#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:35:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180344 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/13/7201301.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_7201301
loop_
_publ_author_name
'Jokiniemi, Jonna'
'Vepsäläinen, Jouko'
'Nätkinniemi, Harri'
'Peräniemi, Sirpa'
'Ahlgrén, Markku'
_publ_section_title
;
 Synthesis of phenyl substituted bisphosphonates and crystal structures
 and characterization of Cd complexes of
 (dichloromethylene)bisphosphonic acid phenyl and alkyl ester
 derivatives
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2431
_journal_paper_doi               10.1039/b907874f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C15 H24 Cd3 Cl4 O18 P4, 2H2O'
_chemical_formula_sum            'C15 H28 Cd3 Cl4 O20 P4'
_chemical_formula_weight         1131.25
_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                100.308(1)
_cell_angle_beta                 95.579(1)
_cell_angle_gamma                96.954(1)
_cell_formula_units_Z            2
_cell_length_a                   6.6807(1)
_cell_length_b                   13.2318(2)
_cell_length_c                   19.3270(3)
_cell_measurement_reflns_used    28696
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.91
_cell_volume                     1656.11(4)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-200)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.0 (Crystal Impact GbR, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28696
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  0.8850
_exptl_absorpt_correction_T_min  0.4744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker AXS, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0197
_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)+(0.0137P)²+3.6165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                5912
_reflns_number_total             6455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907874f.txt
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201301
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
Cd1 Cd 0.5000 0.0000 0.0000 0.00975(6) Uani 1 2 d S . .
Cd2 Cd 0.02345(2) -0.125026(15) 0.179877(9) 0.00838(5) Uani 1 1 d . . .
Cd3 Cd 0.44205(3) 0.029624(15) 0.293786(9) 0.00941(5) Uani 1 1 d . . .
Cd4 Cd 0.0000 0.0000 0.5000 0.00870(6) Uani 1 2 d S . .
Cl1 Cl 0.57451(9) -0.29325(5) 0.01957(3) 0.01303(13) Uani 1 1 d . . .
Cl2 Cl 0.28187(9) -0.34526(5) 0.11445(3) 0.01399(13) Uani 1 1 d . . .
Cl3 Cl -0.11357(9) 0.25118(5) 0.40937(3) 0.01544(14) Uani 1 1 d . . .
Cl4 Cl 0.16287(9) 0.24178(5) 0.30200(3) 0.01482(13) Uani 1 1 d . . .
P1 P 0.18247(9) -0.20936(5) 0.01433(3) 0.00909(13) Uani 1 1 d . . .
P2 P 0.51930(9) -0.13437(5) 0.14244(3) 0.00736(13) Uani 1 1 d . . .
P3 P 0.28673(9) 0.18424(5) 0.43902(3) 0.00907(13) Uani 1 1 d . . .
P4 P -0.05342(9) 0.04644(5) 0.32797(3) 0.00783(13) Uani 1 1 d . . .
O1 O 0.2317(3) 0.08173(16) 0.03699(10) 0.0164(4) Uani 1 1 d . . .
H1A H 0.1700 0.1113 0.0074 0.025 Uiso 1 1 d R . .
H1B H 0.1516 0.0642 0.0657 0.025 Uiso 1 1 d R . .
O2 O 0.0733(3) -0.24558(15) 0.25051(10) 0.0152(4) Uani 1 1 d . . .
H2A H 0.1940 -0.2594 0.2559 0.023 Uiso 1 1 d R . .
H2B H 0.0306 -0.2298 0.2904 0.023 Uiso 1 1 d R . .
O3 O -0.0154(3) 0.03594(15) 0.14263(9) 0.0143(4) Uani 1 1 d . . .
H3A H 0.0121 0.0826 0.1800 0.022 Uiso 1 1 d R . .
H3B H -0.1421 0.0356 0.1328 0.022 Uiso 1 1 d R . .
O4 O 0.4984(3) -0.09368(15) 0.36367(9) 0.0131(4) Uani 1 1 d . . .
H4A H 0.5005 -0.1582 0.3497 0.020 Uiso 1 1 d R . .
H4B H 0.6040 -0.0699 0.3930 0.020 Uiso 1 1 d R . .
O5 O 0.4187(3) 0.11700(15) 0.19795(9) 0.0143(4) Uani 1 1 d . . .
H5 H 0.4091 0.0797 0.1568 0.021 Uiso 1 1 d R . .
O6 O 0.2716(3) -0.09219(15) 0.47759(9) 0.0146(4) Uani 1 1 d . . .
H6A H 0.3510 -0.0807 0.4469 0.022 Uiso 1 1 d R . .
H6B H 0.3507 -0.0940 0.5145 0.022 Uiso 1 1 d R . .
O7 O 0.5219(3) -0.27363(17) 0.27871(10) 0.0218(4) Uani 1 1 d . . .
H7A H 0.5174 -0.3392 0.2710 0.033 Uiso 1 1 d R . .
H7B H 0.5852 -0.2509 0.2473 0.033 Uiso 1 1 d R . .
O8 O -0.1090(7) -0.2775(4) 0.3705(2) 0.0199(10) Uani 0.55 1 d P . .
H8A H -0.1303 -0.2457 0.4108 0.030 Uiso 0.55 1 d PR . .
H8B H -0.2198 -0.2735 0.3458 0.030 Uiso 0.55 1 d PR . .
O8' O -0.0064(9) -0.2592(5) 0.3829(3) 0.0230(13) Uani 0.45 1 d P . .
H8A' H -0.1193 -0.2645 0.3996 0.035 Uiso 0.45 1 d PR . .
H8B' H 0.0791 -0.2177 0.4136 0.035 Uiso 0.45 1 d PR . .
O31 O 0.2061(3) 0.15403(14) 0.50323(9) 0.0107(4) Uani 1 1 d . . .
O11 O 0.2762(3) -0.14884(15) -0.03532(9) 0.0119(4) Uani 1 1 d . . .
O12 O 0.0431(3) -0.16026(15) 0.06197(9) 0.0125(4) Uani 1 1 d . . .
O13 O 0.0544(3) -0.31587(15) -0.02657(9) 0.0133(4) Uani 1 1 d . . .
O21 O 0.5782(3) -0.04501(14) 0.10552(9) 0.0100(4) Uani 1 1 d . . .
O22 O 0.3661(2) -0.10817(14) 0.19414(9) 0.0095(4) Uani 1 1 d . . .
O23 O 0.6973(2) -0.17540(14) 0.17745(9) 0.0102(4) Uani 1 1 d . . .
O32 O 0.4351(3) 0.12157(15) 0.40496(9) 0.0135(4) Uani 1 1 d . . .
O33 O 0.3811(3) 0.30318(15) 0.45488(10) 0.0180(4) Uani 1 1 d . . .
O41 O -0.1059(3) -0.00719(15) 0.38818(9) 0.0111(4) Uani 1 1 d . . .
O42 O 0.1038(2) -0.00162(14) 0.28564(9) 0.0105(4) Uani 1 1 d . . .
O43 O -0.2362(2) 0.05995(15) 0.28025(9) 0.0114(4) Uani 1 1 d . . .
C1 C 0.3884(4) -0.2447(2) 0.07226(13) 0.0097(5) Uani 1 1 d . . .
C2 C 0.0714(4) 0.1802(2) 0.37035(13) 0.0098(5) Uani 1 1 d . . .
C5 C 0.5404(5) 0.2140(3) 0.19677(18) 0.0312(8) Uani 1 1 d . . .
H5A H 0.4966 0.2697 0.2300 0.047 Uiso 1 1 calc R . .
H5B H 0.5239 0.2290 0.1488 0.047 Uiso 1 1 calc R . .
H5C H 0.6836 0.2095 0.2106 0.047 Uiso 1 1 calc R . .
C11 C 0.0980(4) -0.3790(2) -0.08826(14) 0.0138(6) Uani 1 1 d . . .
C12 C 0.0479(5) -0.3530(2) -0.15296(15) 0.0219(6) Uani 1 1 d . . .
H12 H -0.0071 -0.2907 -0.1559 0.026 Uiso 1 1 calc R . .
C13 C 0.0795(5) -0.4201(3) -0.21408(16) 0.0270(7) Uani 1 1 d . . .
H13 H 0.0464 -0.4035 -0.2593 0.032 Uiso 1 1 calc R . .
C14 C 0.1589(5) -0.5104(2) -0.20912(16) 0.0254(7) Uani 1 1 d . . .
H14 H 0.1822 -0.5552 -0.2509 0.030 Uiso 1 1 calc R . .
C15 C 0.2047(4) -0.5360(2) -0.14356(15) 0.0207(6) Uani 1 1 d . . .
H15 H 0.2581 -0.5986 -0.1404 0.025 Uiso 1 1 calc R . .
C16 C 0.1727(4) -0.4700(2) -0.08238(15) 0.0181(6) Uani 1 1 d . . .
H16 H 0.2019 -0.4874 -0.0372 0.022 Uiso 1 1 calc R . .
C21 C 0.4243(4) 0.3674(2) 0.52213(14) 0.0165(6) Uani 1 1 d . . .
C22 C 0.6003(5) 0.3632(3) 0.56380(16) 0.0263(7) Uani 1 1 d . . .
H22 H 0.6876 0.3145 0.5481 0.032 Uiso 1 1 calc R . .
C23 C 0.6503(6) 0.4294(3) 0.62838(17) 0.0394(9) Uani 1 1 d . . .
H23 H 0.7716 0.4260 0.6574 0.047 Uiso 1 1 calc R . .
C24 C 0.5261(7) 0.5001(3) 0.65086(19) 0.0448(11) Uani 1 1 d . . .
H24 H 0.5614 0.5459 0.6953 0.054 Uiso 1 1 calc R . .
C25 C 0.3499(8) 0.5048(3) 0.6091(2) 0.0519(12) Uani 1 1 d . . .
H25 H 0.2639 0.5542 0.6249 0.062 Uiso 1 1 calc R . .
C26 C 0.2957(6) 0.4371(3) 0.5430(2) 0.0336(8) Uani 1 1 d . . .
H26 H 0.1741 0.4397 0.5139 0.040 Uiso 1 1 calc 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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Cd1 O21 180.00(12) . 2_655 ?
O21 Cd1 O11 89.93(6) . 2_655 ?
O21 Cd1 O11 90.07(6) 2_655 2_655 ?
O21 Cd1 O11 90.07(6) . . ?
O21 Cd1 O11 89.93(6) 2_655 . ?
O11 Cd1 O11 180.00(12) 2_655 . ?
O21 Cd1 O1 93.51(6) . . ?
O21 Cd1 O1 86.49(6) 2_655 . ?
O11 Cd1 O1 92.18(7) 2_655 . ?
O11 Cd1 O1 87.82(7) . . ?
O21 Cd1 O1 86.49(6) . 2_655 ?
O21 Cd1 O1 93.51(6) 2_655 2_655 ?
O11 Cd1 O1 87.82(7) 2_655 2_655 ?
O11 Cd1 O1 92.18(7) . 2_655 ?
O1 Cd1 O1 180.00(14) . 2_655 ?
O23 Cd2 O22 165.85(7) 1_455 . ?
O23 Cd2 O12 98.56(6) 1_455 . ?
O22 Cd2 O12 86.50(6) . . ?
O23 Cd2 O2 86.39(6) 1_455 . ?
O22 Cd2 O2 79.75(6) . . ?
O12 Cd2 O2 121.86(7) . . ?
O23 Cd2 O42 103.32(6) 1_455 . ?
O22 Cd2 O42 78.49(6) . . ?
O12 Cd2 O42 146.21(7) . . ?
O2 Cd2 O42 85.25(7) . . ?
O23 Cd2 O3 95.47(6) 1_455 . ?
O22 Cd2 O3 98.59(6) . . ?
O12 Cd2 O3 75.89(7) . . ?
O2 Cd2 O3 161.77(7) . . ?
O42 Cd2 O3 76.67(6) . . ?
O43 Cd3 O42 169.14(6) 1_655 . ?
O43 Cd3 O32 101.99(6) 1_655 . ?
O42 Cd3 O32 87.08(6) . . ?
O43 Cd3 O4 92.67(6) 1_655 . ?
O42 Cd3 O4 95.06(6) . . ?
O32 Cd3 O4 78.14(7) . . ?
O43 Cd3 O5 80.05(6) 1_655 . ?
O42 Cd3 O5 90.43(6) . . ?
O32 Cd3 O5 118.40(7) . . ?
O4 Cd3 O5 162.89(7) . . ?
O43 Cd3 O22 94.16(6) 1_655 . ?
O42 Cd3 O22 78.51(6) . . ?
O32 Cd3 O22 159.16(6) . . ?
O4 Cd3 O22 88.13(6) . . ?
O5 Cd3 O22 77.08(6) . . ?
O41 Cd4 O41 180.0 2_556 . ?
O41 Cd4 O31 90.33(6) 2_556 2_556 ?
O41 Cd4 O31 89.67(6) . 2_556 ?
O41 Cd4 O31 89.67(6) 2_556 . ?
O41 Cd4 O31 90.33(6) . . ?
O31 Cd4 O31 180.00(5) 2_556 . ?
O41 Cd4 O6 85.04(6) 2_556 . ?
O41 Cd4 O6 94.96(6) . . ?
O31 Cd4 O6 89.56(6) 2_556 . ?
O31 Cd4 O6 90.44(6) . . ?
O41 Cd4 O6 94.96(6) 2_556 2_556 ?
O41 Cd4 O6 85.04(6) . 2_556 ?
O31 Cd4 O6 90.44(6) 2_556 2_556 ?
O31 Cd4 O6 89.56(6) . 2_556 ?
O6 Cd4 O6 180.0 . 2_556 ?
O11 P1 O12 118.63(11) . . ?
O11 P1 O13 111.73(10) . . ?
O12 P1 O13 104.86(10) . . ?
O11 P1 C1 108.32(11) . . ?
O12 P1 C1 106.63(11) . . ?
O13 P1 C1 105.88(11) . . ?
O23 P2 O21 114.57(10) . . ?
O23 P2 O22 111.29(10) . . ?
O21 P2 O22 111.58(10) . . ?
O23 P2 C1 105.43(11) . . ?
O21 P2 C1 106.71(11) . . ?
O22 P2 C1 106.64(10) . . ?
O32 P3 O31 117.74(11) . . ?
O32 P3 O33 108.85(11) . . ?
O31 P3 O33 110.76(10) . . ?
O32 P3 C2 107.12(11) . . ?
O31 P3 C2 109.01(11) . . ?
O33 P3 C2 102.17(11) . . ?
O43 P4 O41 113.71(10) . . ?
O43 P4 O42 111.50(10) . . ?
O41 P4 O42 113.60(11) . . ?
O43 P4 C2 106.01(11) . . ?
O41 P4 C2 105.98(11) . . ?
O42 P4 C2 105.20(11) . . ?
Cd1 O1 H1A 116.7 . . ?
Cd1 O1 H1B 127.0 . . ?
H1A O1 H1B 109.7 . . ?
Cd2 O2 H2A 115.0 . . ?
Cd2 O2 H2B 112.3 . . ?
H2A O2 H2B 110.4 . . ?
Cd2 O3 H3A 105.8 . . ?
Cd2 O3 H3B 106.3 . . ?
H3A O3 H3B 101.8 . . ?
Cd3 O4 H4A 127.6 . . ?
Cd3 O4 H4B 108.1 . . ?
H4A O4 H4B 107.7 . . ?
C5 O5 Cd3 123.82(17) . . ?
C5 O5 H5 107.4 . . ?
Cd3 O5 H5 116.4 . . ?
Cd4 O6 H6A 123.0 . . ?
Cd4 O6 H6B 114.1 . . ?
H6A O6 H6B 104.6 . . ?
H7A O7 H7B 107.7 . . ?
H8A O8 H8B 100.0 . . ?
H8B O8 H8A' 107.4 . . ?
H8A O8' H8B' 94.2 . . ?
H8A' O8' H8B' 107.7 . . ?
P3 O31 Cd4 123.19(10) . . ?
P1 O11 Cd1 124.06(10) . . ?
P1 O12 Cd2 136.70(10) . . ?
C11 O13 P1 126.85(16) . . ?
P2 O21 Cd1 138.10(10) . . ?
P2 O22 Cd2 132.13(10) . . ?
P2 O22 Cd3 122.42(9) . . ?
Cd2 O22 Cd3 100.45(6) . . ?
P2 O23 Cd2 128.80(10) . 1_655 ?
P3 O32 Cd3 134.03(10) . . ?
C21 O33 P3 125.65(17) . . ?
P4 O41 Cd4 139.25(11) . . ?
P4 O42 Cd3 133.62(10) . . ?
P4 O42 Cd2 124.15(9) . . ?
Cd3 O42 Cd2 101.91(7) . . ?
P4 O43 Cd3 128.76(10) . 1_455 ?
Cl1 C1 Cl2 108.79(14) . . ?
Cl1 C1 P1 109.31(13) . . ?
Cl2 C1 P1 108.32(12) . . ?
Cl1 C1 P2 108.13(12) . . ?
Cl2 C1 P2 108.42(13) . . ?
P1 C1 P2 113.77(14) . . ?
Cl3 C2 Cl4 108.72(14) . . ?
Cl3 C2 P3 108.71(13) . . ?
Cl4 C2 P3 108.52(13) . . ?
Cl3 C2 P4 108.91(13) . . ?
Cl4 C2 P4 107.65(13) . . ?
P3 C2 P4 114.22(14) . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C11 C12 122.1(3) . . ?
C16 C11 O13 118.5(2) . . ?
C12 C11 O13 119.2(3) . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 118.9(3) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C26 C21 C22 121.5(3) . . ?
C26 C21 O33 119.2(3) . . ?
C22 C21 O33 119.2(3) . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 117.8(4) . . ?
C21 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
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 O21 2.2560(17) . ?
Cd1 O21 2.2560(17) 2_655 ?
Cd1 O11 2.2775(18) 2_655 ?
Cd1 O11 2.2775(18) . ?
Cd1 O1 2.3099(18) . ?
Cd1 O1 2.3099(18) 2_655 ?
Cd2 O23 2.1932(16) 1_455 ?
Cd2 O22 2.2580(16) . ?
Cd2 O12 2.2629(17) . ?
Cd2 O2 2.3106(18) . ?
Cd2 O42 2.3480(17) . ?
Cd2 O3 2.4017(19) . ?
Cd3 O43 2.1882(17) 1_655 ?
Cd3 O42 2.2324(16) . ?
Cd3 O32 2.2796(18) . ?
Cd3 O4 2.3381(18) . ?
Cd3 O5 2.3550(18) . ?
Cd3 O22 2.3707(17) . ?
Cd4 O41 2.1892(17) 2_556 ?
Cd4 O41 2.1892(17) . ?
Cd4 O31 2.3046(18) 2_556 ?
Cd4 O31 2.3046(18) . ?
Cd4 O6 2.3380(18) . ?
Cd4 O6 2.3380(18) 2_556 ?
Cl1 C1 1.789(2) . ?
Cl2 C1 1.793(3) . ?
Cl3 C2 1.785(3) . ?
Cl4 C2 1.790(3) . ?
P1 O11 1.4916(19) . ?
P1 O12 1.4952(18) . ?
P1 O13 1.5878(19) . ?
P1 C1 1.846(3) . ?
P2 O23 1.5160(17) . ?
P2 O21 1.5185(19) . ?
P2 O22 1.5253(17) . ?
P2 C1 1.867(3) . ?
P3 O32 1.4946(19) . ?
P3 O31 1.4986(18) . ?
P3 O33 1.587(2) . ?
P3 C2 1.849(2) . ?
P4 O43 1.5054(17) . ?
P4 O41 1.5150(18) . ?
P4 O42 1.5229(18) . ?
P4 C2 1.868(3) . ?
O1 H1A 0.8502 . ?
O1 H1B 0.8503 . ?
O2 H2A 0.8488 . ?
O2 H2B 0.8484 . ?
O3 H3A 0.8508 . ?
O3 H3B 0.8488 . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8500 . ?
O5 C5 1.439(4) . ?
O5 H5 0.8499 . ?
O6 H6A 0.8542 . ?
O6 H6B 0.8516 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8499 . ?
O8 H8A 0.8497 . ?
O8 H8B 0.8533 . ?
O8 H8A' 0.5722 . ?
O8' H8A 1.0468 . ?
O8' H8A' 0.8495 . ?
O8' H8B' 0.8501 . ?
O13 C11 1.405(3) . ?
O23 Cd2 2.1932(16) 1_655 ?
O33 C21 1.402(3) . ?
O43 Cd3 2.1882(16) 1_455 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 C16 1.376(4) . ?
C11 C12 1.377(4) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.370(4) . ?
C21 C22 1.372(4) . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O21 0.85 2.25 2.911(3) 134.7 .
O1 H1A O12 0.85 2.10 2.932(3) 166.2 2
O1 H1B O3 0.85 2.00 2.849(3) 173.0 .
O2 H2A O7 0.85 2.23 3.072(3) 172.2 .
O2 H2B O8 0.85 2.04 2.796(5) 148.4 .
O2 H2B O8' 0.85 1.93 2.696(6) 149.9 .
O3 H3B O21 0.85 2.01 2.771(2) 149.1 1_455
O4 H4A O7 0.85 1.89 2.670(3) 151.6 .
O4 H4B O41 0.85 2.03 2.712(2) 136.4 1_655
O6 H6A O4 0.85 1.96 2.790(2) 163.9 .
O6 H6B O32 0.85 2.12 2.963(2) 169.7 2_656
O7 H7B O23 0.85 1.97 2.807(3) 168.3 .
O8 H8A' O31 0.57 2.33 2.861(5) 155.4 2_556
O8 H8B O7 0.85 2.06 2.906(5) 174.5 1_455
O8' H8B' O6 0.85 2.09 2.929(6) 168.0 .
