#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179933 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/28/7022826.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_7022826
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Narayanan, Ramakirushnan Suriya'
_publ_section_title
;
 Metalation studies of 3- and 4-pyridyloxycyclophosphazenes:
 metallamacrocycles to coordination polymers.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6619
_journal_page_last               6632
_journal_paper_doi               10.1039/c3dt33084b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '0.5(C136 H96 Cd2 N24 O36 P12), C H2 Cl2'
_chemical_formula_sum            'C69 H50 Cd Cl2 N12 O18 P6'
_chemical_formula_weight         1704.33
_chemical_name_systematic
;
?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-06-22
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.874(5)
_cell_length_b                   11.337(5)
_cell_length_c                   21.874(5)
_cell_measurement_reflns_used    5780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.953
_cell_measurement_theta_min      2.257
_cell_volume                     7904(4)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7347
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.492931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0686 before and 0.0382 after correction.
The Ratio of minimum to maximum transmission is 0.4929.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0741
_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)+(0.1255P)²+19.9690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                5390
_reflns_number_total             7347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33084b.txt
_cod_data_source_block           908597
_cod_original_cell_volume        7904.3
_cod_database_code               7022826
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x+1/2, -y, -z+1/2'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x-1/2, y, z-1/2'
8 'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.2500 1.2500 0.07348(3) 0.0367(2) Uani 1 2 d S
N6 N 0.3453(2) 1.2169(7) 0.0738(3) 0.0618(17) Uani 1 1 d .
O7 O 0.3276(2) 1.2879(6) 0.1115(3) 0.0840(19) Uani 1 1 d .
O8 O 0.38208(17) 1.1877(7) 0.0804(3) 0.0801(18) Uani 1 1 d .
O9 O 0.32257(19) 1.1765(5) 0.0331(3) 0.0795(18) Uani 1 1 d .
P1 P 0.31398(4) 0.82498(10) 0.32884(6) 0.0242(3) Uani 1 1 d .
P2 P 0.39442(4) 0.89693(11) 0.30203(7) 0.0273(3) Uani 1 1 d .
P3 P 0.36957(4) 0.66836(11) 0.27794(7) 0.0280(3) Uani 1 1 d .
N1 N 0.34943(14) 0.9215(3) 0.3294(2) 0.0304(10) Uani 1 1 d .
N2 N 0.40391(14) 0.7678(4) 0.2781(2) 0.0349(11) Uani 1 1 d .
N3 N 0.32446(13) 0.6989(4) 0.3036(2) 0.0287(10) Uani 1 1 d .
O1 O 0.27272(10) 0.8777(3) 0.29775(16) 0.0261(8) Uani 1 1 d .
O2 O 0.29592(11) 0.8061(3) 0.39607(17) 0.0311(8) Uani 1 1 d .
O3 O 0.43095(11) 0.9275(3) 0.34873(18) 0.0335(9) Uani 1 1 d .
O4 O 0.39956(10) 0.9928(3) 0.24966(17) 0.0281(8) Uani 1 1 d .
O6 O 0.38980(11) 0.5609(3) 0.31441(18) 0.0309(8) Uani 1 1 d .
O5 O 0.36287(11) 0.6156(3) 0.21147(18) 0.0311(8) Uani 1 1 d .
C11 C 0.43614(16) 1.0438(5) 0.3692(3) 0.0323(12) Uani 1 1 d .
C12 C 0.42712(18) 1.0702(6) 0.4281(3) 0.0415(14) Uani 1 1 d .
H12 H 0.4160 1.0125 0.4536 0.050 Uiso 1 1 calc R
C13 C 0.4344(2) 1.1828(6) 0.4507(3) 0.0513(17) Uani 1 1 d .
H13 H 0.4284 1.2014 0.4912 0.062 Uiso 1 1 calc R
C14 C 0.4508(2) 1.2671(6) 0.4113(3) 0.0498(17) Uani 1 1 d .
H14 H 0.4550 1.3436 0.4253 0.060 Uiso 1 1 calc R
C15 C 0.46071(18) 1.2398(5) 0.3522(3) 0.0396(14) Uani 1 1 d .
H15 H 0.4723 1.2979 0.3274 0.048 Uiso 1 1 calc R
C16 C 0.45404(16) 1.1273(5) 0.3278(3) 0.0338(13) Uani 1 1 d .
C17 C 0.46441(16) 1.0988(4) 0.2655(3) 0.0305(12) Uani 1 1 d .
C18 C 0.50113(17) 1.1414(5) 0.2377(3) 0.0383(14) Uani 1 1 d .
H18 H 0.5200 1.1846 0.2611 0.046 Uiso 1 1 calc R
C19 C 0.51014(17) 1.1212(6) 0.1767(3) 0.0401(14) Uani 1 1 d .
H19 H 0.5343 1.1525 0.1594 0.048 Uiso 1 1 calc R
C20 C 0.48257(19) 1.0531(5) 0.1410(3) 0.0411(14) Uani 1 1 d .
H20 H 0.4884 1.0391 0.1000 0.049 Uiso 1 1 calc R
C21 C 0.44697(17) 1.0076(5) 0.1673(3) 0.0345(13) Uani 1 1 d .
H21 H 0.4287 0.9618 0.1442 0.041 Uiso 1 1 calc R
C22 C 0.43851(15) 1.0300(4) 0.2274(3) 0.0269(11) Uani 1 1 d .
C23 C 0.37399(15) 0.4472(4) 0.3083(3) 0.0297(12) Uani 1 1 d .
C24 C 0.35370(17) 0.3985(5) 0.3596(3) 0.0400(14) Uani 1 1 d .
H24 H 0.3493 0.4424 0.3950 0.048 Uiso 1 1 calc R
C25 C 0.34041(17) 0.2811(5) 0.3551(4) 0.0458(17) Uani 1 1 d .
H25 H 0.3276 0.2457 0.3886 0.055 Uiso 1 1 calc R
C26 C 0.34585(18) 0.2171(5) 0.3024(3) 0.0398(14) Uani 1 1 d .
H26 H 0.3361 0.1400 0.3001 0.048 Uiso 1 1 calc R
C27 C 0.36611(17) 0.2680(4) 0.2526(3) 0.0378(14) Uani 1 1 d .
H27 H 0.3703 0.2233 0.2174 0.045 Uiso 1 1 calc R
C28 C 0.38027(16) 0.3844(4) 0.2540(3) 0.0327(12) Uani 1 1 d .
C29 C 0.40316(17) 0.4381(4) 0.2019(3) 0.0330(12) Uani 1 1 d .
C30 C 0.43389(18) 0.3766(5) 0.1699(3) 0.0395(14) Uani 1 1 d .
H30 H 0.4396 0.2991 0.1811 0.047 Uiso 1 1 calc R
C31 C 0.45610(19) 0.4258(5) 0.1223(3) 0.0460(16) Uani 1 1 d .
H31 H 0.4770 0.3833 0.1025 0.055 Uiso 1 1 calc R
C32 C 0.4463(2) 0.5434(5) 0.1040(3) 0.0446(15) Uani 1 1 d .
H32 H 0.4600 0.5778 0.0710 0.053 Uiso 1 1 calc R
C33 C 0.41632(19) 0.6053(5) 0.1358(3) 0.0399(14) Uani 1 1 d .
H33 H 0.4104 0.6829 0.1252 0.048 Uiso 1 1 calc R
C34 C 0.39526(16) 0.5532(5) 0.1830(3) 0.0307(12) Uani 1 1 d .
C1 C 0.27044(16) 0.9537(4) 0.2491(2) 0.0278(11) Uani 1 1 d .
C5 C 0.29878(19) 0.9526(5) 0.2014(3) 0.0406(14) Uani 1 1 d .
H5 H 0.3215 0.9012 0.2011 0.049 Uiso 1 1 calc R
C4 C 0.2919(2) 1.0321(5) 0.1535(3) 0.0430(15) Uani 1 1 d .
H4 H 0.3106 1.0320 0.1209 0.052 Uiso 1 1 calc R
C3 C 0.23323(18) 1.1069(5) 0.2004(3) 0.0330(12) Uani 1 1 d .
H3 H 0.2110 1.1600 0.2007 0.040 Uiso 1 1 calc R
C2 C 0.23726(17) 1.0319(4) 0.2484(3) 0.0325(12) Uani 1 1 d .
H2 H 0.2180 1.0332 0.2804 0.039 Uiso 1 1 calc R
N4 N 0.25964(15) 1.1087(4) 0.1523(2) 0.0353(11) Uani 1 1 d .
C6 C 0.28551(17) 0.9054(5) 0.4310(2) 0.0319(12) Uani 1 1 d .
C7 C 0.2495(2) 0.9679(6) 0.4220(3) 0.0466(16) Uani 1 1 d .
H7 H 0.2310 0.9476 0.3909 0.056 Uiso 1 1 calc R
C8 C 0.1974(2) 1.0341(6) 0.0127(3) 0.0450(15) Uani 1 1 d .
H8 H 0.1793 1.0563 0.0441 0.054 Uiso 1 1 calc R
C9 C 0.2589(2) 1.0621(7) -0.0398(3) 0.0558(19) Uani 1 1 d .
H9 H 0.2837 1.1042 -0.0456 0.067 Uiso 1 1 calc R
C10 C 0.31353(18) 0.9404(6) 0.4763(3) 0.0411(14) Uani 1 1 d .
H10 H 0.3389 0.9013 0.4818 0.049 Uiso 1 1 calc R
N5 N 0.23334(17) 1.0952(5) 0.0046(2) 0.0417(12) Uani 1 1 d .
C35 C 0.2500 0.7500 0.0855(6) 0.097(5) Uani 1 2 d S
H35A H 0.2635 0.8080 0.0595 0.116 Uiso 0.50 1 calc PR
H35B H 0.2365 0.6920 0.0595 0.116 Uiso 0.50 1 calc PR
Cl1 Cl 0.28793(8) 0.6803(2) 0.13204(12) 0.0870(7) 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O7 Cd1 O7 143.4(2) 2_575 .
O9 Cd1 O7 152.0(2) 2_575 .
O9 Cd1 O7 47.93(19) . .
O9 Cd1 O7 47.9(2) 2_575 2_575
O9 Cd1 O7 152.0(2) . 2_575
O9 Cd1 O9 140.5(2) . 2_575
N4 Cd1 O7 77.48(19) 2_575 .
N4 Cd1 O7 76.13(17) . .
N4 Cd1 O7 77.48(19) . 2_575
N4 Cd1 O7 76.13(17) 2_575 2_575
N4 Cd1 O9 85.17(17) 2_575 2_575
N4 Cd1 O9 85.17(17) . .
N4 Cd1 O9 125.13(17) . 2_575
N4 Cd1 O9 125.14(17) 2_575 .
N4 Cd1 N4 86.8(2) 2_575 .
N4 Cd1 N5 158.65(18) . 2_575
N4 Cd1 N5 89.50(17) . .
N4 Cd1 N5 89.50(17) 2_575 2_575
N4 Cd1 N5 158.65(18) 2_575 .
N5 Cd1 O7 82.54(18) . 2_575
N5 Cd1 O7 121.9(2) 2_575 2_575
N5 Cd1 O7 121.9(2) . .
N5 Cd1 O7 82.54(18) 2_575 .
N5 Cd1 O9 75.38(18) 2_575 2_575
N5 Cd1 O9 79.80(18) . 2_575
N5 Cd1 O9 79.80(18) 2_575 .
N5 Cd1 O9 75.38(18) . .
N5 Cd1 N5 101.2(2) . 2_575
O8 N6 O7 121.0(7) . .
O8 N6 O9 123.1(8) . .
O9 N6 O7 115.8(7) . .
N6 O7 Cd1 96.2(5) . .
N6 O9 Cd1 99.1(5) . .
N1 P1 O1 109.5(2) . .
N1 P1 O2 110.2(2) . .
N3 P1 N1 118.9(2) . .
N3 P1 O1 111.5(2) . .
N3 P1 O2 106.2(2) . .
O2 P1 O1 98.39(19) . .
N1 P2 N2 117.5(2) . .
N1 P2 O3 112.5(2) . .
N1 P2 O4 104.3(2) . .
N2 P2 O3 105.9(2) . .
N2 P2 O4 112.0(2) . .
O3 P2 O4 103.85(19) . .
N2 P3 N3 118.4(2) . .
N2 P3 O6 105.4(2) . .
N2 P3 O5 111.5(2) . .
N3 P3 O6 111.0(2) . .
N3 P3 O5 106.6(2) . .
O5 P3 O6 103.0(2) . .
P1 N1 P2 121.8(3) . .
P3 N2 P2 122.0(3) . .
P1 N3 P3 121.2(3) . .
C1 O1 P1 127.6(3) . .
C6 O2 P1 118.7(3) . .
C11 O3 P2 119.8(3) . .
C22 O4 P2 123.3(3) . .
C23 O6 P3 120.9(3) . .
C34 O5 P3 120.0(3) . .
O3 C11 C16 117.9(5) . .
C12 C11 O3 119.2(5) . .
C12 C11 C16 122.8(5) . .
C11 C12 H12 119.7 . .
C11 C12 C13 120.5(6) . .
C13 C12 H12 119.7 . .
C12 C13 H13 120.9 . .
C12 C13 C14 118.2(7) . .
C14 C13 H13 120.9 . .
C13 C14 H14 119.4 . .
C15 C14 C13 121.3(6) . .
C15 C14 H14 119.4 . .
C14 C15 H15 118.9 . .
C14 C15 C16 122.2(6) . .
C16 C15 H15 118.9 . .
C11 C16 C17 122.9(5) . .
C15 C16 C11 115.0(5) . .
C15 C16 C17 122.1(5) . .
C18 C17 C16 121.6(5) . .
C18 C17 C22 115.0(5) . .
C22 C17 C16 123.4(5) . .
C17 C18 H18 118.9 . .
C19 C18 C17 122.2(5) . .
C19 C18 H18 118.9 . .
C18 C19 H19 120.1 . .
C18 C19 C20 119.8(5) . .
C20 C19 H19 120.1 . .
C19 C20 H20 120.3 . .
C21 C20 C19 119.4(6) . .
C21 C20 H20 120.3 . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.7(5) . .
C22 C21 H21 120.1 . .
O4 C22 C17 118.8(5) . .
C21 C22 O4 117.0(5) . .
C21 C22 C17 123.8(5) . .
O6 C23 C24 116.9(5) . .
O6 C23 C28 120.1(5) . .
C28 C23 C24 122.9(5) . .
C23 C24 H24 121.5 . .
C25 C24 C23 117.0(6) . .
C25 C24 H24 121.5 . .
C24 C25 H25 119.2 . .
C26 C25 C24 121.6(6) . .
C26 C25 H25 119.2 . .
C25 C26 H26 120.1 . .
C25 C26 C27 119.8(5) . .
C27 C26 H26 120.1 . .
C26 C27 H27 119.2 . .
C26 C27 C28 121.7(6) . .
C28 C27 H27 119.2 . .
C23 C28 C29 120.9(5) . .
C27 C28 C23 117.0(5) . .
C27 C28 C29 122.1(5) . .
C30 C29 C28 121.8(5) . .
C34 C29 C28 121.7(5) . .
C34 C29 C30 116.6(5) . .
C29 C30 H30 118.7 . .
C31 C30 C29 122.6(5) . .
C31 C30 H30 118.7 . .
C30 C31 H31 120.7 . .
C30 C31 C32 118.5(5) . .
C32 C31 H31 120.7 . .
C31 C32 H32 120.4 . .
C33 C32 C31 119.2(6) . .
C33 C32 H32 120.4 . .
C32 C33 H33 119.9 . .
C34 C33 C32 120.3(5) . .
C34 C33 H33 119.9 . .
C29 C34 O5 118.3(5) . .
C33 C34 O5 118.8(5) . .
C33 C34 C29 122.8(5) . .
O1 C1 C5 123.1(5) . .
O1 C1 C2 116.9(4) . .
C2 C1 C5 119.9(5) . .
C1 C5 H5 121.4 . .
C1 C5 C4 117.2(5) . .
C4 C5 H5 121.4 . .
C5 C4 H4 118.3 . .
N4 C4 C5 123.4(5) . .
N4 C4 H4 118.3 . .
C2 C3 H3 118.2 . .
N4 C3 H3 118.2 . .
N4 C3 C2 123.7(5) . .
C1 C2 H2 120.6 . .
C3 C2 C1 118.9(5) . .
C3 C2 H2 120.6 . .
C4 N4 Cd1 123.3(4) . .
C4 N4 C3 116.8(5) . .
C3 N4 Cd1 119.8(3) . .
C7 C6 O2 122.6(5) . .
C7 C6 C10 119.6(5) . .
C10 C6 O2 117.8(5) . .
C6 C7 H7 120.7 . .
C6 C7 C9 118.6(6) . 7_656
C9 C7 H7 120.7 7_656 .
C10 C8 H8 118.8 7_655 .
N5 C8 H8 118.8 . .
N5 C8 C10 122.4(5) . 7_655
C7 C9 H9 118.6 7_655 .
N5 C9 C7 122.9(6) . 7_655
N5 C9 H9 118.6 . .
C6 C10 H10 120.9 . .
C8 C10 C6 118.1(5) 7_656 .
C8 C10 H10 120.9 7_656 .
C8 N5 Cd1 119.0(4) . .
C9 N5 Cd1 122.5(4) . .
C9 N5 C8 118.3(5) . .
H35A C35 H35B 108.2 . .
Cl1 C35 H35A 109.7 2_565 .
Cl1 C35 H35A 109.7 . .
Cl1 C35 H35B 109.7 2_565 .
Cl1 C35 H35B 109.7 . .
Cl1 C35 Cl1 109.7(7) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.644(7) .
Cd1 O7 2.644(7) 2_575
Cd1 O9 2.613(7) 2_575
Cd1 O9 2.613(7) .
Cd1 N4 2.374(5) .
Cd1 N4 2.374(5) 2_575
Cd1 N5 2.374(5) .
Cd1 N5 2.374(5) 2_575
N6 O7 1.284(9) .
N6 O8 1.225(9) .
N6 O9 1.236(8) .
P1 N1 1.573(4) .
P1 N3 1.568(4) .
P1 O1 1.597(3) .
P1 O2 1.594(4) .
P2 N1 1.579(5) .
P2 N2 1.584(4) .
P2 O3 1.587(4) .
P2 O4 1.587(4) .
P3 N2 1.571(5) .
P3 N3 1.582(4) .
P3 O6 1.592(4) .
P3 O5 1.587(4) .
O1 C1 1.371(6) .
O2 C6 1.400(6) .
O3 C11 1.403(6) .
O4 C22 1.399(6) .
O6 C23 1.391(6) .
O5 C34 1.398(6) .
C11 C12 1.352(8) .
C11 C16 1.429(8) .
C12 H12 0.9300 .
C12 C13 1.389(9) .
C13 H13 0.9300 .
C13 C14 1.389(10) .
C14 H14 0.9300 .
C14 C15 1.365(10) .
C15 H15 0.9300 .
C15 C16 1.399(8) .
C16 C17 1.439(8) .
C17 C18 1.405(8) .
C17 C22 1.409(8) .
C18 H18 0.9300 .
C18 C19 1.385(9) .
C19 H19 0.9300 .
C19 C20 1.406(9) .
C20 H20 0.9300 .
C20 C21 1.373(8) .
C21 H21 0.9300 .
C21 C22 1.367(8) .
C23 C24 1.409(8) .
C23 C28 1.399(8) .
C24 H24 0.9300 .
C24 C25 1.400(8) .
C25 H25 0.9300 .
C25 C26 1.372(10) .
C26 H26 0.9300 .
C26 C27 1.393(9) .
C27 H27 0.9300 .
C27 C28 1.395(7) .
C28 C29 1.483(8) .
C29 C30 1.392(8) .
C29 C34 1.392(8) .
C30 H30 0.9300 .
C30 C31 1.377(9) .
C31 H31 0.9300 .
C31 C32 1.427(9) .
C32 H32 0.9300 .
C32 C33 1.374(8) .
C33 H33 0.9300 .
C33 C34 1.364(8) .
C1 C5 1.381(8) .
C1 C2 1.380(8) .
C5 H5 0.9300 .
C5 C4 1.398(9) .
C4 H4 0.9300 .
C4 N4 1.346(7) .
C3 H3 0.9300 .
C3 C2 1.357(8) .
C3 N4 1.348(7) .
C2 H2 0.9300 .
C6 C7 1.364(8) .
C6 C10 1.393(8) .
C7 H7 0.9300 .
C7 C9 1.382(9) 7_656
C8 H8 0.9300 .
C8 C10 1.371(9) 7_655
C8 N5 1.351(8) .
C9 C7 1.382(9) 7_655
C9 H9 0.9300 .
C9 N5 1.322(8) .
C10 C8 1.371(9) 7_656
C10 H10 0.9300 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 Cl1 1.767(8) 2_565
C35 Cl1 1.767(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O7 Cd1 O7 N6 135.8(4) 2_575 .
O7 Cd1 O9 N6 -121.6(5) 2_575 .
O7 Cd1 O9 N6 5.6(4) . .
O7 Cd1 N4 C4 -53.4(5) . .
O7 Cd1 N4 C4 152.3(5) 2_575 .
O7 Cd1 N4 C3 -31.2(4) 2_575 .
O7 Cd1 N4 C3 123.1(5) . .
O7 Cd1 N5 C8 141.3(4) . .
O7 Cd1 N5 C8 -9.4(5) 2_575 .
O7 Cd1 N5 C9 -35.2(6) . .
O7 Cd1 N5 C9 174.1(6) 2_575 .
O7 N6 O9 Cd1 -9.6(7) . .
O8 N6 O7 Cd1 -167.2(6) . .
O8 N6 O9 Cd1 166.9(6) . .
O9 Cd1 O7 N6 -5.4(4) . .
O9 Cd1 O7 N6 -126.4(5) 2_575 .
O9 Cd1 O9 N6 146.3(5) 2_575 .
O9 Cd1 N4 C4 146.9(5) 2_575 .
O9 Cd1 N4 C4 -5.6(5) . .
O9 Cd1 N4 C3 170.9(4) . .
O9 Cd1 N4 C3 -36.6(5) 2_575 .
O9 Cd1 N5 C8 153.1(5) . .
O9 Cd1 N5 C8 -57.9(5) 2_575 .
O9 Cd1 N5 C9 -23.3(6) . .
O9 Cd1 N5 C9 125.6(6) 2_575 .
O9 N6 O7 Cd1 9.4(6) . .
P1 O1 C1 C5 33.5(7) . .
P1 O1 C1 C2 -148.1(4) . .
P1 O2 C6 C7 77.7(7) . .
P1 O2 C6 C10 -102.2(5) . .
P2 O3 C11 C12 110.3(5) . .
P2 O3 C11 C16 -74.7(5) . .
P2 O4 C22 C17 -69.9(5) . .
P2 O4 C22 C21 117.1(5) . .
P3 O6 C23 C24 -111.5(5) . .
P3 O6 C23 C28 71.4(5) . .
P3 O5 C34 C29 76.2(6) . .
P3 O5 C34 C33 -107.1(5) . .
N1 P1 N3 P3 -1.0(5) . .
N1 P1 O1 C1 37.0(5) . .
N1 P1 O2 C6 47.1(4) . .
N1 P2 N2 P3 3.2(5) . .
N1 P2 O3 C11 -62.4(4) . .
N1 P2 O4 C22 157.7(4) . .
N2 P2 N1 P1 -4.4(5) . .
N2 P2 O3 C11 167.9(4) . .
N2 P2 O4 C22 -74.2(4) . .
N2 P3 N3 P1 -0.2(5) . .
N2 P3 O6 C23 -160.8(4) . .
N2 P3 O5 C34 65.6(4) . .
N3 P1 N1 P2 3.4(5) . .
N3 P1 O1 C1 -96.8(4) . .
N3 P1 O2 C6 177.2(4) . .
N3 P3 N2 P2 -0.9(5) . .
N3 P3 O6 C23 69.8(4) . .
N3 P3 O5 C34 -163.9(4) . .
O1 P1 N1 P2 -126.5(3) . .
O1 P1 N3 P3 128.0(3) . .
O1 P1 O2 C6 -67.4(4) . .
O1 C1 C5 C4 177.7(5) . .
O1 C1 C2 C3 -178.5(5) . .
O2 P1 N1 P2 126.3(3) . .
O2 P1 N3 P3 -125.9(3) . .
O2 P1 O1 C1 152.0(4) . .
O2 C6 C7 C9 177.6(6) . 7_656
O2 C6 C10 C8 -176.9(5) . 7_656
O3 P2 N1 P1 -127.9(3) . .
O3 P2 N2 P3 129.9(3) . .
O3 P2 O4 C22 39.7(4) . .
O3 C11 C12 C13 176.1(5) . .
O3 C11 C16 C15 -176.3(5) . .
O3 C11 C16 C17 3.9(7) . .
O4 P2 N1 P1 120.2(3) . .
O4 P2 N2 P3 -117.5(3) . .
O4 P2 O3 C11 49.8(4) . .
O6 P3 N2 P2 -125.8(3) . .
O6 P3 N3 P1 121.8(3) . .
O6 P3 O5 C34 -47.0(4) . .
O6 C23 C24 C25 -175.6(5) . .
O6 C23 C28 C27 175.7(4) . .
O6 C23 C28 C29 -0.9(7) . .
O5 P3 N2 P2 123.2(3) . .
O5 P3 N3 P1 -126.7(3) . .
O5 P3 O6 C23 -43.9(4) . .
C11 C12 C13 C14 0.4(9) . .
C11 C16 C17 C18 -140.3(5) . .
C11 C16 C17 C22 41.6(8) . .
C12 C11 C16 C15 -1.4(8) . .
C12 C11 C16 C17 178.8(5) . .
C12 C13 C14 C15 -1.9(10) . .
C13 C14 C15 C16 1.7(10) . .
C14 C15 C16 C11 -0.1(8) . .
C14 C15 C16 C17 179.8(6) . .
C15 C16 C17 C18 39.9(8) . .
C15 C16 C17 C22 -138.2(5) . .
C16 C11 C12 C13 1.2(9) . .
C16 C17 C18 C19 -175.6(5) . .
C16 C17 C22 O4 3.8(7) . .
C16 C17 C22 C21 176.4(5) . .
C17 C18 C19 C20 -1.8(9) . .
C18 C17 C22 O4 -174.4(4) . .
C18 C17 C22 C21 -1.8(7) . .
C18 C19 C20 C21 0.1(9) . .
C19 C20 C21 C22 0.7(8) . .
C20 C21 C22 O4 172.9(5) . .
C20 C21 C22 C17 0.2(8) . .
C22 C17 C18 C19 2.6(8) . .
C23 C24 C25 C26 -1.7(8) . .
C23 C28 C29 C30 134.7(6) . .
C23 C28 C29 C34 -44.8(8) . .
C24 C23 C28 C27 -1.2(8) . .
C24 C23 C28 C29 -177.8(5) . .
C24 C25 C26 C27 1.8(9) . .
C25 C26 C27 C28 -1.6(9) . .
C26 C27 C28 C23 1.3(8) . .
C26 C27 C28 C29 177.8(5) . .
C27 C28 C29 C30 -41.8(8) . .
C27 C28 C29 C34 138.8(6) . .
C28 C23 C24 C25 1.4(8) . .
C28 C29 C30 C31 -178.6(6) . .
C28 C29 C34 O5 -4.4(8) . .
C28 C29 C34 C33 179.0(5) . .
C29 C30 C31 C32 -1.9(9) . .
C30 C29 C34 O5 176.1(5) . .
C30 C29 C34 C33 -0.4(8) . .
C30 C31 C32 C33 2.6(9) . .
C31 C32 C33 C34 -2.2(9) . .
C32 C33 C34 O5 -175.4(5) . .
C32 C33 C34 C29 1.2(9) . .
C34 C29 C30 C31 0.9(9) . .
C1 C5 C4 N4 0.5(10) . .
C5 C1 C2 C3 -0.1(8) . .
C5 C4 N4 Cd1 176.8(5) . .
C5 C4 N4 C3 0.2(9) . .
C2 C1 C5 C4 -0.6(8) . .
C2 C3 N4 Cd1 -177.7(4) . .
C2 C3 N4 C4 -1.0(9) . .
N4 Cd1 O7 N6 90.7(4) . .
N4 Cd1 O7 N6 -179.5(4) 2_575 .
N4 Cd1 O9 N6 -70.0(4) . .
N4 Cd1 O9 N6 12.6(5) 2_575 .
N4 Cd1 N4 C4 -131.3(5) 2_575 .
N4 Cd1 N4 C3 45.2(4) 2_575 .
N4 Cd1 N5 C8 68.0(5) . .
N4 Cd1 N5 C8 -11.9(8) 2_575 .
N4 Cd1 N5 C9 -108.5(6) . .
N4 Cd1 N5 C9 171.6(5) 2_575 .
N4 C3 C2 C1 0.9(9) . .
C7 C6 C10 C8 3.3(9) . 7_656
C7 C9 N5 Cd1 176.3(6) 7_655 .
C7 C9 N5 C8 -0.2(11) 7_655 .
C10 C6 C7 C9 -2.6(10) . 7_656
C10 C8 N5 Cd1 -177.2(5) 7_655 .
C10 C8 N5 C9 -0.6(10) 7_655 .
N5 Cd1 O7 N6 -88.3(4) 2_575 .
N5 Cd1 O7 N6 10.2(5) . .
N5 Cd1 O9 N6 -160.8(5) . .
N5 Cd1 O9 N6 94.7(4) 2_575 .
N5 Cd1 N4 C4 -50.8(7) 2_575 .
N5 Cd1 N4 C4 69.8(5) . .
N5 Cd1 N4 C3 -113.7(4) . .
N5 Cd1 N4 C3 125.7(5) 2_575 .
N5 Cd1 N5 C8 -130.6(5) 2_575 .
N5 Cd1 N5 C9 52.9(5) 2_575 .
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 0.098 0.151 -0.001 151 52 ' '
2 0.402 0.151 0.499 150 52 ' '
3 0.599 -0.152 0.501 149 55 ' '
4 0.901 -0.152 0.001 148 55 ' '
5 0.098 0.349 0.499 150 55 ' '
6 0.402 0.349 0.999 150 55 ' '
7 0.750 0.250 0.158 13 3 ' '
8 0.750 0.250 0.658 13 3 ' '
9 0.599 0.652 1.001 150 53 ' '
10 0.901 0.652 0.501 149 53 ' '
11 0.250 0.750 0.342 13 2 ' '
12 0.250 0.750 0.842 13 2 ' '
