#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:32:44 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/65/7226541.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_7226541
loop_
_publ_author_name
'Grzywa, Maciej'
'Denysenko, Dmytro'
'Schaller, Andreas'
'Kalytta-Mewes, Andreas'
'Volkmer, Dirk'
_publ_section_title
;
 Flexible chiral pyrazolate-based metal--organic framework containing
 saddle-type CuI4(pyrazolate)4units
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7883
_journal_paper_doi               10.1039/C6CE01594H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C30 H20 Cu2 N4, CH3OH'
_chemical_formula_sum            'C31 H24 Cu2 N4 O'
_chemical_formula_weight         595.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.2348(6)
_cell_length_b                   18.2348(6)
_cell_length_c                   16.3950(4)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.56
_cell_volume                     4721.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 4.0'
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36249
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_correction_T_min  0.8768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1824
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
6.5 MeOH solvent molecules in the unit cell, confirmed by TG and CHN analyses. 
;
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     801
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+1.1186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                5028
_reflns_number_total             5569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01594h2.cif
_cod_data_source_block           lp-CFA-9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226540--7226541.cif.
;
_cod_original_sg_symbol_H-M      P3(2)21
_cod_database_code               7226541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64439(5) 1.0000 0.6667 0.0615(2) Uani 1 2 d S . .
Cu2 Cu 0.57197(4) 0.57197(4) 1.0000 0.0536(2) Uani 1 2 d S . .
Cu3 Cu 0.45204(4) 0.48901(3) 0.85845(3) 0.05247(16) Uani 1 1 d . . .
N1 N 0.5266(2) 0.6319(2) 0.9493(2) 0.0563(9) Uani 1 1 d . . .
N2 N 0.4846(2) 0.6009(2) 0.87841(18) 0.0480(7) Uani 1 1 d . . .
N3 N 0.6080(3) 0.9309(2) 0.7571(2) 0.0635(11) Uani 1 1 d . B .
N4 N 0.5698(3) 0.9493(2) 0.8191(2) 0.0616(10) Uani 1 1 d . . .
C1 C 0.4870(3) 0.6648(3) 0.8370(2) 0.0522(10) Uani 1 1 d . A .
C2 C 0.5337(4) 0.7401(3) 0.8788(2) 0.0655(14) Uani 1 1 d . . .
C3 C 0.5576(3) 0.7161(3) 0.9509(2) 0.0577(10) Uani 1 1 d . D .
C4 C 0.4461(5) 0.6505(4) 0.7563(2) 0.0813(16) Uani 1 1 d DU . .
C5A C 0.4439(12) 0.5970(9) 0.6945(8) 0.103(4) Uani 0.616(15) 1 d PDU A 1
H5A H 0.4761 0.5698 0.7027 0.124 Uiso 0.616(15) 1 calc PR A 1
C6A C 0.3985(12) 0.5798(10) 0.6213(8) 0.120(5) Uani 0.616(15) 1 d PDU A 1
H6A H 0.3989 0.5409 0.5830 0.144 Uiso 0.616(15) 1 calc PR A 1
C7A C 0.3910(9) 0.6844(9) 0.7368(7) 0.092(3) Uani 0.616(15) 1 d PDU A 1
H7A H 0.3833 0.7167 0.7779 0.110 Uiso 0.616(15) 1 calc PR A 1
C8A C 0.3537(12) 0.6202(10) 0.6061(8) 0.130(5) Uani 0.616(15) 1 d PDU A 1
H8A H 0.3256 0.6112 0.5552 0.156 Uiso 0.616(15) 1 calc PR A 1
C9A C 0.3482(10) 0.6737(9) 0.6625(7) 0.107(4) Uani 0.616(15) 1 d PDU A 1
H9A H 0.3172 0.7017 0.6516 0.129 Uiso 0.616(15) 1 calc PR A 1
C5B C 0.4645(13) 0.5980(13) 0.7065(9) 0.089(5) Uani 0.384(15) 1 d PDU A 2
H5B H 0.4841 0.5620 0.7266 0.107 Uiso 0.384(15) 1 calc PR A 2
C6B C 0.4499(17) 0.6063(14) 0.6230(10) 0.105(6) Uani 0.384(15) 1 d PDU A 2
H6B H 0.4644 0.5771 0.5840 0.126 Uiso 0.384(15) 1 calc PR A 2
C7B C 0.4323(11) 0.7137(8) 0.7274(7) 0.051(4) Uani 0.384(15) 1 d PDU A 2
H7B H 0.4429 0.7605 0.7609 0.061 Uiso 0.384(15) 1 calc PR A 2
C8B C 0.4154(16) 0.6549(12) 0.5947(7) 0.096(5) Uani 0.384(15) 1 d PDU A 2
H8B H 0.4006 0.6525 0.5388 0.115 Uiso 0.384(15) 1 calc PR A 2
C9B C 0.4025(13) 0.7072(10) 0.6483(7) 0.072(4) Uani 0.384(15) 1 d PDU A 2
H9B H 0.3746 0.7369 0.6313 0.086 Uiso 0.384(15) 1 calc PR A 2
C11 C 0.5594(4) 0.8242(3) 0.8472(3) 0.0682(13) Uani 1 1 d . B .
C12 C 0.6026(4) 0.8570(3) 0.7738(3) 0.0780(16) Uani 1 1 d . . .
C13 C 0.5393(4) 0.8844(3) 0.8734(2) 0.0616(12) Uani 1 1 d . . .
C14A C 0.6386(11) 0.8184(9) 0.7193(7) 0.103(3) Uani 0.86(2) 1 d PDU B 1
C15A C 0.6881(10) 0.7872(8) 0.7505(7) 0.123(4) Uani 0.86(2) 1 d PDU B 1
H15A H 0.6974 0.7879 0.8076 0.148 Uiso 0.86(2) 1 calc PR B 1
C18A C 0.7247(11) 0.7543(9) 0.6959(8) 0.164(5) Uani 0.86(2) 1 d PDU B 1
H18A H 0.7598 0.7335 0.7158 0.197 Uiso 0.86(2) 1 calc PR B 1
C19A C 0.7088(10) 0.7530(8) 0.6146(7) 0.176(5) Uani 0.86(2) 1 d PDU B 1
H19A H 0.7320 0.7290 0.5786 0.211 Uiso 0.86(2) 1 calc PR B 1
C17A C 0.6231(13) 0.8172(9) 0.6362(7) 0.132(4) Uani 0.86(2) 1 d PDU B 1
H17A H 0.5879 0.8379 0.6161 0.158 Uiso 0.86(2) 1 calc PR B 1
C14B C 0.641(9) 0.830(7) 0.705(6) 0.122(9) Uani 0.14(2) 1 d PDU B 2
C15B C 0.668(8) 0.773(6) 0.725(5) 0.137(9) Uani 0.14(2) 1 d PDU B 2
H15B H 0.6785 0.7671 0.7806 0.164 Uiso 0.14(2) 1 calc PR B 2
C18B C 0.680(7) 0.724(5) 0.667(5) 0.160(9) Uani 0.14(2) 1 d PDU B 2
H18B H 0.7201 0.7069 0.6769 0.192 Uiso 0.14(2) 1 calc PR B 2
C19B C 0.634(6) 0.701(2) 0.594(4) 0.173(10) Uani 0.14(2) 1 d PDU B 2
H19B H 0.5997 0.6490 0.5661 0.208 Uiso 0.14(2) 1 calc PR B 2
C17B C 0.627(8) 0.830(7) 0.622(5) 0.137(8) Uani 0.14(2) 1 d PDU B 2
H17B H 0.5987 0.8556 0.5965 0.164 Uiso 0.14(2) 1 calc PR B 2
C16 C 0.6601(8) 0.7850(6) 0.5819(5) 0.171(4) Uani 1 1 d DU . .
H16 H 0.6521 0.7851 0.5247 0.205 Uiso 1 1 calc R B 1
C10 C 0.6078(4) 0.7672(4) 1.0206(3) 0.0878(16) Uani 1 1 d DU . .
C22 C 0.6959(9) 0.8616(8) 1.1573(7) 0.206(6) Uani 1 1 d DU . .
H22 H 0.7285 0.8928 1.2031 0.248 Uiso 1 1 calc R C 1
C24A C 0.6839(7) 0.8431(6) 1.0155(7) 0.142(5) Uani 0.706(9) 1 d PDU D 1
H24A H 0.7071 0.8635 0.9629 0.170 Uiso 0.706(9) 1 calc PR D 1
C23A C 0.7272(10) 0.8902(8) 1.0819(8) 0.199(8) Uani 0.706(9) 1 d PDU D 1
H23A H 0.7787 0.9423 1.0752 0.239 Uiso 0.706(9) 1 calc PR D 1
C20A C 0.5790(7) 0.7414(6) 1.1019(4) 0.096(3) Uani 0.706(9) 1 d PDU D 1
H20A H 0.5294 0.6879 1.1096 0.115 Uiso 0.706(9) 1 calc PR D 1
C21A C 0.6190(10) 0.7896(8) 1.1710(7) 0.154(5) Uani 0.706(9) 1 d PDU D 1
H21A H 0.5949 0.7738 1.2239 0.184 Uiso 0.706(9) 1 calc PR D 1
C20B C 0.5748(16) 0.8012(15) 1.0713(11) 0.118(6) Uani 0.294(9) 1 d PDU D 2
H20B H 0.5203 0.7954 1.0648 0.142 Uiso 0.294(9) 1 calc PR D 2
C21B C 0.630(3) 0.846(3) 1.134(2) 0.174(8) Uani 0.294(9) 1 d PDU D 2
H21B H 0.6066 0.8707 1.1685 0.208 Uiso 0.294(9) 1 calc PR D 2
C23B C 0.734(2) 0.818(2) 1.094(2) 0.168(9) Uani 0.294(9) 1 d PU D 2
H23B H 0.7890 0.8270 1.1032 0.202 Uiso 0.294(9) 1 calc PR D 2
C24B C 0.6864(17) 0.7679(14) 1.0247(19) 0.116(6) Uani 0.294(9) 1 d PU D 2
H24B H 0.7045 0.7397 0.9881 0.139 Uiso 0.294(9) 1 calc PR D 2
C25 C 0.4872(5) 0.8832(3) 0.9430(3) 0.0922(18) Uani 1 1 d DU B .
C26A C 0.4172(7) 0.8865(6) 0.9218(8) 0.119(4) Uani 0.523(9) 1 d PDU B 1
H26A H 0.3998 0.8868 0.8672 0.143 Uiso 0.523(9) 1 calc PR B 1
C27A C 0.3743(11) 0.8894(8) 0.9906(9) 0.159(5) Uani 0.523(9) 1 d PDU B 1
H27A H 0.3265 0.8958 0.9803 0.190 Uiso 0.523(9) 1 calc PR B 1
C29A C 0.4665(12) 0.8866(13) 1.0852(9) 0.176(6) Uani 0.523(9) 1 d PDU B 1
H29A H 0.4858 0.8880 1.1393 0.212 Uiso 0.523(9) 1 calc PR B 1
C30A C 0.5148(11) 0.8870(10) 1.0196(5) 0.141(5) Uani 0.523(9) 1 d PDU B 1
H30A H 0.5677 0.8901 1.0290 0.169 Uiso 0.523(9) 1 calc PR B 1
C26B C 0.4058(8) 0.8134(8) 0.9634(8) 0.107(4) Uani 0.477(9) 1 d PDU B 2
H26B H 0.3825 0.7656 0.9281 0.129 Uiso 0.477(9) 1 calc PR B 2
C27B C 0.3585(13) 0.8102(11) 1.0305(9) 0.147(6) Uani 0.477(9) 1 d PDU B 2
H27B H 0.3076 0.7607 1.0460 0.176 Uiso 0.477(9) 1 calc PR B 2
C29B C 0.4721(13) 0.9494(11) 1.0721(10) 0.174(7) Uani 0.477(9) 1 d PDU B 2
H29B H 0.4981 0.9911 1.1135 0.209 Uiso 0.477(9) 1 calc PR B 2
C30B C 0.5097(14) 0.9444(9) 1.0014(7) 0.139(5) Uani 0.477(9) 1 d PDU B 2
H30B H 0.5624 0.9939 0.9907 0.167 Uiso 0.477(9) 1 calc PR B 2
C28 C 0.3914(10) 0.8843(8) 1.0723(7) 0.192(5) Uani 1 1 d DU . .
H28 H 0.3543 0.8795 1.1152 0.231 Uiso 1 1 calc R B 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'
N N 0.0061 0.0033 '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'
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
N3 Cu1 N3 178.0(3) 5_676 .
N1 Cu2 N1 171.8(2) . 4_557
N1 Cu2 Cu3 123.93(12) . 4_557
N1 Cu2 Cu3 61.89(12) 4_557 4_557
N1 Cu2 Cu3 61.89(12) . .
N1 Cu2 Cu3 123.93(12) 4_557 .
Cu3 Cu2 Cu3 104.59(3) 4_557 .
N4 Cu3 N2 172.80(17) 6_656 .
N4 Cu3 Cu2 109.12(13) 6_656 .
N2 Cu3 Cu2 63.82(10) . .
C3 N1 N2 108.7(3) . .
C3 N1 Cu2 127.1(3) . .
N2 N1 Cu2 117.7(3) . .
C1 N2 N1 108.1(3) . .
C1 N2 Cu3 136.7(3) . .
N1 N2 Cu3 114.6(2) . .
C12 N3 N4 107.9(3) . .
C12 N3 Cu1 132.7(3) . .
N4 N3 Cu1 119.0(3) . .
C13 N4 N3 108.1(3) . .
C13 N4 Cu3 130.5(3) . 6_666
N3 N4 Cu3 120.0(2) . 6_666
N2 C1 C2 110.5(4) . .
N2 C1 C4 120.7(4) . .
C2 C1 C4 128.7(4) . .
C1 C2 C3 103.9(4) . .
C1 C2 C11 125.7(4) . .
C3 C2 C11 129.9(5) . .
N1 C3 C2 108.7(4) . .
N1 C3 C10 120.8(4) . .
C2 C3 C10 130.5(4) . .
C7B C4 C5A 112.4(8) . .
C7B C4 C5B 124.6(10) . .
C5A C4 C5B 17.0(10) . .
C7B C4 C7A 27.9(6) . .
C5A C4 C7A 110.7(9) . .
C5B C4 C7A 127.4(10) . .
C7B C4 C1 116.6(6) . .
C5A C4 C1 127.6(7) . .
C5B C4 C1 111.4(8) . .
C7A C4 C1 121.2(6) . .
C4 C5A C6A 125.9(12) . .
C8A C6A C5A 118.7(13) . .
C9A C7A C4 125.7(11) . .
C6A C8A C9A 122.0(12) . .
C8A C9A C7A 116.5(11) . .
C6B C5B C4 111.3(14) . .
C8B C6B C5B 123.8(15) . .
C4 C7B C9B 118.4(10) . .
C6B C8B C9B 120.4(12) . .
C7B C9B C8B 116.9(11) . .
C13 C11 C12 104.1(4) . .
C13 C11 C2 130.6(4) . .
C12 C11 C2 124.9(4) . .
N3 C12 C11 110.6(4) . .
N3 C12 C14A 122.2(5) . .
C11 C12 C14A 127.3(5) . .
N3 C12 C14B 111(3) . .
C11 C12 C14B 138(3) . .
C14A C12 C14B 11(3) . .
N4 C13 C11 109.4(4) . .
N4 C13 C25 120.0(4) . .
C11 C13 C25 130.4(4) . .
C15A C14A C17A 121.7(10) . .
C15A C14A C12 120.6(9) . .
C17A C14A C12 117.7(9) . .
C14A C15A C18A 118.9(10) . .
C19A C18A C15A 119.1(11) . .
C18A C19A C16 123.0(9) . .
C14A C17A C16 119.3(11) . .
C15B C14B C17B 111(8) . .
C15B C14B C12 117(6) . .
C17B C14B C12 127(7) . .
C14B C15B C18B 123(8) . .
C19B C18B C15B 121(7) . .
C19B C18B C16 46(3) . .
C15B C18B C16 90(5) . .
C16 C19B C18B 88(5) . .
C14B C17B C16 109(6) . .
C19B C16 C19A 54(4) . .
C19B C16 C17B 125(5) . .
C19A C16 C17B 128(4) . .
C19B C16 C17A 114(3) . .
C19A C16 C17A 118.0(9) . .
C17B C16 C17A 13(4) . .
C19B C16 C18B 46(3) . .
C19A C16 C18B 30(2) . .
C17B C16 C18B 105(4) . .
C17A C16 C18B 93(2) . .
C20B C10 C24A 91.8(13) . .
C20B C10 C20A 53.0(10) . .
C24A C10 C20A 114.0(7) . .
C20B C10 C24B 130.2(16) . .
C24A C10 C24B 59.8(10) . .
C20A C10 C24B 99.3(14) . .
C20B C10 C3 119.5(11) . .
C24A C10 C3 125.4(6) . .
C20A C10 C3 120.6(6) . .
C24B C10 C3 110.2(12) . .
C21B C22 C23A 89(2) . .
C21B C22 C21A 52(2) . .
C23A C22 C21A 123.3(10) . .
C21B C22 C23B 108(2) . .
C23A C22 C23B 53.9(15) . .
C21A C22 C23B 96.7(15) . .
C23A C24A C10 123.6(10) . .
C22 C23A C24A 119.1(11) . .
C21A C20A C10 124.2(9) . .
C22 C21A C20A 115.5(10) . .
C10 C20B C21B 112(2) . .
C22 C21B C20B 139(4) . .
C24B C23B C22 123(3) . .
C10 C24B C23B 109(3) . .
C30A C25 C26A 125.1(10) . .
C30A C25 C30B 49.6(8) . .
C26A C25 C30B 92.7(11) . .
C30A C25 C26B 91.4(9) . .
C26A C25 C26B 61.1(7) . .
C30B C25 C26B 108.5(11) . .
C30A C25 C13 120.0(8) . .
C26A C25 C13 114.5(7) . .
C30B C25 C13 126.8(9) . .
C26B C25 C13 124.6(7) . .
C25 C26A C27A 110.8(12) . .
C26A C27A C28 129.1(15) . .
C28 C29A C30A 120.3(15) . .
C25 C30A C29A 120.3(14) . .
C27B C26B C25 124.9(14) . .
C28 C27B C26B 113.8(14) . .
C28 C29B C30B 107.7(15) . .
C25 C30B C29B 133.6(16) . .
C29B C28 C27B 128.3(13) . .
C29B C28 C29A 48.6(11) . .
C27B C28 C29A 92.7(13) . .
C29B C28 C27A 97.0(14) . .
C27B C28 C27A 65.1(10) . .
C29A C28 C27A 113.8(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.841(3) 5_676
Cu1 N3 1.841(3) .
Cu2 N1 1.863(3) .
Cu2 N1 1.863(3) 4_557
Cu2 Cu3 3.0246(7) 4_557
Cu2 Cu3 3.0247(7) .
Cu3 N4 1.839(3) 6_656
Cu3 N2 1.847(3) .
N1 C3 1.345(6) .
N1 N2 1.350(5) .
N2 C1 1.330(5) .
N3 C12 1.329(6) .
N3 N4 1.366(5) .
N4 C13 1.358(5) .
N4 Cu3 1.839(3) 6_666
C1 C2 1.383(7) .
C1 C4 1.476(6) .
C2 C3 1.405(6) .
C2 C11 1.456(6) .
C3 C10 1.470(8) .
C4 C7B 1.381(10) .
C4 C5A 1.393(11) .
C4 C5B 1.420(12) .
C4 C7A 1.454(10) .
C5A C6A 1.401(12) .
C6A C8A 1.368(13) .
C7A C9A 1.407(11) .
C8A C9A 1.385(12) .
C5B C6B 1.417(13) .
C6B C8B 1.399(13) .
C7B C9B 1.388(11) .
C8B C9B 1.400(12) .
C11 C13 1.387(6) .
C11 C12 1.399(6) .
C12 C14A 1.478(12) .
C12 C14B 1.53(9) .
C13 C25 1.478(7) .
C14A C15A 1.383(10) .
C14A C17A 1.391(10) .
C15A C18A 1.416(10) .
C18A C19A 1.362(12) .
C19A C16 1.390(12) .
C17A C16 1.411(10) .
C14B C15B 1.388(17) .
C14B C17B 1.391(16) .
C15B C18B 1.393(16) .
C18B C19B 1.391(16) .
C18B C16 1.92(9) .
C19B C16 1.379(16) .
C17B C16 1.403(17) .
C10 C20B 1.346(14) .
C10 C24A 1.389(10) .
C10 C20A 1.423(8) .
C10 C24B 1.43(3) .
C22 C21B 1.15(4) .
C22 C23A 1.353(12) .
C22 C21A 1.379(13) .
C22 C23B 1.65(5) .
C24A C23A 1.367(11) .
C20A C21A 1.395(10) .
C20B C21B 1.387(16) .
C23B C24B 1.44(4) .
C25 C30A 1.342(12) .
C25 C26A 1.354(12) .
C25 C30B 1.369(11) .
C25 C26B 1.430(12) .
C26A C27A 1.389(12) .
C27A C28 1.390(13) .
C29A C28 1.364(14) .
C29A C30A 1.388(12) .
C26B C27B 1.382(12) .
C27B C28 1.358(13) .
C29B C28 1.352(14) .
C29B C30B 1.373(12) .
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 0.000 -0.011 1120 114 ' '
