#------------------------------------------------------------------------------
#$Date: 2024-10-06 08:20:27 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133638.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_7133638
loop_
_publ_author_name
'Wang, Yi-Chao'
'Chen, Mo-Han'
'Fan, Zi-Wen'
'Wang, Yue'
'Huang, Cai-Xiang'
'Wang, Hui-Fang'
'Lang, Jian-Ping'
'Niu, Zheng'
_publ_section_title
;
 Enhanced water stability of MOFs via multiple hydrogen bonds and
 their application in water harvesting.
;
_journal_issue                   77
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10692
_journal_page_last               10695
_journal_paper_doi               10.1039/d4cc03654a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C27 H14 Cu3 N6 O13'
_chemical_formula_sum            'C27 H14 Cu3 N6 O13'
_chemical_formula_weight         821.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-06-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-06-26 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.5844(17)
_cell_length_b                   26.5844(17)
_cell_length_c                   38.103(4)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.40
_cell_volume                     26929(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0676
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            58491
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.423
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.810
_exptl_crystal_description       block
_exptl_crystal_F_000             6544
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.627
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         12020
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²+18.6971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9617
_reflns_number_total             12020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03654a2.cif
_cod_data_source_block           test
_cod_depositor_comments
'Adding full bibliography for 7133637--7133639.cif.'
_cod_original_cell_volume        26928(4)
_cod_database_code               7133638
_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_max   0.953
_shelx_estimated_absorpt_t_min   0.892
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) = Uanis(Cu1)
3. Others
 Fixed Sof: O2(0.25) H2A(0.25) H2B(0.25) O1(0.75) H1A(0.75) H1B(0.75)
4.a Riding coordinates:
 O2(H2A,H2B)
4.b Rotating group:
 O1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 N00J(H00J), C00K(H00K), C00N(H00N), C00T(H00T), N00V(H00V), C010(H010),
 C012(H012), C013(H013), N015(H015), C016(H016), C018(H018)
;
_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'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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
Cu1 Cu 0.60902(2) 1.06883(2) 0.500000 0.02481(12) Uani 1 2 d S T P . .
Cu4 Cu 0.29865(2) 0.94592(2) 0.500000 0.02470(12) Uani 1 2 d S T P . .
Cu2 Cu 0.82242(2) 0.87880(2) 0.35095(2) 0.02564(10) Uani 1 1 d . . . . .
Cu3 Cu 0.15935(2) 0.76758(2) 0.30427(2) 0.02712(10) Uani 1 1 d . . . . .
O005 O 0.71171(7) 0.86071(7) 0.33411(5) 0.0336(5) Uani 1 1 d . . . . .
O006 O 0.76132(7) 0.89875(7) 0.37384(5) 0.0336(5) Uani 1 1 d . . . . .
O007 O 0.37680(7) 0.88315(7) 0.46320(5) 0.0324(5) Uani 1 1 d . . . . .
O008 O 0.43947(7) 0.67914(7) 0.17655(5) 0.0330(5) Uani 1 1 d . . . . .
O009 O 0.40724(7) 0.73152(7) 0.21706(5) 0.0334(5) Uani 1 1 d . . . . .
O00A O 0.62016(7) 0.64478(7) 0.17515(5) 0.0337(5) Uani 1 1 d . . . . .
O00B O 0.29348(7) 0.89593(8) 0.46393(5) 0.0332(5) Uani 1 1 d . . . . .
O00C O 0.18549(7) 0.82023(8) 0.37450(5) 0.0354(5) Uani 1 1 d . . . . .
O00D O 0.60332(7) 1.01691(7) 0.46465(5) 0.0335(5) Uani 1 1 d . . . . .
O00E O 0.22092(7) 0.77466(8) 0.33134(5) 0.0356(5) Uani 1 1 d . . . . .
O00F O 0.66863(7) 0.67517(8) 0.21837(5) 0.0362(5) Uani 1 1 d . . . . .
O00G O 0.68700(7) 1.00506(8) 0.46424(5) 0.0360(5) Uani 1 1 d . . . . .
N00H N 0.46960(10) 0.83260(12) 0.37101(7) 0.0529(8) Uani 1 1 d . . . . .
N00I N 0.47842(10) 0.77809(12) 0.32164(8) 0.0552(9) Uani 1 1 d . . . . .
N00J N 0.53646(10) 0.87860(12) 0.38927(8) 0.0599(9) Uani 1 1 d . . . . .
H00J H 0.513765 0.890766 0.403789 0.072 Uiso 1 1 calc R U . . .
C00K C 0.67965(11) 0.93887(11) 0.40853(7) 0.0331(7) Uani 1 1 d . . . . .
H00K H 0.712055 0.951536 0.414227 0.040 Uiso 1 1 calc R U . . .
C00L C 0.33278(11) 0.87656(11) 0.45135(7) 0.0307(6) Uani 1 1 d . . . . .
N00M N 0.54898(10) 0.82496(13) 0.34217(8) 0.0603(9) Uani 1 1 d . . . . .
C00N C 0.27862(11) 0.83530(11) 0.40619(7) 0.0321(7) Uani 1 1 d . . . . .
H00N H 0.249797 0.847376 0.418278 0.039 Uiso 1 1 calc R U . . .
C00O C 0.63761(11) 0.95575(11) 0.42622(7) 0.0332(7) Uani 1 1 d . . . . .
C00P C 0.64321(11) 0.99562(11) 0.45395(7) 0.0316(7) Uani 1 1 d . . . . .
C00Q C 0.67386(11) 0.90297(11) 0.38221(8) 0.0333(7) Uani 1 1 d . . . . .
C00R C 0.71893(11) 0.88625(11) 0.36170(8) 0.0318(7) Uani 1 1 d . . . . .
C00S C 0.44243(11) 0.70634(11) 0.20372(7) 0.0307(6) Uani 1 1 d . . . . .
C00T C 0.53407(11) 0.68553(11) 0.20568(7) 0.0328(7) Uani 1 1 d . . . . .
H00T H 0.529697 0.666015 0.185016 0.039 Uiso 1 1 calc R U . . .
C00U C 0.22252(11) 0.80019(11) 0.35938(7) 0.0304(6) Uani 1 1 d . . . . .
N00V N 0.40381(10) 0.78357(12) 0.34995(8) 0.0580(9) Uani 1 1 d . . . . .
H00V H 0.396519 0.757984 0.336208 0.070 Uiso 1 1 calc R U . . .
C00W C 0.58127(11) 0.69027(11) 0.22059(7) 0.0330(7) Uani 1 1 d . . . . .
C00X C 0.32663(11) 0.84477(11) 0.41917(7) 0.0327(7) Uani 1 1 d . . . . .
C00Y C 0.62696(11) 0.66808(11) 0.20336(7) 0.0307(6) Uani 1 1 d . . . . .
C00Z C 0.49331(11) 0.70924(11) 0.22089(7) 0.0323(7) Uani 1 1 d . . . . .
C010 C 0.62704(11) 0.88303(12) 0.37468(8) 0.0400(8) Uani 1 1 d . . . . .
H010 H 0.623482 0.858885 0.356469 0.048 Uiso 1 1 calc R U . . .
C011 C 0.27341(11) 0.80811(12) 0.37547(7) 0.0339(7) Uani 1 1 d . . . . .
C012 C 0.58720(12) 0.71845(13) 0.25093(8) 0.0443(8) Uani 1 1 d . . . . .
H012 H 0.619455 0.721291 0.261470 0.053 Uiso 1 1 calc R U . . .
C013 C 0.59057(12) 0.93600(12) 0.41907(8) 0.0420(8) Uani 1 1 d . . . . .
H013 H 0.561945 0.948080 0.431386 0.050 Uiso 1 1 calc R U . . .
C014 C 0.36909(12) 0.82763(13) 0.40155(8) 0.0412(8) Uani 1 1 d . . . . .
N015 N 0.55651(10) 0.77350(14) 0.29523(8) 0.0728(12) Uani 1 1 d . . . . .
H015 H 0.588341 0.781955 0.297578 0.087 Uiso 1 1 calc R U . . .
C016 C 0.49918(11) 0.73775(13) 0.25113(8) 0.0420(8) Uani 1 1 d . . . . .
H016 H 0.470995 0.753876 0.261541 0.050 Uiso 1 1 calc R U . . .
C017 C 0.58503(12) 0.89839(13) 0.39382(9) 0.0465(9) Uani 1 1 d . . . . .
C018 C 0.31547(11) 0.79102(13) 0.35801(8) 0.0411(8) Uani 1 1 d . . . . .
H018 H 0.311463 0.771774 0.337186 0.049 Uiso 1 1 calc R U . . .
C019 C 0.54627(12) 0.74247(14) 0.26591(9) 0.0495(9) Uani 1 1 d . . . . .
C01A C 0.45266(12) 0.79946(14) 0.34809(9) 0.0507(10) Uani 1 1 d . . . . .
C01B C 0.36335(12) 0.80130(14) 0.37016(8) 0.0446(8) Uani 1 1 d . . . . .
C01C C 0.51859(12) 0.84396(14) 0.36635(9) 0.0505(9) Uani 1 1 d . . . . .
C01D C 0.52576(13) 0.79241(16) 0.32026(10) 0.0569(11) Uani 1 1 d . . . . .
O2 O 0.5164(2) 1.0894(2) 0.51114(15) 0.02481(12) Uani 0.25 1 d . U P . .
H2A H 0.496285 1.089497 0.531746 0.037 Uiso 0.25 1 d R U P . .
H2B H 0.489585 1.090788 0.496866 0.037 Uiso 0.25 1 d R U P . .
O1 O 0.20274(13) 0.72405(14) 0.25967(9) 0.0667(10) Uani 0.75 1 d . U P . .
H1A H 0.216605 0.745555 0.243431 0.100 Uiso 0.75 1 d R U P . .
H1B H 0.181319 0.705197 0.246065 0.100 Uiso 0.75 1 d R U P . .
H014 H 0.4001(11) 0.8325(11) 0.4104(8) 0.034(8) 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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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
Cu4 Cu1 O2 169.86(13) 9_676 . ?
O007 Cu1 Cu4 84.93(6) 9_676 9_676 ?
O007 Cu1 Cu4 84.93(6) 2_675 9_676 ?
O007 Cu1 O007 92.99(12) 9_676 2_675 ?
O007 Cu1 O00D 88.93(8) 9_676 10_556 ?
O007 Cu1 O00D 88.93(8) 2_675 . ?
O007 Cu1 O00D 172.47(9) 2_675 10_556 ?
O007 Cu1 O00D 172.46(9) 9_676 . ?
O007 Cu1 O2 85.78(15) 9_676 . ?
O007 Cu1 O2 99.61(15) 2_675 . ?
O00D Cu1 Cu4 87.98(6) . 9_676 ?
O00D Cu1 Cu4 87.98(6) 10_556 9_676 ?
O00D Cu1 O00D 88.25(12) . 10_556 ?
O00D Cu1 O2 101.10(15) . . ?
O00D Cu1 O2 87.79(15) 10_556 . ?
O00B Cu4 Cu1 87.79(6) . 9_676 ?
O00B Cu4 Cu1 87.79(6) 10_556 9_676 ?
O00B Cu4 O00B 91.62(12) . 10_556 ?
O00B Cu4 O00G 172.67(9) . 9_676 ?
O00B Cu4 O00G 88.63(9) . 2_675 ?
O00B Cu4 O00G 88.63(9) 10_556 9_676 ?
O00B Cu4 O00G 172.67(9) 10_556 2_675 ?
O00G Cu4 Cu1 84.90(6) 9_676 9_676 ?
O00G Cu4 Cu1 84.90(6) 2_675 9_676 ?
O00G Cu4 O00G 90.19(13) 9_676 2_675 ?
O006 Cu2 Cu3 86.68(6) . 4_565 ?
O006 Cu2 O008 89.86(9) . 16_655 ?
O006 Cu2 O00A 174.52(8) . 13_665 ?
O006 Cu2 O00C 90.45(9) . 4_565 ?
O008 Cu2 Cu3 86.59(6) 16_655 4_565 ?
O008 Cu2 O00A 90.51(9) 16_655 13_665 ?
O008 Cu2 O00C 173.92(8) 16_655 4_565 ?
O00A Cu2 Cu3 87.89(6) 13_665 4_565 ?
O00A Cu2 O00C 88.61(9) 13_665 4_565 ?
O00C Cu2 Cu3 87.37(6) 4_565 4_565 ?
O005 Cu3 Cu2 85.34(6) 3_655 3_655 ?
O005 Cu3 O009 90.22(9) 3_655 13_565 ?
O005 Cu3 O00F 169.29(8) 3_655 15_465 ?
O005 Cu3 O1 100.40(11) 3_655 . ?
O009 Cu3 Cu2 85.49(6) 13_565 3_655 ?
O009 Cu3 O00F 90.04(9) 13_565 15_465 ?
O009 Cu3 O1 98.62(11) 13_565 . ?
O00E Cu3 Cu2 84.73(6) . 3_655 ?
O00E Cu3 O005 89.70(9) . 3_655 ?
O00E Cu3 O009 170.19(8) . 13_565 ?
O00E Cu3 O00F 88.22(9) . 15_465 ?
O00E Cu3 O1 91.04(11) . . ?
O00F Cu3 Cu2 84.00(6) 15_465 3_655 ?
O00F Cu3 O1 90.14(11) 15_465 . ?
O1 Cu3 Cu2 172.87(9) . 3_655 ?
C00R O005 Cu3 121.11(19) . 4_565 ?
C00R O006 Cu2 121.09(18) . . ?
C00L O007 Cu1 122.01(18) . 9_676 ?
C00S O008 Cu2 120.67(19) . 15_465 ?
C00S O009 Cu3 120.93(18) . 13_565 ?
C00Y O00A Cu2 119.27(18) . 13_665 ?
C00L O00B Cu4 119.79(18) . . ?
C00U O00C Cu2 119.48(18) . 3_655 ?
C00P O00D Cu1 118.44(18) . . ?
C00U O00E Cu3 121.86(19) . . ?
C00Y O00F Cu3 122.10(18) . 16_655 ?
C00P O00G Cu4 122.77(19) . 9_676 ?
C01A N00H C01C 113.1(3) . . ?
C01D N00I C01A 113.3(3) . . ?
C017 N00J H00J 114.5 . . ?
C01C N00J H00J 114.5 . . ?
C01C N00J C017 131.0(3) . . ?
C00O C00K H00K 120.5 . . ?
C00O C00K C00Q 119.0(3) . . ?
C00Q C00K H00K 120.5 . . ?
O007 C00L C00X 118.1(3) . . ?
O00B C00L O007 125.0(3) . . ?
O00B C00L C00X 116.8(2) . . ?
C01C N00M C01D 113.3(3) . . ?
C00X C00N H00N 120.4 . . ?
C011 C00N H00N 120.4 . . ?
C011 C00N C00X 119.2(3) . . ?
C00K C00O C00P 119.5(3) . . ?
C00K C00O C013 120.8(3) . . ?
C013 C00O C00P 119.7(3) . . ?
O00D C00P C00O 117.2(3) . . ?
O00G C00P O00D 125.9(3) . . ?
O00G C00P C00O 116.9(3) . . ?
C00K C00Q C00R 119.4(3) . . ?
C010 C00Q C00K 120.8(3) . . ?
C010 C00Q C00R 119.9(3) . . ?
O005 C00R C00Q 118.1(3) . . ?
O006 C00R O005 125.5(3) . . ?
O006 C00R C00Q 116.4(2) . . ?
O008 C00S C00Z 116.2(3) . . ?
O009 C00S O008 126.1(3) . . ?
O009 C00S C00Z 117.8(2) . . ?
C00W C00T H00T 120.1 . . ?
C00Z C00T H00T 120.1 . . ?
C00Z C00T C00W 119.9(3) . . ?
O00C C00U O00E 125.9(3) . . ?
O00C C00U C011 117.3(2) . . ?
O00E C00U C011 116.8(3) . . ?
C01A N00V H00V 114.6 . . ?
C01A N00V C01B 130.7(3) . . ?
C01B N00V H00V 114.6 . . ?
C00T C00W C00Y 121.2(3) . . ?
C00T C00W C012 119.7(3) . . ?
C012 C00W C00Y 119.0(3) . . ?
C00N C00X C00L 119.5(3) . . ?
C014 C00X C00L 119.4(3) . . ?
C014 C00X C00N 120.9(3) . . ?
O00A C00Y O00F 126.1(3) . . ?
O00A C00Y C00W 116.9(3) . . ?
O00F C00Y C00W 117.0(2) . . ?
C00T C00Z C00S 120.0(3) . . ?
C00T C00Z C016 120.6(3) . . ?
C016 C00Z C00S 119.4(3) . . ?
C00Q C010 H010 120.0 . . ?
C00Q C010 C017 120.0(3) . . ?
C017 C010 H010 120.0 . . ?
C00N C011 C00U 120.6(3) . . ?
C018 C011 C00N 120.0(3) . . ?
C018 C011 C00U 119.2(3) . . ?
C00W C012 H012 119.9 . . ?
C019 C012 C00W 120.2(3) . . ?
C019 C012 H012 119.9 . . ?
C00O C013 H013 119.9 . . ?
C00O C013 C017 120.2(3) . . ?
C017 C013 H013 119.9 . . ?
C00X C014 C01B 119.3(3) . . ?
C00X C014 H014 121.0(19) . . ?
C01B C014 H014 119.6(19) . . ?
C019 N015 H015 114.5 . . ?
C01D N015 H015 114.5 . . ?
C01D N015 C019 131.0(3) . . ?
C00Z C016 H016 120.3 . . ?
C019 C016 C00Z 119.4(3) . . ?
C019 C016 H016 120.3 . . ?
C010 C017 N00J 124.2(3) . . ?
C010 C017 C013 119.1(3) . . ?
C013 C017 N00J 116.8(3) . . ?
C011 C018 H018 119.3 . . ?
C011 C018 C01B 121.4(3) . . ?
C01B C018 H018 119.3 . . ?
C012 C019 N015 116.3(3) . . ?
C016 C019 C012 120.2(3) . . ?
C016 C019 N015 123.4(3) . . ?
N00H C01A N00I 127.2(3) . . ?
N00H C01A N00V 119.7(3) . . ?
N00I C01A N00V 113.1(3) . . ?
C014 C01B N00V 123.7(3) . . ?
C018 C01B N00V 117.1(3) . . ?
C018 C01B C014 119.2(3) . . ?
N00H C01C N00J 113.9(3) . . ?
N00M C01C N00H 126.5(3) . . ?
N00M C01C N00J 119.6(3) . . ?
N00I C01D N00M 126.7(3) . . ?
N00I C01D N015 119.9(3) . . ?
N00M C01D N015 113.4(3) . . ?
Cu1 O2 H2A 132.8 . . ?
Cu1 O2 H2B 146.0(9) . 10_556 ?
Cu1 O2 H2B 132.3 . . ?
O2 O2 Cu1 80.45(13) 10_556 . ?
O2 O2 H2A 145.8 10_556 . ?
O2 O2 H2B 52.7 10_556 . ?
O2 O2 H2B 66.9(8) 10_556 10_556 ?
H2A O2 H2B 93.1 . . ?
H2A O2 H2B 79.0 . 10_556 ?
H2B O2 H2B 14.2 . 10_556 ?
Cu3 O1 H1A 112.1 . . ?
Cu3 O1 H1B 111.8 . . ?
H1A O1 H1B 102.0 . . ?
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
Cu1 Cu4 2.4855(6) 9_676 ?
Cu1 O007 1.9330(18) 2_675 ?
Cu1 O007 1.9330(18) 9_676 ?
Cu1 O00D 1.9347(19) . ?
Cu1 O00D 1.9348(19) 10_556 ?
Cu1 O2 2.558(7) . ?
Cu4 O00B 1.9168(19) 10_556 ?
Cu4 O00B 1.9167(19) . ?
Cu4 O00G 1.9236(19) 9_676 ?
Cu4 O00G 1.9236(19) 2_675 ?
Cu2 Cu3 2.5134(5) 4_565 ?
Cu2 O006 1.9185(19) . ?
Cu2 O008 1.9237(19) 16_655 ?
Cu2 O00A 1.9266(19) 13_665 ?
Cu2 O00C 1.931(2) 4_565 ?
Cu3 O005 1.9450(19) 3_655 ?
Cu3 O009 1.9482(19) 13_565 ?
Cu3 O00E 1.9437(19) . ?
Cu3 O00F 1.9488(19) 15_465 ?
Cu3 O1 2.357(3) . ?
O005 C00R 1.266(3) . ?
O006 C00R 1.263(3) . ?
O007 C00L 1.266(3) . ?
O008 C00S 1.265(3) . ?
O009 C00S 1.258(3) . ?
O00A C00Y 1.254(3) . ?
O00B C00L 1.260(3) . ?
O00C C00U 1.259(3) . ?
O00D C00P 1.269(3) . ?
O00E C00U 1.266(3) . ?
O00F C00Y 1.261(3) . ?
O00G C00P 1.254(3) . ?
N00H C01A 1.319(4) . ?
N00H C01C 1.349(4) . ?
N00I C01A 1.345(4) . ?
N00I C01D 1.316(4) . ?
N00J H00J 0.8800 . ?
N00J C017 1.405(4) . ?
N00J C01C 1.355(4) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.380(4) . ?
C00K C00Q 1.393(4) . ?
C00L C00X 1.498(4) . ?
N00M C01C 1.325(4) . ?
N00M C01D 1.352(4) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.392(4) . ?
C00N C011 1.383(4) . ?
C00O C00P 1.504(4) . ?
C00O C013 1.383(4) . ?
C00Q C00R 1.498(4) . ?
C00Q C010 1.383(4) . ?
C00S C00Z 1.504(4) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.383(4) . ?
C00T C00Z 1.381(4) . ?
C00U C011 1.500(4) . ?
N00V H00V 0.8800 . ?
N00V C01A 1.368(4) . ?
N00V C01B 1.404(4) . ?
C00W C00Y 1.502(4) . ?
C00W C012 1.386(4) . ?
C00X C014 1.390(4) . ?
C00Z C016 1.388(4) . ?
C010 H010 0.9500 . ?
C010 C017 1.395(4) . ?
C011 C018 1.378(4) . ?
C012 H012 0.9500 . ?
C012 C019 1.385(4) . ?
C013 H013 0.9500 . ?
C013 C017 1.395(4) . ?
C014 C01B 1.394(4) . ?
C014 H014 0.90(3) . ?
N015 H015 0.8800 . ?
N015 C019 1.415(4) . ?
N015 C01D 1.353(4) . ?
C016 H016 0.9500 . ?
C016 C019 1.378(4) . ?
C018 H018 0.9500 . ?
C018 C01B 1.382(4) . ?
O2 O2 0.849(11) 10_556 ?
O2 H2A 0.9497 . ?
O2 H2B 0.776(4) 10_556 ?
O2 H2B 0.8968 . ?
O1 H1A 0.9195 . ?
O1 H1B 0.9188 . ?
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
Cu1 O007 C00L O00B -7.3(4) 9_676 . . . ?
Cu1 O007 C00L C00X 170.49(19) 9_676 . . . ?
Cu1 O00D C00P O00G 0.1(4) . . . . ?
Cu1 O00D C00P C00O -179.46(19) . . . . ?
Cu4 O00B C00L O007 8.3(4) . . . . ?
Cu4 O00B C00L C00X -169.54(19) . . . . ?
Cu4 O00G C00P O00D 1.5(4) 9_676 . . . ?
Cu4 O00G C00P C00O -179.02(19) 9_676 . . . ?
Cu2 O006 C00R O005 -0.7(4) . . . . ?
Cu2 O006 C00R C00Q 178.67(19) . . . . ?
Cu2 O008 C00S O009 5.3(4) 15_465 . . . ?
Cu2 O008 C00S C00Z -173.33(18) 15_465 . . . ?
Cu2 O00A C00Y O00F -5.3(4) 13_665 . . . ?
Cu2 O00A C00Y C00W 173.72(19) 13_665 . . . ?
Cu2 O00C C00U O00E -10.0(4) 3_655 . . . ?
Cu2 O00C C00U C011 168.49(19) 3_655 . . . ?
Cu3 O005 C00R O006 -4.2(4) 4_565 . . . ?
Cu3 O005 C00R C00Q 176.38(19) 4_565 . . . ?
Cu3 O009 C00S O008 -1.1(4) 13_565 . . . ?
Cu3 O009 C00S C00Z 177.54(19) 13_565 . . . ?
Cu3 O00E C00U O00C 5.9(4) . . . . ?
Cu3 O00E C00U C011 -172.65(19) . . . . ?
Cu3 O00F C00Y O00A 9.9(4) 16_655 . . . ?
Cu3 O00F C00Y C00W -169.12(19) 16_655 . . . ?
O007 C00L C00X C00N 177.7(3) . . . . ?
O007 C00L C00X C014 -6.0(4) . . . . ?
O008 C00S C00Z C00T 3.9(4) . . . . ?
O008 C00S C00Z C016 -179.0(3) . . . . ?
O009 C00S C00Z C00T -174.9(3) . . . . ?
O009 C00S C00Z C016 2.2(4) . . . . ?
O00B C00L C00X C00N -4.3(4) . . . . ?
O00B C00L C00X C014 172.0(3) . . . . ?
O00C C00U C011 C00N 1.7(4) . . . . ?
O00C C00U C011 C018 -173.8(3) . . . . ?
O00E C00U C011 C00N -179.7(3) . . . . ?
O00E C00U C011 C018 4.9(4) . . . . ?
C00K C00O C00P O00D 166.7(3) . . . . ?
C00K C00O C00P O00G -12.9(4) . . . . ?
C00K C00O C013 C017 0.3(5) . . . . ?
C00K C00Q C00R O005 -167.7(3) . . . . ?
C00K C00Q C00R O006 12.9(4) . . . . ?
C00K C00Q C010 C017 -0.8(5) . . . . ?
C00L C00X C014 C01B -175.2(3) . . . . ?
C00N C00X C014 C01B 1.0(5) . . . . ?
C00N C011 C018 C01B -1.3(5) . . . . ?
C00O C00K C00Q C00R 177.1(3) . . . . ?
C00O C00K C00Q C010 -2.4(5) . . . . ?
C00O C013 C017 N00J 177.0(3) . . . . ?
C00O C013 C017 C010 -3.4(5) . . . . ?
C00P C00O C013 C017 -178.9(3) . . . . ?
C00Q C00K C00O C00P -178.2(3) . . . . ?
C00Q C00K C00O C013 2.6(5) . . . . ?
C00Q C010 C017 N00J -176.8(4) . . . . ?
C00Q C010 C017 C013 3.7(5) . . . . ?
C00R C00Q C010 C017 179.7(3) . . . . ?
C00S C00Z C016 C019 -176.8(3) . . . . ?
C00T C00W C00Y O00A -0.7(4) . . . . ?
C00T C00W C00Y O00F 178.4(3) . . . . ?
C00T C00W C012 C019 -1.1(5) . . . . ?
C00T C00Z C016 C019 0.3(5) . . . . ?
C00U C011 C018 C01B 174.2(3) . . . . ?
C00W C00T C00Z C00S 176.9(3) . . . . ?
C00W C00T C00Z C016 -0.2(5) . . . . ?
C00W C012 C019 N015 -175.3(3) . . . . ?
C00W C012 C019 C016 1.2(6) . . . . ?
C00X C00N C011 C00U -175.8(3) . . . . ?
C00X C00N C011 C018 -0.4(5) . . . . ?
C00X C014 C01B N00V 178.3(3) . . . . ?
C00X C014 C01B C018 -2.7(5) . . . . ?
C00Y C00W C012 C019 175.2(3) . . . . ?
C00Z C00T C00W C00Y -175.6(3) . . . . ?
C00Z C00T C00W C012 0.6(5) . . . . ?
C00Z C016 C019 C012 -0.8(6) . . . . ?
C00Z C016 C019 N015 175.5(4) . . . . ?
C010 C00Q C00R O005 11.8(4) . . . . ?
C010 C00Q C00R O006 -167.6(3) . . . . ?
C011 C00N C00X C00L 176.7(3) . . . . ?
C011 C00N C00X C014 0.5(5) . . . . ?
C011 C018 C01B N00V -178.1(3) . . . . ?
C011 C018 C01B C014 2.8(6) . . . . ?
C012 C00W C00Y O00A -176.9(3) . . . . ?
C012 C00W C00Y O00F 2.2(4) . . . . ?
C013 C00O C00P O00D -14.1(4) . . . . ?
C013 C00O C00P O00G 166.3(3) . . . . ?
C017 N00J C01C N00H 177.0(4) . . . . ?
C017 N00J C01C N00M -3.3(7) . . . . ?
C019 N015 C01D N00I 7.2(8) . . . . ?
C019 N015 C01D N00M -173.6(4) . . . . ?
C01A N00H C01C N00J 178.9(4) . . . . ?
C01A N00H C01C N00M -0.8(6) . . . . ?
C01A N00I C01D N00M 0.1(7) . . . . ?
C01A N00I C01D N015 179.2(4) . . . . ?
C01A N00V C01B C014 -23.9(7) . . . . ?
C01A N00V C01B C018 157.1(4) . . . . ?
C01B N00V C01A N00H 9.6(7) . . . . ?
C01B N00V C01A N00I -170.3(4) . . . . ?
C01C N00H C01A N00I -1.3(6) . . . . ?
C01C N00H C01A N00V 178.8(4) . . . . ?
C01C N00J C017 C010 -2.7(7) . . . . ?
C01C N00J C017 C013 176.9(4) . . . . ?
C01C N00M C01D N00I -1.8(7) . . . . ?
C01C N00M C01D N015 179.1(4) . . . . ?
C01D N00I C01A N00H 1.6(6) . . . . ?
C01D N00I C01A N00V -178.5(4) . . . . ?
C01D N00M C01C N00H 2.1(6) . . . . ?
C01D N00M C01C N00J -177.5(4) . . . . ?
C01D N015 C019 C012 -162.8(5) . . . . ?
C01D N015 C019 C016 20.9(7) . . . . ?
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 -0.772 -0.282 -0.415 17930.4 3938.9 ?
