#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330651.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_4330651
loop_
_publ_author_name
'Eric W. Ainscough'
'Andrew M. Brodie'
'Patrick J. B. Edwards'
'Geoffrey B. Jameson'
'Carl A. Otter'
'Stephen Kirk'
_publ_contact_author_address
;
 Chemistry-Institute of Fundamental Sciences, Massey University, 
 Private Bag 11222, Palmerston North, New Zealand
;
_publ_contact_author_email       A.Brodie@massey.ac.nz
_publ_section_title
;
 Zinc, Cadmium, and Mercury Complexes of a Pyridyloxy-Substituted
 Cyclotriphosphazene: Syntheses, Structures, and Fluxional Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10884
_journal_page_last               10892
_journal_paper_doi               10.1021/ic3013574
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'3[C36 H32 Cd Cl2 N7 O6 P3] 2.75[C H2 Cl2] 0.25[H2 O] 0.375[C6 H14]'
_chemical_formula_sum            'C113 H107.25 Cd3 Cl11.5 N21 O18.25 P9'
_chemical_formula_weight         3075.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                90.811(2)
_cell_angle_beta                 94.710(2)
_cell_angle_gamma                101.398(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8423(5)
_cell_length_b                   17.6519(7)
_cell_length_c                   27.6057(11)
_cell_measurement_temperature    93(2)
_cell_volume                     6586.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76797
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Acta Cryst, 1995, A51, 33-38'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       prism
_exptl_crystal_F_000             3106
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00064(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1692
_refine_ls_number_reflns         22565
_refine_ls_number_restraints     745
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0217P)²+20.6666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                16489
_reflns_number_total             22565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3013574_si_003_3.cif
_cod_data_source_block           skb
_cod_database_code               4330651
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2523(4) 0.7170(3) 0.2159(2) 0.0208(13) Uani 1 1 d U . .
C2 C -0.2153(4) 0.6745(3) 0.1805(2) 0.0194(13) Uani 1 1 d U . .
C3 C -0.2563(4) 0.5985(3) 0.1681(2) 0.0216(13) Uani 1 1 d U . .
H3 H -0.2323 0.5731 0.1434 0.026 Uiso 1 1 calc R . .
C4 C -0.3346(4) 0.5598(3) 0.1931(2) 0.0269(15) Uani 1 1 d U . .
H4 H -0.3619 0.5081 0.1856 0.032 Uiso 1 1 calc R . .
C5 C -0.3709(4) 0.5988(4) 0.2288(2) 0.0300(15) Uani 1 1 d U . .
H5 H -0.4224 0.5729 0.2456 0.036 Uiso 1 1 calc R . .
C6 C -0.3317(4) 0.6756(3) 0.2398(2) 0.0223(13) Uani 1 1 d U . .
H6 H -0.3583 0.7009 0.2636 0.027 Uiso 1 1 calc R . .
C7 C -0.2099(4) 0.7997(3) 0.2268(2) 0.0202(13) Uani 1 1 d U . .
C8 C -0.1078(4) 0.8274(3) 0.2316(2) 0.0196(13) Uani 1 1 d U . .
C9 C -0.0654(4) 0.9048(3) 0.2405(2) 0.0243(14) Uani 1 1 d U . .
H9 H 0.0029 0.9216 0.2435 0.029 Uiso 1 1 calc R . .
C10 C -0.1285(5) 0.9569(3) 0.2450(2) 0.0318(16) Uani 1 1 d U . .
H10 H -0.1020 1.0094 0.2499 0.038 Uiso 1 1 calc R . .
C11 C -0.2296(5) 0.9313(4) 0.2421(2) 0.0318(16) Uani 1 1 d U . .
H11 H -0.2705 0.9662 0.2465 0.038 Uiso 1 1 calc R . .
C12 C -0.2706(4) 0.8540(3) 0.2326(2) 0.0274(14) Uani 1 1 d U . .
H12 H -0.3390 0.8376 0.2301 0.033 Uiso 1 1 calc R . .
C13 C 0.2250(4) 0.5495(3) 0.2271(2) 0.0172(12) Uani 1 1 d U . .
C14 C 0.2127(4) 0.4889(3) 0.2580(2) 0.0204(13) Uani 1 1 d U . .
H14 H 0.1595 0.4805 0.2771 0.025 Uiso 1 1 calc R . .
C15 C 0.2808(4) 0.4399(3) 0.2606(2) 0.0221(12) Uani 1 1 d U . .
C16 C 0.3586(4) 0.4574(3) 0.2316(2) 0.0232(14) Uani 1 1 d U . .
H16 H 0.4068 0.4273 0.2327 0.028 Uiso 1 1 calc R . .
C17 C 0.3651(4) 0.5194(3) 0.2011(2) 0.0246(14) Uani 1 1 d U . .
H17 H 0.4182 0.5296 0.1821 0.030 Uiso 1 1 calc R . .
C18 C 0.0024(4) 0.5353(3) 0.1084(2) 0.0155(12) Uani 1 1 d U . .
C19 C -0.0267(4) 0.4620(3) 0.0867(2) 0.0178(12) Uani 1 1 d U . .
H19 H -0.0053 0.4197 0.1002 0.021 Uiso 1 1 calc R . .
C20 C -0.0891(4) 0.4541(3) 0.0438(2) 0.0228(13) Uani 1 1 d U . .
C21 C -0.1190(4) 0.5206(3) 0.0263(2) 0.0210(13) Uani 1 1 d U . .
H21 H -0.1609 0.5177 -0.0021 0.025 Uiso 1 1 calc R . .
C22 C -0.0862(4) 0.5906(3) 0.0512(2) 0.0227(13) Uani 1 1 d U . .
H22 H -0.1075 0.6339 0.0390 0.027 Uiso 1 1 calc R . .
C23 C 0.2256(4) 0.7840(3) 0.05008(19) 0.0156(12) Uani 1 1 d U . .
C24 C 0.2246(4) 0.8288(3) 0.0096(2) 0.0205(13) Uani 1 1 d U . .
H24 H 0.1732 0.8549 0.0026 0.025 Uiso 1 1 calc R . .
C25 C 0.3005(4) 0.8346(3) -0.0205(2) 0.0198(12) Uani 1 1 d U . .
C26 C 0.3737(4) 0.7927(3) -0.0074(2) 0.0198(13) Uani 1 1 d U . .
H26 H 0.4257 0.7939 -0.0269 0.024 Uiso 1 1 calc R . .
C27 C 0.3703(4) 0.7495(3) 0.0340(2) 0.0199(13) Uani 1 1 d U . .
H27 H 0.4204 0.7223 0.0417 0.024 Uiso 1 1 calc R . .
C28 C 0.2535(4) 0.8571(3) 0.2021(2) 0.0251(14) Uani 1 1 d U . .
C29 C 0.3279(4) 0.9209(3) 0.2146(2) 0.0259(14) Uani 1 1 d U . .
H29 H 0.3637 0.9475 0.1909 0.031 Uiso 1 1 calc R . .
C30 C 0.3480(5) 0.9441(4) 0.2631(2) 0.0358(15) Uani 1 1 d U . .
C31 C 0.2905(6) 0.9006(4) 0.2962(3) 0.058(2) Uani 1 1 d U . .
H31 H 0.3016 0.9135 0.3293 0.070 Uiso 1 1 calc R . .
C32 C 0.2175(6) 0.8387(4) 0.2799(3) 0.060(3) Uani 1 1 d U . .
H32 H 0.1793 0.8114 0.3025 0.072 Uiso 1 1 calc R . .
C33 C 0.2650(4) 0.3698(3) 0.2921(2) 0.0276(13) Uani 1 1 d U . .
H33A H 0.3229 0.3474 0.2938 0.041 Uiso 1 1 calc R . .
H33B H 0.2091 0.3325 0.2783 0.041 Uiso 1 1 calc R . .
H33C H 0.2530 0.3852 0.3242 0.041 Uiso 1 1 calc R . .
C34 C -0.1232(4) 0.3763(3) 0.0179(2) 0.0279(13) Uani 1 1 d U . .
H34A H -0.1016 0.3789 -0.0143 0.042 Uiso 1 1 calc R . .
H34B H -0.1940 0.3625 0.0160 0.042 Uiso 1 1 calc R . .
H34C H -0.0955 0.3381 0.0356 0.042 Uiso 1 1 calc R . .
C35 C 0.3061(4) 0.8847(3) -0.0640(2) 0.0251(13) Uani 1 1 d U . .
H35A H 0.2415 0.8937 -0.0741 0.038 Uiso 1 1 calc R . .
H35B H 0.3304 0.8592 -0.0900 0.038 Uiso 1 1 calc R . .
H35C H 0.3502 0.9332 -0.0557 0.038 Uiso 1 1 calc R . .
C36 C 0.4283(5) 1.0137(4) 0.2793(2) 0.0452(17) Uani 1 1 d U . .
H36A H 0.4917 1.0030 0.2734 0.068 Uiso 1 1 calc R . .
H36B H 0.4266 1.0241 0.3135 0.068 Uiso 1 1 calc R . .
H36C H 0.4172 1.0578 0.2615 0.068 Uiso 1 1 calc R . .
C37 C 0.2706(4) 0.7415(3) 0.4426(2) 0.0205(13) Uani 1 1 d U . .
C38 C 0.3183(4) 0.6988(3) 0.4757(2) 0.0212(13) Uani 1 1 d U . .
C39 C 0.2846(4) 0.6211(3) 0.4824(2) 0.0281(15) Uani 1 1 d U . .
H39 H 0.3165 0.5951 0.5058 0.034 Uiso 1 1 calc R . .
C40 C 0.2020(5) 0.5825(4) 0.4535(2) 0.0359(17) Uani 1 1 d U . .
H40 H 0.1791 0.5298 0.4570 0.043 Uiso 1 1 calc R . .
C41 C 0.1546(5) 0.6214(4) 0.4203(2) 0.0372(17) Uani 1 1 d U . .
H41 H 0.1003 0.5948 0.4007 0.045 Uiso 1 1 calc R . .
C42 C 0.1865(4) 0.7012(4) 0.4151(2) 0.0284(15) Uani 1 1 d U . .
H42 H 0.1514 0.7274 0.3931 0.034 Uiso 1 1 calc R . .
C43 C 0.3094(4) 0.8257(3) 0.43669(19) 0.0175(12) Uani 1 1 d U . .
C44 C 0.4108(4) 0.8544(3) 0.43472(19) 0.0196(13) Uani 1 1 d U . .
C45 C 0.4509(4) 0.9327(3) 0.4314(2) 0.0258(14) Uani 1 1 d U . .
H45 H 0.5185 0.9501 0.4300 0.031 Uiso 1 1 calc R . .
C46 C 0.3863(5) 0.9844(4) 0.4302(2) 0.0352(16) Uani 1 1 d U . .
H46 H 0.4113 1.0372 0.4290 0.042 Uiso 1 1 calc R . .
C47 C 0.2846(5) 0.9575(4) 0.4309(2) 0.0300(15) Uani 1 1 d U . .
H47 H 0.2420 0.9922 0.4289 0.036 Uiso 1 1 calc R . .
C48 C 0.2470(4) 0.8790(3) 0.4343(2) 0.0250(14) Uani 1 1 d U . .
H48 H 0.1792 0.8617 0.4351 0.030 Uiso 1 1 calc R . .
C49 C 0.7634(4) 0.5906(3) 0.4421(2) 0.0194(13) Uani 1 1 d U . .
C50 C 0.7421(4) 0.5212(3) 0.4160(2) 0.0214(13) Uani 1 1 d U . .
H50 H 0.6806 0.5045 0.3989 0.026 Uiso 1 1 calc R . .
C51 C 0.8151(4) 0.4767(3) 0.4157(2) 0.0196(12) Uani 1 1 d U . .
C52 C 0.9066(4) 0.5079(3) 0.4410(2) 0.0224(13) Uani 1 1 d U . .
H52 H 0.9585 0.4816 0.4406 0.027 Uiso 1 1 calc R . .
C53 C 0.9201(4) 0.5771(3) 0.4663(2) 0.0239(14) Uani 1 1 d U . .
H53 H 0.9811 0.5954 0.4834 0.029 Uiso 1 1 calc R . .
C54 C 0.5811(4) 0.5737(3) 0.5576(2) 0.0219(13) Uani 1 1 d U . .
C55 C 0.5745(4) 0.5028(3) 0.5792(2) 0.0246(14) Uani 1 1 d U . .
H55 H 0.5979 0.4626 0.5650 0.029 Uiso 1 1 calc R . .
C56 C 0.5316(5) 0.4940(4) 0.6231(2) 0.0400(16) Uani 1 1 d U . .
C57 C 0.5001(4) 0.5574(4) 0.6426(2) 0.0323(16) Uani 1 1 d U . .
H57 H 0.4727 0.5541 0.6724 0.039 Uiso 1 1 calc R . .
C58 C 0.5099(4) 0.6245(4) 0.6177(2) 0.0305(15) Uani 1 1 d U . .
H58 H 0.4876 0.6658 0.6312 0.037 Uiso 1 1 calc R . .
C59 C 0.7811(4) 0.8234(3) 0.6251(2) 0.0171(12) Uani 1 1 d U . .
C60 C 0.7766(4) 0.8580(3) 0.6695(2) 0.0233(14) Uani 1 1 d U . .
H60 H 0.7207 0.8766 0.6765 0.028 Uiso 1 1 calc R . .
C61 C 0.8575(4) 0.8645(3) 0.7039(2) 0.0238(13) Uani 1 1 d U . .
C62 C 0.9389(4) 0.8336(3) 0.6906(2) 0.0207(13) Uani 1 1 d U . .
H62 H 0.9942 0.8360 0.7125 0.025 Uiso 1 1 calc R . .
C63 C 0.9355(4) 0.8001(3) 0.6454(2) 0.0240(14) Uani 1 1 d U . .
H63 H 0.9896 0.7801 0.6374 0.029 Uiso 1 1 calc R . .
C64 C 0.7777(5) 0.8970(4) 0.4743(3) 0.0177(17) Uani 0.75 1 d PU A 1
C65 C 0.8612(6) 0.9522(5) 0.4671(3) 0.022(2) Uani 0.75 1 d PU A 1
H65 H 0.9058 0.9750 0.4927 0.026 Uiso 0.75 1 calc PR A 1
C66 C 0.8739(7) 0.9716(6) 0.4184(4) 0.0456(19) Uani 0.75 1 d PU A 1
C67 C 0.8054(7) 0.9331(5) 0.3819(3) 0.039(2) Uani 0.75 1 d PU A 1
H67 H 0.8131 0.9430 0.3493 0.046 Uiso 0.75 1 calc PR A 1
C68 C 0.7267(6) 0.8804(5) 0.3955(3) 0.030(2) Uani 0.75 1 d PU A 1
H68 H 0.6793 0.8573 0.3711 0.036 Uiso 0.75 1 calc PR A 1
C69 C 0.7940(4) 0.3980(3) 0.3904(2) 0.0294(14) Uani 1 1 d U . .
H69A H 0.7691 0.4023 0.3573 0.044 Uiso 1 1 calc R . .
H69B H 0.7456 0.3634 0.4068 0.044 Uiso 1 1 calc R . .
H69C H 0.8539 0.3781 0.3911 0.044 Uiso 1 1 calc R . .
C70 C 0.5210(6) 0.4187(4) 0.6491(2) 0.0540(19) Uani 1 1 d U . .
H70A H 0.5685 0.4243 0.6770 0.081 Uiso 1 1 calc R . .
H70B H 0.5323 0.3789 0.6275 0.081 Uiso 1 1 calc R . .
H70C H 0.4555 0.4049 0.6595 0.081 Uiso 1 1 calc R . .
C71 C 0.8568(4) 0.9014(4) 0.7538(2) 0.0303(14) Uani 1 1 d U . .
H71A H 0.9230 0.9136 0.7692 0.045 Uiso 1 1 calc R . .
H71B H 0.8158 0.8661 0.7733 0.045 Uiso 1 1 calc R . .
H71C H 0.8311 0.9479 0.7505 0.045 Uiso 1 1 calc R . .
C72 C 0.9668(7) 1.0289(7) 0.4055(5) 0.054(2) Uani 0.75 1 d PU A 1
H72A H 1.0248 1.0095 0.4163 0.082 Uiso 0.75 1 calc PR A 1
H72B H 0.9693 1.0781 0.4212 0.082 Uiso 0.75 1 calc PR A 1
H72C H 0.9643 1.0346 0.3709 0.082 Uiso 0.75 1 calc PR A 1
C73 C 1.1103(4) 0.1347(3) 0.1216(2) 0.0242(14) Uani 1 1 d U . .
C74 C 1.0101(4) 0.0989(3) 0.1228(2) 0.0214(13) Uani 1 1 d U . .
C75 C 0.9789(5) 0.0199(3) 0.1257(2) 0.0314(15) Uani 1 1 d U . .
H75 H 0.9121 -0.0018 0.1263 0.038 Uiso 1 1 calc R . .
C76 C 1.0501(6) -0.0271(4) 0.1278(3) 0.047(2) Uani 1 1 d U . .
H76 H 1.0310 -0.0802 0.1311 0.057 Uiso 1 1 calc R . .
C77 C 1.1495(5) 0.0064(4) 0.1249(3) 0.049(2) Uani 1 1 d U . .
H77 H 1.1965 -0.0247 0.1244 0.059 Uiso 1 1 calc R . .
C78 C 1.1781(5) 0.0857(4) 0.1226(3) 0.0384(18) Uani 1 1 d U . .
H78 H 1.2449 0.1072 0.1216 0.046 Uiso 1 1 calc R . .
C79 C 1.1415(4) 0.2202(3) 0.1213(2) 0.0240(14) Uani 1 1 d U . .
C80 C 1.1037(4) 0.2674(3) 0.1528(2) 0.0202(13) Uani 1 1 d U . .
C81 C 1.1298(4) 0.3468(3) 0.1539(2) 0.0244(14) Uani 1 1 d U . .
H81 H 1.1035 0.3764 0.1756 0.029 Uiso 1 1 calc R . .
C82 C 1.1964(4) 0.3821(4) 0.1220(2) 0.0337(16) Uani 1 1 d U . .
H82 H 1.2150 0.4357 0.1222 0.040 Uiso 1 1 calc R . .
C83 C 1.2347(4) 0.3371(4) 0.0901(2) 0.0324(16) Uani 1 1 d U . .
H83 H 1.2783 0.3608 0.0684 0.039 Uiso 1 1 calc R . .
C84 C 1.2092(4) 0.2580(4) 0.0901(2) 0.0345(16) Uani 1 1 d U . .
H84 H 1.2374 0.2288 0.0690 0.041 Uiso 1 1 calc R . .
C85 C 0.6403(4) 0.3510(3) 0.1112(2) 0.0155(12) Uani 1 1 d U . .
C86 C 0.6516(4) 0.4152(3) 0.0824(2) 0.0183(12) Uani 1 1 d U . .
H86 H 0.7074 0.4295 0.0654 0.022 Uiso 1 1 calc R . .
C87 C 0.5764(4) 0.4578(3) 0.0796(2) 0.0188(12) Uani 1 1 d U . .
C88 C 0.4946(4) 0.4313(3) 0.1049(2) 0.0211(13) Uani 1 1 d U . .
H88 H 0.4417 0.4567 0.1028 0.025 Uiso 1 1 calc R . .
C89 C 0.4914(4) 0.3672(3) 0.1334(2) 0.0226(14) Uani 1 1 d U . .
H89 H 0.4361 0.3513 0.1504 0.027 Uiso 1 1 calc R . .
C90 C 0.8725(4) 0.4062(3) 0.2222(2) 0.0167(12) Uani 1 1 d U . .
C91 C 0.8781(4) 0.4808(3) 0.2401(2) 0.0189(13) Uani 1 1 d U . .
H91 H 0.8472 0.5154 0.2228 0.023 Uiso 1 1 calc R . .
C92 C 0.9315(4) 0.5023(3) 0.2848(2) 0.0258(13) Uani 1 1 d U . .
C93 C 0.9756(4) 0.4469(3) 0.3077(2) 0.0263(14) Uani 1 1 d U . .
H93 H 1.0119 0.4587 0.3376 0.032 Uiso 1 1 calc R . .
C94 C 0.9661(4) 0.3742(4) 0.2861(2) 0.0244(14) Uani 1 1 d U . .
H94 H 0.9971 0.3385 0.3023 0.029 Uiso 1 1 calc R . .
C95 C 0.7110(4) 0.1760(3) 0.3102(2) 0.0176(12) Uani 1 1 d U . .
C96 C 0.7342(4) 0.1509(3) 0.3565(2) 0.0223(13) Uani 1 1 d U . .
H96 H 0.7952 0.1378 0.3645 0.027 Uiso 1 1 calc R . .
C97 C 0.6650(4) 0.1459(3) 0.3903(2) 0.0266(13) Uani 1 1 d U . .
C98 C 0.5753(4) 0.1682(3) 0.3755(2) 0.0252(14) Uani 1 1 d U . .
H98 H 0.5272 0.1672 0.3972 0.030 Uiso 1 1 calc R . .
C99 C 0.5592(4) 0.1917(3) 0.3287(2) 0.0206(13) Uani 1 1 d U . .
H99 H 0.4990 0.2057 0.3197 0.025 Uiso 1 1 calc R . .
C100 C 0.5993(4) 0.0828(3) 0.17978(19) 0.0139(12) Uani 1 1 d U . .
C101 C 0.5804(4) 0.0111(3) 0.15486(19) 0.0183(13) Uani 1 1 d U . .
H101 H 0.6202 -0.0248 0.1614 0.022 Uiso 1 1 calc R . .
C102 C 0.4999(4) -0.0046(3) 0.1201(2) 0.0243(13) Uani 1 1 d U . .
C103 C 0.4432(4) 0.0522(3) 0.1124(2) 0.0235(14) Uani 1 1 d U . .
H103 H 0.3899 0.0442 0.0888 0.028 Uiso 1 1 calc R . .
C104 C 0.4665(4) 0.1202(3) 0.1398(2) 0.0270(15) Uani 1 1 d U . .
H104 H 0.4272 0.1569 0.1346 0.032 Uiso 1 1 calc R . .
C105 C 0.5875(4) 0.5311(3) 0.0509(2) 0.0259(13) Uani 1 1 d U . .
H10A H 0.5242 0.5452 0.0450 0.039 Uiso 1 1 calc R . .
H10B H 0.6130 0.5224 0.0204 0.039 Uiso 1 1 calc R . .
H10C H 0.6324 0.5721 0.0691 0.039 Uiso 1 1 calc R . .
C106 C 0.9401(5) 0.5823(4) 0.3070(2) 0.0381(15) Uani 1 1 d U . .
H10D H 0.9211 0.5783 0.3397 0.057 Uiso 1 1 calc R . .
H10E H 0.8975 0.6095 0.2881 0.057 Uiso 1 1 calc R . .
H10F H 1.0073 0.6099 0.3073 0.057 Uiso 1 1 calc R . .
C107 C 0.6873(4) 0.1188(4) 0.4409(2) 0.0325(14) Uani 1 1 d U . .
H10G H 0.7099 0.0709 0.4388 0.049 Uiso 1 1 calc R . .
H10H H 0.6284 0.1112 0.4578 0.049 Uiso 1 1 calc R . .
H10I H 0.7377 0.1571 0.4582 0.049 Uiso 1 1 calc R . .
C108 C 0.4740(4) -0.0806(3) 0.0915(2) 0.0309(14) Uani 1 1 d U . .
H10J H 0.4716 -0.1225 0.1134 0.046 Uiso 1 1 calc R . .
H10K H 0.5234 -0.0828 0.0693 0.046 Uiso 1 1 calc R . .
H10L H 0.4107 -0.0848 0.0736 0.046 Uiso 1 1 calc R . .
C200 C 0.9145(6) 0.7690(5) 0.3888(3) 0.035(2) Uani 0.75 1 d P B 1
H20A H 0.9456 0.7297 0.4040 0.042 Uiso 0.75 1 calc PR B 1
H20B H 0.8901 0.7970 0.4141 0.042 Uiso 0.75 1 calc PR B 1
C300 C 0.6822(6) 0.7733(5) 0.0843(3) 0.065(3) Uani 1 1 d . . .
H30A H 0.6297 0.7554 0.1051 0.078 Uiso 1 1 calc R . .
H30B H 0.7352 0.7459 0.0928 0.078 Uiso 1 1 calc R . .
C400 C 0.4002(7) 0.7364(7) 0.2787(4) 0.061(3) Uani 0.75 1 d P C 1
H40A H 0.3645 0.7594 0.2531 0.073 Uiso 0.75 1 calc PR C 1
H40B H 0.4261 0.6950 0.2643 0.073 Uiso 0.75 1 calc PR C 1
Cd1 Cd 0.31841(3) 0.65816(2) 0.132214(15) 0.01695(11) Uani 1 1 d . . .
Cd2 Cd 0.87785(3) 0.71562(2) 0.537520(16) 0.02092(11) Uani 1 1 d . . .
Cd3 Cd 0.57068(3) 0.26112(2) 0.219512(15) 0.01638(11) Uani 1 1 d . . .
Cl1 Cl 0.47417(10) 0.74064(9) 0.16417(6) 0.0332(4) Uani 1 1 d . . .
Cl2 Cl 0.32316(10) 0.55778(8) 0.07027(5) 0.0216(3) Uani 1 1 d . . .
Cl3 Cl 1.01706(13) 0.80553(12) 0.50958(7) 0.0300(5) Uani 0.75 1 d P D 1
Cl4 Cl 0.9049(2) 0.6145(2) 0.59176(15) 0.0288(7) Uani 0.75 1 d P D 1
Cl5 Cl 0.62807(11) 0.38926(8) 0.26040(5) 0.0262(3) Uani 1 1 d . . .
Cl6 Cl 0.38865(10) 0.22970(9) 0.22590(6) 0.0272(3) Uani 1 1 d . . .
Cl20 Cl 1.00401(16) 0.83440(15) 0.35862(8) 0.0443(6) Uani 0.75 1 d P B 1
Cl21 Cl 0.81501(16) 0.72473(13) 0.34784(8) 0.0388(5) Uani 0.75 1 d P B 1
Cl30 Cl 0.72602(19) 0.8710(2) 0.09568(13) 0.1224(12) Uani 1 1 d . . .
Cl31 Cl 0.63652(14) 0.74969(14) 0.02309(8) 0.0613(6) Uani 1 1 d . . .
Cl40 Cl 0.5010(2) 0.8081(2) 0.30594(11) 0.0764(10) Uani 0.75 1 d P C 1
Cl41 Cl 0.3185(2) 0.69811(17) 0.32188(10) 0.0614(8) Uani 0.75 1 d P C 1
N1 N 0.0052(3) 0.6533(2) 0.20050(16) 0.0171(10) Uani 1 1 d . . .
N2 N 0.0388(3) 0.7832(2) 0.14748(17) 0.0204(11) Uani 1 1 d . . .
N3 N 0.1688(3) 0.6853(2) 0.15041(15) 0.0151(10) Uani 1 1 d . . .
N4 N 0.2979(3) 0.5663(3) 0.19758(16) 0.0185(11) Uani 1 1 d . . .
N5 N -0.0251(3) 0.5995(3) 0.09247(17) 0.0203(11) Uani 1 1 d . . .
N6 N 0.2960(3) 0.7454(2) 0.06377(16) 0.0166(10) Uani 1 1 d . . .
N7 N 0.1983(4) 0.8155(3) 0.23261(19) 0.0394(15) Uani 1 1 d . . .
N8 N 0.5395(3) 0.6849(3) 0.46345(17) 0.0201(11) Uani 1 1 d . D .
N9 N 0.5753(3) 0.8162(3) 0.52046(17) 0.0216(11) Uani 1 1 d . . .
N10 N 0.7157(3) 0.7277(3) 0.51757(16) 0.0181(10) Uani 1 1 d . A .
N11 N 0.8486(3) 0.6210(3) 0.46785(17) 0.0216(11) Uani 1 1 d . D .
N12 N 0.5507(3) 0.6347(3) 0.57413(18) 0.0269(12) Uani 1 1 d . . .
N13 N 0.8567(3) 0.7944(3) 0.61124(17) 0.0209(11) Uani 1 1 d . D .
N14 N 0.7124(4) 0.8595(4) 0.4414(2) 0.0218(15) Uani 0.75 1 d P A 1
N15 N 0.8660(3) 0.1528(2) 0.20260(16) 0.0162(10) Uani 1 1 d . . .
N16 N 0.8775(3) 0.2678(3) 0.13654(16) 0.0174(10) Uani 1 1 d . . .
N17 N 0.7292(3) 0.2441(2) 0.19654(16) 0.0142(10) Uani 1 1 d . . .
N18 N 0.6261(3) 0.1956(2) 0.29478(16) 0.0165(10) Uani 1 1 d . . .
N19 N 0.5446(3) 0.1360(3) 0.17409(17) 0.0188(11) Uani 1 1 d . . .
N20 N 0.5650(3) 0.3262(3) 0.13774(16) 0.0175(10) Uani 1 1 d . . .
N21 N 0.9142(3) 0.3521(3) 0.24284(17) 0.0198(11) Uani 1 1 d . . .
O1 O -0.1364(2) 0.7128(2) 0.15447(13) 0.0180(8) Uani 1 1 d . . .
O2 O -0.0431(3) 0.7746(2) 0.23078(13) 0.0189(9) Uani 1 1 d . . .
O3 O 0.1564(2) 0.5984(2) 0.22684(13) 0.0166(8) Uani 1 1 d . . .
O4 O 0.0655(2) 0.5433(2) 0.15144(13) 0.0173(8) Uani 1 1 d . . .
O5 O 0.1445(3) 0.7774(2) 0.07771(13) 0.0183(8) Uani 1 1 d . . .
O6 O 0.2326(3) 0.8358(2) 0.15262(13) 0.0199(9) Uani 1 1 d . . .
O7 O 0.4020(3) 0.7384(2) 0.50590(13) 0.0211(9) Uani 1 1 d . . .
O8 O 0.4756(3) 0.8011(2) 0.43370(13) 0.0201(9) Uani 1 1 d . . .
O9 O 0.6902(3) 0.6358(2) 0.43982(13) 0.0202(9) Uani 1 1 d . D .
O10 O 0.6233(3) 0.5816(2) 0.51274(14) 0.0212(9) Uani 1 1 d . D .
O11 O 0.6951(3) 0.8161(2) 0.59344(13) 0.0211(9) Uani 1 1 d . . .
O12 O 0.7676(3) 0.8774(2) 0.52352(14) 0.0237(9) Uani 1 1 d . . .
O13 O 0.9373(3) 0.1457(2) 0.11815(13) 0.0198(9) Uani 1 1 d . . .
O14 O 1.0342(2) 0.2320(2) 0.18514(13) 0.0170(8) Uani 1 1 d . . .
O15 O 0.7850(2) 0.1800(2) 0.27813(13) 0.0175(8) Uani 1 1 d . . .
O16 O 0.6792(2) 0.0976(2) 0.21541(13) 0.0178(8) Uani 1 1 d . . .
O17 O 0.7154(2) 0.3072(2) 0.11224(13) 0.0186(9) Uani 1 1 d . . .
O18 O 0.8163(2) 0.3859(2) 0.17728(13) 0.0170(8) Uani 1 1 d . . .
P1 P -0.02836(10) 0.72974(8) 0.18251(5) 0.0172(3) Uani 1 1 d . . .
P2 P 0.09562(10) 0.62494(8) 0.18100(5) 0.0148(3) Uani 1 1 d . . .
P3 P 0.14141(10) 0.76646(8) 0.13497(5) 0.0162(3) Uani 1 1 d . . .
P4 P 0.50435(10) 0.75927(8) 0.48186(5) 0.0187(3) Uani 1 1 d . . .
P5 P 0.63878(10) 0.66190(8) 0.48507(5) 0.0182(3) Uani 1 1 d . . .
P6 P 0.68372(11) 0.80523(8) 0.53564(6) 0.0197(3) Uani 1 1 d . A .
P7 P 0.92374(10) 0.20121(8) 0.16193(5) 0.0159(3) Uani 1 1 d . . .
P8 P 0.76799(10) 0.17276(8) 0.22039(5) 0.0148(3) Uani 1 1 d . . .
P9 P 0.78903(10) 0.29790(8) 0.15802(5) 0.0150(3) Uani 1 1 d . . .
Cl3A Cl 1.0690(6) 0.7436(5) 0.5422(4) 0.072(3) Uani 0.25 1 d P D 2
Cl4A Cl 0.8586(7) 0.5994(7) 0.5924(5) 0.037(3) Uani 0.25 1 d P D 2
C40A C 0.617(2) 0.8506(13) 0.3388(15) 0.096(14) Uani 0.25 1 d PD E 2
H40C H 0.5547 0.8317 0.3522 0.115 Uiso 0.25 1 calc PR E 2
H40D H 0.6078 0.8404 0.3039 0.115 Uiso 0.25 1 calc PR E 2
Cl4B Cl 0.6533(11) 0.9511(8) 0.3505(5) 0.133(5) Uani 0.25 1 d PD E 2
Cl4C Cl 0.7059(17) 0.8012(9) 0.3640(6) 0.184(8) Uani 0.25 1 d PD E 2
C64A C 0.835(2) 0.8816(14) 0.4868(10) 0.0548(18) Uani 0.25 1 d PDU A 2
C65A C 0.852(2) 0.9470(16) 0.4571(10) 0.0548(18) Uani 0.25 1 d PDU A 2
H65A H 0.8175 0.9867 0.4616 0.066 Uiso 0.25 1 calc PR A 2
C66A C 0.9187(18) 0.9528(13) 0.4210(9) 0.0548(18) Uani 0.25 1 d PDU A 2
C67A C 0.9699(19) 0.8902(13) 0.4139(9) 0.0548(18) Uani 0.25 1 d PDU A 2
H67A H 1.0127 0.8921 0.3895 0.066 Uiso 0.25 1 calc PR A 2
C68A C 0.9540(19) 0.8256(13) 0.4446(9) 0.0548(18) Uani 0.25 1 d PDU A 2
H68A H 0.9845 0.7842 0.4392 0.066 Uiso 0.25 1 calc PR A 2
N14A N 0.8928(16) 0.8232(12) 0.4830(8) 0.0548(18) Uani 0.25 1 d PD A 2
C72A C 0.930(2) 1.0261(17) 0.3933(13) 0.0548(18) Uani 0.25 1 d PDU A 2
H72D H 0.8883 1.0582 0.4051 0.082 Uiso 0.25 1 calc PR A 2
H72E H 0.9119 1.0138 0.3593 0.082 Uiso 0.25 1 calc PR A 2
H72F H 0.9979 1.0530 0.3976 0.082 Uiso 0.25 1 calc PR A 2
C501 C -0.0616(8) 0.8371(7) 0.0148(4) 0.077(3) Uani 0.75 1 d PDU F 1
H50A H -0.1214 0.8000 0.0180 0.115 Uiso 0.75 1 calc PR F 1
H50B H -0.0175 0.8380 0.0436 0.115 Uiso 0.75 1 calc PR F 1
H50C H -0.0306 0.8229 -0.0129 0.115 Uiso 0.75 1 calc PR F 1
C502 C -0.0829(9) 0.9071(7) 0.0087(5) 0.088(3) Uani 0.75 1 d PDU F 1
H50D H -0.1129 0.9223 0.0368 0.106 Uiso 0.75 1 calc PR F 1
H50J H -0.1295 0.9061 -0.0197 0.106 Uiso 0.75 1 calc PR F 1
C503 C 0.0089(10) 0.9626(5) 0.0023(6) 0.107(5) Uani 0.75 1 d PDU . 1
H50E H 0.0563 0.9613 0.0300 0.128 Uiso 0.75 1 calc PR . 1
H50F H 0.0372 0.9479 -0.0266 0.128 Uiso 0.75 1 calc PR . 1
O501 O -0.1803(15) 0.9743(12) 0.0044(8) 0.058(6) Uani 0.25 1 d PU G 2
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'
Cl Cl 0.1484 0.1585 '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
C2 C1 C6 115.8(5) .
C2 C1 C7 121.6(5) .
C6 C1 C7 122.6(5) .
C3 C2 C1 122.6(5) .
C3 C2 O1 118.4(5) .
C1 C2 O1 118.9(5) .
C2 C3 C4 119.3(5) .
C5 C4 C3 119.6(6) .
C4 C5 C6 120.7(5) .
C5 C6 C1 121.8(6) .
C8 C7 C12 117.1(5) .
C8 C7 C1 121.3(5) .
C12 C7 C1 121.6(5) .
C9 C8 C7 123.0(5) .
C9 C8 O2 117.3(5) .
C7 C8 O2 119.6(5) .
C8 C9 C10 118.0(5) .
C11 C10 C9 120.6(6) .
C10 C11 C12 120.6(5) .
C11 C12 C7 120.7(6) .
N4 C13 C14 125.3(5) .
N4 C13 O3 117.5(5) .
C14 C13 O3 117.3(5) .
C13 C14 C15 119.4(5) .
C16 C15 C14 116.5(5) .
C16 C15 C33 123.2(5) .
C14 C15 C33 120.2(5) .
C15 C16 C17 120.3(5) .
N4 C17 C16 123.5(5) .
N5 C18 C19 125.9(5) .
N5 C18 O4 116.3(5) .
C19 C18 O4 117.8(5) .
C18 C19 C20 117.9(5) .
C19 C20 C21 117.4(5) .
C19 C20 C34 120.8(5) .
C21 C20 C34 121.8(5) .
C22 C21 C20 119.9(5) .
N5 C22 C21 123.5(5) .
N6 C23 C24 125.1(5) .
N6 C23 O5 118.1(5) .
C24 C23 O5 116.8(5) .
C23 C24 C25 119.5(5) .
C24 C25 C26 116.2(5) .
C24 C25 C35 122.3(5) .
C26 C25 C35 121.4(5) .
C27 C26 C25 121.1(5) .
N6 C27 C26 122.0(5) .
N7 C28 C29 125.6(6) .
N7 C28 O6 116.6(5) .
C29 C28 O6 117.7(5) .
C30 C29 C28 118.7(5) .
C29 C30 C31 116.8(6) .
C29 C30 C36 121.5(6) .
C31 C30 C36 121.8(6) .
C32 C31 C30 119.9(7) .
N7 C32 C31 123.5(6) .
C42 C37 C38 116.7(5) .
C42 C37 C43 122.1(5) .
C38 C37 C43 121.2(5) .
C39 C38 C37 123.0(5) .
C39 C38 O7 118.5(5) .
C37 C38 O7 118.4(5) .
C38 C39 C40 118.7(6) .
C41 C40 C39 120.2(6) .
C40 C41 C42 120.9(6) .
C37 C42 C41 120.4(6) .
C48 C43 C44 117.5(5) .
C48 C43 C37 121.7(5) .
C44 C43 C37 120.8(5) .
C45 C44 C43 122.9(5) .
C45 C44 O8 118.2(5) .
C43 C44 O8 118.9(5) .
C44 C45 C46 117.9(6) .
C47 C46 C45 120.6(6) .
C48 C47 C46 120.1(5) .
C47 C48 C43 121.0(5) .
N11 C49 C50 126.5(5) .
N11 C49 O9 116.3(5) .
C50 C49 O9 117.1(5) .
C49 C50 C51 118.5(5) .
C50 C51 C52 116.6(5) .
C50 C51 C69 120.8(5) .
C52 C51 C69 122.5(5) .
C53 C52 C51 120.4(5) .
C52 C53 N11 123.8(5) .
N12 C54 C55 127.0(5) .
N12 C54 O10 116.1(5) .
C55 C54 O10 116.9(5) .
C54 C55 C56 117.3(6) .
C55 C56 C57 117.9(6) .
C55 C56 C70 120.9(6) .
C57 C56 C70 121.2(6) .
C58 C57 C56 119.5(6) .
C57 C58 N12 124.0(6) .
N13 C59 C60 126.0(5) .
N13 C59 O11 119.1(5) .
C60 C59 O11 114.8(5) .
C59 C60 C61 118.4(5) .
C60 C61 C62 117.1(5) .
C60 C61 C71 121.0(5) .
C62 C61 C71 121.8(5) .
C63 C62 C61 119.6(5) .
C62 C63 N13 123.5(5) .
N14 C64 C65 127.6(7) .
N14 C64 O12 117.8(6) .
C65 C64 O12 114.5(7) .
C64 C65 C66 115.6(8) .
C67 C66 C65 118.8(8) .
C67 C66 C72 120.5(9) .
C65 C66 C72 120.4(10) .
C68 C67 C66 118.0(8) .
N14 C68 C67 125.1(8) .
C78 C73 C74 116.4(5) .
C78 C73 C79 122.3(5) .
C74 C73 C79 121.3(5) .
C75 C74 C73 123.0(5) .
C75 C74 O13 118.4(5) .
C73 C74 O13 118.5(5) .
C74 C75 C76 118.8(6) .
C77 C76 C75 119.6(6) .
C78 C77 C76 119.9(6) .
C77 C78 C73 122.3(6) .
C80 C79 C84 116.4(5) .
C80 C79 C73 120.7(5) .
C84 C79 C73 122.9(5) .
C81 C80 C79 123.2(5) .
C81 C80 O14 118.1(5) .
C79 C80 O14 118.7(5) .
C80 C81 C82 118.7(6) .
C83 C82 C81 119.7(6) .
C84 C83 C82 120.8(6) .
C83 C84 C79 121.3(6) .
N20 C85 C86 126.3(5) .
N20 C85 O17 116.7(4) .
C86 C85 O17 117.1(4) .
C85 C86 C87 117.8(5) .
C88 C87 C86 117.4(5) .
C88 C87 C105 122.5(5) .
C86 C87 C105 120.0(5) .
C89 C88 C87 120.1(5) .
N20 C89 C88 123.5(5) .
N21 C90 C91 126.8(5) .
N21 C90 O18 116.7(5) .
C91 C90 O18 116.5(5) .
C90 C91 C92 118.0(5) .
C93 C92 C91 116.9(5) .
C93 C92 C106 122.0(6) .
C91 C92 C106 121.2(5) .
C92 C93 C94 120.3(6) .
N21 C94 C93 123.7(5) .
N18 C95 C96 125.5(5) .
N18 C95 O15 119.0(5) .
C96 C95 O15 115.5(4) .
C97 C96 C95 118.9(5) .
C96 C97 C98 117.0(5) .
C96 C97 C107 120.5(5) .
C98 C97 C107 122.5(5) .
C99 C98 C97 119.7(5) .
N18 C99 C98 123.8(5) .
N19 C100 O16 117.4(5) .
N19 C100 C101 125.0(5) .
O16 C100 C101 117.4(4) .
C102 C101 C100 117.8(5) .
C101 C102 C103 117.8(5) .
C101 C102 C108 121.4(5) .
C103 C102 C108 120.8(5) .
C104 C103 C102 119.8(5) .
N19 C104 C103 122.8(5) .
Cl21 C200 Cl20 111.2(5) .
Cl30 C300 Cl31 113.6(5) .
Cl41 C400 Cl40 111.4(6) .
N3 Cd1 N4 85.95(14) .
N3 Cd1 Cl1 120.83(11) .
N4 Cd1 Cl1 98.94(11) .
N3 Cd1 Cl2 120.09(11) .
N4 Cd1 Cl2 93.37(11) .
Cl1 Cd1 Cl2 118.40(5) .
N3 Cd1 N6 82.14(14) .
N4 Cd1 N6 166.48(14) .
Cl1 Cd1 N6 92.67(10) .
Cl2 Cd1 N6 87.11(10) .
N10 Cd2 Cl4 117.46(13) .
N10 Cd2 N14A 76.1(5) .
N10 Cd2 Cl3 121.96(12) .
Cl4 Cd2 Cl3 120.47(9) .
N10 Cd2 N11 84.92(15) .
Cl4 Cd2 N11 89.73(14) .
N14A Cd2 N11 91.4(6) .
Cl3 Cd2 N11 98.41(11) .
N10 Cd2 N13 81.85(15) .
Cl4 Cd2 N13 87.70(14) .
N14A Cd2 N13 94.9(5) .
Cl3 Cd2 N13 96.91(11) .
N11 Cd2 N13 163.52(14) .
N10 Cd2 Cl4A 102.9(2) .
N14A Cd2 Cl4A 178.0(6) .
N11 Cd2 Cl4A 86.8(3) .
N13 Cd2 Cl4A 86.7(3) .
N10 Cd2 Cl3A 160.5(3) .
N14A Cd2 Cl3A 84.4(6) .
N11 Cd2 Cl3A 97.1(2) .
N13 Cd2 Cl3A 98.7(2) .
Cl4A Cd2 Cl3A 96.6(3) .
N17 Cd3 Cl5 96.98(11) .
N17 Cd3 N19 72.56(14) .
Cl5 Cd3 N19 169.46(10) .
N17 Cd3 Cl6 157.74(11) .
Cl5 Cd3 Cl6 105.26(5) .
N19 Cd3 Cl6 85.18(10) .
N17 Cd3 N18 81.28(14) .
Cl5 Cd3 N18 90.70(11) .
N19 Cd3 N18 89.01(15) .
Cl6 Cd3 N18 98.94(10) .
N17 Cd3 N20 82.36(14) .
Cl5 Cd3 N20 89.55(11) .
N19 Cd3 N20 87.77(15) .
Cl6 Cd3 N20 96.87(10) .
N18 Cd3 N20 163.54(13) .
P2 N1 P1 122.4(3) .
P3 N2 P1 121.5(3) .
P3 N3 P2 120.8(3) .
P3 N3 Cd1 119.3(2) .
P2 N3 Cd1 119.8(2) .
C13 N4 C17 114.9(5) .
C13 N4 Cd1 129.8(4) .
C17 N4 Cd1 114.8(3) .
C18 N5 C22 115.5(5) .
C23 N6 C27 116.1(5) .
C23 N6 Cd1 133.2(3) .
C27 N6 Cd1 110.6(3) .
C28 N7 C32 115.6(6) .
P4 N8 P5 122.3(3) .
P6 N9 P4 121.3(3) .
P6 N10 P5 121.2(3) .
P6 N10 Cd2 117.5(2) .
P5 N10 Cd2 121.3(2) .
C49 N11 C53 114.2(5) .
C49 N11 Cd2 128.5(4) .
C53 N11 Cd2 113.7(4) .
C54 N12 C58 114.3(5) .
C59 N13 C63 115.3(5) .
C59 N13 Cd2 132.7(4) .
C63 N13 Cd2 111.5(4) .
C64 N14 C68 114.8(7) .
P8 N15 P7 121.6(3) .
P9 N16 P7 121.1(3) .
P8 N17 P9 122.3(3) .
P8 N17 Cd3 115.0(2) .
P9 N17 Cd3 122.6(2) .
C95 N18 C99 115.1(5) .
C95 N18 Cd3 133.1(3) .
C99 N18 Cd3 110.9(3) .
C100 N19 C104 116.6(5) .
C100 N19 Cd3 126.4(4) .
C104 N19 Cd3 117.1(4) .
C85 N20 C89 114.8(5) .
C85 N20 Cd3 127.4(3) .
C89 N20 Cd3 111.4(3) .
C90 N21 C94 114.3(5) .
C2 O1 P1 117.0(3) .
C8 O2 P1 122.5(3) .
C13 O3 P2 127.5(3) .
C18 O4 P2 120.7(3) .
C23 O5 P3 128.4(3) .
C28 O6 P3 120.5(3) .
C38 O7 P4 117.1(3) .
C44 O8 P4 120.2(3) .
C49 O9 P5 125.4(3) .
C54 O10 P5 121.6(3) .
C59 O11 P6 128.3(3) .
C64 O12 P6 119.0(4) .
C64A O12 P6 127.9(11) .
C74 O13 P7 120.7(3) .
C80 O14 P7 116.3(3) .
C95 O15 P8 125.9(3) .
C100 O16 P8 126.8(3) .
C85 O17 P9 126.0(3) .
C90 O18 P9 120.4(3) .
N1 P1 N2 118.2(2) .
N1 P1 O2 105.0(2) .
N2 P1 O2 112.4(2) .
N1 P1 O1 112.5(2) .
N2 P1 O1 104.7(2) .
O2 P1 O1 103.15(19) .
N1 P2 O3 106.8(2) .
N1 P2 O4 113.4(2) .
O3 P2 O4 98.69(19) .
N1 P2 N3 117.2(2) .
O3 P2 N3 109.8(2) .
O4 P2 N3 109.3(2) .
N2 P3 O5 105.7(2) .
N2 P3 N3 118.2(2) .
O5 P3 N3 111.1(2) .
N2 P3 O6 112.7(2) .
O5 P3 O6 97.8(2) .
N3 P3 O6 109.3(2) .
N8 P4 N9 118.6(2) .
N8 P4 O8 104.9(2) .
N9 P4 O8 112.9(2) .
N8 P4 O7 112.2(2) .
N9 P4 O7 104.5(2) .
O8 P4 O7 102.8(2) .
N8 P5 O9 106.2(2) .
N8 P5 O10 114.3(2) .
O9 P5 O10 98.1(2) .
N8 P5 N10 116.5(2) .
O9 P5 N10 110.0(2) .
O10 P5 N10 110.0(2) .
N9 P6 O11 104.2(2) .
N9 P6 O12 113.7(2) .
O11 P6 O12 98.2(2) .
N9 P6 N10 118.3(2) .
O11 P6 N10 112.6(2) .
O12 P6 N10 108.1(2) .
N16 P7 O13 104.5(2) .
N16 P7 N15 118.7(2) .
O13 P7 N15 110.5(2) .
N16 P7 O14 112.2(2) .
O13 P7 O14 103.27(19) .
N15 P7 O14 106.5(2) .
N15 P8 O15 105.8(2) .
N15 P8 N17 117.6(2) .
O15 P8 N17 113.3(2) .
N15 P8 O16 110.8(2) .
O15 P8 O16 98.76(19) .
N17 P8 O16 109.0(2) .
N16 P9 O17 105.3(2) .
N16 P9 O18 114.1(2) .
O17 P9 O18 98.8(2) .
N16 P9 N17 116.8(2) .
O17 P9 N17 109.1(2) .
O18 P9 N17 110.8(2) .
Cl4C C40A Cl4B 111.5(15) .
C65A C64A O12 119.9(17) .
C65A C64A N14A 120.1(13) .
O12 C64A N14A 119.8(17) .
C66A C65A C64A 120.9(14) .
C65A C66A C67A 119.1(13) .
C65A C66A C72A 115(2) .
C67A C66A C72A 126(2) .
C68A C67A C66A 119.2(13) .
N14A C68A C67A 121.2(13) .
C68A N14A C64A 118.8(13) .
C68A N14A Cd2 119.5(13) .
C64A N14A Cd2 121.5(12) .
C501 C502 C503 108.7(10) .
C503 C503 C502 110.9(14) 2_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.410(8) .
C1 C6 1.412(7) .
C1 C7 1.479(8) .
C2 C3 1.376(8) .
C2 O1 1.420(6) .
C3 C4 1.399(8) .
C4 C5 1.376(8) .
C5 C6 1.377(8) .
C7 C8 1.396(7) .
C7 C12 1.408(7) .
C8 C9 1.387(8) .
C8 O2 1.416(6) .
C9 C10 1.398(8) .
C10 C11 1.378(8) .
C11 C12 1.383(8) .
C13 N4 1.339(7) .
C13 C14 1.371(7) .
C13 O3 1.403(6) .
C14 C15 1.399(7) .
C15 C16 1.382(8) .
C15 C33 1.513(7) .
C16 C17 1.385(8) .
C17 N4 1.360(7) .
C18 N5 1.334(7) .
C18 C19 1.388(7) .
C18 O4 1.403(6) .
C19 C20 1.395(8) .
C20 C21 1.400(8) .
C20 C34 1.509(8) .
C21 C22 1.383(8) .
C22 N5 1.350(7) .
C23 N6 1.328(7) .
C23 C24 1.379(7) .
C23 O5 1.395(6) .
C24 C25 1.380(7) .
C25 C26 1.396(7) .
C25 C35 1.500(7) .
C26 C27 1.382(7) .
C27 N6 1.361(6) .
C28 N7 1.318(7) .
C28 C29 1.386(8) .
C28 O6 1.402(7) .
C29 C30 1.384(8) .
C30 C31 1.400(9) .
C30 C36 1.519(8) .
C31 C32 1.375(9) .
C32 N7 1.351(8) .
C37 C42 1.396(8) .
C37 C38 1.399(8) .
C37 C43 1.493(8) .
C38 C39 1.378(8) .
C38 O7 1.425(6) .
C39 C40 1.391(9) .
C40 C41 1.357(9) .
C41 C42 1.404(8) .
C43 C48 1.397(7) .
C43 C44 1.401(7) .
C44 C45 1.391(8) .
C44 O8 1.423(6) .
C45 C46 1.397(8) .
C46 C47 1.395(9) .
C47 C48 1.387(8) .
C49 N11 1.335(7) .
C49 C50 1.381(8) .
C49 O9 1.407(6) .
C50 C51 1.398(7) .
C51 C52 1.401(8) .
C51 C69 1.511(8) .
C52 C53 1.371(8) .
C53 N11 1.374(7) .
C54 N12 1.319(7) .
C54 C55 1.384(8) .
C54 O10 1.410(6) .
C55 C56 1.390(8) .
C56 C57 1.396(9) .
C56 C70 1.507(9) .
C57 C58 1.367(9) .
C58 N12 1.370(8) .
C59 N13 1.331(7) .
C59 C60 1.374(8) .
C59 O11 1.402(6) .
C60 C61 1.393(8) .
C61 C62 1.416(7) .
C61 C71 1.518(8) .
C62 C63 1.368(8) .
C63 N13 1.368(7) .
C64 N14 1.301(9) .
C64 C65 1.387(11) .
C64 O12 1.418(8) .
C65 C66 1.406(13) .
C66 C67 1.395(13) .
C66 C72 1.542(13) .
C67 C68 1.367(12) .
C68 N14 1.343(10) .
C73 C78 1.395(8) .
C73 C74 1.408(8) .
C73 C79 1.486(8) .
C74 C75 1.381(8) .
C74 O13 1.423(6) .
C75 C76 1.406(9) .
C76 C77 1.396(9) .
C77 C78 1.382(9) .
C79 C80 1.395(8) .
C79 C84 1.403(8) .
C80 C81 1.377(7) .
C80 O14 1.426(6) .
C81 C82 1.390(8) .
C82 C83 1.383(9) .
C83 C84 1.371(8) .
C85 N20 1.331(6) .
C85 C86 1.384(7) .
C85 O17 1.411(6) .
C86 C87 1.396(7) .
C87 C88 1.386(7) .
C87 C105 1.516(7) .
C88 C89 1.381(8) .
C89 N20 1.361(6) .
C90 N21 1.322(7) .
C90 C91 1.385(7) .
C90 O18 1.411(6) .
C91 C92 1.391(8) .
C92 C93 1.384(8) .
C92 C106 1.511(8) .
C93 C94 1.386(8) .
C94 N21 1.352(7) .
C95 N18 1.329(6) .
C95 C96 1.391(7) .
C95 O15 1.399(6) .
C96 C97 1.383(8) .
C97 C98 1.406(8) .
C97 C107 1.511(8) .
C98 C99 1.376(8) .
C99 N18 1.363(7) .
C100 N19 1.321(6) .
C100 O16 1.399(6) .
C100 C101 1.400(7) .
C101 C102 1.391(8) .
C102 C103 1.400(8) .
C102 C108 1.511(8) .
C103 C104 1.377(8) .
C104 N19 1.359(7) .
C200 Cl21 1.755(9) .
C200 Cl20 1.786(8) .
C300 Cl30 1.727(9) .
C300 Cl31 1.769(8) .
C400 Cl41 1.760(10) .
C400 Cl40 1.793(10) .
Cd1 N3 2.309(4) .
Cd1 N4 2.440(4) .
Cd1 Cl1 2.4406(15) .
Cd1 Cl2 2.4591(14) .
Cd1 N6 2.493(4) .
Cd2 N10 2.318(4) .
Cd2 Cl4 2.412(4) .
Cd2 N14A 2.427(19) .
Cd2 Cl3 2.4284(19) .
Cd2 N11 2.484(5) .
Cd2 N13 2.518(5) .
Cd2 Cl4A 2.552(13) .
Cd2 Cl3A 2.586(8) .
Cd3 N17 2.406(4) .
Cd3 Cl5 2.4680(15) .
Cd3 N19 2.473(4) .
Cd3 Cl6 2.4922(13) .
Cd3 N18 2.530(4) .
Cd3 N20 2.549(4) .
N1 P2 1.567(4) .
N1 P1 1.585(4) .
N2 P3 1.572(4) .
N2 P1 1.586(4) .
N3 P3 1.606(4) .
N3 P2 1.617(4) .
N8 P4 1.579(5) .
N8 P5 1.582(4) .
N9 P6 1.575(4) .
N9 P4 1.586(5) .
N10 P6 1.605(5) .
N10 P5 1.616(5) .
N15 P8 1.581(4) .
N15 P7 1.592(4) .
N16 P9 1.581(4) .
N16 P7 1.591(4) .
N17 P8 1.595(4) .
N17 P9 1.606(4) .
O1 P1 1.598(4) .
O2 P1 1.588(4) .
O3 P2 1.590(4) .
O4 P2 1.609(4) .
O5 P3 1.598(4) .
O6 P3 1.613(4) .
O7 P4 1.593(4) .
O8 P4 1.590(4) .
O9 P5 1.593(4) .
O10 P5 1.605(4) .
O11 P6 1.595(4) .
O12 C64A 1.43(2) .
O12 P6 1.605(4) .
O13 P7 1.591(4) .
O14 P7 1.595(4) .
O15 P8 1.591(4) .
O16 P8 1.617(4) .
O17 P9 1.589(4) .
O18 P9 1.597(4) .
C40A Cl4C 1.75(2) .
C40A Cl4B 1.76(2) .
C64A C65A 1.42(2) .
C64A N14A 1.429(19) .
C65A C66A 1.41(2) .
C66A C67A 1.446(19) .
C66A C72A 1.500(19) .
C67A C68A 1.42(2) .
C68A N14A 1.407(19) .
C501 C502 1.335(12) .
C502 C503 1.469(14) .
C503 C503 1.396(16) 2_575
