#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/24/4342458.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_4342458
loop_
_publ_author_name
'Zhang, Shi-Yuan'
'Zhang, Xiaoping'
'Li, Huimin'
'Niu, Zheng'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 Dual-Functionalized Metal-Organic Frameworks Constructed from Hexatopic
 Ligand for Selective CO2 Adsorption.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2310
_journal_paper_doi               10.1021/ic502921j
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C46.5 H66.5 Cu6 N7.5 O44.5 '
_chemical_formula_sum            'C46.5 H66.5 Cu6 N7.5 O44.5'
_chemical_formula_weight         1823.83
_chemical_name_systematic
;
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.027(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.303(3)
_cell_length_b                   16.8527(8)
_cell_length_c                   26.7132(17)
_cell_measurement_temperature    293(2)
_cell_volume                     12740.8(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23797
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.40
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.8530
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         11215
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1193P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                7228
_reflns_number_total             11215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502921j_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4342457--4342458.cif.'
_cod_original_formula_sum        'C46.5 H66.5 Cu6 N7.5 O44.5 '
_cod_database_code               4342458
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O34) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O30)
\\sim Ueq, Uanis(O25) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C18) = Uanis(O10) = Uanis(O9)
Uanis(O34) = Uanis(O28) = Uanis(O15) = Uanis(O33)
Uanis(O30) = Uanis(O29)
3.a Riding coordinates:
 O25(H25A,H25B), O26(H26A,H26B), O27(H27A,H27B), O28(H28A,H28B), O29(H29A,
 H29B), O30(H30A,H30B), O31(H31A,H31B), O34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C21(H21), C23(H23), C30(H30), C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 1.0000 0.36306(7) 0.7500 0.0327(3) Uani 1 d 2 S T P
Cu2 Cu 0.87948(3) 0.44676(5) 0.52183(3) 0.0451(2) Uani 1 d 1 . . .
Cu3 Cu 0.97204(3) 0.17881(5) 0.54207(3) 0.0417(2) Uani 1 d 1 . . .
Cu4 Cu 0.60532(3) 0.66470(5) 0.89744(3) 0.0399(2) Uani 1 d 1 . . .
Cu5 Cu 0.7500 0.7500 0.5000 0.0314(3) Uani 1 d 2 S T P
Cu6 Cu 0.86266(3) 0.73463(5) 0.50613(3) 0.0342(2) Uani 1 d 1 . . .
Cu7 Cu 0.70319(3) 0.59593(4) 0.52951(3) 0.0324(2) Uani 1 d 1 . . .
O1 O 0.95077(16) 0.4445(3) 0.74544(17) 0.0403(11) Uani 1 d 1 . . .
O2 O 0.95480(17) 0.4386(3) 0.66453(17) 0.0473(12) Uani 1 d 1 . . .
O3 O 0.95039(17) 0.6084(3) 0.63023(18) 0.0449(12) Uani 1 d 1 . . .
O4 O 0.90970(17) 0.5390(3) 0.56277(17) 0.0398(11) Uani 1 d 1 . . .
O5 O 0.85732(15) 0.6811(3) 0.56935(16) 0.0359(10) Uani 1 d 1 . . .
O6 O 0.78133(15) 0.6460(3) 0.54995(16) 0.0359(10) Uani 1 d 1 . . .
O7 O 0.75049(15) 0.3066(2) 0.93284(15) 0.0337(10) Uani 1 d 1 . . .
O8 O 0.82373(16) 0.3554(3) 0.94780(17) 0.0378(10) Uani 1 d 1 . . .
O9 O 0.71706(16) 0.4567(3) 0.96976(17) 0.0392(7) Uani 1 d 1 . . .
O10 O 0.65536(16) 0.4116(3) 0.90827(17) 0.0392(7) Uani 1 d 1 . . .
O11 O 0.65546(16) 0.5926(3) 0.88576(17) 0.0427(11) Uani 1 d 1 . . .
O12 O 0.6366(2) 0.5853(4) 0.79938(19) 0.0611(16) Uani 1 d 1 . . .
O13 O 1.18873(16) 0.1438(3) 0.59005(16) 0.0358(10) Uani 1 d 1 . . .
O14 O 1.12062(15) 0.2009(3) 0.54853(16) 0.0340(10) Uani 1 d 1 . . .
O15 O 1.0330(2) 0.1748(4) 0.5934(2) 0.0652(8) Uani 1 d 1 . . .
O16 O 1.04828(16) 0.2992(3) 0.57433(17) 0.0401(11) Uani 1 d 1 . . .
O17 O 1.01784(16) 0.2947(3) 0.66903(17) 0.0448(12) Uani 1 d 1 . . .
O18 O 1.04992(15) 0.2852(3) 0.75268(16) 0.0386(11) Uani 1 d 1 . . .
O19 O 1.28143(16) 0.4971(3) 0.93376(16) 0.0371(10) Uani 1 d 1 . . .
O20 O 1.35793(18) 0.4723(3) 0.9654(2) 0.0549(14) Uani 1 d 1 . . .
O21 O 1.35926(16) 0.3265(3) 1.02859(17) 0.0429(11) Uani 1 d 1 . . .
O22 O 1.41467(16) 0.3101(3) 0.98490(17) 0.0428(11) Uani 1 d 1 . . .
O23 O 1.36541(17) 0.1503(3) 0.98074(18) 0.0424(11) Uani 1 d 1 . . .
O24 O 1.3528(2) 0.1042(3) 0.89983(19) 0.0573(15) Uani 1 d 1 . . .
O25 O 0.8996(2) 0.3760(3) 0.58051(19) 0.0566(14) Uani 1 d 1 . U .
H25A H 0.9104 0.3332 0.5717 0.085 Uiso 1 d 1 R . .
H25B H 0.9154 0.3979 0.6084 0.085 Uiso 1 d 1 R . .
O26 O 0.87605(17) 0.5136(3) 0.46119(17) 0.0449(12) Uani 1 d 1 . . .
H26A H 0.8591 0.5535 0.4625 0.067 Uiso 1 d 1 R . .
H26B H 0.8656 0.4786 0.4383 0.067 Uiso 1 d 1 R . .
O27 O 0.8023(2) 0.4521(4) 0.5239(3) 0.0720(17) Uani 1 d 1 . U .
H27A H 0.7781 0.4530 0.4983 0.108 Uiso 1 d 1 R . .
H27B H 0.8065 0.4100 0.5424 0.108 Uiso 1 d 1 R . .
O28 O 1.0023(2) 0.1278(4) 0.4926(2) 0.0652(8) Uani 1 d 1 . U .
H28A H 0.9890 0.0985 0.4668 0.098 Uiso 1 d 1 R . .
H28B H 1.0320 0.1211 0.5046 0.098 Uiso 1 d 1 R . .
O29 O 0.5704(2) 0.6604(4) 0.8233(2) 0.0707(12) Uani 1 d 1 . . .
H29A H 0.5660 0.7076 0.8126 0.106 Uiso 1 d 1 R . .
H29B H 0.5921 0.6342 0.8146 0.106 Uiso 1 d 1 R . .
O30 O 0.6600(2) 0.7662(4) 0.8844(2) 0.0707(12) Uani 1 d 1 . U .
H30A H 0.6330 0.7886 0.8719 0.106 Uiso 1 d 1 R . .
H30B H 0.6718 0.7741 0.9173 0.106 Uiso 1 d 1 R . .
O31 O 0.92262(15) 0.6777(3) 0.51240(16) 0.0374(10) Uani 1 d 1 . . .
H31A H 0.9245 0.6320 0.5266 0.056 Uiso 1 d 1 R . .
H31B H 0.9340 0.6795 0.4857 0.056 Uiso 1 d 1 R . .
O32 O 0.68903(14) 0.6951(2) 0.49046(16) 0.0305(9) Uani 1 d 1 . . .
O33 O 0.9424(2) 0.2356(4) 0.5884(2) 0.0652(8) Uani 1 d 1 . . .
O34 O 0.9401(2) 0.0614(4) 0.5695(2) 0.0652(8) Uani 1 d 1 . U .
H34A H 0.9141 0.0456 0.5752 0.098 Uiso 1 d 1 R . .
H34B H 0.9523 0.0292 0.5519 0.098 Uiso 1 d 1 R . .
N1 N 0.7809(2) 0.5294(3) 0.7303(2) 0.0406(13) Uani 1 d 1 . . .
N2 N 0.7983(2) 0.4940(4) 0.7722(2) 0.0437(14) Uani 1 d 1 . . .
N3 N 1.2236(2) 0.2359(4) 0.7715(2) 0.0401(13) Uani 1 d 1 . . .
N4 N 1.2232(2) 0.2914(4) 0.8023(2) 0.0424(14) Uani 1 d 1 . . .
C1 C 0.9349(2) 0.4603(4) 0.6987(3) 0.0411(16) Uani 1 d 1 . . .
C2 C 0.8898(2) 0.5050(4) 0.6828(3) 0.0374(15) Uani 1 d 1 . . .
C3 C 0.8577(2) 0.4958(4) 0.7119(2) 0.0400(16) Uani 1 d 1 . . .
H3 H 0.8653 0.4638 0.7413 0.048 Uiso 1 calc 1 R . .
C4 C 0.8138(2) 0.5341(4) 0.6979(2) 0.0364(15) Uani 1 d 1 . . .
C5 C 0.8019(2) 0.5789(4) 0.6538(2) 0.0367(15) Uani 1 d 1 . . .
H5 H 0.7724 0.6031 0.6438 0.044 Uiso 1 calc 1 R . .
C6 C 0.8341(2) 0.5885(4) 0.6235(2) 0.0364(15) Uani 1 d 1 . . .
C7 C 0.8224(2) 0.6425(4) 0.5768(2) 0.0347(14) Uani 1 d 1 . . .
C8 C 0.8782(2) 0.5522(4) 0.6381(2) 0.0349(14) Uani 1 d 1 . . .
C9 C 0.9155(3) 0.5674(4) 0.6079(3) 0.0398(16) Uani 1 d 1 . . .
C10 C 0.7807(2) 0.3558(4) 0.9252(2) 0.0350(14) Uani 1 d 1 . . .
C11 C 0.7624(2) 0.4190(4) 0.8846(2) 0.0356(15) Uani 1 d 1 . . .
C12 C 0.7867(2) 0.4326(4) 0.8470(2) 0.0372(15) Uani 1 d 1 . . .
H12 H 0.8145 0.4052 0.8484 0.045 Uiso 1 calc 1 R . .
C13 C 0.7697(2) 0.4866(4) 0.8077(2) 0.0381(15) Uani 1 d 1 . . .
C14 C 0.7293(3) 0.5299(4) 0.8065(3) 0.0427(16) Uani 1 d 1 . . .
H14 H 0.7180 0.5663 0.7800 0.051 Uiso 1 calc 1 R . .
C15 C 0.7056(2) 0.5194(4) 0.8444(3) 0.0391(15) Uani 1 d 1 . . .
C16 C 0.6620(3) 0.5699(4) 0.8431(3) 0.0426(16) Uani 1 d 1 . . .
C17 C 0.7216(2) 0.4632(4) 0.8834(2) 0.0351(15) Uani 1 d 1 . . .
C18 C 0.6946(2) 0.4435(4) 0.9230(3) 0.0392(7) Uani 1 d 1 . U .
C19 C 1.1519(2) 0.1826(4) 0.5884(2) 0.0335(14) Uani 1 d 1 . . .
C20 C 1.1454(2) 0.2080(4) 0.6401(2) 0.0335(14) Uani 1 d 1 . . .
C21 C 1.1847(2) 0.2072(4) 0.6824(2) 0.0366(15) Uani 1 d 1 . . .
H21 H 1.2135 0.1888 0.6786 0.044 Uiso 1 calc 1 R . .
C22 C 1.1812(2) 0.2339(4) 0.7307(3) 0.0383(15) Uani 1 d 1 . . .
C23 C 1.1378(2) 0.2561(4) 0.7378(2) 0.0379(15) Uani 1 d 1 . . .
H23 H 1.1353 0.2725 0.7702 0.045 Uiso 1 calc 1 R . .
C24 C 1.0976(2) 0.2538(4) 0.6956(2) 0.0355(14) Uani 1 d 1 . . .
C25 C 1.0508(2) 0.2780(4) 0.7054(2) 0.0341(14) Uani 1 d 1 . . .
C26 C 1.1016(2) 0.2336(4) 0.6461(3) 0.0363(15) Uani 1 d 1 . . .
C27 C 1.0578(2) 0.2384(4) 0.6004(2) 0.0362(15) Uani 1 d 1 . U .
C28 C 1.3173(3) 0.4531(4) 0.9412(2) 0.0391(16) Uani 1 d 1 . . .
C29 C 1.3077(2) 0.3718(4) 0.9177(3) 0.0366(15) Uani 1 d 1 . . .
C30 C 1.2712(2) 0.3647(4) 0.8732(3) 0.0406(16) Uani 1 d 1 . . .
H30 H 1.2520 0.4081 0.8609 0.049 Uiso 1 calc 1 R . .
C31 C 1.2632(2) 0.2929(4) 0.8468(3) 0.0412(16) Uani 1 d 1 . . .
C32 C 1.2907(2) 0.2274(4) 0.8662(3) 0.0417(16) Uani 1 d 1 . . .
H32 H 1.2851 0.1793 0.8486 0.050 Uiso 1 calc 1 R . .
C33 C 1.3263(2) 0.2332(4) 0.9113(2) 0.0378(15) Uani 1 d 1 . . .
C34 C 1.3508(2) 0.1564(4) 0.9318(3) 0.0394(16) Uani 1 d 1 . . .
C35 C 1.3356(2) 0.3051(4) 0.9378(3) 0.0405(16) Uani 1 d 1 . . .
C36 C 1.3729(2) 0.3139(4) 0.9884(3) 0.0386(15) Uani 1 d 1 . . .
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
O1 Cu1 O1 91.8(3) 2_756 .
O18 Cu1 O1 177.6(2) . .
O18 Cu1 O1 177.6(2) 2_756 2_756
O18 Cu1 O1 86.3(2) . 2_756
O18 Cu1 O1 86.3(2) 2_756 .
O18 Cu1 O18 95.6(3) 2_756 .
O4 Cu2 O27 105.1(2) . .
O23 Cu2 O4 165.9(2) 8_455 .
O23 Cu2 O26 93.4(2) 8_455 .
O23 Cu2 O27 88.9(2) 8_455 .
O25 Cu2 O4 92.2(2) . .
O25 Cu2 O23 85.1(2) . 8_455
O25 Cu2 O26 165.0(2) . .
O25 Cu2 O27 95.7(3) . .
O26 Cu2 O4 85.68(19) . .
O26 Cu2 O27 99.2(2) . .
O15 Cu3 O22 173.0(2) . 8_455
O15 Cu3 O28 88.1(2) . .
O15 Cu3 O34 96.7(2) . .
O22 Cu3 O28 87.9(2) 8_455 .
O22 Cu3 O34 89.6(2) 8_455 .
O28 Cu3 O34 97.2(2) . .
O33 Cu3 O15 92.8(2) . .
O33 Cu3 O22 90.8(2) . 8_455
O33 Cu3 O28 176.2(3) . .
O33 Cu3 O34 86.4(2) . .
O11 Cu4 O30 82.3(2) . .
O21 Cu4 O11 89.14(19) 5_767 .
O21 Cu4 O30 84.0(2) 5_767 .
O29 Cu4 O11 91.8(2) . .
O29 Cu4 O21 177.8(3) . 5_767
O29 Cu4 O30 94.1(2) . .
O33 Cu4 O11 177.8(2) 4_656 .
O33 Cu4 O21 88.7(2) 4_656 5_767
O33 Cu4 O29 90.4(3) 4_656 .
O33 Cu4 O30 97.4(2) 4_656 .
O6 Cu5 O6 179.999(2) 7_666 .
O7 Cu5 O6 93.61(16) 6_565 .
O7 Cu5 O6 86.39(16) 4_656 .
O7 Cu5 O6 93.61(16) 4_656 7_666
O7 Cu5 O6 86.39(16) 6_565 7_666
O7 Cu5 O7 180.00(11) 6_565 4_656
O32 Cu5 O6 94.14(16) . 7_666
O32 Cu5 O6 85.86(16) . .
O32 Cu5 O6 85.86(16) 7_666 7_666
O32 Cu5 O6 94.14(16) 7_666 .
O32 Cu5 O7 96.93(17) . 4_656
O32 Cu5 O7 83.07(17) 7_666 4_656
O32 Cu5 O7 83.07(17) . 6_565
O32 Cu5 O7 96.93(17) 7_666 6_565
O32 Cu5 O32 180.0 7_666 .
O5 Cu6 O8 98.44(18) . 6_565
O5 Cu6 O14 168.42(18) . 5_766
O5 Cu6 O31 88.36(18) . .
O14 Cu6 O8 92.14(17) 5_766 6_565
O31 Cu6 O8 90.67(17) . 6_565
O31 Cu6 O14 86.80(18) . 5_766
O32 Cu6 O5 90.14(18) 7_666 .
O32 Cu6 O8 100.43(17) 7_666 6_565
O32 Cu6 O14 92.58(17) 7_666 5_766
O32 Cu6 O31 168.90(18) 7_666 .
O9 Cu7 O6 87.51(17) 6_565 .
O13 Cu7 O6 93.80(17) 3_455 .
O13 Cu7 O9 177.5(2) 3_455 6_565
O13 Cu7 O32 91.57(18) 3_455 .
O19 Cu7 O6 96.10(17) 2_756 .
O19 Cu7 O9 87.32(19) 2_756 6_565
O19 Cu7 O13 90.43(19) 2_756 3_455
O19 Cu7 O32 177.84(19) 2_756 .
O32 Cu7 O6 82.94(16) . .
O32 Cu7 O9 90.70(18) . 6_565
C1 O1 Cu1 106.8(4) . .
C9 O4 Cu2 139.0(5) . .
C7 O5 Cu6 128.3(4) . .
Cu5 O6 Cu7 85.38(14) . .
C7 O6 Cu5 124.7(4) . .
C7 O6 Cu7 149.0(4) . .
C10 O7 Cu5 127.8(4) . 4_646
C10 O8 Cu6 127.1(4) . 6_566
C18 O9 Cu7 123.9(4) . 6_566
C16 O11 Cu4 128.0(4) . .
C19 O13 Cu7 123.8(4) . 3_545
C19 O14 Cu6 119.7(4) . 5_766
C27 O15 Cu3 117.0(5) . .
C25 O18 Cu1 103.6(4) . .
C28 O19 Cu7 110.7(4) . 2_756
C36 O21 Cu4 131.6(4) . 5_767
C36 O22 Cu3 126.3(4) . 8_556
C34 O23 Cu2 127.7(4) . 8_556
Cu2 O25 H25A 110.9 . .
Cu2 O25 H25B 115.0 . .
H25A O25 H25B 117.0 . .
Cu2 O26 H26A 109.3 . .
Cu2 O26 H26B 97.5 . .
H26A O26 H26B 118.5 . .
Cu2 O27 H27A 127.5 . .
Cu2 O27 H27B 89.3 . .
H27A O27 H27B 116.4 . .
Cu3 O28 H28A 127.0 . .
Cu3 O28 H28B 113.4 . .
H28A O28 H28B 115.8 . .
Cu4 O29 H29A 107.3 . .
Cu4 O29 H29B 93.8 . .
H29A O29 H29B 117.0 . .
Cu4 O30 H30A 77.9 . .
Cu4 O30 H30B 93.9 . .
H30A O30 H30B 114.3 . .
Cu6 O31 H31A 115.4 . .
Cu6 O31 H31B 116.2 . .
H31A O31 H31B 113.9 . .
Cu6 O32 Cu5 113.6(2) 7_666 .
Cu6 O32 Cu7 123.7(2) 7_666 .
Cu7 O32 Cu5 105.81(18) . .
Cu3 O33 Cu4 106.5(3) . 4_646
Cu3 O34 H34A 138.6 . .
Cu3 O34 H34B 96.0 . .
H34A O34 H34B 114.7 . .
N2 N1 C4 112.3(6) . .
N1 N2 C13 117.5(6) . .
N4 N3 C22 111.5(6) . .
N3 N4 C31 114.3(5) . .
O1 C1 O2 122.9(6) . .
O1 C1 C2 118.0(6) . .
O2 C1 C2 119.1(6) . .
C3 C2 C1 118.1(6) . .
C3 C2 C8 119.7(6) . .
C8 C2 C1 122.2(6) . .
C2 C3 H3 119.6 . .
C2 C3 C4 120.8(6) . .
C4 C3 H3 119.6 . .
C3 C4 N1 121.2(6) . .
C5 C4 N1 119.0(6) . .
C5 C4 C3 119.8(6) . .
C4 C5 H5 120.0 . .
C4 C5 C6 120.1(6) . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.3(6) . .
C8 C6 C5 120.2(6) . .
C8 C6 C7 119.4(6) . .
O5 C7 C6 114.8(6) . .
O6 C7 O5 126.0(6) . .
O6 C7 C6 119.1(6) . .
C2 C8 C9 119.5(6) . .
C6 C8 C2 119.4(6) . .
C6 C8 C9 120.9(6) . .
O3 C9 O4 123.7(7) . .
O3 C9 C8 116.5(6) . .
O4 C9 C8 119.9(6) . .
O7 C10 C11 116.4(6) . .
O8 C10 O7 125.3(6) . .
O8 C10 C11 118.3(6) . .
C12 C11 C10 118.8(6) . .
C12 C11 C17 119.2(6) . .
C17 C11 C10 122.0(6) . .
C11 C12 H12 119.8 . .
C13 C12 C11 120.4(6) . .
C13 C12 H12 119.8 . .
C12 C13 N2 113.9(6) . .
C12 C13 C14 120.2(6) . .
C14 C13 N2 125.9(6) . .
C13 C14 H14 119.9 . .
C15 C14 C13 120.3(6) . .
C15 C14 H14 119.9 . .
C14 C15 C16 119.2(6) . .
C14 C15 C17 120.1(7) . .
C17 C15 C16 120.8(6) . .
O11 C16 C15 118.0(6) . .
O12 C16 O11 126.3(7) . .
O12 C16 C15 115.7(6) . .
C11 C17 C18 117.7(6) . .
C15 C17 C11 119.8(6) . .
C15 C17 C18 122.4(6) . .
O9 C18 C17 114.7(6) . .
O10 C18 O9 126.1(6) . .
O10 C18 C17 119.0(6) . .
O13 C19 C20 115.4(5) . .
O14 C19 O13 126.5(6) . .
O14 C19 C20 118.2(6) . .
C21 C20 C19 118.1(6) . .
C21 C20 C26 120.0(6) . .
C26 C20 C19 121.9(5) . .
C20 C21 H21 119.7 . .
C20 C21 C22 120.5(6) . .
C22 C21 H21 119.7 . .
C21 C22 N3 117.2(6) . .
C23 C22 N3 122.6(6) . .
C23 C22 C21 120.2(6) . .
C22 C23 H23 120.2 . .
C22 C23 C24 119.5(6) . .
C24 C23 H23 120.2 . .
C23 C24 C25 117.5(6) . .
C26 C24 C23 120.4(6) . .
C26 C24 C25 122.0(6) . .
O17 C25 O18 123.6(6) . .
O17 C25 C24 119.5(6) . .
O18 C25 C24 116.6(5) . .
C20 C26 C27 122.1(6) . .
C24 C26 C20 119.1(6) . .
C24 C26 C27 118.8(6) . .
O15 C27 C26 113.5(6) . .
O16 C27 O15 125.3(6) . .
O16 C27 C26 121.2(6) . .
O19 C28 C29 114.4(6) . .
O20 C28 O19 125.3(6) . .
O20 C28 C29 120.3(6) . .
C30 C29 C28 117.2(6) . .
C30 C29 C35 120.1(6) . .
C35 C29 C28 122.7(6) . .
C29 C30 H30 119.9 . .
C29 C30 C31 120.2(6) . .
C31 C30 H30 119.9 . .
C30 C31 N4 115.4(6) . .
C32 C31 N4 124.4(6) . .
C32 C31 C30 120.0(6) . .
C31 C32 H32 119.8 . .
C33 C32 C31 120.3(7) . .
C33 C32 H32 119.8 . .
C32 C33 C34 116.0(6) . .
C32 C33 C35 120.7(6) . .
C35 C33 C34 123.1(6) . .
O23 C34 C33 116.4(6) . .
O24 C34 O23 126.1(6) . .
O24 C34 C33 117.4(6) . .
C29 C35 C36 118.4(6) . .
C33 C35 C29 118.7(6) . .
C33 C35 C36 122.9(6) . .
O21 C36 C35 117.8(6) . .
O22 C36 O21 127.2(6) . .
O22 C36 C35 114.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.971(5) 2_756
Cu1 O1 1.972(5) .
Cu1 O18 1.952(5) 2_756
Cu1 O18 1.953(5) .
Cu2 O4 1.974(5) .
Cu2 O23 1.953(5) 8_455
Cu2 O25 1.936(5) .
Cu2 O26 1.954(5) .
Cu2 O27 2.278(6) .
Cu3 O15 1.951(6) .
Cu3 O22 1.965(4) 8_455
Cu3 O28 1.970(6) .
Cu3 O33 1.939(6) .
Cu3 O34 2.383(6) .
Cu4 O11 1.993(5) .
Cu4 O21 1.985(4) 5_767
Cu4 O29 1.980(6) .
Cu4 O30 2.431(7) .
Cu4 O33 1.949(6) 4_656
Cu5 O6 2.249(4) .
Cu5 O6 2.249(4) 7_666
Cu5 O7 2.035(4) 6_565
Cu5 O7 2.035(4) 4_656
Cu5 O32 1.969(4) 7_666
Cu5 O32 1.969(4) .
Cu6 O5 1.956(4) .
Cu6 O8 2.260(4) 6_565
Cu6 O14 1.981(4) 5_766
Cu6 O31 1.970(4) .
Cu6 O32 1.943(4) 7_666
Cu7 O6 2.367(4) .
Cu7 O9 1.958(4) 6_565
Cu7 O13 1.949(4) 3_455
Cu7 O19 1.927(4) 2_756
Cu7 O32 1.957(4) .
O1 C1 1.244(8) .
O2 C1 1.258(8) .
O3 C9 1.250(8) .
O4 C9 1.266(8) .
O5 C7 1.270(8) .
O6 C7 1.234(8) .
O7 Cu5 2.035(4) 4_646
O7 C10 1.267(8) .
O8 Cu6 2.260(4) 6_566
O8 C10 1.250(8) .
O9 Cu7 1.958(4) 6_566
O9 C18 1.272(8) .
O10 C18 1.238(8) .
O11 C16 1.263(8) .
O12 C16 1.239(8) .
O13 Cu7 1.949(4) 3_545
O13 C19 1.252(8) .
O14 Cu6 1.981(4) 5_766
O14 C19 1.250(7) .
O15 C27 1.281(9) .
O16 C27 1.229(8) .
O17 C25 1.213(7) .
O18 C25 1.276(8) .
O19 Cu7 1.927(4) 2_756
O19 C28 1.258(8) .
O20 C28 1.242(8) .
O21 Cu4 1.985(4) 5_767
O21 C36 1.256(9) .
O22 Cu3 1.965(4) 8_556
O22 C36 1.254(8) .
O23 Cu2 1.953(5) 8_556
O23 C34 1.269(8) .
O24 C34 1.239(8) .
O25 H25A 0.8454 .
O25 H25B 0.8543 .
O26 H26A 0.8426 .
O26 H26B 0.8476 .
O27 H27A 0.8500 .
O27 H27B 0.8558 .
O28 H28A 0.8551 .
O28 H28B 0.8524 .
O29 H29A 0.8451 .
O29 H29B 0.8534 .
O30 H30A 0.8624 .
O30 H30B 0.8658 .
O31 H31A 0.8543 .
O31 H31B 0.8623 .
O32 Cu6 1.943(4) 7_666
O33 Cu4 1.949(6) 4_646
O34 H34A 0.8576 .
O34 H34B 0.8550 .
N1 N2 1.253(8) .
N1 C4 1.454(9) .
N2 C13 1.426(9) .
N3 N4 1.247(8) .
N3 C22 1.426(8) .
N4 C31 1.439(9) .
C1 C2 1.484(9) .
C2 C3 1.374(10) .
C2 C8 1.402(9) .
C3 H3 0.9300 .
C3 C4 1.403(9) .
C4 C5 1.366(9) .
C5 H5 0.9300 .
C5 C6 1.401(9) .
C6 C7 1.510(9) .
C6 C8 1.391(9) .
C8 C9 1.541(10) .
C10 C11 1.515(9) .
C11 C12 1.392(9) .
C11 C17 1.402(9) .
C12 H12 0.9300 .
C12 C13 1.382(9) .
C13 C14 1.384(10) .
C14 H14 0.9300 .
C14 C15 1.380(10) .
C15 C16 1.529(10) .
C15 C17 1.395(9) .
C17 C18 1.513(9) .
C19 C20 1.505(9) .
C20 C21 1.388(9) .
C20 C26 1.403(9) .
C21 H21 0.9300 .
C21 C22 1.393(9) .
C22 C23 1.387(10) .
C23 H23 0.9300 .
C23 C24 1.404(9) .
C24 C25 1.515(9) .
C24 C26 1.401(9) .
C26 C27 1.527(9) .
C28 C29 1.504(9) .
C29 C30 1.383(9) .
C29 C35 1.412(10) .
C30 H30 0.9300 .
C30 C31 1.389(10) .
C31 C32 1.384(10) .
C32 H32 0.9300 .
C32 C33 1.378(9) .
C33 C34 1.513(9) .
C33 C35 1.394(10) .
C35 C36 1.508(9) .
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_4
Cu1 O1 C1 O2 -12.9(8) . .
Cu1 O1 C1 C2 165.4(5) . .
Cu1 O18 C25 O17 -22.1(8) . .
Cu1 O18 C25 C24 152.6(5) . .
Cu2 O4 C9 O3 150.5(5) . .
Cu2 O4 C9 C8 -29.6(10) . .
Cu2 O23 C34 O24 -17.7(11) 8_556 .
Cu2 O23 C34 C33 158.5(5) 8_556 .
Cu3 O15 C27 O16 -6.9(9) . .
Cu3 O15 C27 C26 172.2(4) . .
Cu3 O22 C36 O21 1.0(10) 8_556 .
Cu3 O22 C36 C35 178.7(4) 8_556 .
Cu4 O11 C16 O12 -3.8(11) . .
Cu4 O11 C16 C15 175.1(4) . .
Cu4 O21 C36 O22 -6.5(11) 5_767 .
Cu4 O21 C36 C35 175.8(4) 5_767 .
Cu5 O6 C7 O5 -24.3(9) . .
Cu5 O6 C7 C6 155.3(4) . .
Cu5 O7 C10 O8 32.2(9) 4_646 .
Cu5 O7 C10 C11 -149.0(4) 4_646 .
Cu6 O5 C7 O6 -17.9(10) . .
Cu6 O5 C7 C6 162.5(4) . .
Cu6 O8 C10 O7 2.9(9) 6_566 .
Cu6 O8 C10 C11 -175.9(4) 6_566 .
Cu6 O14 C19 O13 -59.2(8) 5_766 .
Cu6 O14 C19 C20 121.6(5) 5_766 .
Cu7 O6 C7 O5 171.3(5) . .
Cu7 O6 C7 C6 -9.0(12) . .
Cu7 O9 C18 O10 17.6(10) 6_566 .
Cu7 O9 C18 C17 -156.8(4) 6_566 .
Cu7 O13 C19 O14 -4.7(9) 3_545 .
Cu7 O13 C19 C20 174.5(4) 3_545 .
Cu7 O19 C28 O20 -5.3(9) 2_756 .
Cu7 O19 C28 C29 175.0(4) 2_756 .
O1 Cu1 O1 C1 88.8(5) 2_756 .
O1 Cu1 O18 C25 -86.4(4) 2_756 .
O1 Cu1 O18 C25 -47(5) . .
O1 C1 C2 C3 -29.2(10) . .
O1 C1 C2 C8 154.2(6) . .
O2 C1 C2 C3 149.2(7) . .
O2 C1 C2 C8 -27.4(10) . .
O6 Cu5 O6 Cu7 47(32) 7_666 .
O6 Cu5 O6 C7 -125(32) 7_666 .
O6 Cu5 O32 Cu6 138.0(2) . 7_666
O6 Cu5 O32 Cu6 -42.0(2) 7_666 7_666
O6 Cu5 O32 Cu7 179.07(19) 7_666 .
O6 Cu5 O32 Cu7 -0.93(19) . .
O6 Cu7 O32 Cu5 0.89(18) . .
O6 Cu7 O32 Cu6 -132.7(3) . 7_666
O7 Cu5 O6 Cu7 97.97(16) 4_656 .
O7 Cu5 O6 Cu7 -82.03(16) 6_565 .
O7 Cu5 O6 C7 -74.0(5) 4_656 .
O7 Cu5 O6 C7 106.0(5) 6_565 .
O7 Cu5 O32 Cu6 -127.9(2) 6_565 7_666
O7 Cu5 O32 Cu6 52.1(2) 4_656 7_666
O7 Cu5 O32 Cu7 -86.8(2) 4_656 .
O7 Cu5 O32 Cu7 93.2(2) 6_565 .
O7 C10 C11 C12 -131.2(7) . .
O7 C10 C11 C17 47.7(8) . .
O8 Cu6 O5 C7 -38.3(5) 6_565 .
O8 C10 C11 C12 47.7(9) . .
O8 C10 C11 C17 -133.4(7) . .
O9 Cu7 O6 Cu5 90.26(17) 6_565 .
O9 Cu7 O6 C7 -102.6(8) 6_565 .
O9 Cu7 O32 Cu5 -86.5(2) 6_565 .
O9 Cu7 O32 Cu6 139.9(3) 6_565 7_666
O13 Cu7 O6 Cu5 -91.86(16) 3_455 .
O13 Cu7 O6 C7 75.3(8) 3_455 .
O13 Cu7 O32 Cu5 94.5(2) 3_455 .
O13 Cu7 O32 Cu6 -39.0(3) 3_455 7_666
O13 C19 C20 C21 17.8(9) . .
O13 C19 C20 C26 -163.6(6) . .
O14 Cu6 O5 C7 165.9(8) 5_766 .
O14 C19 C20 C21 -162.9(6) . .
O14 C19 C20 C26 15.7(9) . .
O15 Cu3 O33 Cu4 -114.7(3) . 4_646
O18 Cu1 O1 C1 -92.7(5) 2_756 .
O18 Cu1 O1 C1 50(5) . .
O18 Cu1 O18 C25 95.1(4) 2_756 .
O19 Cu7 O6 Cu5 177.30(16) 2_756 .
O19 Cu7 O6 C7 -15.6(8) 2_756 .
O19 Cu7 O32 Cu5 -63(5) 2_756 .
O19 Cu7 O32 Cu6 163(5) 2_756 7_666
O19 C28 C29 C30 30.0(9) . .
O19 C28 C29 C35 -153.1(6) . .
O20 C28 C29 C30 -149.7(7) . .
O20 C28 C29 C35 27.2(10) . .
O21 Cu4 O11 C16 -167.2(6) 5_767 .
O22 Cu3 O15 C27 44(2) 8_455 .
O22 Cu3 O33 Cu4 71.3(3) 8_455 4_646
O23 Cu2 O4 C9 -118.2(9) 8_455 .
O25 Cu2 O4 C9 -39.7(7) . .
O26 Cu2 O4 C9 155.2(7) . .
O27 Cu2 O4 C9 56.8(7) . .
O28 Cu3 O15 C27 99.1(5) . .
O28 Cu3 O33 Cu4 142(4) . 4_646
O29 Cu4 O11 C16 10.8(6) . .
O30 Cu4 O11 C16 -83.1(6) . .
O31 Cu6 O5 C7 -128.8(5) . .
O32 Cu5 O6 Cu7 -179.26(15) 7_666 .
O32 Cu5 O6 Cu7 0.74(15) . .
O32 Cu5 O6 C7 8.8(5) 7_666 .
O32 Cu5 O6 C7 -171.2(5) . .
O32 Cu5 O32 Cu6 -116(20) 7_666 7_666
O32 Cu5 O32 Cu7 105(20) 7_666 .
O32 Cu6 O5 C7 62.2(5) 7_666 .
O32 Cu7 O6 Cu5 -0.75(15) . .
O32 Cu7 O6 C7 166.4(8) . .
O33 Cu3 O15 C27 -77.2(5) . .
O33 Cu4 O11 C16 -167(6) 4_656 .
O34 Cu3 O15 C27 -163.8(5) . .
O34 Cu3 O33 Cu4 -18.2(3) . 4_646
N1 N2 C13 C12 166.4(6) . .
N1 N2 C13 C14 -16.3(11) . .
N1 C4 C5 C6 176.0(6) . .
N2 N1 C4 C3 5.4(9) . .
N2 N1 C4 C5 -172.5(6) . .
N2 C13 C14 C15 -177.4(7) . .
N3 N4 C31 C30 161.6(7) . .
N3 N4 C31 C32 -23.6(10) . .
N3 C22 C23 C24 179.0(6) . .
N4 N3 C22 C21 147.7(6) . .
N4 N3 C22 C23 -33.0(9) . .
N4 C31 C32 C33 -175.1(7) . .
C1 C2 C3 C4 -177.7(6) . .
C1 C2 C8 C6 175.9(6) . .
C1 C2 C8 C9 -8.0(10) . .
C2 C3 C4 N1 -175.6(6) . .
C2 C3 C4 C5 2.3(10) . .
C2 C8 C9 O3 -67.2(8) . .
C2 C8 C9 O4 112.9(7) . .
C3 C2 C8 C6 -0.7(10) . .
C3 C2 C8 C9 175.5(6) . .
C3 C4 C5 C6 -1.9(10) . .
C4 N1 N2 C13 179.1(6) . .
C4 C5 C6 C7 -175.7(6) . .
C4 C5 C6 C8 0.2(10) . .
C5 C6 C7 O5 143.1(6) . .
C5 C6 C7 O6 -36.6(9) . .
C5 C6 C8 C2 1.1(10) . .
C5 C6 C8 C9 -175.0(6) . .
C6 C8 C9 O3 108.8(7) . .
C6 C8 C9 O4 -71.0(9) . .
C7 C6 C8 C2 177.1(6) . .
C7 C6 C8 C9 1.0(9) . .
C8 C2 C3 C4 -1.0(10) . .
C8 C6 C7 O5 -32.9(9) . .
C8 C6 C7 O6 147.4(6) . .
C10 C11 C12 C13 176.4(6) . .
C10 C11 C17 C15 -178.5(6) . .
C10 C11 C17 C18 -2.4(9) . .
C11 C12 C13 N2 180.0(6) . .
C11 C12 C13 C14 2.5(10) . .
C11 C17 C18 O9 64.5(8) . .
C11 C17 C18 O10 -110.3(7) . .
C12 C11 C17 C15 0.5(9) . .
C12 C11 C17 C18 176.5(6) . .
C12 C13 C14 C15 -0.2(11) . .
C13 C14 C15 C16 178.1(6) . .
C13 C14 C15 C17 -1.9(11) . .
C14 C15 C16 O11 -143.2(7) . .
C14 C15 C16 O12 35.9(10) . .
C14 C15 C17 C11 1.7(10) . .
C14 C15 C17 C18 -174.1(6) . .
C15 C17 C18 O9 -119.6(7) . .
C15 C17 C18 O10 65.6(9) . .
C16 C15 C17 C11 -178.3(6) . .
C16 C15 C17 C18 5.9(10) . .
C17 C11 C12 C13 -2.6(10) . .
C17 C15 C16 O11 36.8(10) . .
C17 C15 C16 O12 -144.1(7) . .
C19 C20 C21 C22 176.8(6) . .
C19 C20 C26 C24 177.8(6) . .
C19 C20 C26 C27 -0.8(10) . .
C20 C21 C22 N3 -176.2(6) . .
C20 C21 C22 C23 4.6(10) . .
C20 C26 C27 O15 91.1(8) . .
C20 C26 C27 O16 -89.8(8) . .
C21 C20 C26 C24 -3.7(10) . .
C21 C20 C26 C27 177.7(6) . .
C21 C22 C23 C24 -1.8(10) . .
C22 N3 N4 C31 175.1(6) . .
C22 C23 C24 C25 179.5(6) . .
C22 C23 C24 C26 -3.7(10) . .
C23 C24 C25 O17 162.9(6) . .
C23 C24 C25 O18 -12.0(9) . .
C23 C24 C26 C20 6.4(10) . .
C23 C24 C26 C27 -174.9(6) . .
C24 C26 C27 O15 -87.6(8) . .
C24 C26 C27 O16 91.6(8) . .
C25 C24 C26 C20 -176.9(6) . .
C25 C24 C26 C27 1.8(10) . .
C26 C20 C21 C22 -1.8(10) . .
C26 C24 C25 O17 -13.9(10) . .
C26 C24 C25 O18 171.2(6) . .
C28 C29 C30 C31 174.1(6) . .
C28 C29 C35 C33 -175.4(7) . .
C28 C29 C35 C36 7.4(10) . .
C29 C30 C31 N4 177.5(6) . .
C29 C30 C31 C32 2.5(11) . .
C29 C35 C36 O21 66.4(9) . .
C29 C35 C36 O22 -111.6(7) . .
C30 C29 C35 C33 1.4(10) . .
C30 C29 C35 C36 -175.8(6) . .
C30 C31 C32 C33 -0.5(11) . .
C31 C32 C33 C34 174.1(7) . .
C31 C32 C33 C35 -1.0(11) . .
C32 C33 C34 O23 -147.2(6) . .
C32 C33 C34 O24 29.3(10) . .
C32 C33 C35 C29 0.5(10) . .
C32 C33 C35 C36 177.6(6) . .
C33 C35 C36 O21 -110.6(8) . .
C33 C35 C36 O22 71.4(9) . .
C34 C33 C35 C29 -174.1(6) . .
C34 C33 C35 C36 2.9(11) . .
C35 C29 C30 C31 -2.9(11) . .
C35 C33 C34 O23 27.7(10) . .
C35 C33 C34 O24 -155.8(7) . .
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 0.000 0.500 0.001 2084 534 ' '
2 0.250 0.250 0.000 37 24 ' '
3 0.500 0.000 -0.007 2084 534 ' '
4 0.750 0.750 0.000 37 24 ' '
5 0.250 0.750 0.500 37 24 ' '
6 0.750 0.250 0.500 37 24 ' '
