#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:42:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179390 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/87/4328776.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_4328776
loop_
_publ_author_name
'Xing-Jun Li'
'Fei-Long Jiang'
'Ming-Yan Wu'
'Shu-Quan Zhang'
'You-Fu Zhou'
'Mao-Chun Hong'
_publ_section_title
;
 Self-Assembly of Discrete M6L8 Coordination Cages Based on a
 Conformationally Flexible Tripodal Phosphoric Triamide Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4116
_journal_page_last               4122
_journal_paper_doi               10.1021/ic202373a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C120 H120 Cd6 N48 O20 P8'
_chemical_formula_sum            'C120 H120 Cd6 N48 O20 P8'
_chemical_formula_weight         3476.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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            16
_cell_length_a                   45.7020(6)
_cell_length_b                   45.7020(6)
_cell_length_c                   45.7020(6)
_cell_measurement_reflns_used    85187
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0229
_cell_volume                     95457(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            357796
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_description       cubic
_exptl_crystal_F_000             27904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         18248
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1500P)²+94.3178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                16819
_reflns_number_total             18248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202373a_si_002_4.cif
_cod_data_source_block           compound4
_cod_database_code               4328776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y+1/4, -x+3/4, -z+1/4'
'-x, -y+1/2, z'
'-y+1/4, x+1/4, -z+3/4'
'-x+1/4, z+1/4, -y+3/4'
'x, -y, -z+1/2'
'-x+3/4, -z+1/4, y+1/4'
'-z+3/4, -y+1/4, x+1/4'
'-x+1/2, y, -z'
'z+1/4, -y+3/4, -x+1/4'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-y+3/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'
'x+1/4, -z+3/4, -y+1/4'
'x+1/4, z+1/4, y+1/4'
'-z+1/4, y+1/4, -x+3/4'
'z+1/4, y+1/4, x+1/4'
'x+1/2, y+1/2, z+1/2'
'y+3/4, -x+5/4, -z+3/4'
'-x+1/2, -y+1, z+1/2'
'-y+3/4, x+3/4, -z+5/4'
'-x+3/4, z+3/4, -y+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+5/4, -z+3/4, y+3/4'
'-z+5/4, -y+3/4, x+3/4'
'-x+1, y+1/2, -z+1/2'
'z+3/4, -y+5/4, -x+3/4'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+5/4, -x+3/4, z+3/4'
'y+3/4, x+3/4, z+3/4'
'x+3/4, -z+5/4, -y+3/4'
'x+3/4, z+3/4, y+3/4'
'-z+3/4, y+3/4, -x+5/4'
'z+3/4, y+3/4, x+3/4'
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
Cd1 Cd 0.031360(11) 0.669385(10) 0.980099(10) 0.06041(13) Uani 1 1 d .
Cd2 Cd -0.118704(11) 0.532094(12) 0.979654(11) 0.06516(14) Uani 1 1 d .
P1 P 0.10488(3) 0.60488(3) 0.89512(3) 0.0539(5) Uani 1 3 d S
P2 P -0.05506(4) 0.61352(4) 0.89928(4) 0.0584(4) Uani 1 1 d .
P3 P -0.04885(4) 0.60704(4) 1.06194(4) 0.0665(4) Uani 1 1 d .
P4 P -0.05395(3) 0.44605(3) 1.05395(3) 0.0598(6) Uani 1 3 d S
O1 O 0.08600(8) 0.58600(8) 0.91400(8) 0.0617(18) Uani 1 3 d S
O2 O -0.03703(11) 0.59311(11) 0.91660(11) 0.0669(11) Uiso 1 1 d .
O3 O -0.03150(12) 0.58800(11) 1.04249(12) 0.0739(13) Uani 1 1 d .
O4 O -0.03578(11) 0.46422(11) 1.03578(11) 0.078(2) Uani 1 3 d S
O5 O 0.03415(15) 0.72201(11) 0.98218(13) 0.0893(17) Uani 1 1 d .
O6 O 0.02875(16) 0.61862(12) 0.98015(15) 0.0968(19) Uani 1 1 d .
O7 O -0.06789(12) 0.52975(16) 0.97722(14) 0.0915(17) Uani 1 1 d .
O8 O -0.17130(16) 0.5345(2) 0.9808(2) 0.120(3) Uani 1 1 d .
N1 N 0.08655(13) 0.62991(14) 0.87654(14) 0.0685(14) Uani 1 1 d .
H1 H 0.0894 0.6305 0.8579 0.082 Uiso 1 1 calc R
N2 N -0.03775(13) 0.63158(12) 0.87539(12) 0.0621(12) Uani 1 1 d .
H2 H -0.0412 0.6501 0.8750 0.074 Uiso 1 1 calc R
N3 N -0.08181(14) 0.59782(16) 0.88113(13) 0.0793(18) Uani 1 1 d .
H3 H -0.0840 0.6031 0.8632 0.095 Uiso 1 1 calc R
N4 N -0.07276(11) 0.63672(15) 0.91914(12) 0.0665(14) Uani 1 1 d .
H4 H -0.0913 0.6379 0.9163 0.080 Uiso 1 1 calc R
N5 N 0.01060(14) 0.58191(14) 0.83341(13) 0.0714(15) Uani 1 1 d .
N6 N -0.01912(12) 0.67218(13) 0.96937(13) 0.0646(13) Uani 1 1 d .
N7 N -0.11977(14) 0.54704(13) 0.92984(12) 0.0661(13) Uani 1 1 d .
N8 N -0.02871(16) 0.63047(16) 1.08065(15) 0.0832(19) Uani 1 1 d .
H8 H -0.0323 0.6318 1.0991 0.100 Uiso 1 1 calc R
N9 N -0.07345(18) 0.62720(14) 1.04533(14) 0.0813(19) Uani 1 1 d .
H9 H -0.0734 0.6455 1.0497 0.098 Uiso 1 1 calc R
N10 N -0.06680(14) 0.58817(16) 1.08788(14) 0.0790(18) Uani 1 1 d .
H10 H -0.0844 0.5937 1.0914 0.095 Uiso 1 1 calc R
N11 N 0.02135(13) 0.66832(14) 1.03062(12) 0.0656(13) Uani 1 1 d .
N12 N -0.11604(14) 0.58076(14) 0.99460(12) 0.0703(14) Uani 1 1 d .
N13 N -0.01725(13) 0.53486(14) 1.11990(14) 0.0712(15) Uani 1 1 d .
N14 N -0.07690(13) 0.46454(13) 1.07496(11) 0.0626(12) Uani 1 1 d .
H14 H -0.0769 0.4605 1.0933 0.075 Uiso 1 1 calc R
N15 N -0.11704(15) 0.51705(15) 1.02901(16) 0.0783(17) Uani 1 1 d .
N16 N 0.04016(16) 0.66985(16) 0.92959(13) 0.0806(18) Uani 1 1 d .
C1 C 0.06692(14) 0.65013(13) 0.88829(16) 0.0633(15) Uani 1 1 d .
C2 C 0.05208(19) 0.66807(16) 0.87000(17) 0.076(2) Uani 1 1 d .
H2A H 0.0555 0.6677 0.8499 0.092 Uiso 1 1 calc R
C3 C 0.03012(18) 0.6884(2) 0.88295(18) 0.086(2) Uani 1 1 d .
H3A H 0.0207 0.7020 0.8711 0.103 Uiso 1 1 calc R
C4 C 0.0239(3) 0.6874(2) 0.9113(2) 0.118(4) Uani 1 1 d .
H4A H 0.0086 0.6985 0.9188 0.141 Uiso 1 1 calc R
C5 C 0.06121(14) 0.65240(17) 0.91809(14) 0.0647(16) Uani 1 1 d .
H5 H 0.0725 0.6413 0.9309 0.078 Uiso 1 1 calc R
C6 C -0.0077(2) 0.59184(18) 0.85220(18) 0.083(2) Uani 1 1 d .
H6 H -0.0158 0.5789 0.8657 0.099 Uiso 1 1 calc R
C7 C -0.01609(14) 0.62078(15) 0.85332(15) 0.0613(14) Uani 1 1 d .
C8 C -0.00490(19) 0.63987(15) 0.83374(19) 0.079(2) Uani 1 1 d .
H8A H -0.0090 0.6598 0.8349 0.095 Uiso 1 1 calc R
C9 C 0.0125(2) 0.6292(2) 0.8125(2) 0.096(3) Uani 1 1 d .
H9A H 0.0176 0.6405 0.7964 0.115 Uiso 1 1 calc R
C10 C 0.02227(19) 0.6007(2) 0.8155(2) 0.092(2) Uani 1 1 d .
H10A H 0.0381 0.5946 0.8042 0.110 Uiso 1 1 calc R
C11 C -0.10102(14) 0.56648(15) 0.92056(15) 0.0631(15) Uani 1 1 d .
H11 H -0.0869 0.5739 0.9332 0.076 Uiso 1 1 calc R
C12 C -0.10212(15) 0.57606(17) 0.89194(15) 0.0681(16) Uani 1 1 d .
C13 C -0.1241(2) 0.5650(2) 0.8750(2) 0.086(2) Uani 1 1 d .
H13A H -0.1272 0.5727 0.8564 0.104 Uiso 1 1 calc R
C14 C -0.1411(2) 0.5435(2) 0.88450(17) 0.094(3) Uani 1 1 d .
H14A H -0.1544 0.5349 0.8718 0.113 Uiso 1 1 calc R
C15 C -0.13928(17) 0.5341(2) 0.91188(17) 0.081(2) Uani 1 1 d .
H15 H -0.1512 0.5190 0.9185 0.097 Uiso 1 1 calc R
C16 C -0.03107(16) 0.65513(17) 0.94905(14) 0.0675(16) Uani 1 1 d .
H16 H -0.0193 0.6418 0.9392 0.081 Uiso 1 1 calc R
C17 C -0.05978(13) 0.65665(13) 0.94240(15) 0.0577(13) Uani 1 1 d .
C18 C -0.07677(17) 0.67590(16) 0.9558(2) 0.077(2) Uani 1 1 d .
H18 H -0.0962 0.6781 0.9501 0.093 Uiso 1 1 calc R
C19 C -0.0656(2) 0.6927(3) 0.9784(2) 0.099(3) Uani 1 1 d .
H19 H -0.0776 0.7048 0.9895 0.118 Uiso 1 1 calc R
C20 C -0.03668(17) 0.69098(18) 0.98379(19) 0.078(2) Uani 1 1 d .
H20 H -0.0286 0.7031 0.9979 0.094 Uiso 1 1 calc R
C21 C 0.03726(17) 0.68432(17) 1.04905(15) 0.0708(17) Uani 1 1 d .
H21 H 0.0526 0.6957 1.0420 0.085 Uiso 1 1 calc R
C22 C 0.0309(3) 0.6842(2) 1.07946(19) 0.096(3) Uani 1 1 d .
H22 H 0.0410 0.6966 1.0921 0.115 Uiso 1 1 calc R
C23 C 0.01026(19) 0.6659(2) 1.08990(17) 0.081(2) Uani 1 1 d .
H23 H 0.0067 0.6646 1.1099 0.097 Uiso 1 1 calc R
C24 C -0.00600(15) 0.64861(15) 1.06952(15) 0.0650(15) Uani 1 1 d .
C25 C 0.00109(17) 0.65138(16) 1.04124(17) 0.0693(16) Uani 1 1 d .
H25 H -0.0095 0.6401 1.0279 0.083 Uiso 1 1 calc R
C26 C -0.09652(13) 0.59038(12) 1.01557(17) 0.0639(16) Uani 1 1 d .
H26 H -0.0839 0.5767 1.0238 0.077 Uiso 1 1 calc R
C27 C -0.09449(15) 0.61848(14) 1.02505(15) 0.0619(14) Uani 1 1 d .
C28 C -0.1125(2) 0.6391(2) 1.0148(2) 0.099(3) Uani 1 1 d .
H28 H -0.1117 0.6585 1.0209 0.119 Uiso 1 1 calc R
C29 C -0.1329(3) 0.6289(2) 0.9937(4) 0.127(4) Uani 1 1 d U
H29 H -0.1460 0.6420 0.9854 0.153 Uiso 1 1 calc R
C30 C -0.13365(19) 0.6002(2) 0.98520(17) 0.082(2) Uani 1 1 d .
H30 H -0.1479 0.5945 0.9718 0.099 Uiso 1 1 calc R
C31 C -0.02758(15) 0.55593(19) 1.10370(19) 0.079(2) Uani 1 1 d .
H31 H -0.0147 0.5654 1.0911 0.095 Uiso 1 1 calc R
C32 C -0.0570(2) 0.5653(2) 1.10395(15) 0.085(2) Uani 1 1 d .
C33 C -0.07480(16) 0.55259(19) 1.1230(3) 0.105(4) Uani 1 1 d .
H33 H -0.0942 0.5585 1.1239 0.126 Uiso 1 1 calc R
C34 C -0.0654(3) 0.5310(3) 1.1414(2) 0.122(4) Uani 1 1 d .
H34 H -0.0782 0.5225 1.1547 0.147 Uiso 1 1 calc R
C35 C -0.03530(17) 0.52171(18) 1.13991(17) 0.0751(18) Uani 1 1 d .
H35 H -0.0283 0.5071 1.1522 0.090 Uiso 1 1 calc R
C36 C -0.1352(3) 0.5302(2) 1.04812(18) 0.093(3) Uani 1 1 d .
H36 H -0.1488 0.5440 1.0418 0.112 Uiso 1 1 calc R
C37 C -0.1332(2) 0.5226(2) 1.07769(19) 0.098(3) Uani 1 1 d .
H37 H -0.1446 0.5324 1.0915 0.118 Uiso 1 1 calc R
C38 C -0.11438(17) 0.50073(15) 1.08642(16) 0.0696(17) Uani 1 1 d .
H38 H -0.1133 0.4953 1.1060 0.084 Uiso 1 1 calc R
C39 C -0.09658(14) 0.48653(12) 1.06523(13) 0.0563(13) Uani 1 1 d .
C40 C -0.09906(17) 0.49604(19) 1.03736(19) 0.0777(19) Uani 1 1 d .
H40 H -0.0874 0.4873 1.0232 0.093 Uiso 1 1 calc R
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'
Cd Cd -0.8075 1.2024 '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
O6 Cd1 N16 91.1(2) . .
O6 Cd1 N5 89.8(2) . 42_465
N16 Cd1 N5 90.6(2) . 42_465
O6 Cd1 N11 88.2(2) . .
N16 Cd1 N11 178.5(3) . .
N5 Cd1 N11 90.7(2) 42_465 .
O6 Cd1 N6 90.2(2) . .
N16 Cd1 N6 87.9(2) . .
N5 Cd1 N6 178.4(2) 42_465 .
N11 Cd1 N6 90.9(2) . .
O6 Cd1 O5 177.7(2) . .
N16 Cd1 O5 91.2(2) . .
N5 Cd1 O5 89.7(2) 42_465 .
N11 Cd1 O5 89.6(2) . .
N6 Cd1 O5 90.3(2) . .
O7 Cd2 N12 90.3(2) . .
O7 Cd2 N13 88.0(2) . 41_556
N12 Cd2 N13 178.2(2) . 41_556
O7 Cd2 N15 90.0(2) . .
N12 Cd2 N15 89.8(2) . .
N13 Cd2 N15 89.5(2) 41_556 .
O7 Cd2 N7 89.3(2) . .
N12 Cd2 N7 90.4(2) . .
N13 Cd2 N7 90.3(2) 41_556 .
N15 Cd2 N7 179.3(2) . .
O7 Cd2 O8 178.5(3) . .
N12 Cd2 O8 90.1(3) . .
N13 Cd2 O8 91.5(3) 41_556 .
N15 Cd2 O8 91.4(3) . .
N7 Cd2 O8 89.3(3) . .
O1 P1 N1 113.8(2) . 42_465
O1 P1 N1 113.8(2) . .
N1 P1 N1 104.8(2) 42_465 .
O1 P1 N1 113.8(2) . 41_556
N1 P1 N1 104.8(2) 42_465 41_556
N1 P1 N1 104.8(2) . 41_556
O2 P2 N2 114.9(3) . .
O2 P2 N4 113.2(3) . .
N2 P2 N4 107.2(3) . .
O2 P2 N3 114.2(3) . .
N2 P2 N3 104.6(3) . .
N4 P2 N3 101.4(3) . .
O3 P3 N9 114.9(3) . .
O3 P3 N8 113.3(4) . .
N9 P3 N8 104.9(4) . .
O3 P3 N10 112.7(3) . .
N9 P3 N10 106.3(4) . .
N8 P3 N10 103.9(4) . .
O4 P4 N14 114.0(2) . 41_556
O4 P4 N14 114.0(2) . 42_465
N14 P4 N14 104.6(2) 41_556 42_465
O4 P4 N14 114.0(2) . .
N14 P4 N14 104.6(2) 41_556 .
N14 P4 N14 104.6(2) 42_465 .
C1 N1 P1 125.9(5) . .
C7 N2 P2 128.6(4) . .
C12 N3 P2 127.2(5) . .
C17 N4 P2 126.3(4) . .
C6 N5 C10 117.1(8) . .
C6 N5 Cd1 120.1(5) . 41_556
C10 N5 Cd1 122.7(6) . 41_556
C16 N6 C20 118.1(6) . .
C16 N6 Cd1 121.0(4) . .
C20 N6 Cd1 121.0(5) . .
C11 N7 C15 122.3(6) . .
C11 N7 Cd2 119.6(5) . .
C15 N7 Cd2 118.1(5) . .
C24 N8 P3 126.8(5) . .
C27 N9 P3 128.3(5) . .
C32 N10 P3 128.1(5) . .
C25 N11 C21 118.7(6) . .
C25 N11 Cd1 121.1(5) . .
C21 N11 Cd1 120.2(5) . .
C30 N12 C26 114.9(7) . .
C30 N12 Cd2 122.3(5) . .
C26 N12 Cd2 122.8(4) . .
C31 N13 C35 119.0(6) . .
C31 N13 Cd2 122.9(5) . 42_465
C35 N13 Cd2 118.0(5) . 42_465
C39 N14 P4 125.5(4) . .
C40 N15 C36 121.4(8) . .
C40 N15 Cd2 120.6(5) . .
C36 N15 Cd2 118.0(6) . .
C5 N16 C4 119.3(6) . .
C5 N16 Cd1 119.9(4) . .
C4 N16 Cd1 120.7(5) . .
C2 C1 C5 117.8(6) . .
C2 C1 N1 119.1(7) . .
C5 C1 N1 123.2(6) . .
C1 C2 C3 118.0(7) . .
C4 C3 C2 120.5(8) . .
C3 C4 N16 120.0(9) . .
N16 C5 C1 123.8(6) . .
N5 C6 C7 123.1(7) . .
C8 C7 C6 119.4(6) . .
C8 C7 N2 118.9(6) . .
C6 C7 N2 121.7(6) . .
C9 C8 C7 117.8(7) . .
C8 C9 C10 117.3(8) . .
N5 C10 C9 123.5(8) . .
N7 C11 C12 120.0(6) . .
C13 C12 C11 116.6(7) . .
C13 C12 N3 122.1(7) . .
C11 C12 N3 121.2(6) . .
C14 C13 C12 121.3(9) . .
C13 C14 C15 120.8(9) . .
C14 C15 N7 118.3(8) . .
N6 C16 C17 121.8(6) . .
C18 C17 C16 120.0(6) . .
C18 C17 N4 119.6(6) . .
C16 C17 N4 120.4(5) . .
C17 C18 C19 119.8(7) . .
C20 C19 C18 117.8(9) . .
N6 C20 C19 122.2(8) . .
N11 C21 C22 120.3(8) . .
C23 C22 C21 119.5(8) . .
C22 C23 C24 118.4(7) . .
C25 C24 N8 125.2(7) . .
C25 C24 C23 116.8(7) . .
N8 C24 C23 117.9(7) . .
N11 C25 C24 126.0(7) . .
C27 C26 N12 124.5(6) . .
C28 C27 C26 120.9(8) . .
C28 C27 N9 117.2(8) . .
C26 C27 N9 122.0(6) . .
C27 C28 C29 114.2(10) . .
C30 C29 C28 121.7(11) . .
N12 C30 C29 123.8(9) . .
N13 C31 C32 124.4(6) . .
C33 C32 N10 119.4(8) . .
C33 C32 C31 117.2(8) . .
N10 C32 C31 123.1(7) . .
C32 C33 C34 121.8(8) . .
C33 C34 C35 119.1(7) . .
N13 C35 C34 118.4(7) . .
N15 C36 C37 118.4(10) . .
C38 C37 C36 120.0(8) . .
C37 C38 C39 119.4(7) . .
C40 C39 C38 116.6(6) . .
C40 C39 N14 125.2(6) . .
C38 C39 N14 118.2(6) . .
N15 C40 C39 124.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.323(5) .
Cd1 N16 2.343(6) .
Cd1 N5 2.352(6) 42_465
Cd1 N11 2.354(5) .
Cd1 N6 2.362(6) .
Cd1 O5 2.410(5) .
Cd2 O7 2.327(5) .
Cd2 N12 2.330(7) .
Cd2 N13 2.351(6) 41_556
Cd2 N15 2.359(7) .
Cd2 N7 2.377(5) .
Cd2 O8 2.407(7) .
P1 O1 1.494(7) .
P1 N1 1.653(6) 42_465
P1 N1 1.653(6) .
P1 N1 1.653(6) 41_556
P2 O2 1.475(6) .
P2 N2 1.581(5) .
P2 N4 1.613(5) .
P2 N3 1.642(6) .
P3 O3 1.475(5) .
P3 N9 1.640(7) .
P3 N8 1.651(6) .
P3 N10 1.680(6) .
P4 O4 1.438(9) .
P4 N14 1.654(6) 41_556
P4 N14 1.654(6) 42_465
P4 N14 1.654(6) .
N1 C1 1.395(9) .
N2 C7 1.497(8) .
N3 C12 1.448(9) .
N4 C17 1.520(8) .
N5 C6 1.283(10) .
N5 C10 1.299(10) .
N5 Cd1 2.352(6) 41_556
N6 C16 1.330(9) .
N6 C20 1.348(9) .
N7 C11 1.305(9) .
N7 C15 1.348(11) .
N8 C24 1.422(9) .
N9 C27 1.394(10) .
N10 C32 1.355(11) .
N11 C25 1.301(10) .
N11 C21 1.331(9) .
N12 C30 1.273(11) .
N12 C26 1.381(10) .
N13 C31 1.303(9) .
N13 C35 1.371(9) .
N13 Cd2 2.351(6) 42_465
N14 C39 1.420(8) .
N15 C40 1.320(11) .
N15 C36 1.347(11) .
N16 C5 1.356(9) .
N16 C4 1.374(14) .
C1 C2 1.353(10) .
C1 C5 1.390(10) .
C2 C3 1.491(10) .
C3 C4 1.328(12) .
C6 C7 1.377(11) .
C7 C8 1.351(10) .
C8 C9 1.347(12) .
C9 C10 1.385(14) .
C11 C12 1.380(10) .
C12 C13 1.364(11) .
C13 C14 1.327(12) .
C14 C15 1.326(11) .
C16 C17 1.349(10) .
C17 C18 1.324(9) .
C18 C19 1.384(13) .
C19 C20 1.345(12) .
C21 C22 1.420(12) .
C22 C23 1.348(13) .
C23 C24 1.430(10) .
C24 C25 1.339(10) .
C26 C27 1.358(9) .
C27 C28 1.337(11) .
C28 C29 1.420(18) .
C29 C30 1.368(14) .
C31 C32 1.410(11) .
C32 C33 1.327(11) .
C33 C34 1.363(14) .
C34 C35 1.441(14) .
C36 C37 1.398(13) .
C37 C38 1.379(12) .
C38 C39 1.421(9) .
C39 C40 1.351(11) .
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 -0.026 -0.026 -0.026 319.9 151.8
2 0.234 -0.005 0.004 40156.5 11795.9
3 0.526 -0.026 0.026 319.9 152.8
4 0.526 0.026 0.474 319.8 152.4
5 0.974 0.026 0.526 319.8 152.2
6 0.224 0.224 0.224 319.9 152.4
7 0.276 0.224 0.776 319.9 152.5
8 0.776 0.276 0.224 319.9 151.9
9 0.724 0.276 0.776 319.9 152.4
10 0.474 0.474 0.474 319.9 151.8
11 1.026 0.474 0.526 319.9 152.8
12 0.474 0.526 0.026 319.8 152.2
13 0.026 0.526 -0.026 319.8 152.4
14 0.776 0.724 0.276 319.9 152.5
15 0.724 0.724 0.724 319.9 152.4
16 0.224 0.776 0.276 319.9 152.4
17 0.276 0.776 0.724 319.9 151.9
