#------------------------------------------------------------------------------
#$Date: 2021-10-03 23:32:04 +0300 (Sun, 03 Oct 2021) $
#$Revision: 269493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519071.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_4519071
loop_
_publ_author_name
'Han, Jing-Hua'
'Hu, Bing-Qian'
'Li, Tangming'
'Liang, Hao'
'Yu, Fan'
'Zhao, Qiang'
'Li, Bao'
_publ_section_title
;
 Synthesis, Structures, and Sorption Properties of Two New Metal-Organic
 Frameworks Constructed by the Polycarboxylate Ligand Derived from
 Cyclotriphosphazene.
;
_journal_issue                   36
_journal_name_full               'ACS omega'
_journal_page_first              23110
_journal_page_last               23116
_journal_paper_doi               10.1021/acsomega.1c02492
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C31 H23 Cu2 N3 O13 P2'
_chemical_formula_sum            'C31 H23 Cu2 N3 O13 P2'
_chemical_formula_weight         834.54
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   18.3668(11)
_cell_length_b                   18.3668(11)
_cell_length_c                   49.803(3)
_cell_measurement_reflns_used    9503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.05
_cell_measurement_theta_min      2.80
_cell_volume                     14549.7(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_unetI/netI     0.1440
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_number            8778
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.308
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             5064
_refine_diff_density_max         0.806
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8778
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.1062
_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)+(0.1930P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2921
_refine_ls_wR_factor_ref         0.3301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3979
_reflns_number_total             8778
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c02492_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        14550(2)
_cod_database_code               4519071
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Cu2, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O6 \\sim O5 \\sim C15 \\sim Cu1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cu2 \\sim O7 \\sim C22 \\sim O8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C22 \\sim O7 \\sim Cu2: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cu2 \\sim O7: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C28(H28), C24(H24), C6(H6), C21(H21), C7(H7), C4(H4),
 C25(H25), C10(H10), C20(H20), C27(H27), C18(H18), C3(H3), C11(H11), C17(H17),
 C31(H31)
4.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59604(6) 0.83116(6) 0.38276(2) 0.0453(4) Uani 1 1 d . U . . .
P2 P 0.60497(12) 0.37018(12) 0.44920(4) 0.0389(5) Uani 1 1 d . . . . .
P1 P 0.73997(13) 1.31199(13) 0.29652(4) 0.0421(6) Uani 1 1 d . . . . .
O10 O 0.5584(3) 0.3999(3) 0.46958(10) 0.0491(14) Uani 1 1 d . . . . .
O13 O 0.7977(3) 1.2927(3) 0.27785(9) 0.0464(13) Uani 1 1 d . . . . .
O12 O 0.7773(3) 1.3075(3) 0.32494(9) 0.0478(13) Uani 1 1 d . . . . .
O8 O 0.7356(4) 0.5835(4) 0.57839(11) 0.0597(15) Uani 1 1 d . U . . .
O5 O 0.5631(4) 0.7156(4) 0.38984(11) 0.0553(15) Uani 1 1 d . U . . .
O3 O 0.7811(4) 1.1833(3) 0.15578(11) 0.0577(15) Uani 1 1 d . . . . .
O1 O 0.6355(5) 0.9493(4) 0.37662(12) 0.0707(18) Uani 1 1 d . . . . .
O4 O 0.7128(4) 1.2563(4) 0.15283(11) 0.0615(16) Uani 1 1 d . . . . .
O7 O 0.6571(4) 0.4548(4) 0.59341(12) 0.0727(17) Uani 1 1 d . U . . .
N2 N 0.5709(3) 0.2734(3) 0.45188(12) 0.0403(15) Uani 1 1 d . . . . .
N1 N 0.6463(4) 1.2415(4) 0.29287(12) 0.0449(16) Uani 1 1 d . . . . .
O6 O 0.6976(5) 0.7586(4) 0.38439(18) 0.107(3) Uani 1 1 d . U . . .
C5 C 0.7594(5) 1.2274(5) 0.33527(15) 0.050(2) Uani 1 1 d . . . . .
C26 C 0.5899(5) 0.4273(5) 0.49558(13) 0.046(2) Uani 1 1 d . . . . .
C23 C 0.6480(5) 0.4798(5) 0.54691(14) 0.0418(19) Uani 1 1 d . . . . .
C12 C 0.7834(5) 1.2779(5) 0.24989(16) 0.049(2) Uani 1 1 d . . . . .
C19 C 0.5856(5) 0.4644(5) 0.41386(15) 0.045(2) Uani 1 1 d . . . . .
O2 O 0.7639(5) 0.9738(4) 0.36686(18) 0.105(3) Uani 1 1 d . . . . .
C8 C 0.7516(5) 1.2273(5) 0.16609(16) 0.051(2) Uani 1 1 d . . . . .
C13 C 0.7795(5) 1.3343(5) 0.23293(14) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.7846 1.3839 0.2396 0.056 Uiso 1 1 calc R . . . .
C16 C 0.6115(5) 0.6193(5) 0.39752(17) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.7279(5) 1.0774(5) 0.35740(16) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.7624(5) 1.2446(5) 0.19612(16) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.7681(5) 1.3173(5) 0.20592(15) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.7643 1.3549 0.1943 0.060 Uiso 1 1 calc R . . . .
C28 C 0.6663(6) 0.5377(5) 0.52687(18) 0.061(2) Uani 1 1 d . . . . .
H28 H 0.6982 0.5946 0.5309 0.073 Uiso 1 1 calc R . . . .
C24 C 0.5979(5) 0.3966(5) 0.54121(16) 0.054(2) Uani 1 1 d . . . . .
H24 H 0.5829 0.3580 0.5551 0.065 Uiso 1 1 calc R . . . .
C6 C 0.6897(6) 1.1849(5) 0.35187(16) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.6541 1.2060 0.3556 0.069 Uiso 1 1 calc R . . . .
C21 C 0.5416(5) 0.5652(5) 0.41272(17) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.5036 0.5822 0.4177 0.063 Uiso 1 1 calc R . . . .
C7 C 0.6763(6) 1.1110(6) 0.36241(17) 0.064(3) Uani 1 1 d . . . . .
H7 H 0.6301 1.0813 0.3736 0.076 Uiso 1 1 calc R . . . .
C22 C 0.6831(6) 0.5081(6) 0.57449(16) 0.052(2) Uani 1 1 d . U . . .
C4 C 0.8158(5) 1.2011(6) 0.33011(19) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.8633 1.2325 0.3196 0.074 Uiso 1 1 calc R . . . .
C25 C 0.5688(5) 0.3674(5) 0.51617(16) 0.053(2) Uani 1 1 d . . . . .
H25 H 0.5363 0.3101 0.5127 0.064 Uiso 1 1 calc R . . . .
C10 C 0.7695(6) 1.1882(5) 0.21325(18) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.7697 1.1411 0.2065 0.076 Uiso 1 1 calc R . . . .
C20 C 0.5270(5) 0.4866(5) 0.42061(17) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.4789 0.4501 0.4302 0.065 Uiso 1 1 calc R . . . .
C1 C 0.7096(8) 0.9957(6) 0.36819(19) 0.067(3) Uani 1 1 d . . . . .
C15 C 0.6253(7) 0.7029(6) 0.38975(18) 0.062(2) Uani 1 1 d . U . . .
C27 C 0.6385(6) 0.5135(6) 0.50083(15) 0.066(3) Uani 1 1 d . . . . .
H27 H 0.6515 0.5531 0.4873 0.079 Uiso 1 1 calc R . . . .
O9 O 0.5219(6) 0.4341(7) 0.65693(19) 0.120(3) Uani 1 1 d . . . . .
C18 C 0.6542(6) 0.5120(6) 0.39936(17) 0.068(3) Uani 1 1 d . . . . .
H18 H 0.6917 0.4938 0.3949 0.081 Uiso 1 1 calc R . . . .
C3 C 0.7979(6) 1.1243(6) 0.3415(2) 0.072(3) Uani 1 1 d . . . . .
H3 H 0.8345 1.1040 0.3383 0.087 Uiso 1 1 calc R . . . .
C11 C 0.7764(6) 1.2047(6) 0.24077(16) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.7762 1.1659 0.2528 0.073 Uiso 1 1 calc R . . . .
C17 C 0.6678(6) 0.5921(6) 0.39098(19) 0.074(3) Uani 1 1 d . . . . .
H17 H 0.7153 0.6270 0.3809 0.089 Uiso 1 1 calc R . . . .
N3 N 0.5186(10) 0.5081(10) 0.6938(3) 0.127(4) Uani 1 1 d . . . . .
C31 C 0.5511(8) 0.4966(9) 0.6705(3) 0.102(4) Uani 1 1 d . . . . .
H31 H 0.6012 0.5420 0.6646 0.122 Uiso 1 1 calc R . . . .
C29 C 0.4418(10) 0.4447(12) 0.7037(4) 0.165(8) Uani 1 1 d . . . . .
H29A H 0.4491 0.4309 0.7217 0.248 Uiso 1 1 calc GR . . . .
H29B H 0.4217 0.3957 0.6925 0.248 Uiso 1 1 calc GR . . . .
H29C H 0.4018 0.4638 0.7036 0.248 Uiso 1 1 calc GR . . . .
C30 C 0.5658(14) 0.5896(15) 0.7069(4) 0.204(10) Uani 1 1 d . . . . .
H30A H 0.6224 0.6182 0.7001 0.307 Uiso 1 1 calc GR . . . .
H30B H 0.5666 0.5818 0.7259 0.307 Uiso 1 1 calc GR . . . .
H30C H 0.5397 0.6225 0.7032 0.307 Uiso 1 1 calc GR . . . .
Cu2 Cu 0.5804(2) 0.3812(2) 0.62836(7) 0.2410(15) Uani 1 1 d . U . . .
O11 O 0.5704(3) 0.3838(3) 0.42167(10) 0.0557(15) 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
_geom_angle_publ_flag
O5 Cu1 O8 89.7(2) . 8_566 ?
O5 Cu1 O3 92.7(2) . 5_675 ?
O5 Cu1 O1 176.6(3) . . ?
O3 Cu1 O8 173.7(3) 5_675 8_566 ?
O1 Cu1 O8 89.3(2) . 8_566 ?
O1 Cu1 O3 88.5(2) . 5_675 ?
N2 P2 O10 110.9(3) . . ?
N2 P2 O10 109.5(3) 3_665 . ?
N2 P2 N2 116.5(4) 3_665 . ?
N2 P2 O11 106.8(3) . . ?
N2 P2 O11 112.0(3) 3_665 . ?
O11 P2 O10 99.9(3) . . ?
O13 P1 O12 99.1(3) . . ?
N1 P1 O13 109.3(3) . . ?
N1 P1 O13 111.7(3) 2_775 . ?
N1 P1 O12 107.0(3) 2_775 . ?
N1 P1 O12 112.6(3) . . ?
N1 P1 N1 115.8(4) . 2_775 ?
C26 O10 P2 121.1(4) . . ?
C12 O13 P1 122.8(5) . . ?
C5 O12 P1 119.2(4) . . ?
C22 O8 Cu1 107.1(5) . 9_656 ?
C15 O5 Cu1 112.5(5) . . ?
C8 O3 Cu1 113.4(5) . 5_675 ?
C1 O1 Cu1 118.8(6) . . ?
C8 O4 Cu2 114.8(5) . 11_665 ?
C8 O4 Cu2 136.8(5) . 12_565 ?
Cu2 O4 Cu2 102.1(3) 11_665 12_565 ?
C22 O7 Cu2 158.6(6) . . ?
P2 N2 P2 122.1(4) 2_655 . ?
P1 N1 P1 121.5(4) . 3_575 ?
C6 C5 O12 117.7(7) . . ?
C4 C5 O12 118.0(8) . . ?
C4 C5 C6 124.0(8) . . ?
O10 C26 C25 119.2(7) . . ?
C27 C26 O10 119.5(7) . . ?
C27 C26 C25 121.2(7) . . ?
C28 C23 C22 120.2(8) . . ?
C24 C23 C28 118.9(7) . . ?
C24 C23 C22 120.9(7) . . ?
C13 C12 O13 122.5(7) . . ?
C11 C12 O13 115.7(7) . . ?
C11 C12 C13 121.8(7) . . ?
C20 C19 O11 118.0(7) . . ?
C18 C19 C20 124.4(8) . . ?
C18 C19 O11 117.6(7) . . ?
O3 C8 C9 118.2(8) . . ?
O4 C8 O3 124.0(8) . . ?
O4 C8 C9 117.8(8) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(7) . . ?
C14 C13 H13 120.2 . . ?
C21 C16 C15 120.1(8) . . ?
C21 C16 C17 117.2(8) . . ?
C17 C16 C15 122.7(8) . . ?
C7 C2 C1 122.1(9) . . ?
C3 C2 C7 117.1(8) . . ?
C3 C2 C1 120.8(9) . . ?
C14 C9 C8 119.4(7) . . ?
C14 C9 C10 120.8(8) . . ?
C10 C9 C8 119.8(8) . . ?
C13 C14 C9 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C23 C28 H28 119.1 . . ?
C23 C28 C27 121.7(7) . . ?
C27 C28 H28 119.1 . . ?
C23 C24 H24 118.4 . . ?
C25 C24 C23 123.2(8) . . ?
C25 C24 H24 118.4 . . ?
C5 C6 H6 121.7 . . ?
C7 C6 C5 116.6(8) . . ?
C7 C6 H6 121.7 . . ?
C16 C21 H21 119.1 . . ?
C20 C21 C16 121.8(7) . . ?
C20 C21 H21 119.1 . . ?
C2 C7 H7 118.3 . . ?
C6 C7 C2 123.5(9) . . ?
C6 C7 H7 118.2 . . ?
O8 C22 O7 121.8(8) . . ?
O8 C22 C23 119.3(8) . . ?
O7 C22 C23 118.9(8) . . ?
C5 C4 H4 121.9 . . ?
C5 C4 C3 116.3(8) . . ?
C3 C4 H4 121.9 . . ?
C26 C25 H25 121.3 . . ?
C24 C25 C26 117.4(8) . . ?
C24 C25 H25 121.3 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.1(8) . . ?
C11 C10 H10 121.0 . . ?
C19 C20 C21 117.9(7) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
O1 C1 C2 115.4(10) . . ?
O2 C1 O1 124.4(9) . . ?
O2 C1 C2 119.9(10) . . ?
O5 C15 C16 119.0(8) . . ?
O6 C15 O5 122.8(8) . . ?
O6 C15 C16 118.1(9) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 C26 117.5(7) . . ?
C28 C27 H27 121.2 . . ?
C31 O9 Cu2 132.8(11) . . ?
C19 C18 H18 121.4 . . ?
C19 C18 C17 117.1(8) . . ?
C17 C18 H18 121.4 . . ?
C2 C3 C4 122.4(8) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C12 C11 C10 119.7(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C16 C17 C18 121.6(8) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C31 N3 C29 120.4(15) . . ?
C31 N3 C30 117.1(15) . . ?
C29 N3 C30 122.4(15) . . ?
O9 C31 N3 127.2(15) . . ?
O9 C31 H31 116.4 . . ?
N3 C31 H31 116.4 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 Cu2 O4 90.8(3) 11_546 12_566 ?
O7 Cu2 O4 84.1(2) . 12_566 ?
O7 Cu2 O4 141.0(3) . 11_546 ?
O7 Cu2 O9 121.5(4) . . ?
O9 Cu2 O4 89.7(3) . 12_566 ?
O9 Cu2 O4 97.1(3) . 11_546 ?
C19 O11 P2 121.2(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O8 1.991(6) 8_566 ?
Cu1 O5 1.927(6) . ?
Cu1 O3 1.940(6) 5_675 ?
Cu1 O1 1.937(6) . ?
P2 O10 1.589(5) . ?
P2 N2 1.568(6) . ?
P2 N2 1.568(6) 3_665 ?
P2 O11 1.583(5) . ?
P1 O13 1.577(5) . ?
P1 O12 1.592(5) . ?
P1 N1 1.563(7) . ?
P1 N1 1.572(6) 2_775 ?
O10 C26 1.405(8) . ?
O13 C12 1.418(9) . ?
O12 C5 1.433(9) . ?
O8 Cu1 1.991(6) 9_656 ?
O8 C22 1.245(10) . ?
O5 C15 1.274(10) . ?
O3 Cu1 1.940(6) 5_675 ?
O3 C8 1.285(10) . ?
O1 C1 1.263(11) . ?
O4 C8 1.267(10) . ?
O4 Cu2 2.377(7) 11_665 ?
O4 Cu2 2.439(7) 12_565 ?
O7 C22 1.268(10) . ?
O7 Cu2 2.222(8) . ?
N2 P2 1.568(6) 2_655 ?
N1 P1 1.572(6) 3_575 ?
O6 C15 1.235(10) . ?
C5 C6 1.389(11) . ?
C5 C4 1.370(11) . ?
C26 C25 1.409(10) . ?
C26 C27 1.400(11) . ?
C23 C28 1.372(11) . ?
C23 C24 1.362(11) . ?
C23 C22 1.496(10) . ?
C12 C13 1.365(11) . ?
C12 C11 1.363(11) . ?
C19 C20 1.371(10) . ?
C19 C18 1.331(11) . ?
C19 O11 1.416(9) . ?
O2 C1 1.249(11) . ?
C8 C9 1.521(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(10) . ?
C16 C21 1.391(11) . ?
C16 C15 1.478(11) . ?
C16 C17 1.393(12) . ?
C2 C7 1.386(12) . ?
C2 C1 1.467(12) . ?
C2 C3 1.384(12) . ?
C9 C14 1.376(11) . ?
C9 C10 1.397(11) . ?
C14 H14 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.383(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.357(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.359(12) . ?
C21 H21 0.9300 . ?
C21 C20 1.387(11) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.398(12) . ?
C25 H25 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.396(11) . ?
C20 H20 0.9300 . ?
C27 H27 0.9300 . ?
O9 C31 1.204(15) . ?
O9 Cu2 2.273(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.426(12) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
N3 C31 1.369(17) . ?
N3 C29 1.394(18) . ?
N3 C30 1.45(2) . ?
C31 H31 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Cu2 O4 2.377(7) 11_546 ?
Cu2 O4 2.439(7) 12_566 ?
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 -0.003 5389 962 ' '
2 0.333 0.667 0.117 16 3 ' '
3 0.333 0.667 0.617 16 3 ' '
4 0.667 0.333 0.383 16 2 ' '
5 0.667 0.333 0.883 16 2 ' '
