#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:19:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/65/7046545.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_7046545
loop_
_publ_author_name
'He, Minghui'
'Wang, Yao'
'Gao, Xiaoxia'
'Li, Saidan'
'He, Yabing'
_publ_section_title
;
 Three ligand-originated MOF isomers: the positional effect of the methyl
 group on structures and selective
 C₂H₂/CH₄ and
 CO₂/CH₄ adsorption properties.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8983
_journal_page_last               8991
_journal_paper_doi               10.1039/c8dt01017j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C23 H16 Cu2 O10 [16DMF+2H2O]'
_chemical_formula_sum            'C117 H164 Cu6 N16 O48'
_chemical_formula_weight         2943.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-09 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8102(15)
_cell_length_b                   33.4318(19)
_cell_length_c                   18.3552(10)
_cell_measurement_reflns_used    46239
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      0.996
_cell_volume                     15224.7(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.1587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46239
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         1.022
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             6143
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_platon_squeeze_details
' The residual electron density of 4378 electrons per unit cell was tentatively assigned to 16 DMF and 2 H2O, which was mainly established according to the elemental analysis'
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         17450
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8870
_reflns_number_total             17450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01017j2.cif
_cod_data_source_block           ZJNU-81
_cod_depositor_comments
'Adding full bibliography for 7046545--7046547.cif.'
_cod_database_code               7046545
_shelx_shelxl_version_number     2014/7
_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_min   0.869
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, 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'
'-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
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.21893(4) 0.27421(3) 0.30141(5) 0.0302(2) Uani 1 1 d . . .
Cu2 Cu 0.29746(4) 0.23945(3) 0.37592(6) 0.0317(2) Uani 1 1 d . . .
Cu3 Cu 0.0000 0.13985(4) 0.10164(9) 0.0355(4) Uani 1 2 d S T P
Cu4 Cu 0.0000 0.06099(4) 0.11052(8) 0.0366(4) Uani 1 2 d S T P
O1 O 0.0564(2) 0.07162(16) 0.1829(3) 0.0399(15) Uani 1 1 d . . .
O2 O 0.0548(3) 0.13835(17) 0.1727(4) 0.065(2) Uani 1 1 d . . .
O3 O 0.1900(2) 0.21948(14) 0.2921(3) 0.0425(15) Uani 1 1 d . . .
O4 O 0.2568(2) 0.19062(15) 0.3541(3) 0.0453(17) Uani 1 1 d . . .
O5 O 0.0561(2) -0.06324(15) 0.5311(3) 0.0398(15) Uani 1 1 d . . .
O6 O 0.0541(3) -0.12992(18) 0.5270(4) 0.070(2) Uani 1 1 d . . .
O7 O 0.1746(2) -0.20638(14) 0.3831(3) 0.0423(15) Uani 1 1 d . . .
O8 O 0.2426(2) -0.17739(15) 0.3214(3) 0.0482(17) Uani 1 1 d . . .
O9 O 0.2662(2) 0.26329(17) 0.2182(3) 0.0441(16) Uani 1 1 d . . .
O10 O 0.3330(2) 0.23182(17) 0.2812(3) 0.0462(16) Uani 1 1 d . . .
O11 O 0.2500(3) 0.24981(17) -0.0412(3) 0.0428(15) Uani 1 1 d . . .
O12 O 0.3177(2) 0.22158(17) -0.1050(3) 0.0515(17) Uani 1 1 d . . .
O1W O 0.1575(3) 0.3077(2) 0.2482(4) 0.086(2) Uani 1 1 d . . .
H1WA H 0.1459 0.3035 0.2047 0.103 Uiso 1 1 d R U .
H1WB H 0.1405 0.3276 0.2668 0.103 Uiso 1 1 d R U .
O2W O 0.3584(3) 0.2097(3) 0.4361(4) 0.100(3) Uani 1 1 d . . .
H2WA H 0.3509 0.1854 0.4451 0.120 Uiso 1 1 d R U .
H2WB H 0.3673 0.2220 0.4749 0.120 Uiso 1 1 d R U .
O3W O 0.0000 0.2047(2) 0.0878(7) 0.101(2) Uani 1 2 d S T P
H3WA H 0.0278 0.2146 0.1079 0.121 Uiso 1 1 d R U .
O4W O 0.0000 -0.0020(2) 0.1226(5) 0.064(3) Uani 1 2 d S T P
H4WA H -0.0278 -0.0091 0.1464 0.077 Uiso 1 1 d R U .
C1 C 0.0741(4) 0.1062(3) 0.1984(5) 0.040(2) Uani 1 1 d . . .
C2 C 0.1228(4) 0.1096(2) 0.2473(4) 0.037(2) Uani 1 1 d . . .
C3 C 0.1485(3) 0.0747(2) 0.2728(4) 0.036(2) Uani 1 1 d . . .
H3 H 0.1333 0.0498 0.2632 0.044 Uiso 1 1 calc R U .
C4 C 0.1433(4) 0.1454(2) 0.2635(5) 0.040(2) Uani 1 1 d . . .
H4 H 0.1256 0.1683 0.2476 0.048 Uiso 1 1 calc R U .
C5 C 0.1910(3) 0.1491(2) 0.3041(5) 0.034(2) Uani 1 1 d . . .
C6 C 0.2164(4) 0.1159(2) 0.3284(4) 0.040(2) Uani 1 1 d . . .
H6 H 0.2475 0.1183 0.3562 0.048 Uiso 1 1 calc R U .
C7 C 0.1953(3) 0.0768(2) 0.3114(5) 0.037(2) Uani 1 1 d . . .
C8 C 0.2146(4) 0.1905(2) 0.3189(4) 0.033(2) Uani 1 1 d . . .
C9 C 0.2237(4) 0.0416(2) 0.3367(5) 0.043(2) Uani 1 1 d . . .
C10 C 0.1966(3) 0.0065(2) 0.3559(5) 0.047(3) Uani 1 1 d . . .
H10 H 0.1592 0.0063 0.3537 0.056 Uiso 1 1 calc R U .
C11 C 0.2814(4) 0.0399(3) 0.3384(6) 0.069(4) Uani 1 1 d . . .
H11 H 0.3022 0.0613 0.3221 0.083 Uiso 1 1 calc R U .
C12 C 0.2228(3) -0.0282(2) 0.3781(6) 0.046(2) Uani 1 1 d . . .
C13 C 0.3055(3) 0.0049(3) 0.3655(10) 0.101(5) Uani 1 1 d . . .
C14 C 0.3701(4) 0.0050(3) 0.3571(8) 0.101(2) Uani 1 1 d . . .
H14A H 0.3824 0.0318 0.3484 0.151 Uiso 1 1 calc R U .
H14B H 0.3862 -0.0051 0.4011 0.151 Uiso 1 1 calc R U .
H14C H 0.3803 -0.0118 0.3169 0.151 Uiso 1 1 calc R U .
C15 C 0.2779(5) -0.0283(3) 0.3779(8) 0.101(2) Uani 1 1 d . . .
H15 H 0.2963 -0.0521 0.3866 0.121 Uiso 1 1 calc R U .
C16 C 0.1925(3) -0.0642(2) 0.3950(5) 0.042(2) Uani 1 1 d . . .
C17 C 0.1461(4) -0.0627(2) 0.4399(4) 0.043(2) Uani 1 1 d . . .
H17 H 0.1343 -0.0383 0.4581 0.052 Uiso 1 1 calc R U .
C18 C 0.1184(4) -0.0969(2) 0.4568(5) 0.041(2) Uani 1 1 d . . .
C19 C 0.0730(4) -0.0968(3) 0.5104(5) 0.042(2) Uani 1 1 d . . .
C20 C 0.1334(4) -0.1336(3) 0.4292(5) 0.054(3) Uani 1 1 d . . .
H20 H 0.1138 -0.1567 0.4393 0.065 Uiso 1 1 calc R U .
C21 C 0.2070(4) -0.1018(2) 0.3676(5) 0.039(2) Uani 1 1 d . . .
H21 H 0.2364 -0.1038 0.3365 0.047 Uiso 1 1 calc R U .
C22 C 0.1800(4) -0.1344(2) 0.3849(5) 0.041(2) Uani 1 1 d D . .
C23 C 0.1984(4) -0.1764(2) 0.3619(5) 0.039(2) Uani 1 1 d D . .
C24 C 0.3095(4) 0.2436(2) 0.2237(5) 0.035(2) Uani 1 1 d . . .
C25 C 0.3350(4) 0.2310(2) 0.1513(4) 0.034(2) Uani 1 1 d . . .
C26 C 0.3811(3) 0.2095(2) 0.1482(5) 0.040(2) Uani 1 1 d . . .
H26 H 0.4009 0.2051 0.1905 0.048 Uiso 1 1 calc R U .
C27 C 0.3071(3) 0.2385(2) 0.0861(5) 0.038(2) Uani 1 1 d . . .
H27 H 0.2752 0.2531 0.0876 0.045 Uiso 1 1 calc R U .
C28 C 0.3251(3) 0.2250(2) 0.0217(4) 0.034(2) Uani 1 1 d . . .
C29 C 0.3988(4) 0.1941(2) 0.0837(5) 0.043(2) Uani 1 1 d . . .
C30 C 0.3721(3) 0.2019(2) 0.0190(4) 0.036(2) Uani 1 1 d . . .
H30 H 0.3851 0.1920 -0.0251 0.043 Uiso 1 1 calc R U .
C31 C 0.2971(4) 0.2322(2) -0.0434(5) 0.032(2) Uani 1 1 d . . .
C32 C 0.4516(3) 0.1707(3) 0.0792(5) 0.041(2) Uani 1 1 d . . .
C33 C 0.5000 0.1875(3) 0.0944(7) 0.042(3) Uani 1 2 d S T P
H33 H 0.5000 0.2125 0.1168 0.050 Uiso 1 2 calc R U P
C34 C 0.4519(4) 0.1332(3) 0.0427(5) 0.053(3) Uani 1 1 d . . .
H34 H 0.4197 0.1215 0.0279 0.063 Uiso 1 1 calc R U .
C35 C 0.5000 0.1146(4) 0.0295(11) 0.101(2) Uani 1 2 d S T P
C36 C 0.5000 0.0721(5) 0.0004(10) 0.114(7) Uani 1 2 d S T P
H36A H 0.4698 0.0683 -0.0280 0.136 Uiso 1 1 d R U .
H36B H 0.5000 0.0528 0.0381 0.136 Uiso 1 2 d R U P
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'
O O 0.0106 0.0060 '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'
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
O8 Cu1 O12 90.1(2) 7 6
O8 Cu1 O9 90.5(2) 7 .
O12 Cu1 O9 168.4(3) 6 .
O8 Cu1 O3 169.1(2) 7 .
O12 Cu1 O3 88.5(2) 6 .
O9 Cu1 O3 88.7(2) . .
O8 Cu1 O1W 90.0(3) 7 .
O12 Cu1 O1W 91.9(3) 6 .
O9 Cu1 O1W 99.7(3) . .
O3 Cu1 O1W 100.8(3) . .
O8 Cu1 Cu2 84.56(18) 7 .
O12 Cu1 Cu2 85.42(17) 6 .
O9 Cu1 Cu2 83.14(17) . .
O3 Cu1 Cu2 84.54(17) . .
O1W Cu1 Cu2 173.9(2) . .
O7 Cu2 O11 89.5(2) 7 6
O7 Cu2 O4 166.7(2) 7 .
O11 Cu2 O4 90.1(2) 6 .
O7 Cu2 O10 91.2(2) 7 .
O11 Cu2 O10 168.8(2) 6 .
O4 Cu2 O10 86.7(2) . .
O7 Cu2 O2W 98.5(3) 7 .
O11 Cu2 O2W 96.3(3) 6 .
O4 Cu2 O2W 94.8(3) . .
O10 Cu2 O2W 94.6(3) . .
O7 Cu2 Cu1 83.57(17) 7 .
O11 Cu2 Cu1 83.01(17) 6 .
O4 Cu2 Cu1 83.18(17) . .
O10 Cu2 Cu1 85.98(17) . .
O2W Cu2 Cu1 177.8(2) . .
O2 Cu3 O2 92.3(5) . 3
O2 Cu3 O6 168.5(2) . 2_554
O2 Cu3 O6 89.2(3) 3 2_554
O2 Cu3 O6 89.2(3) . 4_554
O2 Cu3 O6 168.5(2) 3 4_554
O6 Cu3 O6 87.1(5) 2_554 4_554
O2 Cu3 O3W 96.1(3) . .
O2 Cu3 O3W 96.1(3) 3 .
O6 Cu3 O3W 95.0(3) 2_554 .
O6 Cu3 O3W 95.0(3) 4_554 .
O2 Cu3 Cu4 86.03(17) . .
O2 Cu3 Cu4 86.03(17) 3 .
O6 Cu3 Cu4 82.72(18) 2_554 .
O6 Cu3 Cu4 82.72(18) 4_554 .
O3W Cu3 Cu4 176.9(4) . .
O1 Cu4 O1 90.9(3) 3 .
O1 Cu4 O5 89.5(2) 3 2_554
O1 Cu4 O5 167.1(2) . 2_554
O1 Cu4 O5 167.1(2) 3 4_554
O1 Cu4 O5 89.5(2) . 4_554
O5 Cu4 O5 87.3(3) 2_554 4_554
O1 Cu4 O4W 96.3(2) 3 .
O1 Cu4 O4W 96.3(2) . .
O5 Cu4 O4W 96.5(2) 2_554 .
O5 Cu4 O4W 96.5(2) 4_554 .
O1 Cu4 Cu3 82.01(16) 3 .
O1 Cu4 Cu3 82.01(16) . .
O5 Cu4 Cu3 85.31(15) 2_554 .
O5 Cu4 Cu3 85.31(15) 4_554 .
O4W Cu4 Cu3 177.6(3) . .
C1 O1 Cu4 124.3(5) . .
C1 O2 Cu3 123.5(6) . .
C8 O3 Cu1 120.7(5) . .
C8 O4 Cu2 123.3(5) . .
C19 O5 Cu4 118.8(6) . 2
C19 O6 Cu3 125.8(6) . 2
C23 O7 Cu2 124.8(5) . 7_545
C23 O8 Cu1 122.8(5) . 7_545
C24 O9 Cu1 122.9(5) . .
C24 O10 Cu2 119.4(5) . .
C31 O11 Cu2 126.6(5) . 6_554
C31 O12 Cu1 124.6(6) . 6_554
Cu1 O1W H1WA 125.5 . .
Cu1 O1W H1WB 125.2 . .
H1WA O1W H1WB 109.3 . .
Cu2 O2W H2WA 113.2 . .
Cu2 O2W H2WB 113.2 . .
H2WA O2W H2WB 110.9 . .
Cu3 O3W H3WA 109.6 . .
Cu4 O4W H4WA 109.3 . .
O2 C1 O1 123.9(8) . .
O2 C1 C2 117.4(8) . .
O1 C1 C2 118.6(8) . .
C4 C2 C3 119.8(8) . .
C4 C2 C1 120.3(8) . .
C3 C2 C1 119.8(7) . .
C7 C3 C2 120.9(7) . .
C7 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C2 C4 C5 121.3(8) . .
C2 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C6 C5 C4 119.6(7) . .
C6 C5 C8 120.5(8) . .
C4 C5 C8 120.0(8) . .
C5 C6 C7 120.3(8) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C3 C7 C6 118.0(8) . .
C3 C7 C9 122.5(8) . .
C6 C7 C9 119.5(8) . .
O4 C8 O3 128.2(7) . .
O4 C8 C5 115.1(8) . .
O3 C8 C5 116.6(8) . .
C10 C9 C11 116.2(8) . .
C10 C9 C7 122.1(8) . .
C11 C9 C7 121.6(8) . .
C12 C10 C9 123.4(8) . .
C12 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
C13 C11 C9 117.8(8) . .
C13 C11 H11 121.1 . .
C9 C11 H11 121.1 . .
C15 C12 C10 117.9(8) . .
C15 C12 C16 121.0(8) . .
C10 C12 C16 120.8(7) . .
C15 C13 C11 122.5(9) . .
C15 C13 C14 122.3(9) . .
C11 C13 C14 112.9(9) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 C12 121.1(10) . .
C13 C15 H15 119.4 . .
C12 C15 H15 119.4 . .
C21 C16 C17 116.6(8) . .
C21 C16 C12 122.3(8) . .
C17 C16 C12 121.0(8) . .
C18 C17 C16 120.8(8) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C20 121.6(9) . .
C17 C18 C19 121.8(8) . .
C20 C18 C19 116.4(8) . .
O6 C19 O5 126.7(9) . .
O6 C19 C18 116.5(8) . .
O5 C19 C18 116.8(8) . .
C18 C20 C22 116.7(9) . .
C18 C20 H20 121.7 . .
C22 C20 H20 121.7 . .
C22 C21 C16 121.7(8) . .
C22 C21 H21 119.1 . .
C16 C21 H21 119.1 . .
C21 C22 C20 122.5(8) . .
C21 C22 C23 122.6(8) . .
C20 C22 C23 114.8(8) . .
O7 C23 O8 123.6(7) . .
O7 C23 C22 121.2(8) . .
O8 C23 C22 115.1(7) . .
O9 C24 O10 128.2(8) . .
O9 C24 C25 115.1(8) . .
O10 C24 C25 116.6(8) . .
C26 C25 C27 118.4(8) . .
C26 C25 C24 122.1(8) . .
C27 C25 C24 119.1(8) . .
C25 C26 C29 120.7(9) . .
C25 C26 H26 119.7 . .
C29 C26 H26 119.7 . .
C28 C27 C25 121.7(8) . .
C28 C27 H27 119.2 . .
C25 C27 H27 119.2 . .
C27 C28 C30 119.7(8) . .
C27 C28 C31 121.7(8) . .
C30 C28 C31 118.5(8) . .
C26 C29 C30 121.2(8) . .
C26 C29 C32 121.1(8) . .
C30 C29 C32 117.5(8) . .
C29 C30 C28 118.2(8) . .
C29 C30 H30 120.9 . .
C28 C30 H30 120.9 . .
O12 C31 O11 120.2(8) . .
O12 C31 C28 120.1(8) . .
O11 C31 C28 119.6(8) . .
C33 C32 C34 117.3(9) . .
C33 C32 C29 122.4(8) . .
C34 C32 C29 118.7(8) . .
C32 C33 C32 124.8(11) . 3_655
C32 C33 H33 117.6 . .
C32 C33 H33 117.6 3_655 .
C35 C34 C32 119.3(10) . .
C35 C34 H34 120.4 . .
C32 C34 H34 120.4 . .
C34 C35 C34 121.6(14) . 3_655
C34 C35 C36 119.2(7) . .
C34 C35 C36 119.2(7) 3_655 .
C35 C36 H36A 109.0 . .
C35 C36 H36B 112.3 . .
H36A C36 H36B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.914(6) 7
Cu1 O12 1.948(6) 6
Cu1 O9 1.959(5) .
Cu1 O3 1.973(5) .
Cu1 O1W 2.128(6) .
Cu1 Cu2 2.6490(13) .
Cu2 O7 1.943(5) 7
Cu2 O11 1.956(6) 6
Cu2 O4 1.960(5) .
Cu2 O10 1.965(5) .
Cu2 O2W 2.121(6) .
Cu3 O2 1.885(6) .
Cu3 O2 1.886(6) 3
Cu3 O6 1.946(7) 2_554
Cu3 O6 1.946(7) 4_554
Cu3 O3W 2.182(8) .
Cu3 Cu4 2.6415(17) .
Cu4 O1 1.962(6) 3
Cu4 O1 1.962(6) .
Cu4 O5 2.016(6) 2_554
Cu4 O5 2.016(6) 4_554
Cu4 O4W 2.119(8) .
O1 C1 1.269(9) .
O2 C1 1.267(9) .
O3 C8 1.246(9) .
O4 C8 1.231(9) .
O5 C19 1.257(9) .
O5 Cu4 2.016(6) 2
O6 C19 1.239(10) .
O6 Cu3 1.946(7) 2
O7 C23 1.227(9) .
O7 Cu2 1.943(5) 7_545
O8 C23 1.326(10) .
O8 Cu1 1.914(6) 7_545
O9 C24 1.265(9) .
O10 C24 1.267(9) .
O11 C31 1.310(9) .
O11 Cu2 1.956(6) 6_554
O12 C31 1.292(9) .
O12 Cu1 1.948(6) 6_554
O1W H1WA 0.8610 .
O1W H1WB 0.8600 .
O2W H2WA 0.8502 .
O2W H2WB 0.8501 .
O3W H3WA 0.8500 .
O4W H4WA 0.8500 .
C1 C2 1.510(12) .
C2 C4 1.332(10) .
C2 C3 1.410(11) .
C3 C7 1.363(11) .
C3 H3 0.9300 .
C4 C5 1.404(11) .
C4 H4 0.9300 .
C5 C6 1.353(10) .
C5 C8 1.524(10) .
C6 C7 1.441(11) .
C6 H6 0.9300 .
C7 C9 1.448(11) .
C9 C10 1.397(10) .
C9 C11 1.433(12) .
C10 C12 1.390(10) .
C10 H10 0.9300 .
C11 C13 1.407(12) .
C11 H11 0.9300 .
C12 C15 1.367(14) .
C12 C16 1.452(11) .
C13 C15 1.324(13) .
C13 C14 1.609(12) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15 0.9300 .
C16 C21 1.401(10) .
C16 C17 1.417(11) .
C17 C18 1.368(11) .
C17 H17 0.9300 .
C18 C20 1.380(11) .
C18 C19 1.496(12) .
C20 C22 1.413(12) .
C20 H20 0.9300 .
C21 C22 1.319(10) .
C21 H21 0.9300 .
C22 C23 1.533(9) .
C24 C25 1.533(11) .
C25 C26 1.351(11) .
C25 C27 1.405(10) .
C26 C29 1.365(11) .
C26 H26 0.9300 .
C27 C28 1.342(11) .
C27 H27 0.9300 .
C28 C30 1.399(11) .
C28 C31 1.403(11) .
C29 C30 1.385(11) .
C29 C32 1.527(11) .
C30 H30 0.9300 .
C32 C33 1.355(9) .
C32 C34 1.420(11) .
C33 C32 1.355(9) 3_655
C33 H33 0.9300 .
C34 C35 1.367(10) .
C34 H34 0.9300 .
C35 C34 1.367(10) 3_655
C35 C36 1.52(2) .
C36 H36A 0.9201 .
C36 H36B 0.9449 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.335 0.019 0.006 10047.3 4378.0
