#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:01:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207792.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_7207792
loop_
_publ_author_name
'Gong, Yun'
'Wu, Tao'
'Lin, JianHua'
_publ_section_title
;
 Metal--organic frameworks based on naphthalene-1,5-diyldioxy-di-acetate:
 structures, topologies, photoluminescence and photocatalytic properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3727
_journal_paper_doi               10.1039/c2ce06529k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C90 H66 Cd5 N4 O30'
_chemical_formula_weight         2245.47
_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                107.940(10)
_cell_angle_beta                 97.377(9)
_cell_angle_gamma                97.394(8)
_cell_formula_units_Z            1
_cell_length_a                   11.7493(11)
_cell_length_b                   12.9213(13)
_cell_length_c                   14.2679(17)
_cell_measurement_reflns_used    5991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1752
_cell_measurement_theta_min      2.5337
_cell_volume                     2011.0(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford XCaliburE'
_diffrn_measurement_method       'ω 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  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13863
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.143
_refine_diff_density_min         -2.165
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1981P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2079
_refine_ls_wR_factor_ref         0.2678
_reflns_number_gt                5087
_reflns_number_total             7049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06529k.txt
_cod_data_source_block           1224-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207792
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 0.0000 0.5000 0.5000 0.0264(3) Uani 1 2 d S
Cd2 Cd 0.53895(6) -0.55775(6) 0.23443(5) 0.0372(3) Uani 1 1 d .
Cd3 Cd 0.28331(5) 0.44636(5) 0.49350(5) 0.0285(3) Uani 1 1 d .
O14 O 0.1811(6) 0.2981(5) 0.5091(6) 0.0414(17) Uani 1 1 d .
O13 O 0.5763(6) -0.4373(6) 0.3956(5) 0.0392(16) Uani 1 1 d .
O15 O 0.6585(6) -0.6567(6) 0.2889(6) 0.0446(17) Uani 1 1 d .
O5 O 0.1105(6) 0.4766(6) 0.3748(5) 0.0445(18) Uani 1 1 d .
O12 O -0.0029(6) 0.3260(5) 0.4999(6) 0.0396(16) Uani 1 1 d .
O1 O 0.4549(6) -0.1925(6) 0.4416(5) 0.0432(17) Uani 1 1 d .
O11 O 0.1832(5) 0.5536(5) 0.6044(5) 0.0329(14) Uani 1 1 d .
O10 O 0.2225(6) 0.8051(6) 0.8025(5) 0.0500(19) Uani 1 1 d .
O2 O 0.4675(6) -0.3760(7) 0.2949(5) 0.0458(18) Uani 1 1 d .
O9 O 0.3592(6) -0.6418(7) 0.3617(5) 0.0475(18) Uani 1 1 d .
C19 C 0.5202(7) -0.3632(7) 0.3786(7) 0.0292(19) Uani 1 1 d .
O8 O 0.3594(7) -0.6525(7) 0.2040(6) 0.056(2) Uani 1 1 d .
N2 N 0.5233(7) -0.6517(7) 0.0648(6) 0.043(2) Uani 1 1 d .
C33 C 0.2385(8) 0.6409(8) 0.6754(7) 0.035(2) Uani 1 1 d .
C18 C 0.5202(9) -0.2649(8) 0.4702(8) 0.040(2) Uani 1 1 d .
H18A H 0.4863 -0.2898 0.5197 0.048 Uiso 1 1 calc R
H18B H 0.5996 -0.2270 0.4997 0.048 Uiso 1 1 calc R
C25 C 0.1739(9) -1.1051(9) -0.1560(8) 0.041(2) Uani 1 1 d .
O6 O 0.1280(6) 0.1188(6) 0.5679(6) 0.0427(17) Uani 1 1 d .
O7 O 0.1597(6) -0.8074(6) 0.1367(6) 0.053(2) Uani 1 1 d .
C45 C 0.0778(7) 0.2739(8) 0.5125(7) 0.032(2) Uani 1 1 d .
C6 C 0.5892(8) -0.6020(9) 0.0142(7) 0.038(2) Uani 1 1 d .
O4 O 0.2837(7) 0.5869(7) 0.4330(7) 0.058(2) Uani 1 1 d .
N1 N 0.6733(7) -0.4585(8) 0.1708(7) 0.050(2) Uani 1 1 d .
C24 C 0.3143(9) -0.6733(9) 0.2725(9) 0.046(3) Uani 1 1 d .
C15 C 0.2651(7) 0.0010(8) 0.5392(8) 0.037(2) Uani 1 1 d .
C40 C 0.1877(8) 0.5534(8) 0.3720(9) 0.041(2) Uani 1 1 d .
C11 C 0.4039(8) -0.1267(8) 0.5121(7) 0.034(2) Uani 1 1 d .
C30 C 0.2206(8) -1.0426(8) -0.0532(8) 0.037(2) Uani 1 1 d .
C16 C 0.3256(7) -0.0685(8) 0.4752(8) 0.034(2) Uani 1 1 d .
C22 C 0.2145(9) -0.8910(8) 0.0977(8) 0.040(2) Uani 1 1 d .
C43 C 0.1837(7) 0.0556(7) 0.4989(8) 0.033(2) Uani 1 1 d .
C5 C 0.6680(8) -0.4948(8) 0.0703(7) 0.036(2) Uani 1 1 d .
C12 C 0.4230(9) -0.1131(9) 0.6117(9) 0.046(3) Uani 1 1 d .
H12 H 0.4759 -0.1498 0.6370 0.055 Uiso 1 1 calc R
C7 C 0.5790(10) -0.6533(10) -0.0900(8) 0.048(3) Uani 1 1 d .
H7 H 0.6250 -0.6207 -0.1253 0.058 Uiso 1 1 calc R
C44 C 0.0371(8) 0.1670(8) 0.5347(9) 0.040(2) Uani 1 1 d .
H44A H -0.0119 0.1832 0.5853 0.048 Uiso 1 1 calc R
H44B H -0.0104 0.1135 0.4743 0.048 Uiso 1 1 calc R
C14 C 0.2868(9) 0.0133(8) 0.6417(8) 0.040(2) Uani 1 1 d .
H14 H 0.2497 0.0601 0.6865 0.048 Uiso 1 1 calc R
C17 C 0.3027(9) -0.0832(9) 0.3695(8) 0.044(2) Uani 1 1 d .
H17 H 0.3413 -0.1288 0.3252 0.053 Uiso 1 1 calc R
C42 C 0.1658(9) 0.0403(9) 0.3999(8) 0.046(3) Uani 1 1 d .
H42 H 0.1135 0.0773 0.3743 0.055 Uiso 1 1 calc R
C29 C 0.1698(8) -0.9502(8) -0.0050(8) 0.040(2) Uani 1 1 d .
O3 O 0.0827(9) 0.5508(9) 0.2195(8) 0.088(4) Uani 1 1 d .
C28 C 0.0769(8) -0.9230(9) -0.0593(8) 0.043(2) Uani 1 1 d .
H28 H 0.0409 -0.8650 -0.0279 0.051 Uiso 1 1 calc R
C13 C 0.3642(10) -0.0454(10) 0.6748(8) 0.049(3) Uani 1 1 d .
H13 H 0.3769 -0.0387 0.7423 0.059 Uiso 1 1 calc R
C41 C 0.2232(10) -0.0285(9) 0.3362(8) 0.047(3) Uani 1 1 d .
H41 H 0.2073 -0.0381 0.2682 0.056 Uiso 1 1 calc R
C39 C 0.1701(9) 0.6127(10) 0.2981(8) 0.046(3) Uani 1 1 d .
H39A H 0.1495 0.6839 0.3303 0.055 Uiso 1 1 calc R
H39B H 0.2419 0.6255 0.2734 0.055 Uiso 1 1 calc R
C9 C 0.4361(11) -0.8000(12) -0.0840(10) 0.061(3) Uani 1 1 d .
H9 H 0.3833 -0.8659 -0.1147 0.073 Uiso 1 1 calc R
C21 C 0.3042(11) -0.9219(11) 0.1472(10) 0.056(3) Uani 1 1 d .
H21 H 0.3322 -0.8823 0.2145 0.067 Uiso 1 1 calc R
C1 C 0.7449(10) -0.3663(10) 0.2255(10) 0.057(3) Uani 1 1 d .
H1 H 0.7494 -0.3440 0.2946 0.068 Uiso 1 1 calc R
C26 C 0.0821(9) -1.0751(10) -0.2074(9) 0.051(3) Uani 1 1 d .
H26 H 0.0495 -1.1163 -0.2735 0.061 Uiso 1 1 calc R
C8 C 0.5011(11) -0.7522(11) -0.1414(9) 0.060(3) Uani 1 1 d .
H8 H 0.4926 -0.7850 -0.2104 0.072 Uiso 1 1 calc R
C23 C 0.1956(10) -0.7468(10) 0.2427(8) 0.055(3) Uani 1 1 d .
H23A H 0.1954 -0.7995 0.2786 0.066 Uiso 1 1 calc R
H23B H 0.1381 -0.7014 0.2643 0.066 Uiso 1 1 calc R
C10 C 0.4512(10) -0.7489(10) 0.0168(9) 0.054(3) Uani 1 1 d .
H10 H 0.4098 -0.7827 0.0541 0.065 Uiso 1 1 calc R
C4 C 0.7302(10) -0.4343(11) 0.0256(10) 0.056(3) Uani 1 1 d .
H4 H 0.7237 -0.4583 -0.0437 0.068 Uiso 1 1 calc R
C31 C 0.3125(10) -1.0714(10) 0.0002(9) 0.050(3) Uani 1 1 d .
H31 H 0.3456 -1.1316 -0.0311 0.060 Uiso 1 1 calc R
C32 C 0.1664(9) 0.7301(9) 0.7057(8) 0.046(3) Uani 1 1 d .
H32A H 0.1611 0.7690 0.6575 0.055 Uiso 1 1 calc R
H32B H 0.0882 0.6979 0.7085 0.055 Uiso 1 1 calc R
C27 C 0.0405(9) -0.9806(11) -0.1561(10) 0.055(3) Uani 1 1 d .
H27 H -0.0162 -0.9564 -0.1918 0.067 Uiso 1 1 calc R
C2 C 0.8131(11) -0.3013(11) 0.1867(12) 0.068(4) Uani 1 1 d .
H2 H 0.8631 -0.2370 0.2278 0.082 Uiso 1 1 calc R
C36 C 0.0068(10) 0.4921(13) 0.0456(11) 0.062(3) Uani 1 1 d .
C20 C 0.3542(11) -1.0097(11) 0.1004(11) 0.062(3) Uani 1 1 d .
H20 H 0.4161 -1.0281 0.1358 0.074 Uiso 1 1 calc R
C37 C 0.0730(12) 0.5687(12) 0.1304(10) 0.067(4) Uani 1 1 d .
C35 C -0.0510(12) 0.3862(12) 0.0550(13) 0.070(4) Uani 1 1 d .
H35 H -0.0445 0.3729 0.1157 0.084 Uiso 1 1 calc R
C38 C 0.1270(12) 0.6719(13) 0.1226(13) 0.076(4) Uani 1 1 d .
H38 H 0.1712 0.7279 0.1782 0.092 Uiso 1 1 calc R
C3 C 0.8042(12) -0.3355(12) 0.0842(14) 0.082(5) Uani 1 1 d .
H3 H 0.8472 -0.2933 0.0542 0.098 Uiso 1 1 calc R
C34 C -0.1101(13) 0.3153(13) -0.0266(13) 0.078(4) Uani 1 1 d .
H34 H -0.1456 0.2486 -0.0224 0.093 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'
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'
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
O12 Cd1 O12 180.000(1) . 2_566
O12 Cd1 O5 87.4(3) . 2_566
O12 Cd1 O5 92.6(3) 2_566 2_566
O12 Cd1 O5 92.6(3) . .
O12 Cd1 O5 87.4(3) 2_566 .
O5 Cd1 O5 180.000(1) 2_566 .
O12 Cd1 O11 89.6(2) . .
O12 Cd1 O11 90.4(2) 2_566 .
O5 Cd1 O11 97.0(2) 2_566 .
O5 Cd1 O11 83.0(2) . .
O12 Cd1 O11 90.4(2) . 2_566
O12 Cd1 O11 89.6(2) 2_566 2_566
O5 Cd1 O11 83.0(2) 2_566 2_566
O5 Cd1 O11 97.0(2) . 2_566
O11 Cd1 O11 180.000(1) . 2_566
O8 Cd2 O15 107.0(3) . .
O8 Cd2 O13 108.5(3) . .
O15 Cd2 O13 86.9(2) . .
O8 Cd2 N2 80.8(3) . .
O15 Cd2 N2 96.7(3) . .
O13 Cd2 N2 168.7(3) . .
O8 Cd2 N1 144.4(3) . .
O15 Cd2 N1 98.3(3) . .
O13 Cd2 N1 97.2(3) . .
N2 Cd2 N1 71.7(3) . .
O8 Cd2 O2 91.5(3) . .
O15 Cd2 O2 140.5(2) . .
O13 Cd2 O2 53.8(2) . .
N2 Cd2 O2 121.0(3) . .
N1 Cd2 O2 84.1(3) . .
O13 Cd3 O14 88.5(3) 2_656 .
O13 Cd3 O9 94.8(3) 2_656 1_565
O14 Cd3 O9 97.1(3) . 1_565
O13 Cd3 O4 123.6(3) 2_656 .
O14 Cd3 O4 147.1(3) . .
O9 Cd3 O4 87.7(3) 1_565 .
O13 Cd3 O11 97.1(2) 2_656 .
O14 Cd3 O11 88.3(2) . .
O9 Cd3 O11 167.0(3) 1_565 .
O4 Cd3 O11 81.5(3) . .
O13 Cd3 O5 173.7(2) 2_656 .
O14 Cd3 O5 93.5(2) . .
O9 Cd3 O5 90.8(2) 1_565 .
O4 Cd3 O5 53.8(3) . .
O11 Cd3 O5 77.0(2) . .
O13 Cd3 C40 150.6(3) 2_656 .
O14 Cd3 C40 120.6(3) . .
O9 Cd3 C40 85.6(3) 1_565 .
O4 Cd3 C40 27.1(3) . .
O11 Cd3 C40 81.5(3) . .
O5 Cd3 C40 27.2(2) . .
C45 O14 Cd3 132.0(6) . .
C19 O13 Cd3 137.8(6) . 2_656
C19 O13 Cd2 97.1(5) . .
Cd3 O13 Cd2 121.4(3) 2_656 .
C33 O15 Cd2 135.4(7) 2_656 .
C40 O5 Cd1 122.5(7) . .
C40 O5 Cd3 82.0(6) . .
Cd1 O5 Cd3 90.0(2) . .
C45 O12 Cd1 131.7(6) . .
C11 O1 C18 117.5(8) . .
C33 O11 Cd3 120.1(6) . .
C33 O11 Cd1 136.2(6) . .
Cd3 O11 Cd1 97.2(2) . .
C25 O10 C32 118.1(8) 1_576 .
C19 O2 Cd2 87.8(5) . .
C24 O9 Cd3 127.9(6) . 1_545
O2 C19 O13 121.2(9) . .
O2 C19 C18 123.8(8) . .
O13 C19 C18 114.9(8) . .
C24 O8 Cd2 121.1(8) . .
C10 N2 C6 120.6(9) . .
C10 N2 Cd2 123.1(7) . .
C6 N2 Cd2 116.3(7) . .
O15 C33 O11 125.0(9) 2_656 .
O15 C33 C32 121.1(9) 2_656 .
O11 C33 C32 113.7(8) . .
O1 C18 C19 109.0(8) . .
O1 C18 H18A 109.9 . .
C19 C18 H18A 109.9 . .
O1 C18 H18B 109.9 . .
C19 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
O10 C25 C26 123.4(10) 1_534 .
O10 C25 C30 116.3(9) 1_534 .
C26 C25 C30 120.3(9) . .
C43 O6 C44 119.0(8) . .
C22 O7 C23 117.0(9) . .
O14 C45 O12 128.1(8) . .
O14 C45 C44 118.3(7) . .
O12 C45 C44 113.6(7) . .
N2 C6 C7 118.5(10) . .
N2 C6 C5 118.8(9) . .
C7 C6 C5 122.7(9) . .
C40 O4 Cd3 99.5(6) . .
C1 N1 C5 119.3(10) . .
C1 N1 Cd2 123.9(8) . .
C5 N1 Cd2 116.6(7) . .
O9 C24 O8 125.9(10) . .
O9 C24 C23 116.9(9) . .
O8 C24 C23 117.2(11) . .
C16 C15 C14 118.2(8) . .
C16 C15 C43 119.5(9) . .
C14 C15 C43 122.2(9) . .
O4 C40 O5 122.7(9) . .
O4 C40 C39 115.2(8) . .
O5 C40 C39 122.1(10) . .
O4 C40 Cd3 53.5(5) . .
O5 C40 Cd3 70.8(6) . .
C39 C40 Cd3 163.3(7) . .
O1 C11 C12 126.0(8) . .
O1 C11 C16 114.7(8) . .
C12 C11 C16 119.3(9) . .
C31 C30 C29 120.0(10) . .
C31 C30 C25 121.4(9) . .
C29 C30 C25 118.5(9) . .
C15 C16 C11 121.0(9) . .
C15 C16 C17 118.8(8) . .
C11 C16 C17 120.2(9) . .
O7 C22 C21 126.2(10) . .
O7 C22 C29 113.5(9) . .
C21 C22 C29 120.2(10) . .
C42 C43 O6 126.0(8) . .
C42 C43 C15 119.7(9) . .
O6 C43 C15 114.3(9) . .
N1 C5 C4 120.6(11) . .
N1 C5 C6 116.1(9) . .
C4 C5 C6 123.3(10) . .
C11 C12 C13 120.1(9) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C8 C7 C6 121.4(11) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
O6 C44 C45 114.5(7) . .
O6 C44 H44A 108.6 . .
C45 C44 H44A 108.6 . .
O6 C44 H44B 108.6 . .
C45 C44 H44B 108.6 . .
H44A C44 H44B 107.6 . .
C13 C14 C15 118.9(9) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C41 C17 C16 118.4(9) . .
C41 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
C43 C42 C41 121.5(9) . .
C43 C42 H42 119.3 . .
C41 C42 H42 119.3 . .
C28 C29 C22 122.7(10) . .
C28 C29 C30 119.4(10) . .
C22 C29 C30 118.0(9) . .
C37 O3 C39 121.0(10) . .
C27 C28 C29 119.7(10) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C12 C13 C14 122.4(10) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C17 C41 C42 122.1(10) . .
C17 C41 H41 119.0 . .
C42 C41 H41 119.0 . .
O3 C39 C40 109.9(9) . .
O3 C39 H39A 109.7 . .
C40 C39 H39A 109.7 . .
O3 C39 H39B 109.7 . .
C40 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
C10 C9 C8 119.4(13) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C22 C21 C20 121.8(12) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
N1 C1 C2 123.9(13) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C25 C26 C27 117.6(11) . .
C25 C26 H26 121.2 . .
C27 C26 H26 121.2 . .
C7 C8 C9 117.1(11) . .
C7 C8 H8 121.5 . .
C9 C8 H8 121.5 . .
O7 C23 C24 115.5(9) . .
O7 C23 H23A 108.4 . .
C24 C23 H23A 108.4 . .
O7 C23 H23B 108.4 . .
C24 C23 H23B 108.4 . .
H23A C23 H23B 107.5 . .
N2 C10 C9 122.9(11) . .
N2 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
C5 C4 C3 119.6(13) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C20 C31 C30 119.8(11) . .
C20 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
O10 C32 C33 107.7(8) . .
O10 C32 H32A 110.2 . .
C33 C32 H32A 110.2 . .
O10 C32 H32B 110.2 . .
C33 C32 H32B 110.2 . .
H32A C32 H32B 108.5 . .
C28 C27 C26 124.2(10) . .
C28 C27 H27 117.9 . .
C26 C27 H27 117.9 . .
C1 C2 C3 117.0(14) . .
C1 C2 H2 121.5 . .
C3 C2 H2 121.5 . .
C37 C36 C36 123.0(17) . 2_565
C37 C36 C35 117.1(12) . .
C36 C36 C35 119.8(18) 2_565 .
C21 C20 C31 120.2(12) . .
C21 C20 H20 119.9 . .
C31 C20 H20 119.9 . .
O3 C37 C36 121.2(12) . .
O3 C37 C38 121.1(13) . .
C36 C37 C38 117.6(13) . .
C34 C35 C36 115.4(14) . .
C34 C35 H35 122.3 . .
C36 C35 H35 122.3 . .
C34 C38 C37 117.4(15) 2_565 .
C34 C38 H38 121.3 2_565 .
C37 C38 H38 121.3 . .
C2 C3 C4 119.5(12) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C35 C34 C38 126.7(14) . 2_565
C35 C34 H34 116.6 . .
C38 C34 H34 116.6 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O12 2.244(6) .
Cd1 O12 2.244(6) 2_566
Cd1 O5 2.309(7) 2_566
Cd1 O5 2.309(7) .
Cd1 O11 2.343(6) .
Cd1 O11 2.343(6) 2_566
Cd2 O8 2.215(7) .
Cd2 O15 2.238(7) .
Cd2 O13 2.294(7) .
Cd2 N2 2.320(8) .
Cd2 N1 2.351(8) .
Cd2 O2 2.531(7) .
Cd3 O13 2.176(6) 2_656
Cd3 O14 2.214(6) .
Cd3 O9 2.236(7) 1_565
Cd3 O4 2.239(7) .
Cd3 O11 2.314(6) .
Cd3 O5 2.621(7) .
Cd3 C40 2.749(10) .
O14 C45 1.224(10) .
O13 C19 1.294(10) .
O13 Cd3 2.176(6) 2_656
O15 C33 1.216(11) 2_656
O5 C40 1.268(11) .
O12 C45 1.257(10) .
O1 C11 1.361(11) .
O1 C18 1.404(11) .
O11 C33 1.289(12) .
O10 C25 1.362(12) 1_576
O10 C32 1.434(12) .
O2 C19 1.224(11) .
O9 C24 1.232(13) .
O9 Cd3 2.236(7) 1_545
C19 C18 1.517(14) .
O8 C24 1.251(12) .
N2 C10 1.346(14) .
N2 C6 1.355(12) .
C33 O15 1.216(11) 2_656
C33 C32 1.507(13) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C25 O10 1.362(12) 1_534
C25 C26 1.390(14) .
C25 C30 1.433(15) .
O6 C43 1.368(12) .
O6 C44 1.405(11) .
O7 C22 1.339(12) .
O7 C23 1.449(13) .
C45 C44 1.542(12) .
C6 C7 1.412(14) .
C6 C5 1.487(15) .
O4 C40 1.268(13) .
N1 C1 1.318(15) .
N1 C5 1.354(14) .
C24 C23 1.512(15) .
C15 C16 1.404(14) .
C15 C14 1.407(14) .
C15 C43 1.423(12) .
C40 C39 1.492(13) .
C11 C12 1.362(14) .
C11 C16 1.410(12) .
C30 C31 1.397(14) .
C30 C29 1.427(14) .
C16 C17 1.447(14) .
C22 C21 1.363(15) .
C22 C29 1.420(15) .
C43 C42 1.349(14) .
C5 C4 1.354(14) .
C12 C13 1.372(15) .
C12 H12 0.9300 .
C7 C8 1.399(17) .
C7 H7 0.9300 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C14 C13 1.383(13) .
C14 H14 0.9300 .
C17 C41 1.365(14) .
C17 H17 0.9300 .
C42 C41 1.373(15) .
C42 H42 0.9300 .
C29 C28 1.401(14) .
O3 C37 1.355(15) .
O3 C39 1.376(14) .
C28 C27 1.333(16) .
C28 H28 0.9300 .
C13 H13 0.9300 .
C41 H41 0.9300 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C9 C10 1.362(17) .
C9 C8 1.409(17) .
C9 H9 0.9300 .
C21 C20 1.373(17) .
C21 H21 0.9300 .
C1 C2 1.372(17) .
C1 H1 0.9300 .
C26 C27 1.401(16) .
C26 H26 0.9300 .
C8 H8 0.9300 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C10 H10 0.9300 .
C4 C3 1.40(2) .
C4 H4 0.9300 .
C31 C20 1.392(17) .
C31 H31 0.9300 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C27 H27 0.9300 .
C2 C3 1.38(2) .
C2 H2 0.9300 .
C36 C37 1.37(2) .
C36 C36 1.37(3) 2_565
C36 C35 1.500(19) .
C20 H20 0.9300 .
C37 C38 1.445(19) .
C35 C34 1.28(2) .
C35 H35 0.9300 .
C38 C34 1.42(2) 2_565
C38 H38 0.9300 .
C3 H3 0.9300 .
C34 C38 1.42(2) 2_565
C34 H34 0.9300 .
