#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004156.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_7004156
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Sasikumar, Palani'
'Boomishankar, Ramamoorthy'
_publ_section_title
;
 Assembly of tetra, di and mononuclear molecular cadmium phosphonates
 using 2,4,6-triisopropylphenylphosponic acid and ancillary ligands
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              5189
_journal_page_last               5196
_journal_paper_doi               10.1039/b803256d
_journal_year                    2008
_chemical_formula_moiety         'C112 H136 Cd4 N8 O23 P6'
_chemical_formula_sum            'C112 H136 Cd4 N8 O23 P6'
_chemical_formula_weight         2597.71
_chemical_melting_point          459.15
_chemical_name_common            'cadmium phosphonate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.0781(11)
_cell_length_b                   24.9027(18)
_cell_length_c                   17.1928(12)
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.39
_cell_volume                     6392.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD 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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42173
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.8569
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         15780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0593
_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)+(0.0684P)²+23.5896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                12053
_reflns_number_total             15780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803256d.txt
_cod_data_source_block           DMF2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.84746(2) 0.969516(13) 0.564685(19) 0.02121(9) Uani 1 1 d . . .
Cd2 Cd 0.94274(2) 1.093248(13) 0.505673(18) 0.02024(9) Uani 1 1 d . . .
P1 P 0.87224(8) 0.83484(5) 0.53370(8) 0.0243(3) Uani 1 1 d . . .
P2 P 0.84949(9) 1.06737(6) 0.67389(7) 0.0267(3) Uani 1 1 d . . .
P3 P 1.07365(8) 0.99903(5) 0.60733(6) 0.0179(2) Uani 1 1 d . . .
O1 O 0.8221(2) 0.88672(14) 0.5377(2) 0.0336(8) Uani 1 1 d . . .
O2 O 0.8863(2) 0.81106(15) 0.6203(2) 0.0317(8) Uani 1 1 d . . .
H2 H 0.9098 0.7805 0.6200 0.047 Uiso 1 1 calc R . .
O3 O 0.9620(2) 0.83883(15) 0.5053(2) 0.0317(8) Uani 1 1 d . . .
O4 O 0.8395(2) 1.00735(16) 0.6802(2) 0.0339(8) Uani 1 1 d . . .
O5 O 0.9436(2) 1.08602(15) 0.7197(2) 0.0302(8) Uani 1 1 d . . .
H5 H 0.9851 1.0710 0.7001 0.045 Uiso 1 1 calc R . .
O6 O 0.8419(2) 1.08554(18) 0.5901(2) 0.0370(9) Uani 1 1 d . . .
O7 O 0.9998(2) 0.95689(13) 0.59213(18) 0.0231(7) Uani 1 1 d . . .
O8 O 0.8645(2) 1.00998(13) 0.45504(18) 0.0236(7) Uani 1 1 d . . .
O9 O 1.0354(2) 1.05590(12) 0.60713(17) 0.0195(6) Uani 1 1 d . . .
O10 O 0.6925(2) 0.98472(16) 0.5473(2) 0.0357(9) Uani 1 1 d . . .
N1 N 0.8405(3) 1.14671(17) 0.4320(3) 0.0306(10) Uani 1 1 d . . .
N2 N 0.8755(3) 1.1980(2) 0.4219(3) 0.0426(12) Uani 1 1 d . . .
H2A H 0.9310 1.2075 0.4389 0.051 Uiso 1 1 calc R . .
N3 N 0.5846(3) 1.0022(2) 0.6225(3) 0.0454(13) Uani 1 1 d . . .
C1 C 0.7682(3) 1.0997(2) 0.7285(3) 0.0297(11) Uani 1 1 d . . .
C2 C 0.7111(4) 1.1412(2) 0.6962(3) 0.0361(13) Uani 1 1 d . . .
C3 C 0.6436(4) 1.1597(3) 0.7384(4) 0.0420(14) Uani 1 1 d . . .
C4 C 0.6321(4) 1.1378(3) 0.8112(4) 0.0410(14) Uani 1 1 d . . .
C5 C 0.6912(4) 1.0983(2) 0.8433(3) 0.0350(12) Uani 1 1 d . . .
C6 C 0.7589(4) 1.0794(2) 0.8032(3) 0.0312(11) Uani 1 1 d . . .
C7 C 0.7205(4) 1.1693(3) 0.6194(4) 0.0506(17) Uani 1 1 d . . .
H7 H 0.7338 1.1407 0.5817 0.061 Uiso 1 1 calc R . .
C8 C 0.6377(6) 1.1985(4) 0.5810(5) 0.073(2) Uani 1 1 d . . .
H8A H 0.5867 1.1738 0.5747 0.110 Uiso 1 1 calc R . .
H8B H 0.6479 1.2119 0.5294 0.110 Uiso 1 1 calc R . .
H8C H 0.6250 1.2288 0.6142 0.110 Uiso 1 1 calc R . .
C9 C 0.7996(6) 1.2059(3) 0.6303(5) 0.068(2) Uiso 1 1 d . . .
H9A H 0.8055 1.2236 0.5804 0.101 Uiso 1 1 calc R . .
H9B H 0.8539 1.1851 0.6479 0.101 Uiso 1 1 calc R . .
H9C H 0.7914 1.2331 0.6699 0.101 Uiso 1 1 calc R . .
C10 C 0.5585(5) 1.1591(3) 0.8552(4) 0.0525(17) Uani 1 1 d . . .
H10 H 0.5292 1.1895 0.8235 0.063 Uiso 1 1 calc R . .
C11 C 0.5948(5) 1.1815(4) 0.9339(5) 0.080(3) Uani 1 1 d . . .
H11A H 0.6396 1.2091 0.9277 0.119 Uiso 1 1 calc R . .
H11B H 0.6226 1.1527 0.9676 0.119 Uiso 1 1 calc R . .
H11C H 0.5459 1.1975 0.9581 0.119 Uiso 1 1 calc R . .
C12 C 0.4883(5) 1.1177(4) 0.8591(5) 0.074(3) Uani 1 1 d . . .
H12A H 0.4413 1.1323 0.8870 0.111 Uiso 1 1 calc R . .
H12B H 0.5151 1.0861 0.8872 0.111 Uiso 1 1 calc R . .
H12C H 0.4624 1.1073 0.8058 0.111 Uiso 1 1 calc R . .
C13 C 0.8217(4) 1.0374(2) 0.8463(3) 0.0345(12) Uani 1 1 d . . .
H13 H 0.8719 1.0315 0.8150 0.041 Uiso 1 1 calc R . .
C14 C 0.7730(5) 0.9837(3) 0.8512(4) 0.0516(16) Uani 1 1 d . . .
H14A H 0.8142 0.9574 0.8789 0.077 Uiso 1 1 calc R . .
H14B H 0.7519 0.9707 0.7980 0.077 Uiso 1 1 calc R . .
H14C H 0.7217 0.9888 0.8797 0.077 Uiso 1 1 calc R . .
C15 C 0.8627(4) 1.0568(3) 0.9284(3) 0.0433(14) Uani 1 1 d . . .
H15A H 0.9022 1.0289 0.9542 0.065 Uiso 1 1 calc R . .
H15B H 0.8147 1.0642 0.9599 0.065 Uiso 1 1 calc R . .
H15C H 0.8972 1.0897 0.9235 0.065 Uiso 1 1 calc R . .
C16 C 0.7978(4) 0.7872(2) 0.4761(3) 0.0304(11) Uani 1 1 d . . .
C17 C 0.7128(4) 0.7787(2) 0.4990(4) 0.0351(12) Uani 1 1 d . . .
C18 C 0.6535(4) 0.7438(2) 0.4554(4) 0.0436(15) Uani 1 1 d . . .
H18 H 0.5957 0.7389 0.4703 0.052 Uiso 1 1 calc R . .
C19 C 0.6750(5) 0.7161(2) 0.3918(4) 0.0511(18) Uani 1 1 d . A .
C20 C 0.7581(5) 0.7238(3) 0.3707(4) 0.0487(16) Uani 1 1 d . . .
H20 H 0.7739 0.7044 0.3271 0.058 Uiso 1 1 calc R . .
C21 C 0.8210(4) 0.7591(2) 0.4105(3) 0.0359(12) Uani 1 1 d . . .
C22 C 0.6822(4) 0.8031(3) 0.5729(4) 0.0448(15) Uani 1 1 d . . .
H22 H 0.7285 0.8297 0.5953 0.054 Uiso 1 1 calc R . .
C23 C 0.5927(5) 0.8327(3) 0.5544(5) 0.069(2) Uani 1 1 d . . .
H23A H 0.5979 0.8608 0.5154 0.104 Uiso 1 1 calc R . .
H23B H 0.5771 0.8491 0.6025 0.104 Uiso 1 1 calc R . .
H23C H 0.5458 0.8073 0.5334 0.104 Uiso 1 1 calc R . .
C24 C 0.6781(5) 0.7588(3) 0.6340(4) 0.065(2) Uani 1 1 d . . .
H24A H 0.7365 0.7411 0.6449 0.097 Uiso 1 1 calc R . .
H24B H 0.6324 0.7324 0.6138 0.097 Uiso 1 1 calc R . .
H24C H 0.6626 0.7746 0.6826 0.097 Uiso 1 1 calc R . .
C25 C 0.6095(6) 0.6763(4) 0.3458(5) 0.074(2) Uiso 1 1 d . . .
C26 C 0.5273(5) 0.7045(3) 0.3057(5) 0.063(2) Uani 1 1 d . A .
C27A C 0.6111(9) 0.6254(4) 0.3875(9) 0.061(4) Uani 0.60 1 d P A 1
C27B C 0.6278(12) 0.6312(8) 0.3201(13) 0.065(6) Uani 0.40 1 d P A 2
C28 C 0.9121(5) 0.7620(3) 0.3811(3) 0.0441(15) Uani 1 1 d . . .
H28 H 0.9370 0.7986 0.3941 0.053 Uiso 1 1 calc R . .
C29 C 0.9092(5) 0.7541(3) 0.2924(4) 0.0588(18) Uiso 1 1 d . . .
H29A H 0.9700 0.7567 0.2787 0.088 Uiso 1 1 calc R . .
H29B H 0.8714 0.7818 0.2643 0.088 Uiso 1 1 calc R . .
H29C H 0.8844 0.7186 0.2775 0.088 Uiso 1 1 calc R . .
C30 C 0.9761(5) 0.7216(3) 0.4255(4) 0.0499(16) Uani 1 1 d . . .
H30A H 1.0344 0.7238 0.4066 0.075 Uiso 1 1 calc R . .
H30B H 0.9517 0.6853 0.4167 0.075 Uiso 1 1 calc R . .
H30C H 0.9834 0.7298 0.4818 0.075 Uiso 1 1 calc R . .
C31 C 1.1456(3) 0.98931(19) 0.7011(3) 0.0226(9) Uani 1 1 d . . .
C32 C 1.1347(4) 0.9475(2) 0.7555(3) 0.0374(13) Uani 1 1 d . B .
C33 C 1.1996(4) 0.9408(2) 0.8204(4) 0.0434(15) Uani 1 1 d . . .
H33 H 1.1915 0.9134 0.8571 0.052 Uiso 1 1 calc R . .
C34 C 1.2748(4) 0.9723(2) 0.8336(4) 0.0445(16) Uani 1 1 d . C .
C35 C 1.2842(4) 1.0132(2) 0.7821(3) 0.0380(13) Uani 1 1 d . . .
H35 H 1.3358 1.0355 0.7914 0.046 Uiso 1 1 calc R . .
C36 C 1.2211(3) 1.0235(2) 0.7166(3) 0.0267(10) Uani 1 1 d . . .
C37 C 1.0545(6) 0.9098(4) 0.7490(5) 0.075(3) Uani 1 1 d . . .
C38A C 0.9861(10) 0.9198(6) 0.7859(11) 0.050(3) Uani 0.50 1 d P B 1
C39A C 1.0975(12) 0.8481(8) 0.7690(13) 0.041(5) Uani 0.50 1 d P B 1
C38B C 1.0033(9) 0.9273(5) 0.8352(9) 0.039(3) Uani 0.50 1 d P B 2
C39B C 1.0670(14) 0.8556(11) 0.7520(11) 0.057(7) Uani 0.50 1 d P B 2
C40 C 1.3445(6) 0.9620(3) 0.9065(5) 0.067(2) Uani 1 1 d . . .
C41A C 1.4282(7) 0.9428(4) 0.8851(6) 0.056(2) Uiso 0.70 1 d P C 1
C41B C 1.368(2) 0.9040(14) 0.914(2) 0.084(9) Uiso 0.30 1 d P C 2
C42 C 1.3551(5) 1.0090(4) 0.9610(4) 0.061(2) Uani 1 1 d . C .
C43 C 1.2370(3) 1.0723(2) 0.6667(3) 0.0276(10) Uani 1 1 d . . .
H43 H 1.1885 1.0731 0.6207 0.033 Uiso 1 1 calc R . .
C44 C 1.2293(4) 1.1231(2) 0.7142(3) 0.0388(13) Uani 1 1 d . . .
H44A H 1.2397 1.1545 0.6823 0.058 Uiso 1 1 calc R . .
H44B H 1.2741 1.1224 0.7613 0.058 Uiso 1 1 calc R . .
H44C H 1.1693 1.1253 0.7296 0.058 Uiso 1 1 calc R . .
C45 C 1.3272(4) 1.0697(3) 0.6352(3) 0.0371(13) Uani 1 1 d . . .
H45A H 1.3346 1.1018 0.6039 0.056 Uiso 1 1 calc R . .
H45B H 1.3288 1.0377 0.6022 0.056 Uiso 1 1 calc R . .
H45C H 1.3759 1.0678 0.6793 0.056 Uiso 1 1 calc R . .
C46 C 0.7016(5) 1.1009(3) 0.3993(5) 0.0580(19) Uani 1 1 d . . .
H46A H 0.7366 1.0715 0.4263 0.087 Uiso 1 1 calc R . .
H46B H 0.6803 1.0903 0.3450 0.087 Uiso 1 1 calc R . .
H46C H 0.6502 1.1088 0.4266 0.087 Uiso 1 1 calc R . .
C47 C 0.7577(4) 1.1485(3) 0.3994(4) 0.0445(15) Uani 1 1 d . . .
C48 C 0.7354(5) 1.1976(3) 0.3678(4) 0.0576(19) Uani 1 1 d . . .
H48 H 0.6790 1.2085 0.3407 0.069 Uiso 1 1 calc R . .
C49 C 0.8158(5) 1.2299(3) 0.3841(4) 0.0523(17) Uani 1 1 d . . .
C50 C 0.8355(6) 1.2864(3) 0.3649(7) 0.083(3) Uani 1 1 d . . .
H50A H 0.8978 1.2948 0.3854 0.125 Uiso 1 1 calc R . .
H50B H 0.7955 1.3105 0.3887 0.125 Uiso 1 1 calc R . .
H50C H 0.8260 1.2912 0.3077 0.125 Uiso 1 1 calc R . .
C51 C 0.6558(4) 0.9753(3) 0.6054(4) 0.0410(14) Uani 1 1 d . . .
C52 C 0.5480(5) 1.0478(3) 0.5763(5) 0.0587(19) Uani 1 1 d . . .
H52A H 0.4963 1.0620 0.5984 0.088 Uiso 1 1 calc R . .
H52B H 0.5292 1.0364 0.5219 0.088 Uiso 1 1 calc R . .
H52C H 0.5938 1.0758 0.5774 0.088 Uiso 1 1 calc R . .
C53 C 0.5463(6) 0.9910(5) 0.6938(5) 0.093(4) Uani 1 1 d . . .
H53A H 0.4948 1.0147 0.6964 0.139 Uiso 1 1 calc R . .
H53B H 0.5915 0.9974 0.7396 0.139 Uiso 1 1 calc R . .
H53C H 0.5267 0.9535 0.6936 0.139 Uiso 1 1 calc R . .
C1S C 0.0531(5) 0.1612(2) 0.8682(3) 0.0434(15) Uani 1 1 d . . .
C2S C 0.1884(6) 0.1396(3) 0.9567(5) 0.075(3) Uani 1 1 d . . .
H2S1 H 0.2221 0.1072 0.9749 0.113 Uiso 1 1 calc R . .
H2S2 H 0.1692 0.1582 1.0018 0.113 Uiso 1 1 calc R . .
H2S3 H 0.2266 0.1635 0.9306 0.113 Uiso 1 1 calc R . .
C3S C 0.0984(5) 0.0683(3) 0.8838(4) 0.0441(14) Uani 1 1 d . . .
H3S1 H 0.1469 0.0478 0.9141 0.066 Uiso 1 1 calc R . .
H3S2 H 0.0995 0.0626 0.8275 0.066 Uiso 1 1 calc R . .
H3S3 H 0.0407 0.0563 0.8976 0.066 Uiso 1 1 calc R . .
N1S N 0.1102(4) 0.1246(2) 0.9017(3) 0.0409(11) Uani 1 1 d . . .
O1S O 0.7980(7) 0.8896(4) 0.7188(6) 0.057(3) Uani 0.50 1 d P . .
O2S O 0.0585(4) 0.21001(19) 0.8818(3) 0.0587(13) 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'
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
_geom_angle_publ_flag
O1 Cd1 O8 107.29(14) . . ?
O1 Cd1 O4 125.03(15) . . ?
O8 Cd1 O4 127.23(14) . . ?
O1 Cd1 O7 93.20(13) . . ?
O8 Cd1 O7 90.32(12) . . ?
O4 Cd1 O7 92.98(12) . . ?
O1 Cd1 O10 89.04(14) . . ?
O8 Cd1 O10 92.91(13) . . ?
O4 Cd1 O10 82.40(13) . . ?
O7 Cd1 O10 175.34(12) . . ?
O1 Cd1 P2 152.12(11) . . ?
O8 Cd1 P2 99.73(9) . . ?
O4 Cd1 P2 27.50(11) . . ?
O7 Cd1 P2 93.37(8) . . ?
O10 Cd1 P2 82.79(10) . . ?
O3 Cd2 O6 128.03(15) 3_776 . ?
O3 Cd2 O9 92.34(12) 3_776 . ?
O6 Cd2 O9 82.45(12) . . ?
O3 Cd2 N1 84.50(15) 3_776 . ?
O6 Cd2 N1 86.74(15) . . ?
O9 Cd2 N1 163.48(13) . . ?
O3 Cd2 O7 92.05(12) 3_776 3_776 ?
O6 Cd2 O7 139.82(14) . 3_776 ?
O9 Cd2 O7 94.75(11) . 3_776 ?
N1 Cd2 O7 101.56(13) . 3_776 ?
O3 Cd2 O8 151.48(12) 3_776 . ?
O6 Cd2 O8 79.87(13) . . ?
O9 Cd2 O8 97.93(11) . . ?
N1 Cd2 O8 92.39(14) . . ?
O7 Cd2 O8 60.73(11) 3_776 . ?
O3 Cd2 P3 121.28(10) 3_776 3_776 ?
O6 Cd2 P3 110.52(11) . 3_776 ?
O9 Cd2 P3 99.77(8) . 3_776 ?
N1 Cd2 P3 95.70(12) . 3_776 ?
O7 Cd2 P3 30.21(8) 3_776 3_776 ?
O8 Cd2 P3 30.70(7) . 3_776 ?
O1 P1 O3 116.0(2) . . ?
O1 P1 O2 106.2(2) . . ?
O3 P1 O2 108.7(2) . . ?
O1 P1 C16 108.0(2) . . ?
O3 P1 C16 112.3(2) . . ?
O2 P1 C16 104.9(2) . . ?
O6 P2 O4 112.0(2) . . ?
O6 P2 O5 109.3(2) . . ?
O4 P2 O5 110.2(2) . . ?
O6 P2 C1 113.2(2) . . ?
O4 P2 C1 108.5(2) . . ?
O5 P2 C1 103.4(2) . . ?
O6 P2 Cd1 70.08(17) . . ?
O4 P2 Cd1 42.76(14) . . ?
O5 P2 Cd1 117.74(14) . . ?
C1 P2 Cd1 135.32(18) . . ?
O7 P3 O9 111.73(19) . . ?
O7 P3 O8 106.28(19) . 3_776 ?
O9 P3 O8 113.60(18) . 3_776 ?
O7 P3 C31 112.9(2) . . ?
O9 P3 C31 107.56(19) . . ?
O8 P3 C31 104.7(2) 3_776 . ?
O7 P3 Cd2 50.93(13) . 3_776 ?
O9 P3 Cd2 135.38(12) . 3_776 ?
O8 P3 Cd2 55.76(13) 3_776 3_776 ?
C31 P3 Cd2 117.06(15) . 3_776 ?
P1 O1 Cd1 139.8(2) . . ?
P1 O2 H2 109.5 . . ?
P1 O3 Cd2 133.8(2) . 3_776 ?
P2 O4 Cd1 109.7(2) . . ?
P2 O5 H5 109.5 . . ?
P2 O6 Cd2 132.6(2) . . ?
P3 O7 Cd1 128.7(2) . . ?
P3 O7 Cd2 98.86(16) . 3_776 ?
Cd1 O7 Cd2 112.50(13) . 3_776 ?
P3 O8 Cd1 133.85(19) 3_776 . ?
P3 O8 Cd2 93.55(16) 3_776 . ?
Cd1 O8 Cd2 100.97(12) . . ?
P3 O9 Cd2 124.85(17) . . ?
C51 O10 Cd1 114.8(4) . . ?
C47 N1 N2 105.8(5) . . ?
C47 N1 Cd2 142.6(4) . . ?
N2 N1 Cd2 111.3(3) . . ?
C49 N2 N1 111.8(5) . . ?
C49 N2 H2A 124.1 . . ?
N1 N2 H2A 124.1 . . ?
C51 N3 C52 122.0(6) . . ?
C51 N3 C53 121.2(6) . . ?
C52 N3 C53 116.5(6) . . ?
C6 C1 C2 119.3(5) . . ?
C6 C1 P2 118.1(4) . . ?
C2 C1 P2 122.5(4) . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 C7 117.4(5) . . ?
C1 C2 C7 123.7(5) . . ?
C4 C3 C2 121.5(6) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 C10 121.4(6) . . ?
C3 C4 C10 119.9(6) . . ?
C4 C5 C6 121.2(5) . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 C13 116.0(5) . . ?
C1 C6 C13 123.6(5) . . ?
C9 C7 C8 110.9(7) . . ?
C9 C7 C2 110.0(6) . . ?
C8 C7 C2 115.4(5) . . ?
C9 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C2 C7 H7 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 113.0(6) . . ?
C12 C10 C4 110.6(6) . . ?
C11 C10 C4 112.4(6) . . ?
C12 C10 H10 106.8 . . ?
C11 C10 H10 106.8 . . ?
C4 C10 H10 106.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 C14 110.8(5) . . ?
C6 C13 C15 111.8(5) . . ?
C14 C13 C15 110.9(5) . . ?
C6 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.0(5) . . ?
C17 C16 P1 117.4(4) . . ?
C21 C16 P1 123.6(4) . . ?
C18 C17 C16 119.1(6) . . ?
C18 C17 C22 116.6(5) . . ?
C16 C17 C22 124.2(5) . . ?
C19 C18 C17 122.6(6) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C18 118.0(6) . . ?
C20 C19 C25 120.2(7) . . ?
C18 C19 C25 121.8(7) . . ?
C19 C20 C21 123.0(6) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C16 118.3(6) . . ?
C20 C21 C28 116.6(5) . . ?
C16 C21 C28 125.0(5) . . ?
C24 C22 C23 111.7(6) . . ?
C24 C22 C17 109.3(6) . . ?
C23 C22 C17 112.1(6) . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C17 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27B C25 C27A 53.4(13) . . ?
C27B C25 C26 117.7(11) . . ?
C27A C25 C26 126.1(9) . . ?
C27B C25 C19 127.0(11) . . ?
C27A C25 C19 110.1(8) . . ?
C26 C25 C19 111.3(7) . . ?
C30 C28 C21 109.8(5) . . ?
C30 C28 C29 110.0(5) . . ?
C21 C28 C29 114.9(5) . . ?
C30 C28 H28 107.3 . . ?
C21 C28 H28 107.3 . . ?
C29 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.7(4) . . ?
C36 C31 P3 116.6(3) . . ?
C32 C31 P3 124.6(4) . . ?
C33 C32 C31 118.9(5) . . ?
C33 C32 C37 116.6(5) . . ?
C31 C32 C37 124.5(5) . . ?
C34 C33 C32 122.6(5) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 118.4(5) . . ?
C33 C34 C40 119.7(6) . . ?
C35 C34 C40 121.9(6) . . ?
C34 C35 C36 122.5(5) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 118.8(5) . . ?
C35 C36 C43 117.2(5) . . ?
C31 C36 C43 124.0(4) . . ?
C38A C37 C39B 106.5(11) . . ?
C38A C37 C32 121.2(11) . . ?
C39B C37 C32 120.4(11) . . ?
C38A C37 C39A 112.5(11) . . ?
C39B C37 C39A 16.6(12) . . ?
C32 C37 C39A 105.6(9) . . ?
C38A C37 C38B 26.5(8) . . ?
C39B C37 C38B 106.2(9) . . ?
C32 C37 C38B 102.4(7) . . ?
C39A C37 C38B 104.4(10) . . ?
C41A C40 C41B 59.7(14) . . ?
C41A C40 C42 113.4(7) . . ?
C41B C40 C42 134.4(14) . . ?
C41A C40 C34 111.7(8) . . ?
C41B C40 C34 111.3(14) . . ?
C42 C40 C34 112.4(6) . . ?
C44 C43 C36 109.5(4) . . ?
C44 C43 C45 111.3(4) . . ?
C36 C43 C45 112.4(4) . . ?
C44 C43 H43 107.8 . . ?
C36 C43 H43 107.8 . . ?
C45 C43 H43 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 C47 C48 111.8(6) . . ?
N1 C47 C46 119.9(6) . . ?
C48 C47 C46 128.3(7) . . ?
C47 C48 C49 105.6(6) . . ?
C47 C48 H48 127.2 . . ?
C49 C48 H48 127.2 . . ?
N2 C49 C48 105.0(6) . . ?
N2 C49 C50 122.9(7) . . ?
C48 C49 C50 132.1(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O10 C51 N3 123.4(6) . . ?
N3 C52 H52A 109.5 . . ?
N3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O2S C1S N1S 124.8(6) . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C3S H3S1 109.5 . . ?
N1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
N1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C1S N1S C3S 121.4(5) . . ?
C1S N1S C2S 121.5(6) . . ?
C3S N1S C2S 117.0(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.136(3) . ?
Cd1 O8 2.184(3) . ?
Cd1 O4 2.217(4) . ?
Cd1 O7 2.300(3) . ?
Cd1 O10 2.345(4) . ?
Cd1 P2 3.0738(13) . ?
Cd2 O3 2.244(4) 3_776 ?
Cd2 O6 2.252(4) . ?
Cd2 O9 2.275(3) . ?
Cd2 N1 2.282(4) . ?
Cd2 O7 2.355(3) 3_776 ?
Cd2 O8 2.482(3) . ?
Cd2 P3 2.9971(12) 3_776 ?
P1 O1 1.503(4) . ?
P1 O3 1.505(4) . ?
P1 O2 1.588(4) . ?
P1 C16 1.826(5) . ?
P2 O6 1.499(4) . ?
P2 O4 1.508(4) . ?
P2 O5 1.592(4) . ?
P2 C1 1.831(5) . ?
P3 O7 1.526(3) . ?
P3 O9 1.529(3) . ?
P3 O8 1.533(3) 3_776 ?
P3 C31 1.829(5) . ?
P3 Cd2 2.9971(12) 3_776 ?
O2 H2 0.8400 . ?
O3 Cd2 2.244(3) 3_776 ?
O5 H5 0.8400 . ?
O7 Cd2 2.355(3) 3_776 ?
O8 P3 1.533(3) 3_776 ?
O10 C51 1.230(7) . ?
N1 C47 1.296(7) . ?
N1 N2 1.402(7) . ?
N2 C49 1.303(8) . ?
N2 H2A 0.8800 . ?
N3 C51 1.332(7) . ?
N3 C52 1.450(9) . ?
N3 C53 1.454(9) . ?
C1 C6 1.406(7) . ?
C1 C2 1.408(7) . ?
C2 C3 1.408(7) . ?
C2 C7 1.519(8) . ?
C3 C4 1.398(9) . ?
C4 C5 1.389(9) . ?
C4 C10 1.524(8) . ?
C5 C6 1.390(7) . ?
C6 C13 1.530(8) . ?
C7 C9 1.492(11) . ?
C7 C8 1.515(9) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.486(10) . ?
C10 C11 1.495(11) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.533(8) . ?
C13 C15 1.538(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.408(8) . ?
C16 C21 1.413(8) . ?
C17 C18 1.390(8) . ?
C17 C22 1.536(8) . ?
C18 C19 1.370(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(10) . ?
C19 C25 1.538(11) . ?
C20 C21 1.398(8) . ?
C20 H20 0.9500 . ?
C21 C28 1.530(9) . ?
C22 C24 1.530(10) . ?
C22 C23 1.533(10) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27B 1.251(17) . ?
C25 C27A 1.454(15) . ?
C25 C26 1.505(11) . ?
C28 C30 1.523(9) . ?
C28 C29 1.532(9) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.417(7) . ?
C31 C32 1.423(7) . ?
C32 C33 1.387(8) . ?
C32 C37 1.523(9) . ?
C33 C34 1.370(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(8) . ?
C34 C40 1.540(8) . ?
C35 C36 1.393(7) . ?
C35 H35 0.9500 . ?
C36 C43 1.526(7) . ?
C37 C38A 1.309(17) . ?
C37 C39B 1.36(3) . ?
C37 C39A 1.68(2) . ?
C37 C38B 1.819(16) . ?
C40 C41A 1.443(14) . ?
C40 C41B 1.49(3) . ?
C40 C42 1.496(11) . ?
C43 C44 1.519(8) . ?
C43 C45 1.536(7) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.455(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.363(9) . ?
C48 C49 1.449(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.484(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C1S O2S 1.239(7) . ?
C1S N1S 1.329(8) . ?
C2S N1S 1.454(9) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S N1S 1.439(8) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cd1 P2 O6 -154.5(3) . . . . ?
O8 Cd1 P2 O6 11.29(18) . . . . ?
O4 Cd1 P2 O6 -167.8(3) . . . . ?
O7 Cd1 P2 O6 102.19(17) . . . . ?
O10 Cd1 P2 O6 -80.45(18) . . . . ?
O1 Cd1 P2 O4 13.3(3) . . . . ?
O8 Cd1 P2 O4 179.1(2) . . . . ?
O7 Cd1 P2 O4 -90.0(2) . . . . ?
O10 Cd1 P2 O4 87.4(2) . . . . ?
O1 Cd1 P2 O5 103.6(3) . . . . ?
O8 Cd1 P2 O5 -90.62(19) . . . . ?
O4 Cd1 P2 O5 90.3(3) . . . . ?
O7 Cd1 P2 O5 0.28(19) . . . . ?
O10 Cd1 P2 O5 177.6(2) . . . . ?
O1 Cd1 P2 C1 -51.3(3) . . . . ?
O8 Cd1 P2 C1 114.5(3) . . . . ?
O4 Cd1 P2 C1 -64.6(3) . . . . ?
O7 Cd1 P2 C1 -154.6(3) . . . . ?
O10 Cd1 P2 C1 22.8(3) . . . . ?
O3 P1 O1 Cd1 -35.8(5) . . . . ?
O2 P1 O1 Cd1 85.1(4) . . . . ?
C16 P1 O1 Cd1 -162.8(4) . . . . ?
O8 Cd1 O1 P1 90.8(4) . . . . ?
O4 Cd1 O1 P1 -96.4(4) . . . . ?
O7 Cd1 O1 P1 -0.5(4) . . . . ?
O10 Cd1 O1 P1 -176.4(4) . . . . ?
P2 Cd1 O1 P1 -103.9(4) . . . . ?
O1 P1 O3 Cd2 18.2(4) . . . 3_776 ?
O2 P1 O3 Cd2 -101.4(3) . . . 3_776 ?
C16 P1 O3 Cd2 143.1(3) . . . 3_776 ?
O6 P2 O4 Cd1 12.3(3) . . . . ?
O5 P2 O4 Cd1 -109.5(2) . . . . ?
C1 P2 O4 Cd1 138.0(2) . . . . ?
O1 Cd1 O4 P2 -172.43(17) . . . . ?
O8 Cd1 O4 P2 -1.1(3) . . . . ?
O7 Cd1 O4 P2 91.6(2) . . . . ?
O10 Cd1 O4 P2 -89.0(2) . . . . ?
O4 P2 O6 Cd2 -86.8(4) . . . . ?
O5 P2 O6 Cd2 35.6(4) . . . . ?
C1 P2 O6 Cd2 150.2(3) . . . . ?
Cd1 P2 O6 Cd2 -77.9(3) . . . . ?
O3 Cd2 O6 P2 -82.8(4) 3_776 . . . ?
O9 Cd2 O6 P2 4.3(3) . . . . ?
N1 Cd2 O6 P2 -163.2(4) . . . . ?
O7 Cd2 O6 P2 92.7(4) 3_776 . . . ?
O8 Cd2 O6 P2 103.8(4) . . . . ?
P3 Cd2 O6 P2 101.9(3) 3_776 . . . ?
O9 P3 O7 Cd1 3.2(3) . . . . ?
O8 P3 O7 Cd1 -121.3(2) 3_776 . . . ?
C31 P3 O7 Cd1 124.5(2) . . . . ?
Cd2 P3 O7 Cd1 -128.4(3) 3_776 . . . ?
O9 P3 O7 Cd2 131.56(15) . . . 3_776 ?
O8 P3 O7 Cd2 7.13(19) 3_776 . . 3_776 ?
C31 P3 O7 Cd2 -107.08(19) . . . 3_776 ?
O1 Cd1 O7 P3 171.2(2) . . . . ?
O8 Cd1 O7 P3 63.9(2) . . . . ?
O4 Cd1 O7 P3 -63.5(2) . . . . ?
O10 Cd1 O7 P3 -70.1(17) . . . . ?
P2 Cd1 O7 P3 -35.9(2) . . . . ?
O1 Cd1 O7 Cd2 48.16(17) . . . 3_776 ?
O8 Cd1 O7 Cd2 -59.18(15) . . . 3_776 ?
O4 Cd1 O7 Cd2 173.51(16) . . . 3_776 ?
O10 Cd1 O7 Cd2 166.8(15) . . . 3_776 ?
P2 Cd1 O7 Cd2 -158.96(12) . . . 3_776 ?
O1 Cd1 O8 P3 -55.4(3) . . . 3_776 ?
O4 Cd1 O8 P3 132.0(3) . . . 3_776 ?
O7 Cd1 O8 P3 38.1(3) . . . 3_776 ?
O10 Cd1 O8 P3 -145.3(3) . . . 3_776 ?
P2 Cd1 O8 P3 131.5(3) . . . 3_776 ?
O1 Cd1 O8 Cd2 -161.27(12) . . . . ?
O4 Cd1 O8 Cd2 26.17(19) . . . . ?
O7 Cd1 O8 Cd2 -67.82(12) . . . . ?
O10 Cd1 O8 Cd2 108.83(13) . . . . ?
P2 Cd1 O8 Cd2 25.65(11) . . . . ?
O3 Cd2 O8 P3 14.3(3) 3_776 . . 3_776 ?
O6 Cd2 O8 P3 -176.59(17) . . . 3_776 ?
O9 Cd2 O8 P3 -95.78(15) . . . 3_776 ?
N1 Cd2 O8 P3 97.15(17) . . . 3_776 ?
O7 Cd2 O8 P3 -4.77(13) 3_776 . . 3_776 ?
O3 Cd2 O8 Cd1 150.2(2) 3_776 . . . ?
O6 Cd2 O8 Cd1 -40.62(13) . . . . ?
O9 Cd2 O8 Cd1 40.19(13) . . . . ?
N1 Cd2 O8 Cd1 -126.88(15) . . . . ?
O7 Cd2 O8 Cd1 131.20(16) 3_776 . . . ?
P3 Cd2 O8 Cd1 136.0(2) 3_776 . . . ?
O7 P3 O9 Cd2 -56.8(3) . . . . ?
O8 P3 O9 Cd2 63.4(3) 3_776 . . . ?
C31 P3 O9 Cd2 178.8(2) . . . . ?
Cd2 P3 O9 Cd2 -1.0(3) 3_776 . . . ?
O3 Cd2 O9 P3 -121.6(2) 3_776 . . . ?
O6 Cd2 O9 P3 110.4(2) . . . . ?
N1 Cd2 O9 P3 159.9(4) . . . . ?
O7 Cd2 O9 P3 -29.3(2) 3_776 . . . ?
O8 Cd2 O9 P3 31.8(2) . . . . ?
P3 Cd2 O9 P3 0.7(2) 3_776 . . . ?
O1 Cd1 O10 C51 84.4(4) . . . . ?
O8 Cd1 O10 C51 -168.3(4) . . . . ?
O4 Cd1 O10 C51 -41.1(4) . . . . ?
O7 Cd1 O10 C51 -34.4(18) . . . . ?
P2 Cd1 O10 C51 -68.8(4) . . . . ?
O3 Cd2 N1 C47 179.0(7) 3_776 . . . ?
O6 Cd2 N1 C47 -52.3(7) . . . . ?
O9 Cd2 N1 C47 -101.4(8) . . . . ?
O7 Cd2 N1 C47 88.0(7) 3_776 . . . ?
O8 Cd2 N1 C47 27.4(7) . . . . ?
P3 Cd2 N1 C47 58.0(7) 3_776 . . . ?
O3 Cd2 N1 N2 -7.8(3) 3_776 . . . ?
O6 Cd2 N1 N2 120.9(4) . . . . ?
O9 Cd2 N1 N2 71.8(6) . . . . ?
O7 Cd2 N1 N2 -98.8(3) 3_776 . . . ?
O8 Cd2 N1 N2 -159.4(3) . . . . ?
P3 Cd2 N1 N2 -128.8(3) 3_776 . . . ?
C47 N1 N2 C49 -0.2(7) . . . . ?
Cd2 N1 N2 C49 -175.9(5) . . . . ?
O6 P2 C1 C6 169.6(4) . . . . ?
O4 P2 C1 C6 44.7(5) . . . . ?
O5 P2 C1 C6 -72.2(5) . . . . ?
Cd1 P2 C1 C6 85.0(5) . . . . ?
O6 P2 C1 C2 -6.1(6) . . . . ?
O4 P2 C1 C2 -130.9(5) . . . . ?
O5 P2 C1 C2 112.1(5) . . . . ?
Cd1 P2 C1 C2 -90.6(5) . . . . ?
C6 C1 C2 C3 -2.8(9) . . . . ?
P2 C1 C2 C3 172.8(5) . . . . ?
C6 C1 C2 C7 174.4(6) . . . . ?
P2 C1 C2 C7 -9.9(9) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C7 C2 C3 C4 -177.5(6) . . . . ?
C2 C3 C4 C5 2.5(10) . . . . ?
C2 C3 C4 C10 179.7(6) . . . . ?
C3 C4 C5 C6 -2.1(9) . . . . ?
C10 C4 C5 C6 -179.2(6) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C4 C5 C6 C13 177.8(5) . . . . ?
C2 C1 C6 C5 3.3(8) . . . . ?
P2 C1 C6 C5 -172.5(4) . . . . ?
C2 C1 C6 C13 -175.3(5) . . . . ?
P2 C1 C6 C13 8.9(7) . . . . ?
C3 C2 C7 C9 103.9(7) . . . . ?
C1 C2 C7 C9 -73.4(8) . . . . ?
C3 C2 C7 C8 -22.4(10) . . . . ?
C1 C2 C7 C8 160.3(7) . . . . ?
C5 C4 C10 C12 -70.1(9) . . . . ?
C3 C4 C10 C12 112.8(8) . . . . ?
C5 C4 C10 C11 57.2(9) . . . . ?
C3 C4 C10 C11 -119.9(8) . . . . ?
C5 C6 C13 C14 70.7(6) . . . . ?
C1 C6 C13 C14 -110.7(6) . . . . ?
C5 C6 C13 C15 -53.6(7) . . . . ?
C1 C6 C13 C15 125.0(6) . . . . ?
O1 P1 C16 C17 -52.9(5) . . . . ?
O3 P1 C16 C17 177.9(4) . . . . ?
O2 P1 C16 C17 60.0(5) . . . . ?
O1 P1 C16 C21 126.7(4) . . . . ?
O3 P1 C16 C21 -2.4(5) . . . . ?
O2 P1 C16 C21 -120.3(4) . . . . ?
C21 C16 C17 C18 -1.3(8) . . . . ?
P1 C16 C17 C18 178.4(4) . . . . ?
C21 C16 C17 C22 174.8(5) . . . . ?
P1 C16 C17 C22 -5.5(7) . . . . ?
C16 C17 C18 C19 1.5(9) . . . . ?
C22 C17 C18 C19 -174.8(6) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C17 C18 C19 C25 178.1(6) . . . . ?
C18 C19 C20 C21 -0.9(9) . . . . ?
C25 C19 C20 C21 -179.4(6) . . . . ?
C19 C20 C21 C16 1.1(9) . . . . ?
C19 C20 C21 C28 178.3(6) . . . . ?
C17 C16 C21 C20 0.0(8) . . . . ?
P1 C16 C21 C20 -179.6(4) . . . . ?
C17 C16 C21 C28 -176.9(5) . . . . ?
P1 C16 C21 C28 3.5(8) . . . . ?
C18 C17 C22 C24 68.2(7) . . . . ?
C16 C17 C22 C24 -107.9(6) . . . . ?
C18 C17 C22 C23 -56.2(7) . . . . ?
C16 C17 C22 C23 127.6(6) . . . . ?
C20 C19 C25 C27B 40(2) . . . . ?
C18 C19 C25 C27B -138.1(17) . . . . ?
C20 C19 C25 C27A 99.1(10) . . . . ?
C18 C19 C25 C27A -79.4(11) . . . . ?
C20 C19 C25 C26 -116.3(8) . . . . ?
C18 C19 C25 C26 65.2(9) . . . . ?
C20 C21 C28 C30 -91.3(6) . . . . ?
C16 C21 C28 C30 85.7(7) . . . . ?
C20 C21 C28 C29 33.3(8) . . . . ?
C16 C21 C28 C29 -149.8(6) . . . . ?
O7 P3 C31 C36 174.1(4) . . . . ?
O9 P3 C31 C36 -62.2(4) . . . . ?
O8 P3 C31 C36 58.9(4) 3_776 . . . ?
Cd2 P3 C31 C36 117.6(4) 3_776 . . . ?
O7 P3 C31 C32 -0.6(5) . . . . ?
O9 P3 C31 C32 123.1(5) . . . . ?
O8 P3 C31 C32 -115.7(5) 3_776 . . . ?
Cd2 P3 C31 C32 -57.0(5) 3_776 . . . ?
C36 C31 C32 C33 -1.8(8) . . . . ?
P3 C31 C32 C33 172.8(5) . . . . ?
C36 C31 C32 C37 176.6(7) . . . . ?
P3 C31 C32 C37 -8.9(9) . . . . ?
C31 C32 C33 C34 -1.2(10) . . . . ?
C37 C32 C33 C34 -179.7(8) . . . . ?
C32 C33 C34 C35 2.6(10) . . . . ?
C32 C33 C34 C40 -179.2(7) . . . . ?
C33 C34 C35 C36 -1.0(10) . . . . ?
C40 C34 C35 C36 -179.1(6) . . . . ?
C34 C35 C36 C31 -1.9(9) . . . . ?
C34 C35 C36 C43 176.4(6) . . . . ?
C32 C31 C36 C35 3.3(8) . . . . ?
P3 C31 C36 C35 -171.7(4) . . . . ?
C32 C31 C36 C43 -175.0(5) . . . . ?
P3 C31 C36 C43 10.0(7) . . . . ?
C33 C32 C37 C38A 83.7(12) . . . . ?
C31 C32 C37 C38A -94.6(11) . . . . ?
C33 C32 C37 C39B -53.9(13) . . . . ?
C31 C32 C37 C39B 127.7(11) . . . . ?
C33 C32 C37 C39A -45.6(12) . . . . ?
C31 C32 C37 C39A 136.1(10) . . . . ?
C33 C32 C37 C38B 63.4(9) . . . . ?
C31 C32 C37 C38B -114.9(7) . . . . ?
C33 C34 C40 C41A 113.3(9) . . . . ?
C35 C34 C40 C41A -68.6(9) . . . . ?
C33 C34 C40 C41B 48.6(18) . . . . ?
C35 C34 C40 C41B -133.3(16) . . . . ?
C33 C34 C40 C42 -118.0(8) . . . . ?
C35 C34 C40 C42 60.1(10) . . . . ?
C35 C36 C43 C44 -66.1(6) . . . . ?
C31 C36 C43 C44 112.2(5) . . . . ?
C35 C36 C43 C45 58.1(6) . . . . ?
C31 C36 C43 C45 -123.6(5) . . . . ?
N2 N1 C47 C48 0.4(7) . . . . ?
Cd2 N1 C47 C48 173.9(5) . . . . ?
N2 N1 C47 C46 179.7(6) . . . . ?
Cd2 N1 C47 C46 -6.9(10) . . . . ?
N1 C47 C48 C49 -0.5(8) . . . . ?
C46 C47 C48 C49 -179.7(7) . . . . ?
N1 N2 C49 C48 -0.1(8) . . . . ?
N1 N2 C49 C50 -179.4(7) . . . . ?
C47 C48 C49 N2 0.3(8) . . . . ?
C47 C48 C49 C50 179.5(9) . . . . ?
Cd1 O10 C51 N3 147.9(5) . . . . ?
C52 N3 C51 O10 -4.6(10) . . . . ?
C53 N3 C51 O10 -177.2(7) . . . . ?
O2S C1S N1S C3S 178.8(6) . . . . ?
O2S C1S N1S C2S -2.5(10) . . . . ?
