#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:39:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180231 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/17/7111744.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111744
loop_
_publ_author_name
'Zhuang, Wenjuan'
'Ma, Shengqian'
'Wang, Xi-Sen'
'Yuan, Daqiang'
'Li, Jian-Rong'
'Zhao, Dan'
'Zhou, Hong-Cai'
_publ_section_title
;
 Introduction of cavities up to 4 nm into a hierarchically-assembled
 metal--organic framework using an angular, tetratopic ligand
;
_journal_issue                   29
_journal_name_full               'Chemical Communications'
_journal_page_first              5223
_journal_page_last               5225
_journal_paper_doi               10.1039/c0cc00779j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C41 H28 Cu2 O10'
_chemical_formula_weight         807.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            96
_cell_length_a                   67.283(10)
_cell_length_b                   67.283(10)
_cell_length_c                   67.283(10)
_cell_measurement_reflns_used    9069
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      9.8455
_cell_measurement_theta_min      2.1515
_cell_volume                     304590(8)
_computing_cell_refinement       'Bruker SAINT version 7.12A (Bruker, 2004)'
_computing_data_collection       'Bruker APEX2 Version 1.0-27 (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SMART APEXII CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'APS 15-ID'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1786
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            263037
_diffrn_reflns_theta_full        9.92
_diffrn_reflns_theta_max         9.92
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             39552
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8388
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0841P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                6501
_reflns_number_total             8388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00779Jsup1.cif
_cod_data_source_block           PCN_21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        304590(78)
_cod_database_code               7111744
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -z+1/2, y+1/2'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, z+1/2, -y+1/2'
'z+1/2, y+1/2, -x+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, y+1/2, z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x+1/2, -y+1/2, z+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-z+1/2, x+1/2, y+1/2'
'y+1/2, -z+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.122880(12) 0.5000 0.314840(12) 0.0681(3) Uani 1 2 d S
Cu2 Cu 0.095250(12) 0.5000 0.342426(12) 0.0728(3) Uani 1 2 d S
Cu3 Cu 0.099146(12) 0.266207(9) 0.266207(9) 0.0727(3) Uani 1 2 d S
Cu4 Cu 0.063531(11) 0.254706(8) 0.254706(8) 0.0664(3) Uani 1 2 d S
O1 O 0.10630(6) 0.47913(5) 0.30323(5) 0.0765(10) Uani 1 1 d .
O2 O 0.08229(6) 0.48002(5) 0.32669(6) 0.0915(13) Uani 1 1 d .
O3 O 0.08790(7) 0.29315(5) 0.26404(5) 0.0818(11) Uani 1 1 d .
O4 O 0.05800(6) 0.28331(6) 0.25431(5) 0.0742(10) Uani 1 1 d .
O5 O 0.10499(6) 0.23816(7) 0.26673(5) 0.0897(13) Uani 1 1 d .
O6 O 0.07442(7) 0.22830(5) 0.25683(5) 0.0845(12) Uani 1 1 d .
O7 O 0.01987(5) 0.16851(6) 0.36407(5) 0.0779(11) Uani 1 1 d .
O8 O 0.02007(5) 0.14544(6) 0.38806(7) 0.0971(13) Uani 1 1 d .
O9 O 0.14537(6) 0.5000 0.29161(6) 0.0878(14) Uani 1 2 d S
O10 O 0.07293(8) 0.5000 0.36617(8) 0.1322(19) Uani 1 2 d S
O11 O 0.12819(7) 0.27580(6) 0.27580(6) 0.1217(18) Uani 1 2 d S
O12 O 0.03421(6) 0.24593(5) 0.24593(5) 0.1024(16) Uani 1 2 d S
C1 C 0.09039(10) 0.47325(7) 0.31182(11) 0.0686(16) Uani 1 1 d .
C2 C 0.07914(13) 0.45701(9) 0.30051(9) 0.0837(16) Uani 1 1 d .
C3 C 0.08848(8) 0.44415(12) 0.28708(11) 0.0843(15) Uani 1 1 d .
H3 H 0.1023 0.4456 0.2846 0.101 Uiso 1 1 calc R
C4 C 0.07812(13) 0.42959(9) 0.27757(8) 0.0837(17) Uani 1 1 d .
H4 H 0.0849 0.4211 0.2685 0.100 Uiso 1 1 calc R
C5 C 0.05768(12) 0.42689(10) 0.28085(11) 0.090(2) Uani 1 1 d .
C6 C 0.04889(9) 0.43994(13) 0.29331(12) 0.106(2) Uani 1 1 d .
H6 H 0.0349 0.4391 0.2951 0.127 Uiso 1 1 calc R
C7 C 0.05899(14) 0.45427(10) 0.30353(9) 0.105(2) Uani 1 1 d .
H7 H 0.0521 0.4624 0.3128 0.126 Uiso 1 1 calc R
C8 C 0.04632(11) 0.41083(12) 0.26957(8) 0.0892(19) Uani 1 1 d .
C9 C 0.05353(9) 0.39155(13) 0.26830(10) 0.0870(19) Uani 1 1 d .
H9 H 0.0657 0.3882 0.2746 0.104 Uiso 1 1 calc R
C10 C 0.04305(10) 0.37694(12) 0.25776(8) 0.0708(16) Uani 1 1 d .
C11 C 0.02654(11) 0.38285(9) 0.24908(8) 0.0751(15) Uani 1 1 d .
H11 H 0.0196 0.3730 0.2417 0.090 Uiso 1 1 calc R
C12 C 0.01782(9) 0.40218(11) 0.24941(8) 0.0767(19) Uani 1 1 d U
C13 C 0.02797(10) 0.41562(10) 0.25984(10) 0.093(2) Uani 1 1 d .
H13 H 0.0229 0.4288 0.2609 0.112 Uiso 1 1 calc R
C14 C 0.0000 0.40828(9) 0.23945(10) 0.0654(19) Uani 1 2 d S
H14A H 0.0000 0.4027 0.2258 0.078 Uiso 1 2 calc SR
H14B H 0.0000 0.4229 0.2383 0.078 Uiso 1 2 calc SR
C15 C 0.05073(12) 0.35684(11) 0.25761(8) 0.0754(15) Uani 1 1 d .
C16 C 0.07017(13) 0.35198(12) 0.26051(8) 0.0974(19) Uani 1 1 d .
H16 H 0.0796 0.3623 0.2627 0.117 Uiso 1 1 calc R
C17 C 0.07648(9) 0.33263(16) 0.26033(8) 0.0992(18) Uani 1 1 d .
H17 H 0.0902 0.3297 0.2620 0.119 Uiso 1 1 calc R
C18 C 0.06272(13) 0.31711(10) 0.25768(7) 0.0648(14) Uani 1 1 d .
C19 C 0.04386(12) 0.32197(11) 0.25528(8) 0.0841(18) Uani 1 1 d .
H19 H 0.0342 0.3118 0.2536 0.101 Uiso 1 1 calc R
C20 C 0.03795(8) 0.34120(15) 0.25521(8) 0.0894(17) Uani 1 1 d .
H20 H 0.0242 0.3440 0.2534 0.107 Uiso 1 1 calc R
C21 C 0.07004(11) 0.29661(11) 0.25892(8) 0.0688(15) Uani 1 1 d .
C22 C 0.09249(14) 0.22545(10) 0.26126(8) 0.077(2) Uani 1 1 d .
C23 C 0.09886(12) 0.20426(13) 0.26150(9) 0.0810(18) Uani 1 1 d .
C24 C 0.11768(13) 0.19907(12) 0.26873(9) 0.1059(19) Uani 1 1 d .
H24 H 0.1262 0.2092 0.2735 0.127 Uiso 1 1 calc R
C25 C 0.12419(9) 0.17947(15) 0.26909(10) 0.112(2) Uani 1 1 d .
H25 H 0.1370 0.1763 0.2741 0.134 Uiso 1 1 calc R
C26 C 0.11192(13) 0.16451(11) 0.26208(9) 0.0849(18) Uani 1 1 d .
C27 C 0.09301(12) 0.16945(12) 0.25543(8) 0.0948(17) Uani 1 1 d .
H27 H 0.0842 0.1593 0.2511 0.114 Uiso 1 1 calc R
C28 C 0.08686(10) 0.18943(14) 0.25514(8) 0.0832(16) Uani 1 1 d .
H28 H 0.0740 0.1926 0.2504 0.100 Uiso 1 1 calc R
C29 C 0.11739(9) 0.14264(11) 0.26279(7) 0.0835(17) Uani 1 1 d .
C30 C 0.13707(8) 0.13707(8) 0.26161(10) 0.082(2) Uani 1 2 d S
H30 H 0.1470 0.1470 0.2600 0.099 Uiso 1 2 calc SR
C31 C 0.10314(9) 0.12773(12) 0.26573(7) 0.0910(18) Uani 1 1 d .
H31 H 0.0895 0.1314 0.2666 0.109 Uiso 1 1 calc R
C32 C 0.10808(12) 0.10808(12) 0.26743(11) 0.085(3) Uani 1 2 d S
C33 C 0.09287(10) 0.09287(10) 0.27276(14) 0.092(2) Uani 1 2 d S
H33A H 0.0967 0.0799 0.2670 0.110 Uiso 0.50 1 calc PR
H33B H 0.0799 0.0967 0.2670 0.110 Uiso 0.50 1 calc PR
C34 C 0.09085(7) 0.09085(7) 0.29488(14) 0.081(2) Uani 1 2 d S
C35 C 0.07856(7) 0.10340(7) 0.30552(13) 0.0936(18) Uani 1 1 d .
H35 H 0.0705 0.1126 0.2985 0.112 Uiso 1 1 calc R
C36 C 0.07765(10) 0.10304(10) 0.32597(11) 0.0962(19) Uani 1 1 d .
C37 C 0.09041(9) 0.09041(9) 0.33555(14) 0.117(3) Uani 1 2 d S
H37 H 0.0905 0.0905 0.3497 0.140 Uiso 1 2 calc SR
C38 C 0.06448(10) 0.11556(12) 0.33654(11) 0.0839(18) Uani 1 1 d .
C39 C 0.05628(11) 0.10930(9) 0.35400(14) 0.117(2) Uani 1 1 d .
H39 H 0.0590 0.0962 0.3586 0.140 Uiso 1 1 calc R
C40 C 0.04413(10) 0.12150(15) 0.36516(8) 0.111(2) Uani 1 1 d .
H40 H 0.0391 0.1168 0.3775 0.133 Uiso 1 1 calc R
C41 C 0.03910(10) 0.14068(11) 0.35864(13) 0.0899(19) Uani 1 1 d .
C42 C 0.04655(10) 0.14693(9) 0.34120(12) 0.0900(19) Uani 1 1 d .
H42 H 0.0434 0.1597 0.3361 0.108 Uiso 1 1 calc R
C43 C 0.05896(10) 0.13407(15) 0.33073(8) 0.0967(17) Uani 1 1 d .
H43 H 0.0640 0.1387 0.3184 0.116 Uiso 1 1 calc R
C44 C 0.02546(8) 0.15282(11) 0.37158(11) 0.0782(17) Uani 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 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 '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'
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
O7 Cu1 O7 86.39(18) 41 83
O7 Cu1 O1 167.68(18) 41 .
O7 Cu1 O1 89.67(13) 83 .
O7 Cu1 O1 89.66(13) 41 57_565
O7 Cu1 O1 167.67(18) 83 57_565
O1 Cu1 O1 91.76(18) . 57_565
O7 Cu1 O9 95.70(15) 41 .
O7 Cu1 O9 95.70(15) 83 .
O1 Cu1 O9 96.31(15) . .
O1 Cu1 O9 96.30(15) 57_565 .
O7 Cu1 Cu2 85.00(13) 41 .
O7 Cu1 Cu2 85.00(13) 83 .
O1 Cu1 Cu2 83.03(12) . .
O1 Cu1 Cu2 83.03(12) 57_565 .
O9 Cu1 Cu2 179.03(12) . .
O2 Cu2 O2 88.9(2) . 57_565
O2 Cu2 O8 169.63(19) . 41
O2 Cu2 O8 90.44(15) 57_565 41
O2 Cu2 O8 90.44(15) . 83
O2 Cu2 O8 169.63(19) 57_565 83
O8 Cu2 O8 88.4(2) 41 83
O2 Cu2 O10 95.20(17) . .
O2 Cu2 O10 95.20(17) 57_565 .
O8 Cu2 O10 95.16(17) 41 .
O8 Cu2 O10 95.16(17) 83 .
O2 Cu2 Cu1 86.09(13) . .
O2 Cu2 Cu1 86.09(13) 57_565 .
O8 Cu2 Cu1 83.54(13) 41 .
O8 Cu2 Cu1 83.54(13) 83 .
O10 Cu2 Cu1 178.18(15) . .
O5 Cu3 O5 89.7(2) . 70
O5 Cu3 O3 168.66(19) . .
O5 Cu3 O3 89.38(14) 70 .
O5 Cu3 O3 89.38(14) . 70
O5 Cu3 O3 168.65(19) 70 70
O3 Cu3 O3 89.35(18) . 70
O5 Cu3 O11 95.90(17) . .
O5 Cu3 O11 95.90(17) 70 .
O3 Cu3 O11 95.44(16) . .
O3 Cu3 O11 95.44(16) 70 .
O5 Cu3 Cu4 84.45(13) . .
O5 Cu3 Cu4 84.44(13) 70 .
O3 Cu3 Cu4 84.21(13) . .
O3 Cu3 Cu4 84.21(13) 70 .
O11 Cu3 Cu4 179.51(17) . .
O6 Cu4 O6 89.54(19) 70 .
O6 Cu4 O4 168.04(18) 70 70
O6 Cu4 O4 89.25(13) . 70
O6 Cu4 O4 89.25(13) 70 .
O6 Cu4 O4 168.03(18) . .
O4 Cu4 O4 89.46(18) 70 .
O6 Cu4 O12 96.68(16) 70 .
O6 Cu4 O12 96.68(16) . .
O4 Cu4 O12 95.28(15) 70 .
O4 Cu4 O12 95.29(15) . .
O6 Cu4 Cu3 84.45(13) 70 .
O6 Cu4 Cu3 84.45(13) . .
O4 Cu4 Cu3 83.59(12) 70 .
O4 Cu4 Cu3 83.58(12) . .
O12 Cu4 Cu3 178.40(15) . .
C1 O1 Cu1 121.3(4) . .
C1 O2 Cu2 120.5(4) . .
C21 O3 Cu3 123.5(4) . .
C21 O4 Cu4 125.3(4) . .
C22 O5 Cu3 121.7(4) . .
C22 O6 Cu4 121.5(4) . .
C44 O7 Cu1 121.2(4) . 84
C44 O8 Cu2 122.8(4) . 84
O2 C1 O1 128.7(5) . .
O2 C1 C2 116.8(6) . .
O1 C1 C2 114.2(6) . .
C7 C2 C3 116.9(5) . .
C7 C2 C1 120.4(7) . .
C3 C2 C1 122.7(8) . .
C4 C3 C2 121.2(5) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 121.4(5) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C6 C5 C4 116.2(6) . .
C6 C5 C8 123.4(7) . .
C4 C5 C8 120.3(7) . .
C5 C6 C7 123.6(6) . .
C5 C6 H6 118.2 . .
C7 C6 H6 118.2 . .
C6 C7 C2 120.5(5) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
C9 C8 C13 118.9(5) . .
C9 C8 C5 121.2(8) . .
C13 C8 C5 120.0(8) . .
C8 C9 C10 120.7(6) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 115.9(6) . .
C11 C10 C15 125.5(6) . .
C9 C10 C15 118.6(7) . .
C10 C11 C12 128.0(5) . .
C10 C11 H11 116.0 . .
C12 C11 H11 116.0 . .
C13 C12 C11 114.6(5) . .
C13 C12 C14 118.7(6) . .
C11 C12 C14 126.7(6) . .
C12 C13 C8 121.9(6) . .
C12 C13 H13 119.0 . .
C8 C13 H13 119.0 . .
C12 C14 C12 113.5(6) . 54
C12 C14 H14A 108.9 . .
C12 C14 H14A 108.9 54 .
C12 C14 H14B 108.9 . .
C12 C14 H14B 108.9 54 .
H14A C14 H14B 107.7 . .
C16 C15 C20 115.8(5) . .
C16 C15 C10 124.5(7) . .
C20 C15 C10 119.6(8) . .
C15 C16 C17 121.7(5) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C16 C17 C18 120.2(5) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 117.6(5) . .
C19 C18 C21 124.2(7) . .
C17 C18 C21 118.0(8) . .
C18 C19 C20 121.3(5) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C19 C20 C15 123.3(5) . .
C19 C20 H20 118.3 . .
C15 C20 H20 118.3 . .
O4 C21 O3 123.4(6) . .
O4 C21 C18 116.3(6) . .
O3 C21 C18 120.3(6) . .
O5 C22 O6 127.5(5) . .
O5 C22 C23 117.2(7) . .
O6 C22 C23 115.1(7) . .
C28 C23 C24 117.7(6) . .
C28 C23 C22 122.1(7) . .
C24 C23 C22 120.2(8) . .
C25 C24 C23 121.8(6) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C26 C25 C24 119.7(6) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 118.8(5) . .
C25 C26 C29 123.3(8) . .
C27 C26 C29 117.7(8) . .
C26 C27 C28 120.2(6) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C23 C28 C27 121.7(6) . .
C23 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C30 C29 C31 118.1(5) . .
C30 C29 C26 119.6(6) . .
C31 C29 C26 122.2(5) . .
C29 C30 C29 121.2(7) 68 .
C29 C30 H30 119.4 68 .
C29 C30 H30 119.4 . .
C32 C31 C29 122.5(6) . .
C32 C31 H31 118.7 . .
C29 C31 H31 118.7 . .
C31 C32 C31 117.6(8) 68 .
C31 C32 C33 121.1(4) 68 .
C31 C32 C33 121.1(4) . .
C32 C33 C34 111.3(7) . .
C32 C33 H33A 109.4 . .
C34 C33 H33A 109.4 . .
C32 C33 H33B 109.4 . .
C34 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C35 C34 C35 117.6(8) . 68
C35 C34 C33 120.8(4) . .
C35 C34 C33 120.8(4) 68 .
C36 C35 C34 122.2(6) . .
C36 C35 H35 118.9 . .
C34 C35 H35 118.9 . .
C37 C36 C35 117.0(6) . .
C37 C36 C38 121.7(6) . .
C35 C36 C38 121.3(5) . .
C36 C37 C36 123.8(9) 68 .
C36 C37 H37 118.1 68 .
C36 C37 H37 118.1 . .
C43 C38 C39 114.9(6) . .
C43 C38 C36 125.0(7) . .
C39 C38 C36 120.1(7) . .
C38 C39 C40 121.6(6) . .
C38 C39 H39 119.2 . .
C40 C39 H39 119.2 . .
C39 C40 C41 121.3(6) . .
C39 C40 H40 119.4 . .
C41 C40 H40 119.4 . .
C42 C41 C40 118.1(6) . .
C42 C41 C44 124.2(7) . .
C40 C41 C44 117.7(8) . .
C41 C42 C43 118.1(5) . .
C41 C42 H42 121.0 . .
C43 C42 H42 121.0 . .
C38 C43 C42 126.1(6) . .
C38 C43 H43 117.0 . .
C42 C43 H43 117.0 . .
O7 C44 O8 127.5(6) . .
O7 C44 C41 114.5(7) . .
O8 C44 C41 117.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.953(4) 41
Cu1 O7 1.953(4) 83
Cu1 O1 1.956(4) .
Cu1 O1 1.956(4) 57_565
Cu1 O9 2.175(4) .
Cu1 Cu2 2.6270(12) .
Cu2 O2 1.920(4) .
Cu2 O2 1.920(4) 57_565
Cu2 O8 1.936(4) 41
Cu2 O8 1.936(4) 83
Cu2 O10 2.193(5) .
Cu3 O5 1.928(4) .
Cu3 O5 1.928(4) 70
Cu3 O3 1.970(4) .
Cu3 O3 1.970(4) 70
Cu3 O11 2.157(5) .
Cu3 Cu4 2.6343(12) .
Cu4 O6 1.927(4) 70
Cu4 O6 1.927(4) .
Cu4 O4 1.961(4) 70
Cu4 O4 1.961(4) .
Cu4 O12 2.142(4) .
O1 C1 1.279(6) .
O2 C1 1.227(6) .
O3 C21 1.271(6) .
O4 C21 1.246(6) .
O5 C22 1.254(7) .
O6 C22 1.267(7) .
O7 C44 1.229(6) .
O7 Cu1 1.953(4) 84
O8 C44 1.268(6) .
O8 Cu2 1.936(4) 84
C1 C2 1.532(7) .
C2 C7 1.384(7) .
C2 C3 1.400(7) .
C3 C4 1.362(6) .
C3 H3 0.9500 .
C4 C5 1.405(7) .
C4 H4 0.9500 .
C5 C6 1.351(7) .
C5 C8 1.526(7) .
C6 C7 1.365(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.388(7) .
C8 C13 1.434(7) .
C9 C10 1.402(7) .
C9 H9 0.9500 .
C10 C11 1.316(6) .
C10 C15 1.448(7) .
C11 C12 1.427(7) .
C11 H11 0.9500 .
C12 C13 1.333(7) .
C12 C14 1.434(7) .
C13 H13 0.9500 .
C14 C12 1.434(7) 54
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.362(7) .
C15 C20 1.369(6) .
C16 C17 1.369(7) .
C16 H16 0.9500 .
C17 C18 1.407(7) .
C17 H17 0.9500 .
C18 C19 1.321(6) .
C18 C21 1.467(7) .
C19 C20 1.353(6) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C22 C23 1.488(8) .
C23 C28 1.353(6) .
C23 C24 1.401(7) .
C24 C25 1.390(7) .
C24 H24 0.9500 .
C25 C26 1.384(7) .
C25 H25 0.9500 .
C26 C27 1.389(7) .
C26 C29 1.518(7) .
C27 C28 1.406(7) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.379(6) .
C29 C31 1.402(7) .
C30 C29 1.379(6) 68
C30 H30 0.9500 .
C31 C32 1.368(7) .
C31 H31 0.9500 .
C32 C31 1.368(7) 68
C32 C33 1.490(10) .
C33 C34 1.501(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.382(6) .
C34 C35 1.382(6) 68
C35 C36 1.377(7) .
C35 H35 0.9500 .
C36 C37 1.369(8) .
C36 C38 1.415(7) .
C37 C36 1.369(8) 68
C37 H37 0.9500 .
C38 C43 1.357(7) .
C38 C39 1.364(7) .
C39 C40 1.381(7) .
C39 H39 0.9500 .
C40 C41 1.404(7) .
C40 H40 0.9500 .
C41 C42 1.344(7) .
C41 C44 1.506(8) .
C42 C43 1.394(7) .
C42 H42 0.9500 .
C43 H43 0.9500 .
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
_platon_squeeze_void_content
1 -0.017 -0.004 -0.003 241851 94536 ' '
