364(10) Uani 1 1 d . . . . .
H019 H 0.273287 0.240903 -0.213738 0.044 Uiso 1 1 calc R U . . .
O01A O 0.3865(4) 0.3434(3) 0.1514(2) 0.0928(15) Uani 1 1 d . . . . .
C01B C 0.4878(4) 0.2348(3) 0.0432(2) 0.0404(11) Uani 1 1 d . . . . .
H01B H 0.442325 0.265552 0.018494 0.048 Uiso 1 1 calc R U . . .
C01C C 0.4763(4) 0.5701(3) 0.3539(2) 0.0421(11) Uani 1 1 d . . . . .
H01C H 0.422914 0.601838 0.340607 0.051 Uiso 1 1 calc R U . . .
C01D C 0.6220(4) 0.4774(2) 0.3922(2) 0.0388(10) Uani 1 1 d . . . . .
H01D H 0.672800 0.445245 0.408621 0.047 Uiso 1 1 calc R U . . .
C01E C 0.6894(5) 0.0930(3) 0.1504(2) 0.0469(12) Uani 1 1 d . . . . .
C01F C 0.5142(4) 0.2528(3) 0.1307(2) 0.0350(10) Uani 1 1 d . . . . .
C01G C 0.5165(4) 0.1583(3) -0.1014(2) 0.0403(11) Uani 1 1 d . . . . .
C01I C 0.4612(4) 0.4907(3) 0.2969(2) 0.0444(11) Uani 1 1 d . . . . .
H01I H 0.398375 0.468208 0.246579 0.053 Uiso 1 1 calc R U . . .
C01J C 0.4751(4) 0.3248(3) 0.1810(2) 0.0439(11) Uani 1 1 d . . . . .
O2 O 0.2435(5) 0.2484(4) -0.0665(2) 0.1144(19) Uani 1 1 d . . . . .
C4 C 0.0939(15) 0.2134(7) -0.0836(5) 0.165(6) Uani 1 1 d . . . . .
C6 C 0.0452(8) 0.1249(5) -0.1387(4) 0.140(3) Uani 1 1 d . . . . .
H6A H 0.115687 0.103333 -0.149898 0.209 Uiso 1 1 calc R U . . .
H6B H -0.003056 0.123676 -0.191786 0.209 Uiso 1 1 calc R U . . .
H6C H -0.010099 0.087313 -0.111934 0.209 Uiso 1 1 calc R U . . .
N8 N 0.0820(14) 0.2648(5) -0.0484(5) 0.239(7) Uani 1 1 d D . . . .
C11 C 0.1401(9) 0.3499(5) 0.0099(5) 0.157(4) Uani 1 1 d D . . . .
H11A H 0.231952 0.362930 0.022119 0.235 Uiso 1 1 calc R U . . .
H11B H 0.108113 0.351821 0.062116 0.235 Uiso 1 1 calc R U . . .
H11C H 0.120238 0.393472 -0.014219 0.235 Uiso 1 1 calc R U . . .
C9 C -0.0839(8) 0.2273(8) -0.0678(9) 0.240(7) Uani 1 1 d . . . . .
H9A H -0.116860 0.186439 -0.124758 0.360 Uiso 1 1 calc R U . . .
H9B H -0.114660 0.277261 -0.062705 0.360 Uiso 1 1 calc R U . . .
H9C H -0.112716 0.197088 -0.026737 0.360 Uiso 1 1 calc R U . . .
C1 C 0.4903(3) 0.2010(3) -0.3500(2) 0.0301(9) Uani 1 1 d . . . . .
H1 H 0.547407 0.190888 -0.385731 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3240(3) 0.2449(3) -0.3242(2) 0.0332(10) Uani 1 1 d . . . . .
H5 H 0.259434 0.266892 -0.341140 0.040 Uiso 1 1 calc R U . . .
O1 O 0.6299(2) 0.70863(16) 0.60637(14) 0.0290(6) Uani 1 1 d . . . . .
H1A H 0.565041 0.712869 0.628635 0.044 Uiso 1 1 d R U . . .
H1B H 0.694542 0.748975 0.642062 0.044 Uiso 1 1 d R U . . .
N2 N 0.4011(3) 0.23024(19) -0.37762(16) 0.0222(7) Uani 1 1 d . . . . .
O3 O 0.4134(2) 0.7407(2) 0.62655(15) 0.0501(9) Uani 1 1 d . . . . .
H00Q H 0.610(4) 0.361(3) 0.272(3) 0.063(17) Uiso 1 1 d . . . . .
H00K H 0.6232(17) 0.0971(18) 0.2437(17) 0.007(9) Uiso 1 1 d D . . . .
H00H H 0.381(4) 0.199(3) -0.115(3) 0.062(16) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O006 Ni01 O006 180.00(11) . 2_576 ?
O006 Ni01 O008 93.10(9) 2_576 2_576 ?
O006 Ni01 O008 86.90(9) 2_576 . ?
O006 Ni01 O008 86.90(9) . 2_576 ?
O006 Ni01 O008 93.10(9) . . ?
O006 Ni01 N00C 89.38(10) . 2_666 ?
O006 Ni01 N00C 89.38(10) 2_576 1_465 ?
O006 Ni01 N00C 90.62(10) 2_576 2_666 ?
O006 Ni01 N00C 90.62(10) . 1_465 ?
O008 Ni01 O008 180.00(8) 2_576 . ?
O008 Ni01 N00C 89.51(10) 2_576 2_666 ?
O008 Ni01 N00C 90.49(10) . 2_666 ?
O008 Ni01 N00C 90.49(10) 2_576 1_465 ?
O008 Ni01 N00C 89.51(10) . 1_465 ?
N00C Ni01 N00C 180.0 2_666 1_465 ?
O004 Ni02 O20 89.42(9) 1_655 . ?
O004 Ni02 N1 87.29(10) 1_655 . ?
O004 Ni02 O1 86.40(9) 1_655 . ?
O004 Ni02 N2 93.13(9) 1_655 2_665 ?
O005 Ni02 O004 177.42(9) . 1_655 ?
O005 Ni02 O20 89.72(10) . . ?
O005 Ni02 N1 93.48(11) . . ?
O005 Ni02 O1 91.13(9) . . ?
O005 Ni02 N2 89.33(9) . 2_665 ?
O20 Ni02 O1 87.25(10) . . ?
O20 Ni02 N2 91.67(10) . 2_665 ?
N1 Ni02 O20 176.14(11) . . ?
N1 Ni02 O1 90.52(10) . . ?
N1 Ni02 N2 90.53(11) . 2_665 ?
O1 Ni02 N2 178.82(11) . 2_665 ?
O008 S003 C00T 105.31(14) . . ?
O00A S003 O008 113.20(15) . . ?
O00A S003 O00B 115.34(15) . . ?
O00A S003 C00T 107.31(16) . . ?
O00B S003 O008 109.47(15) . . ?
O00B S003 C00T 105.40(15) . . ?
C00G O004 Ni02 128.0(2) . 1_455 ?
C00N O005 Ni02 130.9(2) . . ?
C00G O006 Ni01 140.7(2) . . ?
Ni02 O20 H20A 118.2 . . ?
Ni02 O20 H20B 121.6 . . ?
H20A O20 H20B 104.5 . . ?
S003 O008 Ni01 129.47(14) . . ?
C00R N00C Ni01 121.6(2) . 1_645 ?
C00Z N00C Ni01 120.8(2) . 1_645 ?
C00Z N00C C00R 115.6(3) . . ?
C014 N1 Ni02 120.1(2) . . ?
C01C N1 Ni02 122.2(3) . . ?
C01C N1 C014 116.1(3) . . ?
O004 C00G O006 123.7(3) . . ?
O004 C00G C00O 115.1(3) . . ?
O006 C00G C00O 121.1(3) . . ?
C00V N00H H00H 116(3) . . ?
C01G N00H C00V 127.5(3) . . ?
C01G N00H H00H 116(3) . . ?
C012 N00K H00K 115(2) . . ?
C01E N00K C012 128.2(4) . . ?
C01E N00K H00K 117(2) . . ?
C00P C00L H00L 118.6 . . ?
C00T C00L H00L 118.6 . . ?
C00T C00L C00P 122.8(3) . . ?
C00O C00M H00M 119.2 . . ?
C00O C00M C00S 121.6(3) . . ?
C00S C00M H00M 119.2 . . ?
O005 C00N C00P 116.2(3) . . ?
O3 C00N O005 124.9(3) . . ?
O3 C00N C00P 118.9(3) . . ?
C00M C00O C00G 116.7(3) . . ?
C00M C00O C00T 117.7(3) . . ?
C00T C00O C00G 125.6(3) . . ?
C00L C00P C00N 120.2(3) . . ?
C00S C00P C00L 118.5(3) . . ?
C00S C00P C00N 121.3(3) . . ?
C017 N00Q H00Q 110(3) . . ?
C01J N00Q C017 128.5(4) . . ?
C01J N00Q H00Q 118(3) . . ?
N00C C00R H00R 117.7 . . ?
N00C C00R C00X 124.7(3) . . ?
C00X C00R H00R 117.7 . . ?
C00M C00S H00S 119.8 . . ?
C00P C00S C00M 120.4(3) . . ?
C00P C00S H00S 119.8 . . ?
C00L C00T S003 118.0(3) . . ?
C00L C00T C00O 118.9(3) . . ?
C00O C00T S003 123.0(2) . . ?
N00H C00V C00Y 125.3(3) . . ?
C019 C00V N00H 118.1(3) . . ?
C019 C00V C00Y 116.5(3) . . ?
C00R C00X H00X 120.9 . . ?
C00R C00X C012 118.2(3) . . ?
C012 C00X H00X 120.9 . . ?
C00V C00Y H00Y 120.7 . . ?
C1 C00Y C00V 118.6(3) . . ?
C1 C00Y H00Y 120.7 . . ?
N00C C00Z H00Z 117.7 . . ?
N00C C00Z C015 124.5(3) . . ?
C015 C00Z H00Z 117.7 . . ?
C013 C010 H010 119.9 . . ?
C01F C010 H010 119.9 . . ?
C01F C010 C013 120.3(3) . . ?
C00X C012 N00K 117.9(3) . . ?
C015 C012 N00K 123.2(3) . . ?
C015 C012 C00X 118.7(3) . . ?
C010 C013 C018 119.8(3) . . ?
C010 C013 C01E 123.0(3) . . ?
C018 C013 C01E 117.0(3) . . ?
N1 C014 H014 118.1 . . ?
N1 C014 C01D 123.7(4) . . ?
C01D C014 H014 118.1 . . ?
C00Z C015 H015 120.9 . . ?
C012 C015 C00Z 118.2(3) . . ?
C012 C015 H015 120.9 . . ?
C018 C016 C01G 116.6(3) . . ?
C01B C016 C018 119.6(3) . . ?
C01B C016 C01G 123.4(3) . . ?
C01D C017 N00Q 117.4(3) . . ?
C01I C017 N00Q 124.4(3) . . ?
C01I C017 C01D 118.2(3) . . ?
C013 C018 H018 120.0 . . ?
C016 C018 C013 120.0(3) . . ?
C016 C018 H018 120.0 . . ?
C00V C019 H019 120.0 . . ?
C5 C019 C00V 119.9(3) . . ?
C5 C019 H019 120.0 . . ?
C016 C01B H01B 119.7 . . ?
C016 C01B C01F 120.6(3) . . ?
C01F C01B H01B 119.7 . . ?
N1 C01C H01C 117.6 . . ?
N1 C01C C01I 124.9(4) . . ?
C01I C01C H01C 117.6 . . ?
C014 C01D C017 118.7(4) . . ?
C014 C01D H01D 120.6 . . ?
C017 C01D H01D 120.6 . . ?
N00K C01E C013 116.2(4) . . ?
O011 C01E N00K 122.9(4) . . ?
O011 C01E C013 120.9(3) . . ?
C010 C01F C01B 119.6(3) . . ?
C010 C01F C01J 123.5(3) . . ?
C01B C01F C01J 116.9(3) . . ?
N00H C01G C016 116.6(3) . . ?
O00I C01G N00H 123.4(3) . . ?
O00I C01G C016 119.9(3) . . ?
C017 C01I H01I 120.9 . . ?
C01C C01I C017 118.1(4) . . ?
C01C C01I H01I 120.9 . . ?
N00Q C01J C01F 116.7(4) . . ?
O01A C01J N00Q 122.4(4) . . ?
O01A C01J C01F 120.9(4) . . ?
C6 C4 O2 110.6(9) . . ?
N8 C4 O2 97.9(15) . . ?
N8 C4 C6 151.5(19) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 N8 C11 146.9(19) . . ?
C4 N8 C9 98.3(14) . . ?
C11 N8 C9 114.7(11) . . ?
N8 C11 H11A 109.5 . . ?
N8 C11 H11B 109.5 . . ?
N8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
N8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C00Y C1 H1 117.2 . . ?
N2 C1 C00Y 125.5(3) . . ?
N2 C1 H1 117.2 . . ?
C019 C5 H5 117.8 . . ?
N2 C5 C019 124.5(3) . . ?
N2 C5 H5 117.8 . . ?
Ni02 O1 H1A 109.3 . . ?
Ni02 O1 H1B 109.2 . . ?
H1A O1 H1B 104.5 . . ?
C1 N2 Ni02 123.6(2) . 2_665 ?
C1 N2 C5 114.9(3) . . ?
C5 N2 Ni02 121.3(2) . 2_665 ?
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
Ni01 O006 2.035(2) . ?
Ni01 O006 2.035(2) 2_576 ?
Ni01 O008 2.072(2) 2_576 ?
Ni01 O008 2.072(2) . ?
Ni01 N00C 2.093(3) 2_666 ?
Ni01 N00C 2.093(3) 1_465 ?
Ni02 O004 2.076(2) 1_655 ?
Ni02 O005 2.042(2) . ?
Ni02 O20 2.083(2) . ?
Ni02 N1 2.076(3) . ?
Ni02 O1 2.098(2) . ?
Ni02 N2 2.106(3) 2_665 ?
S003 O008 1.473(2) . ?
S003 O00A 1.439(3) . ?
S003 O00B 1.457(2) . ?
S003 C00T 1.786(3) . ?
O004 Ni02 2.076(2) 1_455 ?
O004 C00G 1.250(4) . ?
O005 C00N 1.268(4) . ?
O006 C00G 1.254(4) . ?
O20 H20A 0.8699 . ?
O20 H20B 0.8703 . ?
N00C Ni01 2.093(3) 1_645 ?
N00C C00R 1.343(4) . ?
N00C C00Z 1.336(4) . ?
N1 C014 1.340(4) . ?
N1 C01C 1.323(5) . ?
C00G C00O 1.512(4) . ?
N00H C00V 1.392(4) . ?
N00H C01G 1.350(5) . ?
N00H H00H 0.81(4) . ?
O00I C01G 1.211(4) . ?
N00K C012 1.404(4) . ?
N00K C01E 1.342(5) . ?
N00K H00K 0.7410(10) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.380(4) . ?
C00L C00T 1.371(4) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.383(4) . ?
C00M C00S 1.389(4) . ?
C00N C00P 1.503(4) . ?
C00N O3 1.249(4) . ?
C00O C00T 1.426(4) . ?
C00P C00S 1.373(4) . ?
N00Q C017 1.396(5) . ?
N00Q C01J 1.346(5) . ?
N00Q H00Q 0.80(4) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.367(5) . ?
C00S H00S 0.9500 . ?
C00V C00Y 1.395(5) . ?
C00V C019 1.387(5) . ?
C00X H00X 0.9500 . ?
C00X C012 1.392(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C1 1.373(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.383(5) . ?
C010 H010 0.9500 . ?
C010 C013 1.386(5) . ?
C010 C01F 1.372(5) . ?
O011 C01E 1.210(5) . ?
C012 C015 1.375(5) . ?
C013 C018 1.390(5) . ?
C013 C01E 1.511(5) . ?
C014 H014 0.9500 . ?
C014 C01D 1.374(5) . ?
C015 H015 0.9500 . ?
C016 C018 1.388(5) . ?
C016 C01B 1.373(5) . ?
C016 C01G 1.516(5) . ?
C017 C01D 1.387(5) . ?
C017 C01I 1.378(5) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C5 1.359(5) . ?
O01A C01J 1.216(5) . ?
C01B H01B 0.9500 . ?
C01B C01F 1.398(5) . ?
C01C H01C 0.9500 . ?
C01C C01I 1.377(5) . ?
C01D H01D 0.9500 . ?
C01F C01J 1.494(5) . ?
C01I H01I 0.9500 . ?
O2 C4 1.583(15) . ?
C4 C6 1.438(11) . ?
C4 N8 0.965(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N8 C11 1.4218(11) . ?
N8 C9 1.754(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1 H1 0.9500 . ?
C1 N2 1.322(4) . ?
C5 H5 0.9500 . ?
C5 N2 1.344(4) . ?
O1 H1A 0.8707 . ?
O1 H1B 0.8703 . ?
N2 Ni02 2.106(3) 2_665 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 O006 C00G O004 174.8(2) . . . . ?
Ni01 O006 C00G C00O -3.6(5) . . . . ?
Ni01 N00C C00R C00X 162.3(3) 1_645 . . . ?
Ni01 N00C C00Z C015 -162.6(3) 1_645 . . . ?
Ni02 O004 C00G O006 -3.3(5) 1_455 . . . ?
Ni02 O004 C00G C00O 175.17(19) 1_455 . . . ?
Ni02 O005 C00N C00P 167.4(2) . . . . ?
Ni02 O005 C00N O3 -11.8(5) . . . . ?
Ni02 N1 C014 C01D -162.0(3) . . . . ?
Ni02 N1 C01C C01I 162.0(3) . . . . ?
O004 C00G C00O C00M -46.7(4) . . . . ?
O004 C00G C00O C00T 133.4(3) . . . . ?
O005 C00N C00P C00L -24.2(5) . . . . ?
O005 C00N C00P C00S 158.4(3) . . . . ?
O006 C00G C00O C00M 131.8(3) . . . . ?
O006 C00G C00O C00T -48.1(5) . . . . ?
O008 S003 C00T C00L -107.4(3) . . . . ?
O008 S003 C00T C00O 72.3(3) . . . . ?
O00A S003 O008 Ni01 55.5(2) . . . . ?
O00A S003 C00T C00L 131.8(3) . . . . ?
O00A S003 C00T C00O -48.6(3) . . . . ?
O00B S003 O008 Ni01 -174.31(16) . . . . ?
O00B S003 C00T C00L 8.3(3) . . . . ?
O00B S003 C00T C00O -172.0(3) . . . . ?
N00C C00R C00X C012 -0.6(6) . . . . ?
N00C C00Z C015 C012 0.9(6) . . . . ?
N1 C014 C01D C017 0.3(6) . . . . ?
N1 C01C C01I C017 -1.2(7) . . . . ?
C00G C00O C00T S003 0.5(5) . . . . ?
C00G C00O C00T C00L -179.9(3) . . . . ?
N00H C00V C00Y C1 -177.0(4) . . . . ?
N00H C00V C019 C5 177.0(4) . . . . ?
N00K C012 C015 C00Z 171.6(4) . . . . ?
C00L C00P C00S C00M 2.1(5) . . . . ?
C00M C00O C00T S003 -179.4(3) . . . . ?
C00M C00O C00T C00L 0.3(5) . . . . ?
C00N C00P C00S C00M 179.5(3) . . . . ?
C00O C00M C00S C00P -4.6(6) . . . . ?
C00P C00L C00T S003 176.8(3) . . . . ?
C00P C00L C00T C00O -2.8(5) . . . . ?
N00Q C017 C01D C014 173.9(4) . . . . ?
N00Q C017 C01I C01C -173.4(4) . . . . ?
C00R N00C C00Z C015 1.5(6) . . . . ?
C00R C00X C012 N00K -172.0(4) . . . . ?
C00R C00X C012 C015 3.1(6) . . . . ?
C00S C00M C00O C00G -176.5(3) . . . . ?
C00S C00M C00O C00T 3.4(5) . . . . ?
C00T S003 O008 Ni01 -61.4(2) . . . . ?
C00T C00L C00P C00N -175.9(3) . . . . ?
C00T C00L C00P C00S 1.6(5) . . . . ?
C00V N00H C01G O00I -12.4(8) . . . . ?
C00V N00H C01G C016 166.6(4) . . . . ?
C00V C00Y C1 N2 -1.4(6) . . . . ?
C00V C019 C5 N2 1.5(7) . . . . ?
C00X C012 C015 C00Z -3.2(6) . . . . ?
C00Y C00V C019 C5 -1.7(6) . . . . ?
C00Y C1 N2 Ni02 176.1(3) . . . 2_665 ?
C00Y C1 N2 C5 1.0(6) . . . . ?
C00Z N00C C00R C00X -1.7(5) . . . . ?
C010 C013 C018 C016 -2.4(7) . . . . ?
C010 C013 C01E N00K 26.7(7) . . . . ?
C010 C013 C01E O011 -151.9(5) . . . . ?
C010 C01F C01J N00Q 26.7(6) . . . . ?
C010 C01F C01J O01A -154.3(5) . . . . ?
C012 N00K C01E O011 6.1(8) . . . . ?
C012 N00K C01E C013 -172.5(4) . . . . ?
C013 C010 C01F C01B 0.8(7) . . . . ?
C013 C010 C01F C01J -177.5(4) . . . . ?
C014 N1 C01C C01I -3.4(6) . . . . ?
C016 C01B C01F C010 -2.1(7) . . . . ?
C016 C01B C01F C01J 176.3(4) . . . . ?
C017 N00Q C01J O01A -8.8(8) . . . . ?
C017 N00Q C01J C01F 170.1(4) . . . . ?
C018 C013 C01E N00K -158.2(4) . . . . ?
C018 C013 C01E O011 23.1(7) . . . . ?
C018 C016 C01B C01F 1.1(7) . . . . ?
C018 C016 C01G N00H 168.6(4) . . . . ?
C018 C016 C01G O00I -12.4(7) . . . . ?
C019 C00V C00Y C1 1.6(6) . . . . ?
C019 C5 N2 Ni02 -176.3(3) . . . 2_665 ?
C019 C5 N2 C1 -1.1(6) . . . . ?
C01B C016 C018 C013 1.1(7) . . . . ?
C01B C016 C01G N00H -18.1(7) . . . . ?
C01B C016 C01G O00I 160.9(5) . . . . ?
C01B C01F C01J N00Q -151.7(4) . . . . ?
C01B C01F C01J O01A 27.3(7) . . . . ?
C01C N1 C014 C01D 3.9(6) . . . . ?
C01D C017 C01I C01C 5.4(6) . . . . ?
C01E N00K C012 C00X -161.6(4) . . . . ?
C01E N00K C012 C015 23.5(7) . . . . ?
C01E C013 C018 C016 -177.6(4) . . . . ?
C01F C010 C013 C018 1.4(7) . . . . ?
C01F C010 C013 C01E 176.3(4) . . . . ?
C01G N00H C00V C00Y -4.6(7) . . . . ?
C01G N00H C00V C019 176.8(4) . . . . ?
C01G C016 C018 C013 174.7(4) . . . . ?
C01G C016 C01B C01F -172.0(4) . . . . ?
C01I C017 C01D C014 -5.0(6) . . . . ?
C01J N00Q C017 C01D -179.2(4) . . . . ?
C01J N00Q C017 C01I -0.4(7) . . . . ?
O2 C4 N8 C11 -4(2) . . . . ?
O2 C4 N8 C9 179.3(6) . . . . ?
C6 C4 N8 C11 172.9(13) . . . . ?
C6 C4 N8 C9 -4(3) . . . . ?
O3 C00N C00P C00L 155.0(4) . . . . ?
O3 C00N C00P C00S -22.4(5) . . . . ?
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 -0.297 -0.873 -0.597 1239.3 322.7 '32 H2O'
