#------------------------------------------------------------------------------
#$Date: 2019-10-22 06:19:17 +0300 (Tue, 22 Oct 2019) $
#$Revision: 219451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234735.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_7234735
loop_
_publ_author_name
'Xiang, Rui-Qi'
'Niu, Yan-Fei'
'Han, Jie'
'Lau, Yat-Long'
'Wu, Hai-Hong'
'Zhao, Xiao-Li'
_publ_section_title
;
 A neutral Cu-based MOF for effective quercetin extraction and conversion
 from natural onion juice
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              33716
_journal_paper_doi               10.1039/C9RA04551A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C52 H41 Cu2 N O14'
_chemical_formula_sum            'C52 H41 Cu2 N O14'
_chemical_formula_weight         1030.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-17 deposited with the CCDC.    2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.696(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.915(4)
_cell_length_b                   16.124(2)
_cell_length_c                   34.303(4)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      46.50
_cell_measurement_theta_min      2.90
_cell_volume                     18197(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.2043
_diffrn_reflns_av_unetI/netI     0.2052
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            90913
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.320
_diffrn_reflns_theta_min         2.896
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1614 before and 0.0977 after correction. The Ratio of minimum to maximum transmission is 0.6673. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.753
_exptl_crystal_description       block
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         17258
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.0928
_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)+(0.1224P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4970
_reflns_number_total             17258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra04551a2.cif
_cod_data_source_block           mjl18259_pl
_cod_database_code               7234735
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, C50, C51, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C32, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
N1 \\sim C50 \\sim C51 \\sim C52: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C33 \\sim C32 \\sim C34: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C39) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C40) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4.a Rotating group:
 O13(H13A,H13B)
4.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C27(H27),
  C28(H28), C30(H30), C32(H32), C33(H33), C35(H35), C37(H37), C38(H38),
 C40(H40), C50(H50)
4.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
Cu1 Cu 0.38487(2) 0.20036(6) 0.07100(2) 0.0970(4) Uani 1 1 d . .
Cu2 Cu 0.41355(2) 0.35197(6) 0.07770(2) 0.1066(4) Uani 1 1 d . .
O1 O -0.07193(14) 0.3056(3) 0.53451(12) 0.1159(14) Uani 1 1 d . .
O2 O -0.04909(13) 0.1760(4) 0.53553(14) 0.1183(16) Uani 1 1 d . .
O3 O 0.34873(11) 0.7488(4) 0.53030(12) 0.1143(14) Uani 1 1 d . .
O4 O 0.37160(13) 0.6188(3) 0.53766(13) 0.1153(15) Uani 1 1 d . .
O5 O 0.37030(14) 0.3545(3) 0.11729(11) 0.1155(14) Uani 1 1 d . .
O6 O 0.34463(13) 0.2256(4) 0.11042(13) 0.1155(15) Uani 1 1 d . .
O7 O -0.04862(13) 0.8026(4) 0.11675(13) 0.1128(16) Uani 1 1 d . .
O8 O -0.07654(15) 0.6743(4) 0.11358(14) 0.1281(17) Uani 1 1 d . .
O9 O 0.09004(12) 0.4568(3) 0.36789(11) 0.1156(14) Uani 1 1 d . .
O10 O 0.19663(14) 0.4578(3) 0.37204(14) 0.1249(15) Uani 1 1 d . .
O11 O 0.19746(14) 0.4751(3) 0.27927(13) 0.1358(16) Uani 1 1 d . .
O12 O 0.09164(15) 0.4798(3) 0.27305(13) 0.1365(16) Uani 1 1 d . .
O13 O 0.43467(15) 0.4733(3) 0.08670(16) 0.1684(19) Uani 1 1 d . .
H13A H 0.418388 0.527840 0.094165 0.253 Uiso 1 1 d GR .
H13B H 0.464584 0.497424 0.084156 0.253 Uiso 1 1 d GR .
O14 O 0.36554(10) 0.0757(3) 0.05679(12) 0.1047(12) Uani 1 1 d . .
N1 N 0.3372(3) -0.0135(7) 0.0158(2) 0.225(2) Uani 1 1 d . U
C1 C 0.01187(18) 0.3761(5) 0.45323(16) 0.0877(17) Uani 1 1 d . .
C2 C 0.01840(17) 0.4557(5) 0.44537(17) 0.0996(19) Uani 1 1 d . .
H2 H 0.003952 0.495987 0.459697 0.119 Uiso 1 1 calc R .
C3 C 0.04491(17) 0.4837(5) 0.41764(18) 0.1047(19) Uani 1 1 d . .
H3 H 0.049274 0.541273 0.413606 0.126 Uiso 1 1 calc R .
C4 C 0.06539(17) 0.4228(5) 0.39538(17) 0.0903(18) Uani 1 1 d . .
C5 C 0.06152(17) 0.3416(6) 0.40242(18) 0.103(2) Uani 1 1 d . .
H5 H 0.075784 0.301491 0.387842 0.124 Uiso 1 1 calc R .
C6 C 0.03470(18) 0.3172(5) 0.43320(18) 0.0964(18) Uani 1 1 d . .
C7 C 0.0287(2) 0.2330(6) 0.4431(2) 0.130(2) Uani 1 1 d . .
H7 H 0.043154 0.190859 0.430063 0.156 Uiso 1 1 calc R .
C8 C 0.0013(2) 0.2115(4) 0.4722(2) 0.112(2) Uani 1 1 d . .
H8 H -0.002561 0.154555 0.478117 0.134 Uiso 1 1 calc R .
C9 C -0.02017(18) 0.2700(6) 0.49227(18) 0.0974(19) Uani 1 1 d . .
C10 C -0.01475(17) 0.3511(5) 0.48277(15) 0.0934(18) Uani 1 1 d . .
H10 H -0.029294 0.392331 0.496379 0.112 Uiso 1 1 calc R .
C11 C 0.25710(18) 0.6021(6) 0.4363(2) 0.109(2) Uani 1 1 d . .
C12 C 0.22671(19) 0.5702(6) 0.40806(18) 0.111(2) Uani 1 1 d . .
H12 H 0.207647 0.607664 0.396479 0.133 Uiso 1 1 calc R .
C13 C 0.2248(3) 0.4890(6) 0.3979(2) 0.119(2) Uani 1 1 d . .
C14 C 0.2533(3) 0.4330(5) 0.4128(3) 0.164(3) Uani 1 1 d . .
H14 H 0.253607 0.377240 0.403793 0.197 Uiso 1 1 calc R .
C15 C 0.2816(2) 0.4598(7) 0.4412(2) 0.145(3) Uani 1 1 d . .
H15 H 0.299113 0.420343 0.453521 0.174 Uiso 1 1 calc R .
C16 C 0.2848(2) 0.5425(6) 0.4518(2) 0.115(2) Uani 1 1 d . .
C17 C 0.31510(19) 0.5694(6) 0.48022(19) 0.114(2) Uani 1 1 d . .
H17 H 0.333761 0.530219 0.491077 0.137 Uiso 1 1 calc R .
C18 C 0.3174(2) 0.6481(6) 0.49146(19) 0.104(2) Uani 1 1 d . .
C19 C 0.2898(2) 0.7061(5) 0.4745(2) 0.104(2) Uani 1 1 d . .
H19 H 0.291793 0.762810 0.481878 0.125 Uiso 1 1 calc R .
C20 C 0.2608(2) 0.6833(6) 0.4484(2) 0.112(2) Uani 1 1 d . .
H20 H 0.242562 0.723805 0.437979 0.134 Uiso 1 1 calc R .
C21 C 0.2825(2) 0.4157(6) 0.1989(2) 0.120(2) Uani 1 1 d . .
C22 C 0.2787(3) 0.4958(7) 0.2138(2) 0.163(3) Uani 1 1 d . .
H22 H 0.296411 0.538607 0.205800 0.196 Uiso 1 1 calc R .
C23 C 0.2487(3) 0.5122(6) 0.2403(2) 0.155(3) Uani 1 1 d . .
H23 H 0.245454 0.567058 0.249887 0.186 Uiso 1 1 calc R .
C24 C 0.2229(3) 0.4488(8) 0.2532(2) 0.136(3) Uani 1 1 d . .
C25 C 0.2272(2) 0.3715(7) 0.2409(2) 0.140(3) Uani 1 1 d . .
H25 H 0.210377 0.328938 0.250671 0.168 Uiso 1 1 calc R .
C26 C 0.2580(2) 0.3512(7) 0.21203(19) 0.123(2) Uani 1 1 d . .
C27 C 0.2602(3) 0.2707(6) 0.1979(2) 0.144(3) Uani 1 1 d . .
H27 H 0.242856 0.227845 0.206535 0.173 Uiso 1 1 calc R .
C28 C 0.2904(3) 0.2563(6) 0.1694(2) 0.146(3) Uani 1 1 d . .
H28 H 0.292486 0.201861 0.159084 0.175 Uiso 1 1 calc R .
C29 C 0.3166(2) 0.3154(7) 0.1558(2) 0.115(2) Uani 1 1 d . .
C30 C 0.3126(2) 0.3955(6) 0.1693(2) 0.132(2) Uani 1 1 d . .
H30 H 0.329405 0.438081 0.159465 0.159 Uiso 1 1 calc R .
C31 C 0.01246(19) 0.5770(5) 0.19121(18) 0.112(2) Uani 1 1 d . .
C32 C 0.0163(3) 0.4938(6) 0.1968(2) 0.1579(19) Uani 1 1 d . U
H32 H -0.000240 0.456572 0.181845 0.189 Uiso 1 1 calc R .
C33 C 0.0434(3) 0.4637(5) 0.2236(2) 0.1582(19) Uani 1 1 d . U
H33 H 0.045235 0.405519 0.227796 0.190 Uiso 1 1 calc R .
C34 C 0.0693(3) 0.5178(7) 0.2457(3) 0.1579(19) Uani 1 1 d . U
C35 C 0.06637(19) 0.6010(6) 0.24074(18) 0.129(3) Uani 1 1 d . .
H35 H 0.083240 0.636414 0.256347 0.155 Uiso 1 1 calc R .
C36 C 0.0383(2) 0.6375(5) 0.21234(19) 0.115(2) Uani 1 1 d . .
C37 C 0.0337(2) 0.7177(5) 0.2059(2) 0.1256(13) Uani 1 1 d . U
H37 H 0.049396 0.755575 0.221304 0.151 Uiso 1 1 calc R .
C38 C 0.0068(2) 0.7493(5) 0.17749(19) 0.1249(12) Uani 1 1 d . U
H38 H 0.006617 0.806915 0.171703 0.150 Uiso 1 1 calc R .
C39 C -0.0202(2) 0.6948(5) 0.1573(2) 0.1237(12) Uani 1 1 d . U
C40 C -0.0165(2) 0.6157(5) 0.1627(2) 0.1236(13) Uani 1 1 d . U
H40 H -0.033425 0.579949 0.147412 0.148 Uiso 1 1 calc R .
C41 C -0.0496(2) 0.2473(7) 0.5236(2) 0.110(2) Uani 1 1 d . .
C42 C 0.3490(2) 0.6715(6) 0.5230(2) 0.096(2) Uani 1 1 d . .
C43 C 0.3460(2) 0.2935(7) 0.1253(2) 0.107(2) Uani 1 1 d . .
C44 C -0.0505(3) 0.7289(8) 0.1260(2) 0.121(3) Uani 1 1 d . .
C45 C 0.14274(18) 0.4667(4) 0.32370(17) 0.0956(18) Uani 1 1 d . .
C46 C 0.11565(18) 0.4078(4) 0.34563(16) 0.1028(19) Uani 1 1 d . .
H46A H 0.099462 0.373155 0.327102 0.123 Uiso 1 1 calc R .
H46B H 0.132279 0.370866 0.362746 0.123 Uiso 1 1 calc R .
C47 C 0.16998(19) 0.5144(5) 0.35215(17) 0.109(2) Uani 1 1 d . .
H47A H 0.186004 0.555983 0.337932 0.131 Uiso 1 1 calc R .
H47B H 0.153235 0.544067 0.371196 0.131 Uiso 1 1 calc R .
C48 C 0.1692(2) 0.4149(5) 0.29688(17) 0.119(2) Uani 1 1 d . .
H48A H 0.184468 0.372206 0.311977 0.142 Uiso 1 1 calc R .
H48B H 0.152274 0.387182 0.276423 0.142 Uiso 1 1 calc R .
C49 C 0.11830(19) 0.5273(4) 0.30022(18) 0.1054(19) Uani 1 1 d . .
H49A H 0.101780 0.562013 0.317508 0.126 Uiso 1 1 calc R .
H49B H 0.136428 0.564054 0.285499 0.126 Uiso 1 1 calc R .
C50 C 0.3468(4) 0.0580(8) 0.0284(3) 0.225(2) Uani 1 1 d . U
H50 H 0.337697 0.103282 0.012722 0.270 Uiso 1 1 calc R .
C51 C 0.3484(4) -0.0858(7) 0.0374(2) 0.225(3) Uani 1 1 d . U
H51A H 0.372846 -0.110241 0.026507 0.337 Uiso 1 1 calc GR .
H51B H 0.326127 -0.126181 0.035789 0.337 Uiso 1 1 calc GR .
H51C H 0.353867 -0.070871 0.064733 0.337 Uiso 1 1 calc GR .
C52 C 0.3034(4) -0.0207(7) -0.0174(2) 0.227(3) Uani 1 1 d . U
H52A H 0.276698 -0.025397 -0.005728 0.341 Uiso 1 1 calc GR .
H52B H 0.308480 -0.069980 -0.033254 0.341 Uiso 1 1 calc GR .
H52C H 0.304003 0.028843 -0.033947 0.341 Uiso 1 1 calc GR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 -2.9170 3.6935 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
O1 Cu1 Cu2 80.37(15) 8 .
O1 Cu1 O3 90.12(17) 8 6_565
O1 Cu1 O6 170.0(2) 8 .
O1 Cu1 O8 89.95(19) 8 3_545
O1 Cu1 O14 91.46(18) 8 .
O3 Cu1 Cu2 83.32(17) 6_565 .
O3 Cu1 O14 93.4(2) 6_565 .
O6 Cu1 Cu2 89.73(17) . .
O6 Cu1 O3 89.80(18) . 6_565
O6 Cu1 O14 98.49(19) . .
O8 Cu1 Cu2 84.86(18) 3_545 .
O8 Cu1 O3 168.0(2) 3_545 6_565
O8 Cu1 O6 88.07(19) 3_545 .
O8 Cu1 O14 98.6(2) 3_545 .
O14 Cu1 Cu2 171.16(10) . .
O2 Cu2 Cu1 87.33(17) 8 .
O2 Cu2 O5 166.7(2) 8 .
O2 Cu2 O13 96.3(2) 8 .
O4 Cu2 Cu1 85.38(16) 6_565 .
O4 Cu2 O2 89.03(18) 6_565 8
O4 Cu2 O5 88.29(17) 6_565 .
O4 Cu2 O13 95.8(2) 6_565 .
O5 Cu2 Cu1 79.47(16) . .
O5 Cu2 O13 96.9(2) . .
O7 Cu2 Cu1 84.38(18) 3_545 .
O7 Cu2 O2 90.64(19) 3_545 8
O7 Cu2 O4 169.8(2) 3_545 6_565
O7 Cu2 O5 89.70(17) 3_545 .
O7 Cu2 O13 94.4(2) 3_545 .
O13 Cu2 Cu1 176.17(15) . .
C41 O1 Cu1 127.4(5) . 8_456
C41 O2 Cu2 117.3(5) . 8_456
C42 O3 Cu1 122.4(5) . 6_566
C42 O4 Cu2 121.5(5) . 6_566
C43 O5 Cu2 125.5(5) . .
C43 O6 Cu1 117.3(5) . .
C44 O7 Cu2 121.9(6) . 3_455
C44 O8 Cu1 120.8(6) . 3_455
C4 O9 C46 121.8(5) . .
C13 O10 C47 118.3(6) . .
C24 O11 C48 119.0(7) . .
C34 O12 C49 120.9(6) . .
Cu2 O13 H13A 129.7 . .
Cu2 O13 H13B 129.2 . .
H13A O13 H13B 101.1 . .
C50 O14 Cu1 123.9(7) . .
C50 N1 C51 120.6(11) . .
C50 N1 C52 118.6(12) . .
C51 N1 C52 118.8(9) . .
C2 C1 C6 117.5(6) . .
C2 C1 C10 121.8(7) . .
C6 C1 C10 120.6(7) . .
C1 C2 H2 117.9 . .
C1 C2 C3 124.2(6) . .
C3 C2 H2 117.9 . .
C2 C3 H3 121.3 . .
C2 C3 C4 117.5(7) . .
C4 C3 H3 121.3 . .
O9 C4 C3 113.0(7) . .
C5 C4 O9 125.1(6) . .
C5 C4 C3 121.9(6) . .
C4 C5 H5 121.3 . .
C4 C5 C6 117.4(7) . .
C6 C5 H5 121.3 . .
C1 C6 C5 121.3(7) . .
C1 C6 C7 116.8(6) . .
C7 C6 C5 121.8(7) . .
C6 C7 H7 119.9 . .
C8 C7 C6 120.3(7) . .
C8 C7 H7 119.9 . .
C7 C8 H8 118.8 . .
C9 C8 C7 122.3(7) . .
C9 C8 H8 118.8 . .
C8 C9 C41 122.6(8) . .
C10 C9 C8 117.8(6) . .
C10 C9 C41 119.6(7) . .
C1 C10 H10 118.9 . .
C9 C10 C1 122.2(6) . .
C9 C10 H10 118.9 . .
C16 C11 C12 115.4(9) . .
C20 C11 C12 125.9(7) . .
C20 C11 C16 118.7(7) . .
C11 C12 H12 118.8 . .
C13 C12 C11 122.4(8) . .
C13 C12 H12 118.8 . .
O10 C13 C14 116.1(9) . .
C12 C13 O10 123.4(7) . .
C12 C13 C14 120.5(9) . .
C13 C14 H14 120.5 . .
C13 C14 C15 118.9(8) . .
C15 C14 H14 120.5 . .
C14 C15 H15 119.1 . .
C16 C15 C14 121.7(7) . .
C16 C15 H15 119.1 . .
C11 C16 C17 118.3(8) . .
C15 C16 C11 120.7(8) . .
C15 C16 C17 120.9(8) . .
C16 C17 H17 119.4 . .
C18 C17 C16 121.2(7) . .
C18 C17 H17 119.4 . .
C17 C18 C19 118.7(6) . .
C17 C18 C42 118.4(8) . .
C19 C18 C42 122.9(8) . .
C18 C19 H19 119.1 . .
C20 C19 C18 121.8(7) . .
C20 C19 H19 119.1 . .
C11 C20 H20 119.4 . .
C19 C20 C11 121.2(7) . .
C19 C20 H20 119.4 . .
C22 C21 C26 120.7(7) . .
C22 C21 C30 121.7(8) . .
C26 C21 C30 117.6(8) . .
C21 C22 H22 120.3 . .
C23 C22 C21 119.4(8) . .
C23 C22 H22 120.3 . .
C22 C23 H23 119.6 . .
C22 C23 C24 120.9(9) . .
C24 C23 H23 119.6 . .
O11 C24 C23 112.4(9) . .
O11 C24 C25 126.7(10) . .
C25 C24 C23 120.8(8) . .
C24 C25 H25 119.8 . .
C24 C25 C26 120.3(9) . .
C26 C25 H25 119.8 . .
C21 C26 C25 117.8(9) . .
C27 C26 C21 123.0(8) . .
C27 C26 C25 119.2(9) . .
C26 C27 H27 122.1 . .
C26 C27 C28 115.8(8) . .
C28 C27 H27 122.1 . .
C27 C28 H28 117.5 . .
C29 C28 C27 125.0(8) . .
C29 C28 H28 117.5 . .
C28 C29 C30 117.9(7) . .
C28 C29 C43 120.1(9) . .
C30 C29 C43 121.8(9) . .
C21 C30 H30 119.7 . .
C29 C30 C21 120.6(8) . .
C29 C30 H30 119.7 . .
C32 C31 C36 122.4(7) . .
C32 C31 C40 124.2(7) . .
C36 C31 C40 113.4(7) . .
C31 C32 H32 119.8 . .
C33 C32 C31 120.4(8) . .
C33 C32 H32 119.8 . .
C32 C33 H33 119.5 . .
C32 C33 C34 121.0(9) . .
C34 C33 H33 119.5 . .
O12 C34 C33 113.8(9) . .
O12 C34 C35 125.6(8) . .
C35 C34 C33 120.2(9) . .
C34 C35 H35 119.1 . .
C34 C35 C36 121.9(8) . .
C36 C35 H35 119.1 . .
C35 C36 C31 114.2(7) . .
C37 C36 C31 120.4(7) . .
C37 C36 C35 125.3(8) . .
C36 C37 H37 118.6 . .
C36 C37 C38 122.8(8) . .
C38 C37 H37 118.6 . .
C37 C38 H38 120.2 . .
C37 C38 C39 119.5(7) . .
C39 C38 H38 120.2 . .
C38 C39 C44 120.2(8) . .
C40 C39 C38 119.0(8) . .
C40 C39 C44 120.5(8) . .
C31 C40 H40 117.8 . .
C39 C40 C31 124.5(7) . .
C39 C40 H40 117.8 . .
O1 C41 C9 115.0(9) . .
O2 C41 O1 127.3(7) . .
O2 C41 C9 117.7(8) . .
O3 C42 C18 112.0(8) . .
O4 C42 O3 127.3(7) . .
O4 C42 C18 120.7(8) . .
O5 C43 C29 112.6(9) . .
O6 C43 O5 127.9(8) . .
O6 C43 C29 119.5(8) . .
O7 C44 O8 127.6(8) . .
O7 C44 C39 119.0(10) . .
O8 C44 C39 113.4(9) . .
C46 C45 C48 108.0(6) . .
C47 C45 C46 110.1(5) . .
C47 C45 C48 109.1(5) . .
C49 C45 C46 111.3(5) . .
C49 C45 C47 108.4(6) . .
C49 C45 C48 109.9(5) . .
O9 C46 C45 106.9(5) . .
O9 C46 H46A 110.4 . .
O9 C46 H46B 110.4 . .
C45 C46 H46A 110.4 . .
C45 C46 H46B 110.4 . .
H46A C46 H46B 108.6 . .
O10 C47 C45 109.1(6) . .
O10 C47 H47A 109.9 . .
O10 C47 H47B 109.9 . .
C45 C47 H47A 109.9 . .
C45 C47 H47B 109.9 . .
H47A C47 H47B 108.3 . .
O11 C48 C45 105.2(5) . .
O11 C48 H48A 110.7 . .
O11 C48 H48B 110.7 . .
C45 C48 H48A 110.7 . .
C45 C48 H48B 110.7 . .
H48A C48 H48B 108.8 . .
O12 C49 C45 107.7(5) . .
O12 C49 H49A 110.2 . .
O12 C49 H49B 110.2 . .
C45 C49 H49A 110.2 . .
C45 C49 H49B 110.2 . .
H49A C49 H49B 108.5 . .
O14 C50 N1 128.6(13) . .
O14 C50 H50 115.7 . .
N1 C50 H50 115.7 . .
N1 C51 H51A 109.5 . .
N1 C51 H51B 109.5 . .
N1 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N1 C52 H52A 109.5 . .
N1 C52 H52B 109.5 . .
N1 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu2 2.6281(14) .
Cu1 O1 1.924(5) 8
Cu1 O3 1.984(5) 6_565
Cu1 O6 1.963(4) .
Cu1 O8 1.953(5) 3_545
Cu1 O14 2.160(4) .
Cu2 O2 1.978(5) 8
Cu2 O4 1.976(4) 6_565
Cu2 O5 1.997(5) .
Cu2 O7 1.969(5) 3_545
Cu2 O13 2.097(5) .
O1 C41 1.257(9) .
O2 C41 1.220(9) .
O3 C42 1.271(7) .
O4 C42 1.228(8) .
O5 C43 1.301(8) .
O6 C43 1.208(8) .
O7 C44 1.234(10) .
O8 C44 1.291(11) .
O9 C4 1.376(7) .
O9 C46 1.398(6) .
O10 C13 1.360(9) .
O10 C47 1.425(7) .
O11 C24 1.314(8) .
O11 C48 1.485(7) .
O12 C34 1.326(9) .
O12 C49 1.476(7) .
O13 H13A 1.0645 .
O13 H13B 1.0645 .
O14 C50 1.172(10) .
N1 C50 1.268(12) .
N1 C51 1.425(13) .
N1 C52 1.573(13) .
C1 C2 1.331(7) .
C1 C6 1.403(8) .
C1 C10 1.418(8) .
C2 H2 0.9500 .
C2 C3 1.385(7) .
C3 H3 0.9500 .
C3 C4 1.426(8) .
C4 C5 1.338(8) .
C5 H5 0.9500 .
C5 C6 1.450(8) .
C6 C7 1.414(9) .
C7 H7 0.9500 .
C7 C8 1.408(9) .
C8 H8 0.9500 .
C8 C9 1.376(8) .
C9 C10 1.360(8) .
C9 C41 1.512(9) .
C10 H10 0.9500 .
C11 C12 1.465(10) .
C11 C16 1.418(9) .
C11 C20 1.377(9) .
C12 H12 0.9500 .
C12 C13 1.355(9) .
C13 C14 1.390(9) .
C14 H14 0.9500 .
C14 C15 1.395(10) .
C15 H15 0.9500 .
C15 C16 1.385(9) .
C16 C17 1.441(9) .
C17 H17 0.9500 .
C17 C18 1.327(8) .
C18 C19 1.419(9) .
C18 C42 1.525(9) .
C19 H19 0.9500 .
C19 C20 1.340(8) .
C20 H20 0.9500 .
C21 C22 1.395(10) .
C21 C26 1.399(10) .
C21 C30 1.475(10) .
C22 H22 0.9500 .
C22 C23 1.389(10) .
C23 H23 0.9500 .
C23 C24 1.408(11) .
C24 C25 1.325(11) .
C25 H25 0.9500 .
C25 C26 1.472(10) .
C26 C27 1.389(10) .
C27 H27 0.9500 .
C27 C28 1.433(10) .
C28 H28 0.9500 .
C28 C29 1.374(10) .
C29 C30 1.380(9) .
C29 C43 1.492(10) .
C30 H30 0.9500 .
C31 C32 1.362(9) .
C31 C36 1.470(9) .
C31 C40 1.481(9) .
C32 H32 0.9500 .
C32 C33 1.354(9) .
C33 H33 0.9500 .
C33 C34 1.422(10) .
C34 C35 1.355(10) .
C35 H35 0.9500 .
C35 C36 1.449(9) .
C36 C37 1.320(8) .
C37 H37 0.9500 .
C37 C38 1.393(8) .
C38 H38 0.9500 .
C38 C39 1.417(9) .
C39 C40 1.295(8) .
C39 C44 1.544(11) .
C40 H40 0.9500 .
C45 C46 1.518(7) .
C45 C47 1.515(8) .
C45 C48 1.533(7) .
C45 C49 1.487(7) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50 0.9500 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
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
Cu1 O1 C41 O2 -4.7(11) 8_456
Cu1 O1 C41 C9 175.8(4) 8_456
Cu1 O3 C42 O4 -3.5(9) 6_566
Cu1 O3 C42 C18 178.1(3) 6_566
Cu1 O6 C43 O5 2.9(10) .
Cu1 O6 C43 C29 -179.1(4) .
Cu1 O8 C44 O7 7.6(10) 3_455
Cu1 O8 C44 C39 -175.0(4) 3_455
Cu1 O14 C50 N1 173.2(10) .
Cu2 O2 C41 O1 -1.5(10) 8_456
Cu2 O2 C41 C9 178.0(4) 8_456
Cu2 O4 C42 O3 0.3(9) 6_566
Cu2 O4 C42 C18 178.6(4) 6_566
Cu2 O5 C43 O6 -0.9(10) .
Cu2 O5 C43 C29 -179.0(4) .
Cu2 O7 C44 O8 -1.9(11) 3_455
Cu2 O7 C44 C39 -179.2(4) 3_455
O9 C4 C5 C6 178.7(5) .
O10 C13 C14 C15 -176.2(7) .
O11 C24 C25 C26 -178.5(6) .
O12 C34 C35 C36 -174.1(7) .
C1 C2 C3 C4 2.1(8) .
C1 C6 C7 C8 -0.9(9) .
C2 C1 C6 C5 -5.8(8) .
C2 C1 C6 C7 177.4(6) .
C2 C1 C10 C9 -176.8(6) .
C2 C3 C4 O9 178.2(5) .
C2 C3 C4 C5 -4.3(8) .
C3 C4 C5 C6 1.5(8) .
C4 O9 C46 C45 -170.9(4) .
C4 C5 C6 C1 3.7(8) .
C4 C5 C6 C7 -179.7(6) .
C5 C6 C7 C8 -177.7(5) .
C6 C1 C2 C3 2.9(9) .
C6 C1 C10 C9 -1.7(8) .
C6 C7 C8 C9 -0.7(10) .
C7 C8 C9 C10 1.2(9) .
C7 C8 C9 C41 -179.9(6) .
C8 C9 C10 C1 0.1(9) .
C8 C9 C41 O1 -168.2(6) .
C8 C9 C41 O2 12.1(9) .
C10 C1 C2 C3 178.1(5) .
C10 C1 C6 C5 178.9(5) .
C10 C1 C6 C7 2.1(8) .
C10 C9 C41 O1 10.7(9) .
C10 C9 C41 O2 -168.9(6) .
C11 C12 C13 O10 179.4(5) .
C11 C12 C13 C14 -3.0(11) .
C11 C16 C17 C18 -0.4(9) .
C12 C11 C16 C15 -1.7(9) .
C12 C11 C16 C17 -179.1(5) .
C12 C11 C20 C19 179.8(6) .
C12 C13 C14 C15 6.0(12) .
C13 O10 C47 C45 177.4(5) .
C13 C14 C15 C16 -7.0(12) .
C14 C15 C16 C11 4.9(11) .
C14 C15 C16 C17 -177.8(7) .
C15 C16 C17 C18 -177.8(7) .
C16 C11 C12 C13 0.8(9) .
C16 C11 C20 C19 -0.4(10) .
C16 C17 C18 C19 -1.0(10) .
C16 C17 C18 C42 177.2(5) .
C17 C18 C19 C20 1.8(10) .
C17 C18 C42 O3 178.3(6) .
C17 C18 C42 O4 -0.2(9) .
C18 C19 C20 C11 -1.1(10) .
C19 C18 C42 O3 -3.6(8) .
C19 C18 C42 O4 177.9(6) .
C20 C11 C12 C13 -179.4(7) .
C20 C11 C16 C15 178.5(7) .
C20 C11 C16 C17 1.1(9) .
C21 C22 C23 C24 1.9(13) .
C21 C26 C27 C28 1.8(11) .
C22 C21 C26 C25 2.2(11) .
C22 C21 C26 C27 179.3(8) .
C22 C21 C30 C29 178.2(8) .
C22 C23 C24 O11 177.7(7) .
C22 C23 C24 C25 1.3(13) .
C23 C24 C25 C26 -2.6(12) .
C24 O11 C48 C45 -176.8(5) .
C24 C25 C26 C21 0.9(10) .
C24 C25 C26 C27 -176.2(8) .
C25 C26 C27 C28 178.9(6) .
C26 C21 C22 C23 -3.6(12) .
C26 C21 C30 C29 -1.0(10) .
C26 C27 C28 C29 0.4(12) .
C27 C28 C29 C30 -2.8(12) .
C27 C28 C29 C43 -178.4(7) .
C28 C29 C30 C21 3.0(10) .
C28 C29 C43 O5 -176.0(6) .
C28 C29 C43 O6 5.7(10) .
C30 C21 C22 C23 177.3(7) .
C30 C21 C26 C25 -178.6(6) .
C30 C21 C26 C27 -1.6(11) .
C30 C29 C43 O5 8.6(9) .
C30 C29 C43 O6 -169.7(7) .
C31 C32 C33 C34 -1.8(13) .
C31 C36 C37 C38 -4.5(10) .
C32 C31 C36 C35 -2.9(9) .
C32 C31 C36 C37 179.7(7) .
C32 C31 C40 C39 180.0(8) .
C32 C33 C34 O12 174.4(8) .
C32 C33 C34 C35 1.6(14) .
C33 C34 C35 C36 -2.1(13) .
C34 O12 C49 C45 -173.1(6) .
C34 C35 C36 C31 2.7(10) .
C34 C35 C36 C37 179.9(8) .
C35 C36 C37 C38 178.4(6) .
C36 C31 C32 C33 2.6(12) .
C36 C31 C40 C39 -2.1(9) .
C36 C37 C38 C39 7.2(11) .
C37 C38 C39 C40 -7.2(10) .
C37 C38 C39 C44 179.3(6) .
C38 C39 C40 C31 4.9(11) .
C38 C39 C44 O7 5.8(10) .
C38 C39 C44 O8 -171.9(6) .
C40 C31 C32 C33 -179.7(7) .
C40 C31 C36 C35 179.2(5) .
C40 C31 C36 C37 1.8(9) .
C40 C39 C44 O7 -167.6(7) .
C40 C39 C44 O8 14.8(9) .
C41 C9 C10 C1 -178.9(5) .
C42 C18 C19 C20 -176.3(6) .
C43 C29 C30 C21 178.5(6) .
C44 C39 C40 C31 178.4(6) .
C46 O9 C4 C3 173.8(5) .
C46 O9 C4 C5 -3.5(8) .
C46 C45 C47 O10 64.1(6) .
C46 C45 C48 O11 -174.8(5) .
C46 C45 C49 O12 -58.1(6) .
C47 O10 C13 C12 5.6(9) .
C47 O10 C13 C14 -172.1(6) .
C47 C45 C46 O9 64.8(6) .
C47 C45 C48 O11 -55.1(6) .
C47 C45 C49 O12 -179.3(4) .
C48 O11 C24 C23 -177.8(6) .
C48 O11 C24 C25 -1.7(11) .
C48 C45 C46 O9 -176.2(5) .
C48 C45 C47 O10 -54.3(6) .
C48 C45 C49 O12 61.5(6) .
C49 O12 C34 C33 -176.2(6) .
C49 O12 C34 C35 -3.8(12) .
C49 C45 C46 O9 -55.5(6) .
C49 C45 C47 O10 -174.0(4) .
C49 C45 C48 O11 63.6(6) .
C51 N1 C50 O14 2(2) .
C52 N1 C50 O14 165.5(11) .
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
1 -0.189 -0.535 -0.657 11046.5 2046.4
