#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:07:03 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049419.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_7049419
loop_
_publ_author_name
'Sun, Yingying'
'Chen, Xiaojie'
'Wang, Fengyuan'
'Ma, Ruidan'
'Guo, Xianmin'
'Sun, Shaowen'
'Guo, Huadong'
'Alexandrov, Eugeny V.'
_publ_section_title
;
 Variation of topologies and entanglements in metal-organic frameworks
 with mixed tris[4-(1H-imidazol-1-yl)phenyl]phosphine oxide and
 dicarboxylate ligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5450
_journal_page_last               5458
_journal_paper_doi               10.1039/c9dt00249a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C86 H92 Cd2 N12 O25 P2'
_chemical_formula_sum            'C86 H92 Cd2 N12 O25 P2'
_chemical_formula_weight         1980.46
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-01-02 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                111.637(5)
_cell_angle_beta                 100.107(5)
_cell_angle_gamma                94.589(5)
_cell_formula_units_Z            1
_cell_length_a                   10.088(5)
_cell_length_b                   15.743(5)
_cell_length_c                   18.126(5)
_cell_measurement_reflns_used    13065
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      1.24
_cell_volume                     2601.2(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18980
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         13065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0479
_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)+(0.0836P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                9640
_reflns_number_total             13065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00249a2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049416--7049421.cif.
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7049419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.9535(5) 0.2617(3) 0.2793(2) 0.0887(16) Uani 1 1 d .
C2 C 1.0789(9) 0.3274(5) 0.3330(5) 0.214(2) Uani 1 1 d .
C3 C 1.2058(9) 0.2927(5) 0.3355(5) 0.214(2) Uani 1 1 d .
H3 H 1.2058 0.2303 0.3060 0.257 Uiso 1 1 calc R
C4 C 1.3315(9) 0.3502(5) 0.3814(5) 0.214(2) Uani 1 1 d .
H4 H 1.4149 0.3290 0.3804 0.257 Uiso 1 1 calc R
C5 C 1.3193(9) 0.4467(5) 0.4310(5) 0.214(2) Uani 1 1 d .
C6 C 1.1946(9) 0.4788(5) 0.4252(5) 0.214(2) Uani 1 1 d .
H6 H 1.1895 0.5402 0.4557 0.257 Uiso 1 1 calc R
C7 C 1.0775(9) 0.4186(5) 0.3736(5) 0.214(2) Uani 1 1 d .
H7 H 0.9963 0.4419 0.3669 0.257 Uiso 1 1 calc R
C8 C 1.4365(8) 0.5126(5) 0.4936(5) 0.214(2) Uani 1 1 d .
H8 H 1.4235 0.5719 0.5247 0.257 Uiso 1 1 calc R
C9 C 0.7103(4) -0.07865(18) 0.12369(18) 0.0503(7) Uani 1 1 d .
C10 C 0.6730(3) -0.18233(17) 0.09526(18) 0.0454(6) Uani 1 1 d .
C11 C 0.7671(3) -0.2371(2) 0.1058(3) 0.0716(11) Uani 1 1 d .
H11 H 0.8578 -0.2104 0.1294 0.086 Uiso 1 1 calc R
C12 C 0.7297(3) -0.3315(2) 0.0819(3) 0.0750(12) Uani 1 1 d .
H12 H 0.7959 -0.3671 0.0898 0.090 Uiso 1 1 calc R
C13 C 0.5968(3) -0.37384(17) 0.0468(2) 0.0488(7) Uani 1 1 d .
C14 C 0.5036(3) -0.3180(2) 0.0325(3) 0.0783(13) Uani 1 1 d .
H14 H 0.4145 -0.3451 0.0048 0.094 Uiso 1 1 calc R
C15 C 0.5396(3) -0.2241(2) 0.0582(3) 0.0745(12) Uani 1 1 d .
H15 H 0.4736 -0.1883 0.0507 0.089 Uiso 1 1 calc R
C16 C 0.5592(3) -0.47449(18) 0.0206(2) 0.0538(8) Uani 1 1 d .
H16 H 0.6273 -0.5056 0.0350 0.065 Uiso 1 1 calc R
C17 C 0.8494(4) 0.3585(2) 0.68935(19) 0.0544(8) Uani 1 1 d .
C18 C 0.7121(5) 0.3279(4) 0.6573(2) 0.0936(15) Uani 1 1 d .
H18 H 0.6517 0.3418 0.6919 0.112 Uiso 1 1 calc R
C19 C 0.6622(5) 0.2778(4) 0.5761(3) 0.0995(16) Uani 1 1 d .
H19 H 0.5686 0.2602 0.5559 0.119 Uiso 1 1 calc R
C20 C 0.7471(5) 0.2538(3) 0.5252(2) 0.0738(11) Uani 1 1 d .
C21 C 0.8847(6) 0.2825(5) 0.5556(3) 0.128(2) Uani 1 1 d .
H21 H 0.9445 0.2659 0.5209 0.153 Uiso 1 1 calc R
C22 C 0.9355(5) 0.3362(4) 0.6380(3) 0.0998(16) Uani 1 1 d .
H22 H 1.0287 0.3569 0.6579 0.120 Uiso 1 1 calc R
C23 C 0.5583(7) 0.1612(6) 0.4016(3) 0.175(4) Uani 1 1 d .
H23 H 0.4847 0.1604 0.4260 0.210 Uiso 1 1 calc R
C24 C 0.5582(8) 0.1229(6) 0.3210(3) 0.170(4) Uani 1 1 d .
H24 H 0.4811 0.0913 0.2802 0.205 Uiso 1 1 calc R
C25 C 0.7621(5) 0.1863(3) 0.3801(2) 0.0767(11) Uani 1 1 d .
H25 H 0.8543 0.2081 0.3890 0.092 Uiso 1 1 calc R
C26 C 0.8762(3) 0.35565(19) 0.84961(17) 0.0415(6) Uani 1 1 d .
C27 C 0.8708(3) 0.39522(19) 0.93077(17) 0.0423(6) Uani 1 1 d .
H27 H 0.8722 0.4587 0.9553 0.051 Uiso 1 1 calc R
C28 C 0.8634(3) 0.34124(19) 0.97623(17) 0.0426(6) Uani 1 1 d .
H28 H 0.8621 0.3684 1.0311 0.051 Uiso 1 1 calc R
C29 C 0.8578(3) 0.24589(18) 0.93835(16) 0.0398(6) Uani 1 1 d .
C30 C 0.8568(4) 0.2055(2) 0.85628(19) 0.0567(8) Uani 1 1 d .
H30 H 0.8490 0.1415 0.8307 0.068 Uiso 1 1 calc R
C31 C 0.8674(4) 0.2600(2) 0.81240(19) 0.0569(8) Uani 1 1 d .
H31 H 0.8687 0.2327 0.7575 0.068 Uiso 1 1 calc R
C32 C 0.9143(4) 0.1102(2) 0.9711(2) 0.0572(8) Uani 1 1 d .
H32 H 0.9640 0.0845 0.9319 0.069 Uiso 1 1 calc R
C33 C 0.8857(3) 0.0781(2) 1.0272(2) 0.0525(7) Uani 1 1 d .
H33 H 0.9135 0.0257 1.0332 0.063 Uiso 1 1 calc R
C34 C 0.7946(3) 0.20007(19) 1.04738(17) 0.0420(6) Uani 1 1 d .
H34 H 0.7480 0.2487 1.0696 0.050 Uiso 1 1 calc R
C35 C 0.8289(3) 0.52482(19) 0.82453(16) 0.0410(6) Uani 1 1 d .
C36 C 0.8979(3) 0.6098(2) 0.8354(2) 0.0503(7) Uani 1 1 d .
H36 H 0.9890 0.6152 0.8321 0.060 Uiso 1 1 calc R
C37 C 0.8330(3) 0.6865(2) 0.8510(2) 0.0537(7) Uani 1 1 d .
H37 H 0.8802 0.7436 0.8593 0.064 Uiso 1 1 calc R
C38 C 0.6959(3) 0.67723(19) 0.85416(17) 0.0433(6) Uani 1 1 d .
C40 C 0.6926(3) 0.5174(2) 0.8303(2) 0.0501(7) Uani 1 1 d .
H40 H 0.6463 0.4612 0.8248 0.060 Uiso 1 1 calc R
C41 C 0.4957(3) 0.75459(19) 0.83525(19) 0.0474(7) Uani 1 1 d .
H41 H 0.4345 0.7009 0.8027 0.057 Uiso 1 1 calc R
C42 C 0.5821(3) 0.8963(2) 0.9042(2) 0.0615(9) Uani 1 1 d .
H42 H 0.5907 0.9603 0.9292 0.074 Uiso 1 1 calc R
C43 C 0.6838(4) 0.8476(2) 0.9101(2) 0.0678(10) Uani 1 1 d .
H43 H 0.7738 0.8711 0.9380 0.081 Uiso 1 1 calc R
C339 C 0.6262(3) 0.5938(2) 0.8442(2) 0.0510(7) Uani 1 1 d .
H339 H 0.5348 0.5885 0.8467 0.061 Uiso 1 1 calc R
N1 N 0.6937(4) 0.2020(3) 0.4398(2) 0.0872(11) Uani 1 1 d .
N2 N 0.6847(5) 0.1365(3) 0.30767(19) 0.0898(12) Uani 1 1 d .
N3 N 0.8544(2) 0.18900(16) 0.98383(14) 0.0426(5) Uani 1 1 d .
N4 N 0.8106(2) 0.13390(16) 1.07329(15) 0.0440(5) Uani 1 1 d .
N5 N 0.6279(2) 0.75581(15) 0.86647(15) 0.0453(5) Uani 1 1 d .
N6 N 0.4638(2) 0.83880(16) 0.85653(16) 0.0477(6) Uani 1 1 d .
O1 O 0.8498(4) 0.2928(2) 0.25903(19) 0.0923(10) Uani 1 1 d .
O2 O 0.9601(3) 0.1761(2) 0.25563(18) 0.0928(10) Uani 1 1 d .
O3 O 0.6176(3) -0.03166(14) 0.12732(17) 0.0703(7) Uani 1 1 d .
O4 O 0.8331(3) -0.04304(16) 0.14181(17) 0.0744(7) Uani 1 1 d .
O5 O 1.0698(2) 0.45767(17) 0.81505(15) 0.0606(6) Uani 1 1 d .
Cd1 Cd 0.73957(2) 0.115258(12) 0.183172(11) 0.04045(8) Uani 1 1 d .
P1 P 0.91929(8) 0.42741(5) 0.79659(5) 0.04349(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 0.0033 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'
Cd Cd -0.8075 1.2024 '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'
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 C1 O2 123.4(3) . .
O1 C1 C2 119.4(5) . .
O2 C1 C2 117.2(6) . .
C7 C2 C3 119.7(6) . .
C7 C2 C1 122.3(8) . .
C3 C2 C1 117.8(7) . .
C4 C3 C2 122.3(8) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C3 C4 C5 114.6(9) . .
C3 C4 H4 122.7 . .
C5 C4 H4 122.7 . .
C6 C5 C4 121.4(5) . .
C6 C5 C8 116.4(8) . .
C4 C5 C8 122.1(8) . .
C5 C6 C7 119.8(8) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C2 C7 C6 121.7(9) . .
C2 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C8 C8 C5 121.4(10) 2_866 .
C8 C8 H8 119.3 2_866 .
C5 C8 H8 119.3 . .
O3 C9 O4 121.9(3) . .
O3 C9 C10 118.5(3) . .
O4 C9 C10 119.6(3) . .
C11 C10 C15 118.2(3) . .
C11 C10 C9 122.1(3) . .
C15 C10 C9 119.7(3) . .
C10 C11 C12 121.1(3) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C13 C12 C11 121.4(3) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C14 116.7(3) . .
C12 C13 C16 120.7(3) . .
C14 C13 C16 122.4(3) . .
C15 C14 C13 121.8(3) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C14 C15 C10 120.5(3) . .
C14 C15 H15 119.7 . .
C10 C15 H15 119.7 . .
C16 C16 C13 127.7(4) 2_645 .
C16 C16 H16 116.2 2_645 .
C13 C16 H16 116.2 . .
C22 C17 C18 118.1(4) . .
C22 C17 P1 118.9(3) . .
C18 C17 P1 123.0(3) . .
C19 C18 C17 121.7(4) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C20 C19 C18 120.6(5) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C21 119.0(4) . .
C19 C20 N1 120.2(4) . .
C21 C20 N1 120.7(4) . .
C20 C21 C22 120.4(4) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C17 C22 C21 120.1(5) . .
C17 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C24 C23 N1 104.8(5) . .
C24 C23 H23 127.6 . .
N1 C23 H23 127.6 . .
N2 C24 C23 111.4(6) . .
N2 C24 H24 124.3 . .
C23 C24 H24 124.3 . .
N2 C25 N1 112.8(4) . .
N2 C25 H25 123.6 . .
N1 C25 H25 123.6 . .
C27 C26 C31 119.2(3) . .
C27 C26 P1 120.4(2) . .
C31 C26 P1 119.8(2) . .
C26 C27 C28 120.8(3) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C27 C28 C29 119.1(3) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C30 C29 C28 120.3(3) . .
C30 C29 N3 119.2(2) . .
C28 C29 N3 120.4(2) . .
C31 C30 C29 120.0(3) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C26 120.5(3) . .
C30 C31 H31 119.7 . .
C26 C31 H31 119.7 . .
C33 C32 N3 106.0(3) . .
C33 C32 H32 127.0 . .
N3 C32 H32 127.0 . .
N4 C33 C32 109.7(3) . .
N4 C33 H33 125.1 . .
C32 C33 H33 125.1 . .
N4 C34 N3 111.2(2) . .
N4 C34 H34 124.4 . .
N3 C34 H34 124.4 . .
C36 C35 C40 119.3(3) . .
C36 C35 P1 117.0(2) . .
C40 C35 P1 123.5(2) . .
C37 C36 C35 120.7(3) . .
C37 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
C36 C37 C38 119.2(3) . .
C36 C37 H37 120.4 . .
C38 C37 H37 120.4 . .
C339 C38 C37 120.9(3) . .
C339 C38 N5 120.3(3) . .
C37 C38 N5 118.8(3) . .
C339 C40 C35 120.1(3) . .
C339 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
N6 C41 N5 111.9(3) . .
N6 C41 H41 124.1 . .
N5 C41 H41 124.1 . .
C43 C42 N6 110.8(3) . .
C43 C42 H42 124.6 . .
N6 C42 H42 124.6 . .
C42 C43 N5 106.2(3) . .
C42 C43 H43 126.9 . .
N5 C43 H43 126.9 . .
C38 C339 C40 119.8(3) . .
C38 C339 H339 120.1 . .
C40 C339 H339 120.1 . .
C25 N1 C23 106.1(4) . .
C25 N1 C20 127.0(4) . .
C23 N1 C20 126.8(4) . .
C25 N2 C24 104.9(4) . .
C25 N2 Cd1 126.3(3) . .
C24 N2 Cd1 126.6(3) . .
C34 N3 C32 106.1(2) . .
C34 N3 C29 128.1(2) . .
C32 N3 C29 125.7(2) . .
C34 N4 C33 106.9(2) . .
C34 N4 Cd1 128.36(19) . 1_556
C33 N4 Cd1 124.62(19) . 1_556
C41 N5 C43 106.3(2) . .
C41 N5 C38 126.3(2) . .
C43 N5 C38 127.4(3) . .
C41 N6 C42 104.8(3) . .
C41 N6 Cd1 129.0(2) . 2_666
C42 N6 Cd1 126.03(19) . 2_666
C1 O2 Cd1 100.2(3) . .
C9 O3 Cd1 101.1(2) . .
C9 O4 Cd1 84.84(19) . .
O3 Cd1 O2 133.24(10) . .
O3 Cd1 N6 85.59(9) . 2_666
O2 Cd1 N6 140.87(10) . 2_666
O3 Cd1 N2 90.10(12) . .
O2 Cd1 N2 86.53(14) . .
N6 Cd1 N2 89.25(13) 2_666 .
O3 Cd1 N4 103.74(9) . 1_554
O2 Cd1 N4 86.54(10) . 1_554
N6 Cd1 N4 88.25(9) 2_666 1_554
N2 Cd1 N4 165.70(11) . 1_554
O3 Cd1 O4 51.85(9) . .
O2 Cd1 O4 83.87(10) . .
N6 Cd1 O4 134.66(8) 2_666 .
N2 Cd1 O4 103.85(12) . .
N4 Cd1 O4 87.82(9) 1_554 .
O5 P1 C35 111.69(14) . .
O5 P1 C26 111.37(13) . .
C35 P1 C26 108.24(13) . .
O5 P1 C17 112.65(15) . .
C35 P1 C17 106.78(14) . .
C26 P1 C17 105.79(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.244(6) .
C1 O2 1.266(6) .
C1 C2 1.495(6) .
C2 C7 1.354(12) .
C2 C3 1.431(13) .
C3 C4 1.418(8) .
C3 H3 0.9300 .
C4 C5 1.481(12) .
C4 H4 0.9300 .
C5 C6 1.395(13) .
C5 C8 1.492(7) .
C6 C7 1.396(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C8 1.377(17) 2_866
C8 H8 0.9300 .
C9 O3 1.234(4) .
C9 O4 1.252(4) .
C9 C10 1.512(4) .
C10 C11 1.368(4) .
C10 C15 1.382(4) .
C11 C12 1.385(4) .
C11 H11 0.9300 .
C12 C13 1.376(4) .
C12 H12 0.9300 .
C13 C14 1.392(4) .
C13 C16 1.472(4) .
C14 C15 1.372(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C16 1.311(6) 2_645
C16 H16 0.9300 .
C17 C22 1.354(5) .
C17 C18 1.376(6) .
C17 P1 1.815(3) .
C18 C19 1.364(6) .
C18 H18 0.9300 .
C19 C20 1.342(6) .
C19 H19 0.9300 .
C20 C21 1.372(7) .
C20 N1 1.434(5) .
C21 C22 1.394(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.360(7) .
C23 N1 1.399(7) .
C23 H23 0.9300 .
C24 N2 1.355(8) .
C24 H24 0.9300 .
C25 N2 1.316(5) .
C25 N1 1.342(5) .
C25 H25 0.9300 .
C26 C27 1.383(4) .
C26 C31 1.392(4) .
C26 P1 1.805(3) .
C27 C28 1.391(4) .
C27 H27 0.9300 .
C28 C29 1.393(4) .
C28 H28 0.9300 .
C29 C30 1.383(4) .
C29 N3 1.426(3) .
C30 C31 1.379(4) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.354(4) .
C32 N3 1.383(4) .
C32 H32 0.9300 .
C33 N4 1.352(4) .
C33 H33 0.9300 .
C34 N4 1.301(3) .
C34 N3 1.355(4) .
C34 H34 0.9300 .
C35 C36 1.386(4) .
C35 C40 1.396(4) .
C35 P1 1.804(3) .
C36 C37 1.381(4) .
C36 H36 0.9300 .
C37 C38 1.392(4) .
C37 H37 0.9300 .
C38 C339 1.373(4) .
C38 N5 1.427(3) .
C40 C339 1.387(4) .
C40 H40 0.9300 .
C41 N6 1.321(4) .
C41 N5 1.350(4) .
C41 H41 0.9300 .
C42 C43 1.340(5) .
C42 N6 1.371(4) .
C42 H42 0.9300 .
C43 N5 1.379(4) .
C43 H43 0.9300 .
C339 H339 0.9300 .
N2 Cd1 2.328(3) .
N4 Cd1 2.338(2) 1_556
N6 Cd1 2.314(3) 2_666
O2 Cd1 2.301(3) .
O3 Cd1 2.295(2) .
O4 Cd1 2.629(3) .
O5 P1 1.494(2) .
Cd1 N6 2.314(3) 2_666
Cd1 N4 2.338(2) 1_554
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 0.031 0.000 0.500 872 209
