#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:55:30 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551255.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_1551255
loop_
_publ_author_name
'Ai, Jing'
'Tian, Hong-Rui'
'Min, Xue'
'Wang, Zi-Chuan'
'Sun, Zhong-Ming'
_publ_section_title
;
 A fast and highly selective Congo red adsorption material based on a
 cadmium-phosphonate network.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3700
_journal_page_last               3705
_journal_paper_doi               10.1039/c9dt01545k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C96 H74 Cd4 N8 O28 P8 Si2'
_chemical_formula_weight         2541.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21yr1t
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-25 deposited with the CCDC.    2019-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                105.4310(10)
_cell_angle_beta                 95.932(2)
_cell_angle_gamma                100.167(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0172(10)
_cell_length_b                   14.5930(10)
_cell_length_c                   25.8504(18)
_cell_measurement_reflns_used    19571
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.103
_cell_measurement_theta_min      0.828
_cell_volume                     4953.8(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31606
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.103
_diffrn_reflns_theta_min         0.828
_exptl_absorpt_coefficient_mu    1.083
_exptl_crystal_colour            yelllow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       block
_exptl_crystal_F_000             2540
_refine_diff_density_max         3.208
_refine_diff_density_min         -4.169
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         19571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0601
_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)+(0.0688P)²+1.3782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14195
_reflns_number_total             19571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01545k2.cif
_cod_data_source_block           '_1'
_cod_depositor_comments          'Adding full bibliography for 1551255.cif.'
_cod_database_code               1551255
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.43327(3) 0.44197(3) 0.38509(2) 0.01883(11) Uani 1 1 d . . .
Cd2 Cd 0.76820(3) 1.17828(3) 0.31807(2) 0.01936(11) Uani 1 1 d . . .
Cd3 Cd -0.03584(4) 0.44964(4) -0.11368(2) 0.04512(17) Uani 1 1 d . . .
Cd4 Cd -0.25057(3) 0.78457(3) 0.18912(2) 0.02208(12) Uani 1 1 d . . .
Si1 Si 0.71571(11) 1.08088(10) 0.57267(6) 0.0149(3) Uani 1 1 d . . .
Si2 Si 0.21617(16) 1.07157(15) 0.07654(8) 0.0392(5) Uani 1 1 d . . .
P1 P 0.62041(11) 0.63417(10) 0.42097(6) 0.0190(3) Uani 1 1 d . . .
P2 P 0.62860(11) 1.32442(10) 0.40409(6) 0.0197(3) Uani 1 1 d . . .
P3 P 1.16960(11) 1.25499(11) 0.68875(6) 0.0205(3) Uani 1 1 d . . .
P4 P 0.37998(11) 1.05629(11) 0.72465(6) 0.0189(3) Uani 1 1 d . . .
P5 P 0.14033(11) 1.33113(10) -0.08403(6) 0.0181(3) Uani 1 1 d . . .
P6 P 0.1742(3) 0.6361(3) -0.06840(14) 0.0150(8) Uani 0.5 1 d . . P
P6' P 0.1480(4) 0.6264(3) -0.0945(2) 0.0366(11) Uani 0.5 1 d . . P
P7 P -0.14556(13) 1.03880(13) 0.21091(7) 0.0359(4) Uani 1 1 d . . .
P8 P 0.64897(17) 1.25638(18) 0.21935(8) 0.0548(6) Uani 1 1 d . . .
O1 O 0.6331(3) 0.6309(3) 0.36162(15) 0.0261(10) Uani 1 1 d . . .
H1 H 0.6913 0.6361 0.3587 0.039 Uiso 1 1 calc R U .
O2 O 0.5145(3) 0.5930(3) 0.42053(15) 0.0259(9) Uani 1 1 d . . .
O3 O 0.6909(3) 0.5855(3) 0.44605(16) 0.0282(10) Uani 1 1 d . . .
O4 O 0.7133(3) 1.4158(3) 0.42123(18) 0.0280(10) Uani 1 1 d . . .
H4 H 0.6904 1.4647 0.4247 0.042 Uiso 1 1 calc R U .
O5 O 0.6384(3) 1.2611(3) 0.34829(15) 0.0267(10) Uani 1 1 d . . .
O6 O 0.5302(3) 1.3497(3) 0.40792(16) 0.0278(10) Uani 1 1 d . . .
O7 O 1.2243(3) 1.1719(3) 0.66366(15) 0.0266(10) Uani 1 1 d . . .
H7 H 1.2631 1.1653 0.6877 0.040 Uiso 1 1 calc R U .
O8 O 1.1760(3) 1.2732(3) 0.74851(15) 0.0259(10) Uani 1 1 d . . .
O9 O 1.2055(3) 1.3434(3) 0.67042(18) 0.0320(10) Uani 1 1 d . . .
O10 O 0.3102(3) 0.9700(3) 0.68729(16) 0.0256(9) Uani 1 1 d . . .
O11 O 0.4227(3) 1.0320(3) 0.77731(16) 0.0343(11) Uani 1 1 d . . .
H11 H 0.4186 0.9732 0.7705 0.051 Uiso 1 1 calc R U .
O12 O 0.3434(3) 1.1490(3) 0.74170(15) 0.0258(9) Uani 1 1 d . . .
O13 O 0.2320(3) 1.4169(3) -0.06675(16) 0.0253(9) Uani 1 1 d . . .
H13 H 0.2146 1.4679 -0.0662 0.038 Uiso 1 1 calc R U .
O14 O 0.1336(3) 1.2718(3) -0.14202(14) 0.0207(9) Uani 1 1 d . . .
O15 O 0.0482(3) 1.3678(3) -0.07123(15) 0.0202(9) Uani 1 1 d . . .
O16 O 0.0642(5) 0.5907(4) -0.1024(2) 0.0696(19) Uani 1 1 d . . .
O17 O 0.1944(5) 0.5824(5) -0.0291(3) 0.0146(16) Uani 0.5 1 d . . P
O17' O 0.2304(8) 0.5841(7) -0.0811(6) 0.064(4) Uani 0.5 1 d . . P
O18 O 0.2615(6) 0.6377(5) -0.1029(3) 0.0363(16) Uani 0.607(6) 1 d . . P
O18' O 0.1500(9) 0.6393(8) -0.1555(5) 0.0363(16) Uani 0.393(6) 1 d . . P
H18' H 0.2067 0.6465 -0.1617 0.055 Uiso 0.393(6) 1 calc R U P
O19 O -0.2296(4) 1.0606(4) 0.1719(2) 0.0643(18) Uani 1 1 d . . .
H19 H -0.2587 1.0983 0.1902 0.096 Uiso 1 1 calc R U .
O20 O -0.1688(4) 0.9350(3) 0.2090(2) 0.0481(14) Uani 1 1 d . . .
O21 O -0.1266(3) 1.1146(3) 0.26423(16) 0.0301(10) Uani 1 1 d . . .
O22 O 0.6828(5) 1.1744(4) 0.23680(18) 0.0688(19) Uani 1 1 d . . .
O23 O 0.6312(4) 1.3306(3) 0.27123(18) 0.0429(13) Uani 1 1 d . . .
H23 H 0.6337 1.3070 0.2967 0.064 Uiso 1 1 calc R U .
O24 O 0.7130(5) 1.3085(7) 0.1895(2) 0.098(3) Uani 1 1 d . . .
O1W O 0.5074(3) 0.4521(3) 0.30612(15) 0.0269(10) Uani 1 1 d . . .
O2W O 0.3870(3) 0.4803(3) 0.47209(16) 0.0303(10) Uani 1 1 d . . .
O3W O 0.0253(5) 0.3789(5) -0.19302(19) 0.084(2) Uani 1 1 d . . .
O4W O -0.0985(4) 0.4987(4) -0.03191(18) 0.0567(16) Uani 1 1 d . . .
O5W O 0.1332(6) 0.4889(5) 0.7530(2) 0.108(3) Uani 1 1 d . . .
N1 N 0.3119(3) 0.5059(3) 0.34558(18) 0.0201(11) Uani 1 1 d . . .
N2 N 0.2926(4) 0.3217(3) 0.35470(19) 0.0250(11) Uani 1 1 d . . .
N3 N 0.8700(4) 1.3316(3) 0.3609(2) 0.0273(12) Uani 1 1 d . . .
N4 N 0.8795(4) 1.1632(4) 0.38647(18) 0.0245(11) Uani 1 1 d . . .
N5 N -0.1562(4) 0.5116(4) -0.1559(2) 0.0388(15) Uani 1 1 d . . .
N6 N -0.1851(5) 0.3349(4) -0.1363(2) 0.0479(18) Uani 1 1 d . . .
N7 N -0.3699(4) 0.7862(4) 0.1180(2) 0.0357(14) Uani 1 1 d . . .
N8 N -0.3612(4) 0.6326(4) 0.1579(2) 0.0345(14) Uani 1 1 d . . .
C1 C 0.6939(4) 0.9501(4) 0.5317(2) 0.0153(11) Uani 1 1 d . . .
C2 C 0.7469(4) 0.9211(4) 0.4902(2) 0.0193(12) Uani 1 1 d . . .
H2 H 0.7987 0.9659 0.4854 0.023 Uiso 1 1 calc R U .
C3 C 0.7249(4) 0.8266(4) 0.4555(2) 0.0218(13) Uani 1 1 d . . .
H3 H 0.7614 0.8090 0.4278 0.026 Uiso 1 1 calc R U .
C4 C 0.6481(4) 0.7588(4) 0.4624(2) 0.0171(12) Uani 1 1 d . . .
C5 C 0.5932(4) 0.7867(4) 0.5028(2) 0.0265(14) Uani 1 1 d . . .
H5 H 0.5405 0.7423 0.5072 0.032 Uiso 1 1 calc R U .
C6 C 0.6172(5) 0.8815(4) 0.5370(2) 0.0276(14) Uani 1 1 d . . .
H6 H 0.5802 0.8993 0.5645 0.033 Uiso 1 1 calc R U .
C7 C 0.6904(4) 1.1509(4) 0.5239(2) 0.0176(12) Uani 1 1 d . . .
C8 C 0.6429(4) 1.1034(4) 0.4705(2) 0.0195(12) Uani 1 1 d . . .
H8 H 0.6221 1.0360 0.4593 0.023 Uiso 1 1 calc R U .
C9 C 0.6267(4) 1.1564(4) 0.4340(2) 0.0206(12) Uani 1 1 d . . .
H9 H 0.5976 1.1239 0.3983 0.025 Uiso 1 1 calc R U .
C10 C 0.6539(4) 1.2574(4) 0.4506(2) 0.0161(11) Uani 1 1 d . . .
C11 C 0.6998(4) 1.3045(4) 0.5039(2) 0.0232(13) Uani 1 1 d . . .
H11A H 0.7180 1.3720 0.5157 0.028 Uiso 1 1 calc R U .
C12 C 0.7183(4) 1.2514(4) 0.5391(2) 0.0216(13) Uani 1 1 d . . .
H12 H 0.7506 1.2841 0.5742 0.026 Uiso 1 1 calc R U .
C13 C 0.8465(4) 1.1301(4) 0.6074(2) 0.0160(11) Uani 1 1 d . . .
C14 C 0.9170(4) 1.1667(4) 0.5794(2) 0.0235(13) Uani 1 1 d . . .
H14 H 0.8986 1.1653 0.5435 0.028 Uiso 1 1 calc R U .
C15 C 1.0137(4) 1.2051(4) 0.6040(2) 0.0245(13) Uani 1 1 d . . .
H15 H 1.0589 1.2303 0.5847 0.029 Uiso 1 1 calc R U .
C16 C 1.0434(4) 1.2063(4) 0.6568(2) 0.0185(12) Uani 1 1 d . . .
C17 C 0.9746(4) 1.1703(5) 0.6852(2) 0.0292(15) Uani 1 1 d . . .
H17 H 0.9934 1.1700 0.7207 0.035 Uiso 1 1 calc R U .
C18 C 0.8780(4) 1.1347(4) 0.6606(2) 0.0280(15) Uani 1 1 d . . .
H18 H 0.8322 1.1130 0.6806 0.034 Uiso 1 1 calc R U .
C19 C 0.6283(4) 1.0888(4) 0.6233(2) 0.0167(12) Uani 1 1 d . . .
C20 C 0.6316(4) 1.0378(4) 0.6619(2) 0.0201(12) Uani 1 1 d . . .
H20 H 0.6831 1.0064 0.6654 0.024 Uiso 1 1 calc R U .
C21 C 0.5614(4) 1.0326(4) 0.6948(2) 0.0203(12) Uani 1 1 d . . .
H21 H 0.5656 0.9976 0.7200 0.024 Uiso 1 1 calc R U .
C22 C 0.4837(4) 1.0794(4) 0.6908(2) 0.0171(12) Uani 1 1 d . . .
C23 C 0.4815(4) 1.1330(4) 0.6538(2) 0.0191(12) Uani 1 1 d . . .
H23A H 0.4315 1.1668 0.6516 0.023 Uiso 1 1 calc R U .
C24 C 0.5508(4) 1.1374(4) 0.6206(2) 0.0217(13) Uani 1 1 d . . .
H24 H 0.5466 1.1731 0.5958 0.026 Uiso 1 1 calc R U .
C25 C 0.3218(5) 0.5942(4) 0.3400(2) 0.0254(14) Uani 1 1 d . . .
H25 H 0.3825 0.6369 0.3524 0.031 Uiso 1 1 calc R U .
C26 C 0.2445(5) 0.6264(4) 0.3161(2) 0.0292(15) Uani 1 1 d . . .
H26 H 0.2538 0.6897 0.3136 0.035 Uiso 1 1 calc R U .
C27 C 0.1576(5) 0.5654(4) 0.2971(2) 0.0270(14) Uani 1 1 d . . .
H27 H 0.1066 0.5859 0.2805 0.032 Uiso 1 1 calc R U .
C28 C 0.1423(4) 0.4704(4) 0.3018(2) 0.0234(13) Uani 1 1 d . . .
C29 C 0.0532(5) 0.4004(5) 0.2808(2) 0.0303(15) Uani 1 1 d . . .
H29 H 0.0005 0.4177 0.2636 0.036 Uiso 1 1 calc R U .
C30 C 0.0435(4) 0.3096(5) 0.2852(2) 0.0304(15) Uani 1 1 d . . .
H30 H -0.0157 0.2653 0.2710 0.037 Uiso 1 1 calc R U .
C31 C 0.1227(4) 0.2798(4) 0.3115(2) 0.0258(14) Uani 1 1 d . . .
C32 C 0.1145(5) 0.1874(4) 0.3194(3) 0.0328(16) Uani 1 1 d . . .
H32 H 0.0553 0.1422 0.3079 0.039 Uiso 1 1 calc R U .
C33 C 0.1934(5) 0.1649(5) 0.3440(3) 0.0361(16) Uani 1 1 d . . .
H33 H 0.1883 0.1040 0.3496 0.043 Uiso 1 1 calc R U .
C34 C 0.2829(5) 0.2330(4) 0.3609(3) 0.0303(15) Uani 1 1 d . . .
H34 H 0.3368 0.2158 0.3770 0.036 Uiso 1 1 calc R U .
C35 C 0.2137(4) 0.3458(4) 0.3310(2) 0.0215(13) Uani 1 1 d . . .
C36 C 0.2239(4) 0.4440(4) 0.3263(2) 0.0223(13) Uani 1 1 d . . .
C37 C 0.8624(5) 1.4146(4) 0.3513(3) 0.0327(16) Uani 1 1 d . . .
H37 H 0.8111 1.4145 0.3254 0.039 Uiso 1 1 calc R U .
C38 C 0.9284(5) 1.5034(5) 0.3784(3) 0.0419(19) Uani 1 1 d . . .
H38 H 0.9209 1.5608 0.3708 0.050 Uiso 1 1 calc R U .
C39 C 1.0033(6) 1.5025(5) 0.4158(3) 0.048(2) Uani 1 1 d . . .
H39 H 1.0476 1.5603 0.4343 0.058 Uiso 1 1 calc R U .
C40 C 1.0150(5) 1.4166(5) 0.4270(3) 0.0370(17) Uani 1 1 d . . .
C41 C 1.0948(5) 1.4105(6) 0.4642(3) 0.051(2) Uani 1 1 d . . .
H41 H 1.1409 1.4669 0.4828 0.062 Uiso 1 1 calc R U .
C42 C 1.1051(5) 1.3271(6) 0.4730(3) 0.051(2) Uani 1 1 d . . .
H42 H 1.1599 1.3253 0.4960 0.061 Uiso 1 1 calc R U .
C43 C 1.0314(5) 1.2382(5) 0.4470(3) 0.0359(17) Uani 1 1 d . . .
C44 C 1.0378(6) 1.1489(6) 0.4548(3) 0.050(2) Uani 1 1 d . . .
H44 H 1.0905 1.1439 0.4781 0.060 Uiso 1 1 calc R U .
C45 C 0.9667(6) 1.0686(5) 0.4283(3) 0.0434(19) Uani 1 1 d . . .
H45 H 0.9711 1.0082 0.4327 0.052 Uiso 1 1 calc R U .
C46 C 0.8872(5) 1.0783(5) 0.3946(2) 0.0329(15) Uani 1 1 d . . .
H46 H 0.8380 1.0237 0.3772 0.040 Uiso 1 1 calc R U .
C47 C 0.9513(5) 1.2432(5) 0.4113(2) 0.0283(15) Uani 1 1 d . . .
C48 C 0.9445(4) 1.3321(4) 0.3992(2) 0.0256(14) Uani 1 1 d . . .
C49 C 0.1982(5) 1.1449(5) 0.0290(2) 0.0311(15) Uani 1 1 d . . .
C50 C 0.2194(5) 1.2458(5) 0.0479(2) 0.0361(17) Uani 1 1 d . . .
H50 H 0.2463 1.2760 0.0842 0.043 Uiso 1 1 calc R U .
C51 C 0.2020(5) 1.3019(4) 0.0148(2) 0.0272(14) Uani 1 1 d . . .
H51 H 0.2155 1.3693 0.0290 0.033 Uiso 1 1 calc R U .
C52 C 0.1638(4) 1.2584(4) -0.0403(2) 0.0209(13) Uani 1 1 d . . .
C53 C 0.1435(5) 1.1578(4) -0.0603(2) 0.0278(14) Uani 1 1 d . . .
H53 H 0.1193 1.1277 -0.0970 0.033 Uiso 1 1 calc R U .
C54 C 0.1594(5) 1.1017(5) -0.0257(3) 0.0337(16) Uani 1 1 d . . .
H54 H 0.1439 1.0343 -0.0392 0.040 Uiso 1 1 calc R U .
C55 C 0.2033(6) 0.9429(5) 0.0337(3) 0.0399(18) Uani 1 1 d . . .
C56 C 0.2734(6) 0.9156(5) 0.0031(3) 0.048(2) Uani 1 1 d . . .
H56 H 0.3313 0.9606 0.0065 0.058 Uiso 1 1 calc R U .
C57 C 0.2612(6) 0.8243(5) -0.0322(4) 0.056(2) Uani 1 1 d . . .
H57 H 0.3101 0.8085 -0.0526 0.068 Uiso 1 1 calc R U .
C58 C 0.1766(6) 0.7562(5) -0.0375(3) 0.0425(19) Uani 1 1 d . . .
C59 C 0.1028(5) 0.7815(6) -0.0092(3) 0.047(2) Uani 1 1 d . . .
H59 H 0.0445 0.7365 -0.0135 0.057 Uiso 1 1 calc R U .
C60 C 0.1161(6) 0.8757(5) 0.0262(3) 0.0433(19) Uani 1 1 d . . .
H60 H 0.0658 0.8933 0.0449 0.052 Uiso 1 1 calc R U .
C61 C 0.1186(6) 1.0734(5) 0.1201(3) 0.0411(18) Uani 1 1 d . . .
C62 C 0.0461(6) 1.1259(5) 0.1170(3) 0.0455(19) Uani 1 1 d . . .
H62 H 0.0504 1.1677 0.0954 0.055 Uiso 1 1 calc R U .
C63 C -0.0320(5) 1.1186(5) 0.1448(3) 0.0410(18) Uani 1 1 d . . .
H63 H -0.0791 1.1553 0.1420 0.049 Uiso 1 1 calc R U .
C64 C -0.0404(5) 1.0562(5) 0.1771(3) 0.0360(17) Uani 1 1 d . . .
C65 C 0.0311(5) 1.0052(5) 0.1815(3) 0.0387(17) Uani 1 1 d . . .
H65 H 0.0263 0.9642 0.2037 0.046 Uiso 1 1 calc R U .
C66 C 0.1104(5) 1.0122(5) 0.1542(3) 0.0421(18) Uani 1 1 d . . .
H66 H 0.1583 0.9767 0.1582 0.050 Uiso 1 1 calc R U .
C67 C 0.3410(6) 1.1221(5) 0.1185(3) 0.0428(19) Uani 1 1 d . . .
C68 C 0.3596(7) 1.1294(6) 0.1731(3) 0.057(2) Uani 1 1 d . . .
H68 H 0.3088 1.1072 0.1901 0.068 Uiso 1 1 calc R U .
C69 C 0.4525(7) 1.1692(6) 0.2029(3) 0.059(2) Uani 1 1 d . . .
H69 H 0.4635 1.1723 0.2395 0.071 Uiso 1 1 calc R U .
C70 C 0.5300(6) 1.2047(5) 0.1788(3) 0.044(2) Uani 1 1 d . . .
C71 C 0.5119(6) 1.1979(6) 0.1249(3) 0.053(2) Uani 1 1 d . . .
H71 H 0.5626 1.2201 0.1078 0.064 Uiso 1 1 calc R U .
C72 C 0.4194(6) 1.1583(6) 0.0956(3) 0.055(2) Uani 1 1 d . . .
H72 H 0.4088 1.1557 0.0591 0.066 Uiso 1 1 calc R U .
C73 C -0.1440(5) 0.5972(5) -0.1640(2) 0.0367(17) Uani 1 1 d . . .
H73 H -0.0824 0.6384 -0.1525 0.044 Uiso 1 1 calc R U .
C74 C -0.2187(5) 0.6301(5) -0.1890(2) 0.0376(17) Uani 1 1 d . . .
H74 H -0.2073 0.6922 -0.1933 0.045 Uiso 1 1 calc R U .
C75 C -0.3087(5) 0.5697(5) -0.2071(2) 0.0359(17) Uani 1 1 d . . .
H75 H -0.3589 0.5901 -0.2243 0.043 Uiso 1 1 calc R U .
C76 C -0.3255(5) 0.4780(5) -0.1999(2) 0.0336(17) Uani 1 1 d . . .
C77 C -0.4163(5) 0.4088(6) -0.2191(2) 0.0393(18) Uani 1 1 d . . .
H77 H -0.4670 0.4245 -0.2390 0.047 Uiso 1 1 calc R U .
C78 C -0.4310(6) 0.3222(6) -0.2095(2) 0.0411(19) Uani 1 1 d . . .
H78 H -0.4916 0.2795 -0.2224 0.049 Uiso 1 1 calc R U .
C79 C -0.3543(5) 0.2938(5) -0.1793(2) 0.0375(17) Uani 1 1 d . . .
C80 C -0.3667(6) 0.2056(6) -0.1664(3) 0.050(2) Uani 1 1 d . . .
H80 H -0.4266 0.1614 -0.1771 0.060 Uiso 1 1 calc R U .
C81 C -0.2893(7) 0.1856(6) -0.1380(3) 0.059(2) Uani 1 1 d . . .
H81 H -0.2968 0.1288 -0.1275 0.071 Uiso 1 1 calc R U .
C82 C -0.1984(7) 0.2514(6) -0.1246(3) 0.060(3) Uani 1 1 d . . .
H82 H -0.1454 0.2356 -0.1068 0.072 Uiso 1 1 calc R U .
C83 C -0.2610(6) 0.3572(5) -0.1628(2) 0.0388(18) Uani 1 1 d . . .
C84 C -0.2465(5) 0.4511(5) -0.1733(2) 0.0350(17) Uani 1 1 d . . .
C85 C -0.3770(5) 0.8619(6) 0.0992(3) 0.045(2) Uani 1 1 d . . .
H85 H -0.3309 0.9196 0.1150 0.054 Uiso 1 1 calc R U .
C86 C -0.4481(7) 0.8598(8) 0.0579(3) 0.071(3) Uani 1 1 d . . .
H86 H -0.4492 0.9148 0.0464 0.086 Uiso 1 1 calc R U .
C87 C -0.5160(6) 0.7778(9) 0.0343(3) 0.072(3) Uani 1 1 d . . .
H87 H -0.5646 0.7759 0.0064 0.087 Uiso 1 1 calc R U .
C88 C -0.5135(5) 0.6945(7) 0.0519(3) 0.058(3) Uani 1 1 d . . .
C89 C -0.5820(6) 0.6028(9) 0.0295(3) 0.077(3) Uani 1 1 d . . .
H89 H -0.6321 0.5964 0.0013 0.093 Uiso 1 1 calc R U .
C90 C -0.5757(6) 0.5272(8) 0.0478(3) 0.067(3) Uani 1 1 d . . .
H90 H -0.6210 0.4687 0.0324 0.080 Uiso 1 1 calc R U .
C91 C -0.4999(5) 0.5346(6) 0.0912(3) 0.050(2) Uani 1 1 d . . .
C92 C -0.4912(6) 0.4570(6) 0.1114(3) 0.062(3) Uani 1 1 d . . .
H92 H -0.5352 0.3977 0.0960 0.074 Uiso 1 1 calc R U .
C93 C -0.4182(6) 0.4657(6) 0.1542(3) 0.059(2) Uani 1 1 d . . .
H93 H -0.4116 0.4137 0.1677 0.070 Uiso 1 1 calc R U .
C94 C -0.3543(5) 0.5583(5) 0.1761(3) 0.0438(19) Uani 1 1 d . . .
H94 H -0.3049 0.5666 0.2049 0.053 Uiso 1 1 calc R U .
C95 C -0.4324(4) 0.6222(6) 0.1147(3) 0.041(2) Uani 1 1 d . . .
C96 C -0.4376(5) 0.7038(6) 0.0949(3) 0.044(2) 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'
Cd Cd -0.8075 1.2024 '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'
Si Si 0.0817 0.0704 '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
O2 Cd1 O6 106.16(15) . 1_545
O2 Cd1 N2 153.99(16) . .
O6 Cd1 N2 96.78(16) 1_545 .
O2 Cd1 N1 86.55(15) . .
O6 Cd1 N1 166.65(15) 1_545 .
N2 Cd1 N1 71.81(17) . .
O2 Cd1 O2W 78.43(14) . .
O6 Cd1 O2W 91.69(15) 1_545 .
N2 Cd1 O2W 88.98(16) . .
N1 Cd1 O2W 94.94(15) . .
O2 Cd1 O1W 84.50(14) . .
O6 Cd1 O1W 93.33(14) 1_545 .
N2 Cd1 O1W 106.59(15) . .
N1 Cd1 O1W 83.67(15) . .
O2W Cd1 O1W 162.93(14) . .
O10 Cd2 O21 90.08(15) 2_676 1_655
O10 Cd2 O22 92.3(2) 2_676 .
O21 Cd2 O22 82.97(17) 1_655 .
O10 Cd2 N4 86.61(16) 2_676 .
O21 Cd2 N4 82.74(16) 1_655 .
O22 Cd2 N4 165.67(17) . .
O10 Cd2 N3 155.66(17) 2_676 .
O21 Cd2 N3 97.80(16) 1_655 .
O22 Cd2 N3 111.4(2) . .
N4 Cd2 N3 71.72(18) . .
O10 Cd2 O5 96.68(14) 2_676 .
O21 Cd2 O5 160.70(15) 1_655 .
O22 Cd2 O5 78.72(16) . .
N4 Cd2 O5 115.61(15) . .
N3 Cd2 O5 83.39(15) . .
O16 Cd3 O15 105.62(17) . 1_545
O16 Cd3 O3W 91.1(2) . .
O15 Cd3 O3W 87.95(17) 1_545 .
O16 Cd3 N5 86.7(2) . .
O15 Cd3 N5 166.82(19) 1_545 .
O3W Cd3 N5 96.73(18) . .
O16 Cd3 O4W 95.5(2) . .
O15 Cd3 O4W 85.62(16) 1_545 .
O3W Cd3 O4W 171.8(2) . .
N5 Cd3 O4W 88.50(17) . .
O16 Cd3 N6 157.3(2) . .
O15 Cd3 N6 96.46(18) 1_545 .
O3W Cd3 N6 94.8(2) . .
N5 Cd3 N6 70.9(2) . .
O4W Cd3 N6 81.0(2) . .
O20 Cd4 O8 103.29(18) . 2_676
O20 Cd4 O14 91.61(15) . 2_575
O8 Cd4 O14 81.30(13) 2_676 2_575
O20 Cd4 N8 168.9(2) . .
O8 Cd4 N8 87.41(18) 2_676 .
O14 Cd4 N8 92.92(16) 2_575 .
O20 Cd4 N7 98.7(2) . .
O8 Cd4 N7 157.73(18) 2_676 .
O14 Cd4 N7 101.44(15) 2_575 .
N8 Cd4 N7 70.4(2) . .
O20 Cd4 O12 84.09(15) . 2_576
O8 Cd4 O12 86.41(14) 2_676 2_576
O14 Cd4 O12 165.71(14) 2_575 2_576
N8 Cd4 O12 93.81(15) . 2_576
N7 Cd4 O12 92.70(16) . 2_576
C7 Si1 C1 106.6(2) . .
C7 Si1 C19 111.8(2) . .
C1 Si1 C19 107.1(2) . .
C7 Si1 C13 107.7(3) . .
C1 Si1 C13 112.4(2) . .
C19 Si1 C13 111.3(2) . .
C61 Si2 C49 110.4(3) . .
C61 Si2 C67 111.2(3) . .
C49 Si2 C67 108.5(3) . .
C61 Si2 C55 107.9(3) . .
C49 Si2 C55 106.7(3) . .
C67 Si2 C55 112.1(3) . .
O2 P1 O3 114.3(2) . .
O2 P1 O1 107.3(2) . .
O3 P1 O1 112.5(2) . .
O2 P1 C4 107.8(2) . .
O3 P1 C4 105.7(2) . .
O1 P1 C4 109.2(2) . .
O6 P2 O5 114.5(2) . .
O6 P2 O4 112.3(2) . .
O5 P2 O4 108.6(2) . .
O6 P2 C10 110.1(2) . .
O5 P2 C10 105.9(2) . .
O4 P2 C10 104.7(2) . .
O8 P3 O9 115.3(3) . .
O8 P3 O7 111.1(2) . .
O9 P3 O7 109.5(2) . .
O8 P3 C16 109.3(3) . .
O9 P3 C16 107.1(3) . .
O7 P3 C16 103.9(2) . .
O10 P4 O12 117.2(2) . .
O10 P4 O11 110.5(3) . .
O12 P4 O11 108.8(2) . .
O10 P4 C22 106.8(2) . .
O12 P4 C22 107.8(2) . .
O11 P4 C22 105.1(3) . .
O14 P5 O15 114.2(2) . .
O14 P5 O13 111.3(2) . .
O15 P5 O13 110.7(2) . .
O14 P5 C52 109.0(2) . .
O15 P5 C52 107.6(2) . .
O13 P5 C52 103.4(3) . .
P6' P6 O17' 96.5(8) . .
P6' P6 O17 138.0(7) . .
O17' P6 O17 66.8(8) . .
P6' P6 O18 79.4(7) . .
O17' P6 O18 45.4(7) . .
O17 P6 O18 107.6(5) . .
P6' P6 O16 39.4(6) . .
O17' P6 O16 112.7(6) . .
O17 P6 O16 109.7(4) . .
O18 P6 O16 116.5(4) . .
P6' P6 C58 104.9(7) . .
O17' P6 C58 139.2(6) . .
O17 P6 C58 112.6(4) . .
O18 P6 C58 104.9(4) . .
O16 P6 C58 105.7(4) . .
P6 P6' O16 118.3(9) . .
P6 P6' O17' 54.9(7) . .
O16 P6' O17' 127.8(6) . .
P6 P6' O18 75.3(6) . .
O16 P6' O18 157.4(6) . .
O17' P6' O18 43.0(5) . .
P6 P6' O18' 146.5(9) . .
O16 P6' O18' 95.0(6) . .
O17' P6' O18' 108.5(8) . .
O18 P6' O18' 74.6(5) . .
P6 P6' C58 55.4(6) . .
O16 P6' C58 110.7(5) . .
O17' P6' C58 103.1(6) . .
O18 P6' C58 91.8(4) . .
O18' P6' C58 111.3(5) . .
P6 P6' O17 28.8(5) . .
O16 P6' O17 100.3(5) . .
O17' P6' O17 46.6(6) . .
O18 P6' O17 84.0(4) . .
O18' P6' O17 155.0(6) . .
C58 P6' O17 81.7(3) . .
O20 P7 O21 119.5(3) . .
O20 P7 O19 109.4(3) . .
O21 P7 O19 108.6(3) . .
O20 P7 C64 107.1(3) . .
O21 P7 C64 108.6(3) . .
O19 P7 C64 102.3(3) . .
O24 P8 O22 117.7(4) . .
O24 P8 O23 109.4(4) . .
O22 P8 O23 107.5(3) . .
O24 P8 C70 109.7(3) . .
O22 P8 C70 106.3(4) . .
O23 P8 C70 105.5(3) . .
P1 O2 Cd1 128.2(2) . .
P2 O5 Cd2 131.1(2) . .
P2 O6 Cd1 144.0(3) . 1_565
P3 O8 Cd4 135.1(2) . 2_676
P4 O10 Cd2 142.3(3) . 2_676
P4 O12 Cd4 134.9(2) . 2_576
P5 O14 Cd4 131.1(2) . 2_575
P5 O15 Cd3 129.0(2) . 1_565
P6' O16 P6 22.3(3) . .
P6' O16 Cd3 141.0(4) . .
P6 O16 Cd3 131.1(4) . .
P6 O17 O17' 47.7(5) . .
P6 O17 P6' 13.2(2) . .
O17' O17 P6' 45.2(5) . .
O18 O17' P6 85.7(8) . .
O18 O17' P6' 75.9(8) . .
P6 O17' P6' 28.6(3) . .
O18 O17' O17 140.4(10) . .
P6 O17' O17 65.5(8) . .
P6' O17' O17 88.2(8) . .
O17' O18 P6 48.8(6) . .
O17' O18 P6' 61.0(7) . .
P6 O18 P6' 25.3(2) . .
P7 O20 Cd4 159.7(4) . .
P7 O21 Cd2 131.0(2) . 1_455
P8 O22 Cd2 129.2(3) . .
C25 N1 C36 117.9(5) . .
C25 N1 Cd1 126.7(4) . .
C36 N1 Cd1 115.3(4) . .
C34 N2 C35 118.7(5) . .
C34 N2 Cd1 124.7(4) . .
C35 N2 Cd1 116.6(4) . .
C37 N3 C48 118.4(6) . .
C37 N3 Cd2 127.0(5) . .
C48 N3 Cd2 114.6(4) . .
C46 N4 C47 119.4(5) . .
C46 N4 Cd2 123.4(4) . .
C47 N4 Cd2 115.8(4) . .
C73 N5 C84 118.1(6) . .
C73 N5 Cd3 126.1(5) . .
C84 N5 Cd3 115.8(5) . .
C82 N6 C83 118.8(7) . .
C82 N6 Cd3 124.4(5) . .
C83 N6 Cd3 116.8(5) . .
C85 N7 C96 117.0(6) . .
C85 N7 Cd4 126.1(5) . .
C96 N7 Cd4 116.9(5) . .
C94 N8 C95 119.7(6) . .
C94 N8 Cd4 124.5(5) . .
C95 N8 Cd4 115.6(5) . .
C6 C1 C2 117.2(5) . .
C6 C1 Si1 121.5(4) . .
C2 C1 Si1 120.8(4) . .
C1 C2 C3 121.8(5) . .
C4 C3 C2 119.6(5) . .
C5 C4 C3 119.5(5) . .
C5 C4 P1 119.0(4) . .
C3 C4 P1 121.5(4) . .
C4 C5 C6 119.6(5) . .
C1 C6 C5 122.3(5) . .
C12 C7 C8 117.8(5) . .
C12 C7 Si1 121.1(4) . .
C8 C7 Si1 121.1(4) . .
C9 C8 C7 120.5(5) . .
C10 C9 C8 120.5(5) . .
C9 C10 C11 118.8(5) . .
C9 C10 P2 119.9(4) . .
C11 C10 P2 121.2(4) . .
C12 C11 C10 120.2(5) . .
C11 C12 C7 122.1(5) . .
C18 C13 C14 116.7(5) . .
C18 C13 Si1 123.5(4) . .
C14 C13 Si1 119.7(4) . .
C15 C14 C13 121.4(5) . .
C16 C15 C14 120.5(6) . .
C15 C16 C17 119.0(5) . .
C15 C16 P3 120.6(4) . .
C17 C16 P3 120.4(4) . .
C18 C17 C16 119.7(6) . .
C13 C18 C17 122.7(6) . .
C20 C19 C24 116.9(5) . .
C20 C19 Si1 121.0(4) . .
C24 C19 Si1 121.8(4) . .
C21 C20 C19 122.2(5) . .
C20 C21 C22 120.2(5) . .
C21 C22 C23 118.1(5) . .
C21 C22 P4 120.8(4) . .
C23 C22 P4 120.4(4) . .
C24 C23 C22 121.7(5) . .
C23 C24 C19 120.9(5) . .
N1 C25 C26 122.7(6) . .
C27 C26 C25 119.3(6) . .
C26 C27 C28 120.7(6) . .
C27 C28 C36 116.2(5) . .
C27 C28 C29 123.8(6) . .
C36 C28 C29 119.8(6) . .
C30 C29 C28 121.3(6) . .
C29 C30 C31 121.3(6) . .
C35 C31 C32 117.4(6) . .
C35 C31 C30 119.3(6) . .
C32 C31 C30 123.3(6) . .
C33 C32 C31 119.5(6) . .
C32 C33 C34 120.2(6) . .
N2 C34 C33 121.8(6) . .
N2 C35 C31 122.5(6) . .
N2 C35 C36 118.3(5) . .
C31 C35 C36 119.2(5) . .
N1 C36 C28 123.0(5) . .
N1 C36 C35 118.0(5) . .
C28 C36 C35 119.0(5) . .
N3 C37 C38 123.1(7) . .
C39 C38 C37 117.9(7) . .
C38 C39 C40 121.2(7) . .
C39 C40 C48 117.1(7) . .
C39 C40 C41 123.6(7) . .
C48 C40 C41 119.3(7) . .
C42 C41 C40 122.1(7) . .
C41 C42 C43 120.6(7) . .
C44 C43 C47 118.6(7) . .
C44 C43 C42 123.3(7) . .
C47 C43 C42 118.1(7) . .
C45 C44 C43 119.9(7) . .
C44 C45 C46 119.0(7) . .
N4 C46 C45 122.1(6) . .
N4 C47 C43 120.9(6) . .
N4 C47 C48 118.3(5) . .
C43 C47 C48 120.8(6) . .
N3 C48 C40 122.3(6) . .
N3 C48 C47 118.8(5) . .
C40 C48 C47 118.9(6) . .
C54 C49 C50 117.8(6) . .
C54 C49 Si2 121.9(5) . .
C50 C49 Si2 120.3(5) . .
C51 C50 C49 121.9(6) . .
C50 C51 C52 120.3(6) . .
C53 C52 C51 118.8(5) . .
C53 C52 P5 120.5(4) . .
C51 C52 P5 120.7(4) . .
C52 C53 C54 120.1(6) . .
C49 C54 C53 121.1(6) . .
C56 C55 C60 117.6(7) . .
C56 C55 Si2 121.5(6) . .
C60 C55 Si2 120.3(5) . .
C57 C56 C55 122.4(7) . .
C56 C57 C58 119.8(7) . .
C59 C58 C57 119.8(7) . .
C59 C58 P6 120.0(6) . .
C57 C58 P6 119.0(5) . .
C59 C58 P6' 118.0(6) . .
C57 C58 P6' 121.5(5) . .
P6 C58 P6' 19.65(17) . .
C58 C59 C60 119.5(7) . .
C55 C60 C59 120.8(6) . .
C62 C61 C66 117.1(7) . .
C62 C61 Si2 122.7(5) . .
C66 C61 Si2 119.9(5) . .
C63 C62 C61 122.4(7) . .
C62 C63 C64 119.9(7) . .
C63 C64 C65 118.7(7) . .
C63 C64 P7 121.3(5) . .
C65 C64 P7 120.0(6) . .
C64 C65 C66 122.2(7) . .
C65 C66 C61 119.7(7) . .
C68 C67 C72 116.7(8) . .
C68 C67 Si2 123.0(6) . .
C72 C67 Si2 120.2(5) . .
C69 C68 C67 121.2(8) . .
C68 C69 C70 120.8(7) . .
C71 C70 C69 118.2(8) . .
C71 C70 P8 122.6(6) . .
C69 C70 P8 119.1(5) . .
C70 C71 C72 120.4(8) . .
C71 C72 C67 122.6(7) . .
N5 C73 C74 123.4(7) . .
C75 C74 C73 118.8(7) . .
C74 C75 C76 120.2(6) . .
C75 C76 C84 117.4(7) . .
C75 C76 C77 124.0(6) . .
C84 C76 C77 118.6(7) . .
C78 C77 C76 122.2(7) . .
C77 C78 C79 121.2(7) . .
C80 C79 C83 117.9(7) . .
C80 C79 C78 123.6(7) . .
C83 C79 C78 118.5(7) . .
C81 C80 C79 119.0(8) . .
C80 C81 C82 119.4(8) . .
N6 C82 C81 122.7(7) . .
N6 C83 C79 122.3(7) . .
N6 C83 C84 118.2(7) . .
C79 C83 C84 119.5(6) . .
N5 C84 C76 122.1(7) . .
N5 C84 C83 118.2(6) . .
C76 C84 C83 119.7(7) . .
N7 C85 C86 124.1(8) . .
C87 C86 C85 119.6(10) . .
C86 C87 C88 119.8(8) . .
C87 C88 C96 116.6(8) . .
C87 C88 C89 124.6(8) . .
C96 C88 C89 118.8(9) . .
C90 C89 C88 121.7(9) . .
C89 C90 C91 120.6(9) . .
C92 C91 C95 118.0(8) . .
C92 C91 C90 122.1(8) . .
C95 C91 C90 119.8(9) . .
C93 C92 C91 121.5(7) . .
C92 C93 C94 116.2(9) . .
N8 C94 C93 123.4(8) . .
N8 C95 C91 121.1(8) . .
N8 C95 C96 118.8(6) . .
C91 C95 C96 120.1(7) . .
N7 C96 C88 123.0(8) . .
N7 C96 C95 118.2(6) . .
C88 C96 C95 118.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.194(4) .
Cd1 O6 2.216(4) 1_545
Cd1 N2 2.305(5) .
Cd1 N1 2.348(5) .
Cd1 O2W 2.356(4) .
Cd1 O1W 2.411(4) .
Cd2 O10 2.208(4) 2_676
Cd2 O21 2.279(4) 1_655
Cd2 O22 2.289(5) .
Cd2 N4 2.316(5) .
Cd2 N3 2.345(5) .
Cd2 O5 2.439(4) .
Cd3 O16 2.206(7) .
Cd3 O15 2.224(4) 1_545
Cd3 O3W 2.357(5) .
Cd3 N5 2.354(5) .
Cd3 O4W 2.356(5) .
Cd3 N6 2.348(7) .
Cd4 O20 2.188(5) .
Cd4 O8 2.256(4) 2_676
Cd4 O14 2.281(4) 2_575
Cd4 N8 2.356(5) .
Cd4 N7 2.362(5) .
Cd4 O12 2.416(4) 2_576
Si1 C7 1.866(6) .
Si1 C1 1.873(5) .
Si1 C19 1.878(6) .
Si1 C13 1.881(6) .
Si2 C61 1.858(7) .
Si2 C49 1.858(6) .
Si2 C67 1.873(8) .
Si2 C55 1.876(7) .
P1 O2 1.498(4) .
P1 O3 1.504(4) .
P1 O1 1.552(4) .
P1 C4 1.799(5) .
P2 O6 1.495(4) .
P2 O5 1.527(4) .
P2 O4 1.550(4) .
P2 C10 1.786(5) .
P3 O8 1.487(4) .
P3 O9 1.513(4) .
P3 O7 1.578(4) .
P3 C16 1.805(6) .
P4 O10 1.483(4) .
P4 O12 1.503(4) .
P4 O11 1.581(4) .
P4 C22 1.800(6) .
P5 O14 1.502(4) .
P5 O15 1.517(4) .
P5 O13 1.560(4) .
P5 C52 1.787(6) .
P6 P6' 0.700(5) .
P6 O17' 1.198(11) .
P6 O17 1.474(8) .
P6 O18 1.588(8) .
P6 O16 1.624(6) .
P6 C58 1.714(7) .
P6' O16 1.171(8) .
P6' O17' 1.455(11) .
P6' O18 1.613(9) .
P6' O18' 1.639(12) .
P6' C58 2.012(9) .
P6' O17 2.048(9) .
P7 O20 1.478(5) .
P7 O21 1.484(4) .
P7 O19 1.601(6) .
P7 C64 1.804(7) .
P8 O24 1.480(7) .
P8 O22 1.518(5) .
P8 O23 1.557(5) .
P8 C70 1.795(8) .
O6 Cd1 2.216(4) 1_565
O8 Cd4 2.256(4) 2_676
O10 Cd2 2.208(4) 2_676
O12 Cd4 2.416(4) 2_576
O14 Cd4 2.281(4) 2_575
O15 Cd3 2.224(4) 1_565
O17 O17' 1.489(16) .
O17' O18 1.134(13) .
O21 Cd2 2.279(4) 1_455
N1 C25 1.320(7) .
N1 C36 1.351(7) .
N2 C34 1.331(8) .
N2 C35 1.353(7) .
N3 C37 1.319(8) .
N3 C48 1.361(8) .
N4 C46 1.331(8) .
N4 C47 1.356(7) .
N5 C73 1.305(9) .
N5 C84 1.364(9) .
N6 C82 1.318(10) .
N6 C83 1.342(8) .
N7 C85 1.335(9) .
N7 C96 1.342(9) .
N8 C94 1.306(9) .
N8 C95 1.375(9) .
C1 C6 1.379(8) .
C1 C2 1.384(7) .
C2 C3 1.391(7) .
C3 C4 1.389(8) .
C4 C5 1.378(8) .
C5 C6 1.390(8) .
C7 C12 1.385(7) .
C7 C8 1.402(7) .
C8 C9 1.394(8) .
C9 C10 1.391(7) .
C10 C11 1.393(7) .
C11 C12 1.374(8) .
C13 C18 1.379(8) .
C13 C14 1.397(8) .
C14 C15 1.385(8) .
C15 C16 1.381(8) .
C16 C17 1.385(8) .
C17 C18 1.381(8) .
C19 C20 1.395(8) .
C19 C24 1.405(8) .
C20 C21 1.373(8) .
C21 C22 1.393(8) .
C22 C23 1.388(8) .
C23 C24 1.367(8) .
C25 C26 1.405(8) .
C26 C27 1.334(9) .
C27 C28 1.404(8) .
C28 C36 1.412(8) .
C28 C29 1.418(8) .
C29 C30 1.345(9) .
C30 C31 1.433(9) .
C31 C35 1.409(8) .
C31 C32 1.403(9) .
C32 C33 1.353(9) .
C33 C34 1.403(8) .
C35 C36 1.454(8) .
C37 C38 1.409(9) .
C38 C39 1.357(11) .
C39 C40 1.393(11) .
C40 C48 1.402(8) .
C40 C41 1.428(11) .
C41 C42 1.327(11) .
C42 C43 1.456(10) .
C43 C44 1.387(10) .
C43 C47 1.403(9) .
C44 C45 1.362(10) .
C45 C46 1.394(9) .
C47 C48 1.430(9) .
C49 C54 1.390(9) .
C49 C50 1.389(9) .
C50 C51 1.364(9) .
C51 C52 1.402(8) .
C52 C53 1.387(8) .
C53 C54 1.391(8) .
C55 C56 1.372(9) .
C55 C60 1.385(10) .
C56 C57 1.370(10) .
C57 C58 1.376(10) .
C58 C59 1.374(9) .
C59 C60 1.403(10) .
C61 C62 1.383(10) .
C61 C66 1.413(9) .
C62 C63 1.374(10) .
C63 C64 1.386(10) .
C64 C65 1.364(9) .
C65 C66 1.381(9) .
C67 C68 1.379(9) .
C67 C72 1.391(11) .
C68 C69 1.384(12) .
C69 C70 1.397(11) .
C70 C71 1.364(9) .
C71 C72 1.374(11) .
C73 C74 1.396(9) .
C74 C75 1.360(10) .
C75 C76 1.382(10) .
C76 C84 1.412(8) .
C76 C77 1.427(10) .
C77 C78 1.337(10) .
C78 C79 1.446(9) .
C79 C80 1.399(10) .
C79 C83 1.413(10) .
C80 C81 1.365(11) .
C81 C82 1.402(12) .
C83 C84 1.449(10) .
C85 C86 1.373(10) .
C86 C87 1.341(13) .
C87 C88 1.411(13) .
C88 C96 1.418(10) .
C88 C89 1.438(13) .
C89 C90 1.325(14) .
C90 C91 1.431(12) .
C91 C92 1.386(13) .
C91 C95 1.393(10) .
C92 C93 1.390(12) .
C93 C94 1.417(10) .
C95 C96 1.425(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
_platon_squeeze_void_content
1 0.212 0.955 0.243 18 1 ' '
2 0.788 1.045 0.757 18 1 ' '
