#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210200.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_7210200
loop_
_publ_author_name
'Lou, Xin-Hua'
'Xu, Chen'
'Li, Hong-Mei'
'Wang, Zhi-Qiang'
'Guo, Hui'
'Xue, Dong-Xu'
_publ_section_title
;
 Metal-directed topological diversity of three fluorescent metal--organic
 frameworks based on a new tetracarboxylate strut
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4606
_journal_paper_doi               10.1039/c3ce40443a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C16 H12 Cd2 O11, O'
_chemical_formula_sum            'C16 H14 Cd2 O12'
_chemical_formula_weight         623.07
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-22
_audit_creation_method
;
Olex2 1.2
(compiled Nov 5 2012 18:22:26, GUI svn.r4372)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.613(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8567(3)
_cell_length_b                   8.9378(2)
_cell_length_c                   16.0555(4)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.9531
_cell_measurement_theta_min      2.9343
_cell_volume                     1807.18(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -63.00 -13.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -17.1323 107.0000 78.0000 50
2 omega 14.00 60.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7104 -107.0000 -78.0000 46
3 omega -48.00 73.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7104 0.0000 -180.0000 121
4 omega -10.00 15.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7104 77.0000 -150.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0235313000
_diffrn_orient_matrix_UB_12      -0.0672186000
_diffrn_orient_matrix_UB_13      -0.0183269000
_diffrn_orient_matrix_UB_21      0.0492118000
_diffrn_orient_matrix_UB_22      -0.0375513000
_diffrn_orient_matrix_UB_23      0.0127941000
_diffrn_orient_matrix_UB_31      -0.0140141000
_diffrn_orient_matrix_UB_32      -0.0191786000
_diffrn_orient_matrix_UB_33      0.0391845000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7811
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0301
_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)+(0.0238P)²+1.3864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                3156
_reflns_number_total             3680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40443a.txt
_cod_data_source_block           lxh20121016
_cod_original_cell_volume        1807.17(7)
_cod_database_code               7210200
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C20H20N4O4Cd1Cl2
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
H9 of C9, H12 of C12, H2 of C2, H11 of C11, H8 of C8, H4 of C4, {H10A,H11A,
H10B,H11B} of O12
At 1.5 times of:
{H9A,H9B} of O9
2. Restrained distances
O10-H10A
0.85 with sigma of 0.02
O10-H10B
0.85 with sigma of 0.02
O11-H11B
0.85 with sigma of 0.02
O11-H11A
0.85 with sigma of 0.02
3.a Riding coordinates:
O12(H10A,H11A,H10B,H11B)
3.b Rotating group:
O9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
C4(H4), C2(H2), C12(H12), C8(H8), C11(H11), C9(H9)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, 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
Cd2 Cd 0.90852(2) 1.71388(3) 0.506854(15) 0.01921(9) Uani 1 1 d .
Cd1 Cd 0.57973(2) 0.68661(3) 0.493402(16) 0.02096(9) Uani 1 1 d .
O4 O 0.8698(2) 1.5267(3) 0.58608(16) 0.0264(6) Uani 1 1 d .
O1 O 0.6130(2) 0.9052(3) 0.57511(15) 0.0241(6) Uani 1 1 d .
O2 O 0.74777(19) 0.8149(3) 0.52787(16) 0.0218(6) Uani 1 1 d .
C3 C 0.8583(3) 1.2685(4) 0.6117(2) 0.0157(7) Uani 1 1 d .
C4 C 0.8683(3) 1.2842(4) 0.6990(2) 0.0174(8) Uani 1 1 d .
H4 H 0.8946 1.3733 0.7250 0.021 Uiso 1 1 calc R
C14 C 0.8866(3) 1.3965(4) 0.5597(2) 0.0187(8) Uani 1 1 d .
C13 C 0.7097(3) 0.9077(4) 0.57256(19) 0.0160(7) Uani 1 1 d .
C1 C 0.7767(3) 1.0284(4) 0.6205(2) 0.0141(7) Uani 1 1 d .
C5 C 0.8398(3) 1.1692(4) 0.7481(2) 0.0156(7) Uani 1 1 d .
C2 C 0.8154(3) 1.1379(4) 0.5731(2) 0.0166(8) Uani 1 1 d .
H2 H 0.8123 1.1233 0.5154 0.020 Uiso 1 1 calc R
O3 O 0.9213(2) 1.3703(3) 0.49403(15) 0.0242(6) Uani 1 1 d .
O6 O 0.9064(2) 1.0971(3) 0.89408(15) 0.0276(6) Uani 1 1 d .
C15 C 0.8640(3) 1.1953(4) 0.8429(2) 0.0178(8) Uani 1 1 d .
O5 O 0.8438(3) 1.3228(3) 0.86737(15) 0.0364(8) Uani 1 1 d .
C12 C 0.7785(3) 0.7763(4) 0.7607(2) 0.0194(8) Uani 1 1 d .
H12 H 0.8266 0.7468 0.7277 0.023 Uiso 1 1 calc R
C6 C 0.7894(3) 1.0407(4) 0.7096(2) 0.0141(7) Uani 1 1 d .
C7 C 0.7466(3) 0.9250(4) 0.76003(19) 0.0149(7) Uani 1 1 d .
C8 C 0.6717(3) 0.9655(5) 0.8083(2) 0.0263(9) Uani 1 1 d .
H8 H 0.6491 1.0643 0.8082 0.032 Uiso 1 1 calc R
C11 C 0.7390(3) 0.6713(4) 0.8105(2) 0.0229(8) Uani 1 1 d .
H11 H 0.7627 0.5729 0.8119 0.027 Uiso 1 1 calc R
C10 C 0.6647(3) 0.7124(4) 0.8581(2) 0.0189(8) Uani 1 1 d .
C9 C 0.6312(3) 0.8605(5) 0.8560(2) 0.0275(9) Uani 1 1 d .
H9 H 0.5809 0.8891 0.8872 0.033 Uiso 1 1 calc R
C16 C 0.6199(3) 0.6006(5) 0.9119(2) 0.0232(9) Uani 1 1 d .
O10 O 0.4893(2) 0.8322(3) 0.38623(17) 0.0347(7) Uani 1 1 d D
O11 O 0.9943(2) 1.8390(3) 0.62326(18) 0.0364(7) Uani 1 1 d D
O8 O 0.6330(3) 0.4651(3) 0.90076(17) 0.0416(8) Uani 1 1 d .
O9 O 0.6629(2) 0.5481(4) 0.61038(17) 0.0412(8) Uani 1 1 d .
H9A H 0.6440 0.4543 0.6051 0.062 Uiso 1 1 d R
H9B H 0.7317 0.5525 0.6152 0.062 Uiso 1 1 d R
O7 O 0.5749(2) 0.6515(4) 0.96828(19) 0.0422(8) Uani 1 1 d .
O12 O 0.6054(3) 0.3628(4) 0.73546(19) 0.0578(10) Uani 1 1 d .
H10A H 0.4492 0.7815 0.3483 0.069 Uiso 1 1 d RD
H11A H 1.0187 1.9262 0.6150 0.069 Uiso 1 1 d RD
H10B H 0.4529 0.8996 0.4049 0.069 Uiso 1 1 d RD
H11B H 1.0522 1.7907 0.6367 0.069 Uiso 1 1 d RD
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'
Cd Cd -0.8075 1.2024 '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'
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 Cd2 O2 84.37(10) . 1_565
O4 Cd2 O3 94.57(10) . 3_786
O4 Cd2 O6 164.72(10) . 4_585
O4 Cd2 C15 139.19(11) . 4_585
O4 Cd2 O5 112.34(10) . 4_585
O4 Cd2 O11 91.58(10) . .
O2 Cd2 O6 87.81(9) 1_565 4_585
O2 Cd2 C15 90.24(10) 1_565 4_585
O3 Cd2 O2 171.28(9) 3_786 1_565
O3 Cd2 O6 95.11(9) 3_786 4_585
O3 Cd2 C15 96.14(9) 3_786 4_585
O6 Cd2 C15 27.48(10) 4_585 4_585
O5 Cd2 O2 92.26(10) 4_585 1_565
O5 Cd2 O3 96.14(10) 4_585 3_786
O5 Cd2 O6 54.79(9) 4_585 4_585
O5 Cd2 C15 27.31(10) 4_585 4_585
O5 Cd2 O11 156.07(11) 4_585 .
O11 Cd2 O2 89.30(10) . 1_565
O11 Cd2 O3 82.07(10) . 3_786
O11 Cd2 O6 101.46(10) . 4_585
O11 Cd2 C15 128.87(11) . 4_585
O1 Cd1 O2 54.60(8) . .
O1 Cd1 C13 27.23(9) . .
O2 Cd1 C13 27.44(9) . .
O10 Cd1 O1 87.39(10) . .
O10 Cd1 O2 101.46(10) . .
O10 Cd1 C13 96.27(10) . .
O10 Cd1 O9 174.93(10) . .
O8 Cd1 O1 146.91(11) 4_565 .
O8 Cd1 O2 93.52(11) 4_565 .
O8 Cd1 C13 120.76(11) 4_565 .
O8 Cd1 O10 91.26(10) 4_565 .
O8 Cd1 O9 93.58(11) 4_565 .
O9 Cd1 O1 89.39(10) . .
O9 Cd1 O2 79.77(10) . .
O9 Cd1 C13 82.55(11) . .
O7 Cd1 O1 92.02(10) 2_656 .
O7 Cd1 O2 144.64(10) 2_656 .
O7 Cd1 C13 118.15(10) 2_656 .
O7 Cd1 O10 86.61(12) 2_656 .
O7 Cd1 O8 120.92(12) 2_656 4_565
O7 Cd1 O9 89.60(12) 2_656 .
C14 O4 Cd2 115.3(2) . .
C13 O1 Cd1 93.9(2) . .
Cd2 O2 Cd1 124.04(10) 1_545 .
C13 O2 Cd2 142.4(2) . 1_545
C13 O2 Cd1 90.6(2) . .
C4 C3 C14 119.9(3) . .
C2 C3 C4 119.0(3) . .
C2 C3 C14 120.9(3) . .
C3 C4 H4 119.5 . .
C3 C4 C5 121.1(3) . .
C5 C4 H4 119.5 . .
O4 C14 C3 115.8(3) . .
O3 C14 O4 124.5(3) . .
O3 C14 C3 119.6(3) . .
O1 C13 Cd1 58.91(19) . .
O1 C13 O2 120.6(3) . .
O1 C13 C1 118.0(3) . .
O2 C13 Cd1 61.93(18) . .
O2 C13 C1 121.3(3) . .
C1 C13 Cd1 176.2(2) . .
C2 C1 C13 117.4(3) . .
C2 C1 C6 121.2(3) . .
C6 C1 C13 121.1(3) . .
C4 C5 C15 115.7(3) . .
C4 C5 C6 120.5(3) . .
C6 C5 C15 123.8(3) . .
C3 C2 C1 120.2(3) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C14 O3 Cd2 124.4(2) . 3_786
C15 O6 Cd2 86.6(2) . 4_586
C5 C15 Cd2 171.4(3) . 4_586
O6 C15 Cd2 65.94(18) . 4_586
O6 C15 C5 121.9(3) . .
O6 C15 O5 121.7(3) . .
O5 C15 Cd2 55.73(18) . 4_586
O5 C15 C5 116.4(3) . .
C15 O5 Cd2 97.0(2) . 4_586
C7 C12 H12 119.8 . .
C7 C12 C11 120.5(3) . .
C11 C12 H12 119.8 . .
C1 C6 C7 121.2(3) . .
C5 C6 C1 117.5(3) . .
C5 C6 C7 121.3(3) . .
C12 C7 C6 121.9(3) . .
C12 C7 C8 118.5(3) . .
C8 C7 C6 119.6(3) . .
C7 C8 H8 119.6 . .
C9 C8 C7 120.7(4) . .
C9 C8 H8 119.6 . .
C12 C11 H11 119.7 . .
C10 C11 C12 120.5(4) . .
C10 C11 H11 119.7 . .
C11 C10 C9 118.9(3) . .
C11 C10 C16 121.6(3) . .
C9 C10 C16 119.5(3) . .
C8 C9 C10 120.8(3) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
O8 C16 C10 119.1(3) . .
O8 C16 O7 123.7(4) . .
O7 C16 C10 117.2(4) . .
Cd1 O10 H10A 112.4 . .
Cd1 O10 H10B 111.7 . .
H10A O10 H10B 109.4 . .
Cd2 O11 H11A 116.9 . .
Cd2 O11 H11B 102.4 . .
H11A O11 H11B 99.9 . .
C16 O8 Cd1 115.5(2) . 4_566
Cd1 O9 H9A 111.1 . .
Cd1 O9 H9B 110.0 . .
H9A O9 H9B 108.0 . .
C16 O7 Cd1 145.2(3) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 O4 2.218(2) .
Cd2 O2 2.341(2) 1_565
Cd2 O3 2.316(3) 3_786
Cd2 O6 2.473(3) 4_585
Cd2 C15 2.703(3) 4_585
Cd2 O5 2.251(3) 4_585
Cd2 O11 2.265(3) .
Cd1 O1 2.344(3) .
Cd1 O2 2.410(2) .
Cd1 C13 2.731(4) .
Cd1 O10 2.280(3) .
Cd1 O8 2.220(3) 4_565
Cd1 O9 2.323(3) .
Cd1 O7 2.219(3) 2_656
O4 C14 1.271(4) .
O1 C13 1.253(4) .
O2 Cd2 2.341(2) 1_545
O2 C13 1.259(4) .
C3 C4 1.388(5) .
C3 C14 1.504(5) .
C3 C2 1.383(5) .
C4 H4 0.9300 .
C4 C5 1.390(5) .
C14 O3 1.248(4) .
C13 C1 1.493(5) .
C1 C2 1.391(5) .
C1 C6 1.411(4) .
C5 C15 1.509(5) .
C5 C6 1.399(5) .
C2 H2 0.9300 .
O3 Cd2 2.316(2) 3_786
O6 Cd2 2.473(3) 4_586
O6 C15 1.249(4) .
C15 Cd2 2.703(3) 4_586
C15 O5 1.249(4) .
O5 Cd2 2.251(3) 4_586
C12 H12 0.9300 .
C12 C7 1.390(5) .
C12 C11 1.393(5) .
C6 C7 1.486(5) .
C7 C8 1.399(5) .
C8 H8 0.9300 .
C8 C9 1.378(5) .
C11 H11 0.9300 .
C11 C10 1.388(5) .
C10 C9 1.390(5) .
C10 C16 1.509(5) .
C9 H9 0.9300 .
C16 O8 1.241(5) .
C16 O7 1.254(4) .
O10 H10A 0.8469 .
O10 H10B 0.8534 .
O11 H11A 0.8601 .
O11 H11B 0.8501 .
O8 Cd1 2.220(3) 4_566
O9 H9A 0.8723 .
O9 H9B 0.8730 .
O7 Cd1 2.219(3) 2_656
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
O9 H9B O4 0.87 1.94 2.771(4) 159.0 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cd2 O4 C14 C3 -178.6(2) . .
Cd2 O4 C14 O3 -0.7(5) . .
Cd2 O2 C13 Cd1 -158.7(4) 1_545 .
Cd2 O2 C13 O1 -164.2(3) 1_545 .
Cd2 O2 C13 C1 18.9(6) 1_545 .
Cd2 O6 C15 C5 175.9(3) 4_586 .
Cd2 O6 C15 O5 -0.8(4) 4_586 .
Cd1 O1 C13 O2 5.6(3) . .
Cd1 O1 C13 C1 -177.4(3) . .
Cd1 O2 C13 O1 -5.4(3) . .
Cd1 O2 C13 C1 177.7(3) . .
Cd1 C13 C1 C2 -147(4) . .
Cd1 C13 C1 C6 26(4) . .
O4 C14 O3 Cd2 107.4(4) . 3_786
O1 Cd1 O2 Cd2 167.57(18) . 1_545
O1 Cd1 O2 C13 3.05(19) . .
O1 Cd1 C13 O2 -174.6(3) . .
O1 Cd1 C13 C1 37(4) . .
O1 C13 C1 C2 -111.0(4) . .
O1 C13 C1 C6 61.5(5) . .
O2 Cd2 O4 C14 136.9(3) 1_565 .
O2 Cd1 O1 C13 -3.07(19) . .
O2 Cd1 C13 O1 174.6(3) . .
O2 Cd1 C13 C1 -149(4) . .
O2 C13 C1 C2 66.0(4) . .
O2 C13 C1 C6 -121.5(4) . .
C3 C4 C5 C15 174.6(3) . .
C3 C4 C5 C6 -7.0(5) . .
C3 C14 O3 Cd2 -74.7(4) . 3_786
C4 C3 C14 O4 -32.4(5) . .
C4 C3 C14 O3 149.6(3) . .
C4 C3 C2 C1 4.0(5) . .
C4 C5 C15 Cd2 20.1(18) . 4_586
C4 C5 C15 O6 -134.2(4) . .
C4 C5 C15 O5 42.6(5) . .
C4 C5 C6 C1 4.7(5) . .
C4 C5 C6 C7 -172.5(3) . .
C14 C3 C4 C5 178.1(3) . .
C14 C3 C2 C1 -171.5(3) . .
C13 Cd1 O2 Cd2 164.5(3) . 1_545
C13 C1 C2 C3 166.4(3) . .
C13 C1 C6 C5 -170.5(3) . .
C13 C1 C6 C7 6.7(5) . .
C1 C6 C7 C12 59.7(5) . .
C1 C6 C7 C8 -120.1(4) . .
C5 C15 O5 Cd2 -176.0(3) . 4_586
C5 C6 C7 C12 -123.2(4) . .
C5 C6 C7 C8 57.0(5) . .
C2 C3 C4 C5 2.5(5) . .
C2 C3 C14 O4 143.1(4) . .
C2 C3 C14 O3 -34.9(5) . .
C2 C1 C6 C5 1.7(5) . .
C2 C1 C6 C7 179.0(3) . .
O3 Cd2 O4 C14 -51.8(3) 3_786 .
O6 Cd2 O4 C14 77.3(4) 4_585 .
O6 C15 O5 Cd2 0.8(4) . 4_586
C15 Cd2 O4 C14 53.1(3) 4_585 .
C15 C5 C6 C1 -176.9(3) . .
C15 C5 C6 C7 5.8(5) . .
O5 Cd2 O4 C14 46.8(3) 4_585 .
C12 C7 C8 C9 0.5(6) . .
C12 C11 C10 C9 -0.8(6) . .
C12 C11 C10 C16 179.4(3) . .
C6 C1 C2 C3 -6.2(5) . .
C6 C5 C15 Cd2 -158.3(14) . 4_586
C6 C5 C15 O6 47.4(5) . .
C6 C5 C15 O5 -135.8(4) . .
C6 C7 C8 C9 -179.6(4) . .
C7 C12 C11 C10 2.1(6) . .
C7 C8 C9 C10 0.8(6) . .
C11 C12 C7 C6 178.2(3) . .
C11 C12 C7 C8 -1.9(5) . .
C11 C10 C9 C8 -0.6(6) . .
C11 C10 C16 O8 -14.5(6) . .
C11 C10 C16 O7 162.6(4) . .
C10 C16 O8 Cd1 173.3(2) . 4_566
C10 C16 O7 Cd1 107.9(5) . 2_656
C9 C10 C16 O8 165.7(4) . .
C9 C10 C16 O7 -17.2(5) . .
C16 C10 C9 C8 179.2(4) . .
O10 Cd1 O1 C13 -109.1(2) . .
O10 Cd1 O2 Cd2 -114.03(13) . 1_545
O10 Cd1 O2 C13 81.4(2) . .
O10 Cd1 C13 O1 71.7(2) . .
O10 Cd1 C13 O2 -102.8(2) . .
O10 Cd1 C13 C1 109(4) . .
O11 Cd2 O4 C14 -134.0(3) . .
O8 Cd1 O1 C13 -20.8(3) 4_565 .
O8 Cd1 O2 Cd2 -22.03(14) 4_565 1_545
O8 Cd1 O2 C13 173.4(2) 4_565 .
O8 Cd1 C13 O1 166.95(19) 4_565 .
O8 Cd1 C13 O2 -7.6(2) 4_565 .
O8 Cd1 C13 C1 -156(4) 4_565 .
O8 C16 O7 Cd1 -75.1(6) . 2_656
O9 Cd1 O1 C13 74.8(2) . .
O9 Cd1 O2 Cd2 70.98(14) . 1_545
O9 Cd1 O2 C13 -93.5(2) . .
O9 Cd1 C13 O1 -103.3(2) . .
O9 Cd1 C13 O2 82.1(2) . .
O9 Cd1 C13 C1 -66(4) . .
O7 Cd1 O1 C13 164.4(2) 2_656 .
O7 Cd1 O2 Cd2 145.51(18) 2_656 1_545
O7 Cd1 O2 C13 -19.0(3) 2_656 .
O7 Cd1 C13 O1 -17.8(2) 2_656 .
O7 Cd1 C13 O2 167.7(2) 2_656 .
O7 Cd1 C13 C1 19(4) 2_656 .
O7 C16 O8 Cd1 -3.6(5) . 4_566
