#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215490.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_7215490
loop_
_publ_author_name
'Dai, Lu-Lu'
'Zhu, Yan-Yu'
'Jiao, Cheng-Qi'
'Sun, Zhen-Gang'
'Shi, Shao-Ping'
'Zhou, Wei'
'Li, Wen-Zhu'
'Sun, Tong'
'Luo, Hui'
'Ma, Ming-Xue'
_publ_section_title
;
 Syntheses, structures, luminescence and molecular recognition properties
 of four new cadmium carboxyphosphonates with 2D layered and 3D
 supramolecular structures
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5050
_journal_paper_doi               10.1039/c4ce00040d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C50 H44 Cd3 N6 O16 P2'
_chemical_formula_weight         1384.05
_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                103.264(2)
_cell_angle_beta                 92.471(2)
_cell_angle_gamma                110.8650(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9812(14)
_cell_length_b                   14.7218(14)
_cell_length_c                   15.0185(14)
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.81
_cell_volume                     2784.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Smart Apex II CCD'
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15704
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11326
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0512
_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)+(0.0993P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                7761
_reflns_number_total             11326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00040d2.cif
_cod_data_source_block           szg202
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215488--7215491.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7215490
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
Cd1 Cd 0.82097(4) 0.49863(4) 0.05465(3) 0.03721(15) Uani 1 1 d .
Cd2 Cd 0.58029(4) 0.24942(4) 0.30947(3) 0.03978(15) Uani 1 1 d .
Cd3 Cd 1.04223(4) 0.67965(4) -0.03661(3) 0.03823(15) Uani 1 1 d .
P1 P 0.91314(13) 0.42934(13) -0.11855(11) 0.0336(4) Uani 1 1 d .
P2 P 0.75099(14) 0.30018(13) 0.14365(11) 0.0363(4) Uani 1 1 d .
O1 O 0.9086(4) 0.5341(3) -0.0840(3) 0.0437(11) Uani 1 1 d .
O2 O 0.8585(4) 0.3666(3) -0.0535(3) 0.0428(11) Uani 1 1 d .
O3 O 1.0196(4) 0.4295(4) -0.1288(3) 0.0510(13) Uani 1 1 d .
O4 O 0.7275(4) 0.3857(3) 0.1191(3) 0.0460(12) Uani 1 1 d .
O5 O 0.7157(4) 0.2801(4) 0.2340(3) 0.0487(12) Uani 1 1 d .
O7 O 0.5386(4) -0.1659(4) -0.1596(3) 0.0506(13) Uani 1 1 d .
O8 O 0.4926(4) -0.0789(4) -0.2439(3) 0.0514(13) Uani 1 1 d .
O9 O 0.6956(6) 0.2917(6) -0.5643(4) 0.088(2) Uani 1 1 d .
O10 O 0.5769(7) 0.1784(7) -0.5180(5) 0.125(3) Uani 1 1 d .
O1W O 0.3719(9) 0.0206(8) 0.7139(7) 0.156(4) Uani 1 1 d .
H1WA H 0.3699 -0.0393 0.7032 0.234 Uiso 1 1 d R
H1WB H 0.4116 0.0561 0.7639 0.234 Uiso 1 1 d R
O2W O 0.8845(10) 0.4061(10) 0.3800(8) 0.184(5) Uani 1 1 d U
H2WA H 0.9155 0.3658 0.3795 0.276 Uiso 1 1 d R
H2WB H 0.9068 0.4407 0.3418 0.276 Uiso 1 1 d R
O3W O 0.0556(11) 0.3872(16) 0.4876(13) 0.287(10) Uani 1 1 d .
H3WA H 0.0079 0.3342 0.4930 0.431 Uiso 1 1 d R
H3WB H 0.0741 0.4312 0.5393 0.431 Uiso 1 1 d R
O4W O 0.8049(14) 0.1365(14) 0.3079(12) 0.282(9) Uani 1 1 d U
H4WA H 0.7785 0.0728 0.2978 0.423 Uiso 1 1 d R
H4WB H 0.8398 0.1520 0.2649 0.423 Uiso 1 1 d R
N1 N 0.6835(5) 0.5215(6) -0.0249(5) 0.0621(19) Uani 1 1 d .
N2 N 0.8062(5) 0.6503(5) 0.1339(5) 0.0592(18) Uani 1 1 d .
N3 N 0.4296(5) 0.2615(6) 0.3680(4) 0.0595(18) Uani 1 1 d .
N4 N 0.5885(6) 0.4165(5) 0.3343(4) 0.0609(19) Uani 1 1 d .
N5 N 1.0666(5) 0.8232(5) 0.0784(4) 0.0475(15) Uani 1 1 d .
N6 N 0.9163(5) 0.7424(5) -0.0710(4) 0.0473(15) Uani 1 1 d .
C1 C 0.8379(5) 0.3721(5) -0.2327(4) 0.0356(14) Uani 1 1 d .
C2 C 0.6838(5) 0.1869(5) 0.0507(4) 0.0344(14) Uani 1 1 d .
C3 C 0.7455(6) 0.2929(6) -0.2494(5) 0.0514(19) Uani 1 1 d .
H3B H 0.7189 0.2660 -0.1991 0.062 Uiso 1 1 d R
C4 C 0.6439(5) 0.1913(5) -0.0350(4) 0.0394(15) Uani 1 1 d .
H4A H 0.6482 0.2551 -0.0440 0.047 Uiso 1 1 d R
C5 C 0.6726(5) 0.0928(5) 0.0638(4) 0.0401(15) Uani 1 1 d .
H5A H 0.6970 0.0883 0.1228 0.048 Uiso 1 1 d R
C6 C 0.5981(5) 0.1044(5) -0.1061(4) 0.0405(15) Uani 1 1 d .
H6B H 0.5720 0.1087 -0.1646 0.049 Uiso 1 1 d R
C7 C 0.6260(5) 0.0055(5) -0.0086(5) 0.0415(16) Uani 1 1 d .
H7A H 0.6196 -0.0587 0.0006 0.050 Uiso 1 1 d R
C8 C 0.5887(5) 0.0103(5) -0.0940(4) 0.0384(15) Uani 1 1 d .
C9 C 0.5377(5) -0.0848(5) -0.1703(5) 0.0406(16) Uani 1 1 d .
C10 C 0.8748(7) 0.4110(7) -0.3042(5) 0.064(2) Uani 1 1 d .
H10A H 0.9387 0.4680 -0.2935 0.076 Uiso 1 1 d R
C11 C 0.6884(6) 0.2508(6) -0.3372(5) 0.056(2) Uani 1 1 d .
H11A H 0.6238 0.1945 -0.3474 0.067 Uiso 1 1 d R
C12 C 0.7247(6) 0.2883(6) -0.4090(5) 0.0504(19) Uani 1 1 d .
C13 C 0.6624(9) 0.2495(9) -0.5050(6) 0.075(3) Uani 1 1 d .
C14 C 0.8165(8) 0.3674(8) -0.3935(5) 0.072(3) Uani 1 1 d .
H14A H 0.8422 0.3933 -0.4445 0.086 Uiso 1 1 d R
C15 C 1.1403(7) 0.8637(6) 0.1517(6) 0.065(2) Uani 1 1 d .
H15A H 1.1891 0.8324 0.1569 0.078 Uiso 1 1 d R
C16 C 1.1491(8) 0.9474(8) 0.2195(7) 0.087(3) Uani 1 1 d .
H16A H 1.2005 0.9721 0.2729 0.104 Uiso 1 1 d R
C17 C 1.0831(9) 0.9952(7) 0.2118(7) 0.086(3) Uani 1 1 d .
H17A H 1.0892 1.0547 0.2581 0.103 Uiso 1 1 d R
C18 C 1.0046(7) 0.9583(6) 0.1361(6) 0.059(2) Uani 1 1 d .
C19 C 0.9996(6) 0.8707(5) 0.0694(5) 0.0464(17) Uani 1 1 d .
C20 C 0.9342(8) 1.0037(7) 0.1233(7) 0.072(3) Uani 1 1 d .
H20A H 0.9394 1.0640 0.1681 0.086 Uiso 1 1 d R
C21 C 0.8603(8) 0.9648(7) 0.0503(8) 0.075(3) Uani 1 1 d .
H21A H 0.8132 0.9977 0.0438 0.090 Uiso 1 1 d R
C22 C 0.8490(6) 0.8743(6) -0.0183(6) 0.0537(19) Uani 1 1 d .
C23 C 0.7746(8) 0.8306(8) -0.0922(7) 0.071(3) Uani 1 1 d .
H23A H 0.7248 0.8599 -0.1012 0.085 Uiso 1 1 d R
C24 C 0.7671(7) 0.7431(9) -0.1560(7) 0.082(3) Uani 1 1 d .
H24A H 0.7148 0.7120 -0.2090 0.099 Uiso 1 1 d R
C25 C 0.8426(7) 0.7005(7) -0.1415(6) 0.064(2) Uani 1 1 d .
H25A H 0.8386 0.6390 -0.1837 0.077 Uiso 1 1 d R
C26 C 0.8661(8) 0.7127(7) 0.2103(7) 0.074(3) Uani 1 1 d .
H26A H 0.9229 0.6980 0.2324 0.089 Uiso 1 1 d R
C27 C 0.8509(11) 0.8008(8) 0.2613(9) 0.102(4) Uani 1 1 d .
H27A H 0.8955 0.8436 0.3171 0.122 Uiso 1 1 d R
C28 C 0.7698(11) 0.8191(9) 0.2232(10) 0.098(4) Uani 1 1 d U
H28A H 0.7582 0.8779 0.2551 0.117 Uiso 1 1 d R
C29 C 0.7070(9) 0.7571(8) 0.1435(9) 0.081(3) Uani 1 1 d U
C30 C 0.7270(7) 0.6700(7) 0.0996(8) 0.068(3) Uani 1 1 d .
C31 C 0.5839(9) 0.6264(9) -0.0236(8) 0.086(3) Uani 1 1 d U
C32 C 0.5716(10) 0.7189(10) 0.0256(10) 0.097(3) Uani 1 1 d U
H32A H 0.5210 0.7368 -0.0037 0.116 Uiso 1 1 d R
C33 C 0.6252(10) 0.7772(9) 0.1011(10) 0.094(3) Uani 1 1 d U
H33A H 0.6077 0.8329 0.1315 0.112 Uiso 1 1 d R
C34 C 0.5271(9) 0.5583(11) -0.1046(9) 0.098(4) Uani 1 1 d U
H34A H 0.4707 0.5699 -0.1320 0.118 Uiso 1 1 d R
C35 C 0.5468(9) 0.4744(11) -0.1473(8) 0.098(4) Uani 1 1 d U
H35A H 0.5069 0.4289 -0.2043 0.118 Uiso 1 1 d R
C36 C 0.6274(7) 0.4593(10) -0.1035(6) 0.081(3) Uani 1 1 d .
H36A H 0.6425 0.4011 -0.1307 0.097 Uiso 1 1 d R
C37 C 0.6648(7) 0.6057(8) 0.0165(7) 0.062(2) Uani 1 1 d .
C38 C 0.9212(5) 0.8285(5) -0.0089(5) 0.0437(16) Uani 1 1 d .
C39 C 0.6694(9) 0.4922(7) 0.3240(6) 0.076(3) Uani 1 1 d .
H39A H 0.7277 0.4781 0.3029 0.091 Uiso 1 1 d R
C40 C 0.6764(11) 0.5930(8) 0.3449(7) 0.090(3) Uani 1 1 d U
H40A H 0.7367 0.6463 0.3369 0.108 Uiso 1 1 d R
C41 C 0.5963(12) 0.6121(9) 0.3733(7) 0.096(3) Uani 1 1 d U
H41A H 0.5995 0.6802 0.3898 0.115 Uiso 1 1 d R
C42 C 0.5009(11) 0.5334(10) 0.3812(5) 0.093(4) Uani 1 1 d .
C43 C 0.5051(8) 0.4342(8) 0.3641(5) 0.066(3) Uani 1 1 d .
C44 C 0.4194(7) 0.3508(8) 0.3794(5) 0.068(3) Uani 1 1 d .
C45 C 0.3297(9) 0.3686(10) 0.4063(6) 0.089(4) Uani 1 1 d .
C46 C 0.3294(11) 0.4670(12) 0.4199(8) 0.102(4) Uani 1 1 d U
H46A H 0.2686 0.4786 0.4374 0.122 Uiso 1 1 d R
C47 C 0.4027(12) 0.5405(11) 0.4085(8) 0.105(4) Uani 1 1 d U
H47A H 0.4002 0.6064 0.4191 0.126 Uiso 1 1 d R
C48 C 0.2522(10) 0.2845(12) 0.4215(8) 0.104(4) Uani 1 1 d U
H48A H 0.1893 0.2900 0.4405 0.125 Uiso 1 1 d R
C49 C 0.2605(9) 0.1959(11) 0.4111(8) 0.104(4) Uani 1 1 d U
H49A H 0.2058 0.1386 0.4205 0.124 Uiso 1 1 d R
C50 C 0.3536(8) 0.1870(10) 0.3843(7) 0.098(4) Uani 1 1 d .
H50A H 0.3612 0.1235 0.3777 0.117 Uiso 1 1 d R
O6 O 0.8654(4) 0.3162(4) 0.1479(3) 0.0459(12) Uani 1 1 d .
O5W O 0.5950(16) 0.8564(16) 0.4062(14) 0.299(10) Uani 1 1 d U
H5WA H 0.5776 0.8319 0.4517 0.448 Uiso 1 1 d R
H5WB H 0.6415 0.9152 0.4255 0.448 Uiso 1 1 d R
O6W O 1.236(3) 0.957(3) 0.468(2) 0.52(2) Uani 1 1 d U
H6WA H 1.2055 0.9725 0.5138 0.781 Uiso 1 1 d R
H6WB H 1.2831 0.9388 0.4860 0.781 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Cd1 O3 109.76(19) . 2_765
O4 Cd1 N2 105.2(2) . .
O3 Cd1 N2 83.8(2) 2_765 .
O4 Cd1 N1 97.8(2) . .
O3 Cd1 N1 146.4(2) 2_765 .
N2 Cd1 N1 70.4(3) . .
O4 Cd1 O2 89.16(16) . .
O3 Cd1 O2 93.44(16) 2_765 .
N2 Cd1 O2 165.5(2) . .
N1 Cd1 O2 106.2(2) . .
O4 Cd1 O1 147.00(16) . .
O3 Cd1 O1 83.80(17) 2_765 .
N2 Cd1 O1 106.2(2) . .
N1 Cd1 O1 83.20(19) . .
O2 Cd1 O1 59.37(15) . .
O5 Cd2 O9 85.4(2) . 1_556
O5 Cd2 O8 96.92(19) . 2_655
O9 Cd2 O8 113.1(2) 1_556 2_655
O5 Cd2 N4 92.2(2) . .
O9 Cd2 N4 91.9(3) 1_556 .
O8 Cd2 N4 154.0(2) 2_655 .
O5 Cd2 N3 159.7(2) . .
O9 Cd2 N3 104.7(2) 1_556 .
O8 Cd2 N3 95.2(2) 2_655 .
N4 Cd2 N3 70.3(3) . .
O5 Cd2 O7 90.41(17) . 2_655
O9 Cd2 O7 166.6(2) 1_556 2_655
O8 Cd2 O7 54.78(17) 2_655 2_655
N4 Cd2 O7 101.0(2) . 2_655
N3 Cd2 O7 83.35(19) . 2_655
O5 Cd2 C9 92.59(19) . 2_655
O9 Cd2 C9 140.3(3) 1_556 2_655
O8 Cd2 C9 27.84(19) 2_655 2_655
N4 Cd2 C9 127.8(2) . 2_655
N3 Cd2 C9 90.5(2) . 2_655
O7 Cd2 C9 27.01(18) 2_655 2_655
O6 Cd3 O1 104.97(18) 2_765 .
O6 Cd3 O2 95.67(18) 2_765 2_765
O1 Cd3 O2 98.94(17) . 2_765
O6 Cd3 N5 121.3(2) 2_765 .
O1 Cd3 N5 131.4(2) . .
O2 Cd3 N5 91.13(19) 2_765 .
O6 Cd3 N6 107.0(2) 2_765 .
O1 Cd3 N6 81.75(19) . .
O2 Cd3 N6 156.45(19) 2_765 .
N5 Cd3 N6 71.8(2) . .
O3 P1 O1 114.8(3) . .
O3 P1 O2 112.9(3) . .
O1 P1 O2 106.9(3) . .
O3 P1 C1 106.6(3) . .
O1 P1 C1 107.5(3) . .
O2 P1 C1 107.8(3) . .
O5 P2 O4 113.7(3) . .
O5 P2 O6 108.1(3) . .
O4 P2 O6 113.1(3) . .
O5 P2 C2 108.6(3) . .
O4 P2 C2 107.2(3) . .
O6 P2 C2 105.8(3) . .
P1 O1 Cd3 126.6(3) . .
P1 O1 Cd1 95.5(2) . .
Cd3 O1 Cd1 107.80(17) . .
P1 O2 Cd3 117.0(3) . 2_765
P1 O2 Cd1 98.1(2) . .
Cd3 O2 Cd1 104.09(16) 2_765 .
P1 O3 Cd1 140.6(3) . 2_765
P2 O4 Cd1 128.4(3) . .
P2 O5 Cd2 142.9(3) . .
C9 O7 Cd2 86.8(4) . 2_655
C9 O8 Cd2 95.6(4) . 2_655
C13 O9 Cd2 114.4(7) . 1_554
H1WA O1W H1WB 109.5 . .
H2WA O2W H2WB 109.5 . .
H3WA O3W H3WB 109.5 . .
H4WA O4W H4WB 109.5 . .
C36 N1 C37 120.7(8) . .
C36 N1 Cd1 124.2(7) . .
C37 N1 Cd1 115.1(6) . .
C26 N2 C30 119.2(8) . .
C26 N2 Cd1 124.7(6) . .
C30 N2 Cd1 116.1(6) . .
C50 N3 C44 118.1(9) . .
C50 N3 Cd2 125.0(7) . .
C44 N3 Cd2 116.7(6) . .
C39 N4 C43 119.3(8) . .
C39 N4 Cd2 124.2(6) . .
C43 N4 Cd2 116.5(7) . .
C15 N5 C19 118.0(6) . .
C15 N5 Cd3 125.7(5) . .
C19 N5 Cd3 116.4(5) . .
C25 N6 C38 119.2(7) . .
C25 N6 Cd3 125.6(5) . .
C38 N6 Cd3 115.2(4) . .
C3 C1 C10 118.7(6) . .
C3 C1 P1 122.6(5) . .
C10 C1 P1 118.7(5) . .
C5 C2 C4 118.7(6) . .
C5 C2 P2 119.5(5) . .
C4 C2 P2 121.8(5) . .
C1 C3 C11 121.7(7) . .
C1 C3 H3B 118.9 . .
C11 C3 H3B 119.3 . .
C6 C4 C2 120.4(6) . .
C6 C4 H4A 120.0 . .
C2 C4 H4A 119.6 . .
C2 C5 C7 120.3(6) . .
C2 C5 H5A 119.7 . .
C7 C5 H5A 120.0 . .
C4 C6 C8 121.1(6) . .
C4 C6 H6B 119.5 . .
C8 C6 H6B 119.4 . .
C8 C7 C5 120.9(6) . .
C8 C7 H7A 119.3 . .
C5 C7 H7A 119.8 . .
C7 C8 C6 118.6(6) . .
C7 C8 C9 119.8(6) . .
C6 C8 C9 121.6(6) . .
O7 C9 O8 122.5(6) . .
O7 C9 C8 119.6(6) . .
O8 C9 C8 117.9(6) . .
O7 C9 Cd2 66.2(3) . 2_655
O8 C9 Cd2 56.6(3) . 2_655
C8 C9 Cd2 171.3(5) . 2_655
C1 C10 C14 119.3(8) . .
C1 C10 H10A 120.1 . .
C14 C10 H10A 120.7 . .
C12 C11 C3 120.0(7) . .
C12 C11 H11A 119.8 . .
C3 C11 H11A 120.1 . .
C11 C12 C14 119.0(7) . .
C11 C12 C13 122.2(8) . .
C14 C12 C13 118.7(8) . .
O9 C13 O10 122.8(9) . .
O9 C13 C12 118.9(10) . .
O10 C13 C12 118.2(10) . .
C12 C14 C10 121.2(8) . .
C12 C14 H14A 118.8 . .
C10 C14 H14A 119.9 . .
N5 C15 C16 123.2(9) . .
N5 C15 H15A 118.2 . .
C16 C15 H15A 118.6 . .
C17 C16 C15 119.5(9) . .
C17 C16 H16A 119.6 . .
C15 C16 H16A 120.9 . .
C16 C17 C18 120.8(8) . .
C16 C17 H17A 120.5 . .
C18 C17 H17A 118.8 . .
C17 C18 C20 123.9(8) . .
C17 C18 C19 116.4(8) . .
C20 C18 C19 119.6(8) . .
N5 C19 C18 122.1(7) . .
N5 C19 C38 118.5(6) . .
C18 C19 C38 119.4(7) . .
C21 C20 C18 121.4(8) . .
C21 C20 H20A 119.6 . .
C18 C20 H20A 119.0 . .
C20 C21 C22 121.7(8) . .
C20 C21 H21A 119.3 . .
C22 C21 H21A 119.1 . .
C23 C22 C38 117.6(8) . .
C23 C22 C21 124.2(8) . .
C38 C22 C21 118.2(8) . .
C22 C23 C24 121.7(8) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 118.4 . .
C23 C24 C25 117.5(8) . .
C23 C24 H24A 122.1 . .
C25 C24 H24A 120.4 . .
N6 C25 C24 121.8(9) . .
N6 C25 H25A 118.6 . .
C24 C25 H25A 119.5 . .
N2 C26 C27 123.7(11) . .
N2 C26 H26A 117.6 . .
C27 C26 H26A 118.7 . .
C28 C27 C26 115.3(12) . .
C28 C27 H27A 123.5 . .
C26 C27 H27A 121.2 . .
C29 C28 C27 122.7(10) . .
C29 C28 H28A 119.9 . .
C27 C28 H28A 117.4 . .
C28 C29 C30 117.5(10) . .
C28 C29 C33 123.4(11) . .
C30 C29 C33 119.1(12) . .
N2 C30 C37 119.6(8) . .
N2 C30 C29 121.5(11) . .
C37 C30 C29 118.9(9) . .
C34 C31 C37 116.6(11) . .
C34 C31 C32 127.7(11) . .
C37 C31 C32 115.7(12) . .
C33 C32 C31 124.5(11) . .
C33 C32 H32A 119.1 . .
C31 C32 H32A 116.4 . .
C32 C33 C29 120.7(11) . .
C32 C33 H33A 118.9 . .
C29 C33 H33A 120.3 . .
C31 C34 C35 123.4(11) . .
C31 C34 H34A 117.9 . .
C35 C34 H34A 118.7 . .
C34 C35 C36 116.5(12) . .
C34 C35 H35A 121.6 . .
C36 C35 H35A 121.9 . .
N1 C36 C35 122.6(12) . .
N1 C36 H36A 118.5 . .
C35 C36 H36A 118.9 . .
N1 C37 C30 118.7(7) . .
N1 C37 C31 120.2(10) . .
C30 C37 C31 121.1(9) . .
N6 C38 C22 122.1(7) . .
N6 C38 C19 118.3(6) . .
C22 C38 C19 119.6(7) . .
N4 C39 C40 123.9(11) . .
N4 C39 H39A 118.0 . .
C40 C39 H39A 118.1 . .
C41 C40 C39 118.0(12) . .
C41 C40 H40A 120.3 . .
C39 C40 H40A 121.6 . .
C40 C41 C42 122.5(11) . .
C40 C41 H41A 120.0 . .
C42 C41 H41A 117.5 . .
C43 C42 C41 114.4(10) . .
C43 C42 C47 115.7(13) . .
C41 C42 C47 129.8(12) . .
N4 C43 C42 121.6(11) . .
N4 C43 C44 118.3(8) . .
C42 C43 C44 120.2(9) . .
N3 C44 C45 124.0(11) . .
N3 C44 C43 117.9(8) . .
C45 C44 C43 118.0(10) . .
C48 C45 C44 113.8(12) . .
C48 C45 C46 127.0(12) . .
C44 C45 C46 119.0(12) . .
C47 C46 C45 124.3(12) . .
C47 C46 H46A 117.0 . .
C45 C46 H46A 118.7 . .
C46 C47 C42 122.7(13) . .
C46 C47 H47A 122.1 . .
C42 C47 H47A 115.1 . .
C49 C48 C45 123.3(12) . .
C49 C48 H48A 117.3 . .
C45 C48 H48A 119.4 . .
C48 C49 C50 118.0(13) . .
C48 C49 H49A 122.1 . .
C50 C49 H49A 120.0 . .
N3 C50 C49 122.7(13) . .
N3 C50 H50A 118.4 . .
C49 C50 H50A 118.8 . .
P2 O6 Cd3 128.1(3) . 2_765
H5WA O5W H5WB 109.5 . .
H6WA O6W H6WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.170(5) .
Cd1 O3 2.212(4) 2_765
Cd1 N2 2.361(6) .
Cd1 N1 2.384(6) .
Cd1 O2 2.458(5) .
Cd1 O1 2.524(5) .
Cd2 O5 2.210(5) .
Cd2 O9 2.250(6) 1_556
Cd2 O8 2.295(5) 2_655
Cd2 N4 2.361(7) .
Cd2 N3 2.366(7) .
Cd2 O7 2.509(5) 2_655
Cd2 C9 2.737(6) 2_655
Cd3 O6 2.155(5) 2_765
Cd3 O1 2.219(5) .
Cd3 O2 2.271(4) 2_765
Cd3 N5 2.308(6) .
Cd3 N6 2.349(6) .
P1 O3 1.502(5) .
P1 O1 1.534(5) .
P1 O2 1.538(5) .
P1 C1 1.818(6) .
P2 O5 1.520(5) .
P2 O4 1.526(5) .
P2 O6 1.528(5) .
P2 C2 1.821(6) .
O2 Cd3 2.271(4) 2_765
O3 Cd1 2.212(4) 2_765
O7 C9 1.245(8) .
O7 Cd2 2.509(5) 2_655
O8 C9 1.285(8) .
O8 Cd2 2.295(5) 2_655
O9 C13 1.216(13) .
O9 Cd2 2.250(6) 1_554
O10 C13 1.248(13) .
O1W H1WA 0.8501 .
O1W H1WB 0.8501 .
O2W H2WA 0.8499 .
O2W H2WB 0.8501 .
O3W H3WA 0.8500 .
O3W H3WB 0.8500 .
O4W H4WA 0.8499 .
O4W H4WB 0.8501 .
N1 C36 1.327(12) .
N1 C37 1.372(11) .
N2 C26 1.322(11) .
N2 C30 1.351(11) .
N3 C50 1.307(13) .
N3 C44 1.345(12) .
N4 C39 1.320(12) .
N4 C43 1.354(11) .
N5 C15 1.340(10) .
N5 C19 1.372(9) .
N6 C25 1.310(9) .
N6 C38 1.370(9) .
C1 C3 1.362(10) .
C1 C10 1.366(10) .
C2 C5 1.399(9) .
C2 C4 1.405(9) .
C3 C11 1.394(9) .
C3 H3B 0.9601 .
C4 C6 1.385(9) .
C4 H4A 0.9597 .
C5 C7 1.400(9) .
C5 H5A 0.9599 .
C6 C8 1.399(10) .
C6 H6B 0.9601 .
C7 C8 1.391(9) .
C7 H7A 0.9599 .
C8 C9 1.505(9) .
C9 Cd2 2.737(6) 2_655
C10 C14 1.419(11) .
C10 H10A 0.9599 .
C11 C12 1.359(11) .
C11 H11A 0.9600 .
C12 C14 1.356(12) .
C12 C13 1.525(10) .
C14 H14A 0.9598 .
C15 C16 1.369(12) .
C15 H15A 0.9600 .
C16 C17 1.361(14) .
C16 H16A 0.9601 .
C17 C18 1.405(13) .
C17 H17A 0.9598 .
C18 C20 1.402(12) .
C18 C19 1.418(10) .
C19 C38 1.428(10) .
C20 C21 1.338(14) .
C20 H20A 0.9602 .
C21 C22 1.438(12) .
C21 H21A 0.9600 .
C22 C23 1.351(12) .
C22 C38 1.417(10) .
C23 C24 1.385(14) .
C23 H23A 0.9599 .
C24 C25 1.439(12) .
C24 H24A 0.9599 .
C25 H25A 0.9599 .
C26 C27 1.438(13) .
C26 H26A 0.9600 .
C27 C28 1.385(18) .
C27 H27A 0.9600 .
C28 C29 1.369(16) .
C28 H28A 0.9601 .
C29 C30 1.428(13) .
C29 C33 1.438(15) .
C30 C37 1.409(13) .
C31 C34 1.380(16) .
C31 C37 1.417(13) .
C31 C32 1.466(16) .
C32 C33 1.267(16) .
C32 H32A 0.9601 .
C33 H33A 0.9599 .
C34 C35 1.382(17) .
C34 H34A 0.9602 .
C35 C36 1.389(14) .
C35 H35A 0.9600 .
C36 H36A 0.9600 .
C39 C40 1.411(13) .
C39 H39A 0.9599 .
C40 C41 1.314(16) .
C40 H40A 0.9600 .
C41 C42 1.453(17) .
C41 H41A 0.9600 .
C42 C43 1.447(14) .
C42 C47 1.481(17) .
C43 C44 1.450(14) .
C44 C45 1.426(13) .
C45 C48 1.398(17) .
C45 C46 1.418(17) .
C46 C47 1.249(18) .
C46 H46A 0.9600 .
C47 H47A 0.9600 .
C48 C49 1.324(18) .
C48 H48A 0.9601 .
C49 C50 1.421(15) .
C49 H49A 0.9600 .
C50 H50A 0.9602 .
O6 Cd3 2.155(5) 2_765
O5W H5WA 0.8501 .
O5W H5WB 0.8500 .
O6W H6WA 0.8500 .
O6W H6WB 0.8501 .
