#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/59/4505992.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_4505992
loop_
_publ_author_name
'Niu, Dan'
'Yang, Jin'
'Guo, Jiao'
'Kan, Wei-Qiu'
'Song, Shu-Yan'
'Du, Peng'
'Ma, Jian-Fang'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescent Properties of 12 New
 Metal--Organic Frameworks Constructed by a Flexible Dicarboxylate and
 Various N-Donor Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2397
_journal_paper_doi               10.1021/cg3000526
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C42 H30 Cd Na2 O11'
_chemical_formula_sum            'C42 H30 Cd Na2 O11'
_chemical_formula_weight         869.04
_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                101.771(7)
_cell_angle_beta                 92.372(7)
_cell_angle_gamma                100.630(8)
_cell_formula_units_Z            2
_cell_length_a                   6.5428(6)
_cell_length_b                   13.4439(13)
_cell_length_c                   22.2129(16)
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1477
_cell_measurement_theta_min      2.8139
_cell_volume                     1873.6(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11935
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                3755
_reflns_number_total             6574
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg3000526_si_002.cif
_cod_data_source_block           Compound-2
_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_Hall     -p1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4505992
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 0.71526(5) 0.04112(3) 0.752541(15) 0.03427(11) Uani 1 1 d .
Na1 Na 1.0941(2) 0.96027(14) 0.67112(7) 0.0426(5) Uani 1 1 d .
Na2 Na 0.1986(2) -0.91804(18) 0.82769(8) 0.0643(6) Uani 1 1 d .
C1 C 1.0210(7) 0.1964(4) 0.71729(18) 0.0383(11) Uani 1 1 d .
C2 C 1.1357(6) 0.2860(3) 0.69326(18) 0.0338(11) Uani 1 1 d .
C3 C 1.3523(6) 0.3058(4) 0.69344(19) 0.0454(13) Uani 1 1 d .
H3 H 1.4301 0.2626 0.7075 0.055 Uiso 1 1 calc R
C4 C 1.4490(6) 0.3907(4) 0.6723(2) 0.0526(14) Uani 1 1 d .
H4 H 1.5939 0.4054 0.6736 0.063 Uiso 1 1 calc R
C5 C 1.3386(6) 0.4544(4) 0.6494(2) 0.0457(13) Uani 1 1 d .
H5 H 1.4072 0.5105 0.6347 0.055 Uiso 1 1 calc R
C6 C 1.1232(6) 0.4331(4) 0.64862(19) 0.0380(11) Uani 1 1 d .
C7 C 1.0265(6) 0.3510(4) 0.67162(18) 0.0343(11) Uani 1 1 d .
H7 H 0.8821 0.3390 0.6726 0.041 Uiso 1 1 calc R
C8 C 1.0945(6) 0.5791(4) 0.6046(2) 0.0494(13) Uani 1 1 d .
H8A H 1.1741 0.5578 0.5701 0.059 Uiso 1 1 calc R
H8B H 1.1902 0.6252 0.6374 0.059 Uiso 1 1 calc R
C9 C 0.9331(6) 0.6350(4) 0.5850(2) 0.0425(12) Uani 1 1 d .
C10 C 0.9392(7) 0.6639(4) 0.5286(2) 0.0510(14) Uani 1 1 d .
H10 H 1.0370 0.6439 0.5019 0.061 Uiso 1 1 calc R
C11 C 0.8015(7) 0.7224(4) 0.5114(2) 0.0478(13) Uani 1 1 d .
H11 H 0.8091 0.7414 0.4735 0.057 Uiso 1 1 calc R
C12 C 0.6546(6) 0.7524(3) 0.54966(19) 0.0375(11) Uani 1 1 d .
C13 C 0.6475(6) 0.7217(3) 0.60613(19) 0.0373(11) Uani 1 1 d .
H13 H 0.5496 0.7414 0.6330 0.045 Uiso 1 1 calc R
C14 C 0.7826(6) 0.6629(4) 0.6227(2) 0.0418(12) Uani 1 1 d .
H14 H 0.7719 0.6417 0.6600 0.050 Uiso 1 1 calc R
C15 C 0.5079(6) 0.8157(4) 0.53069(19) 0.0366(12) Uani 1 1 d .
C16 C 0.4164(7) 0.7858(4) 0.4701(2) 0.0525(13) Uani 1 1 d .
H16 H 0.4475 0.7284 0.4437 0.063 Uiso 1 1 calc R
C17 C 0.2791(7) 0.8413(4) 0.4490(2) 0.0538(14) Uani 1 1 d .
H17 H 0.2226 0.8219 0.4082 0.065 Uiso 1 1 calc R
C18 C 0.2271(6) 0.9235(4) 0.4873(2) 0.0480(13) Uani 1 1 d .
H18 H 0.1337 0.9596 0.4730 0.058 Uiso 1 1 calc R
C19 C 0.3129(5) 0.9534(4) 0.54736(18) 0.0389(12) Uani 1 1 d .
H19 H 0.2765 1.0095 0.5737 0.047 Uiso 1 1 calc R
C20 C 0.4558(5) 0.8996(4) 0.56929(18) 0.0321(11) Uani 1 1 d .
C21 C 0.5608(6) 0.9469(3) 0.63255(18) 0.0294(11) Uani 1 1 d .
C22 C 0.8287(8) -0.1396(4) 0.7739(2) 0.0503(14) Uani 1 1 d .
C23 C 0.8617(6) -0.2426(4) 0.78567(18) 0.0415(12) Uani 1 1 d .
C24 C 1.0468(7) -0.2747(4) 0.77411(19) 0.0471(13) Uani 1 1 d .
H24 H 1.1574 -0.2317 0.7614 0.056 Uiso 1 1 calc R
C25 C 1.0645(7) -0.3708(5) 0.7817(2) 0.0528(14) Uani 1 1 d .
H25 H 1.1876 -0.3939 0.7727 0.063 Uiso 1 1 calc R
C26 C 0.9052(7) -0.4354(4) 0.8023(2) 0.0526(14) Uani 1 1 d .
H26 H 0.9212 -0.5006 0.8073 0.063 Uiso 1 1 calc R
C27 C 0.6997(6) -0.3055(4) 0.8064(2) 0.0443(13) Uani 1 1 d .
H27 H 0.5753 -0.2830 0.8142 0.053 Uiso 1 1 calc R
C28 C 0.7228(7) -0.4013(4) 0.8153(2) 0.0482(13) Uani 1 1 d .
C29 C 0.5837(7) -0.5487(4) 0.8552(2) 0.0547(14) Uani 1 1 d .
H29A H 0.7071 -0.5346 0.8837 0.066 Uiso 1 1 calc R
H29B H 0.6034 -0.5993 0.8191 0.066 Uiso 1 1 calc R
C30 C 0.3968(7) -0.5913(4) 0.8852(2) 0.0441(12) Uani 1 1 d .
C31 C 0.4139(7) -0.6089(4) 0.9442(2) 0.0563(14) Uani 1 1 d .
H31 H 0.5440 -0.5911 0.9663 0.068 Uiso 1 1 calc R
C32 C 0.2439(7) -0.6519(4) 0.9710(2) 0.0535(14) Uani 1 1 d .
H32 H 0.2613 -0.6627 1.0108 0.064 Uiso 1 1 calc R
C33 C 0.0453(6) -0.6796(4) 0.93970(19) 0.0432(12) Uani 1 1 d .
C34 C 0.0282(7) -0.6612(4) 0.8806(2) 0.0449(12) Uani 1 1 d .
H34 H -0.1019 -0.6784 0.8585 0.054 Uiso 1 1 calc R
C35 C 0.1987(7) -0.6183(4) 0.8539(2) 0.0460(13) Uani 1 1 d .
H35 H 0.1818 -0.6070 0.8142 0.055 Uiso 1 1 calc R
C36 C -0.1364(7) -0.7258(4) 0.9700(2) 0.0454(13) Uani 1 1 d .
C37 C -0.1558(8) -0.6821(5) 1.0311(2) 0.0652(16) Uani 1 1 d .
H37 H -0.0574 -0.6246 1.0515 0.078 Uiso 1 1 calc R
C38 C -0.3183(9) -0.7222(6) 1.0623(2) 0.082(2) Uani 1 1 d .
H38 H -0.3284 -0.6913 1.1033 0.098 Uiso 1 1 calc R
C39 C -0.4647(8) -0.8069(5) 1.0337(2) 0.0744(19) Uani 1 1 d .
H39 H -0.5717 -0.8347 1.0553 0.089 Uiso 1 1 calc R
C40 C -0.4521(7) -0.8510(5) 0.9721(2) 0.0608(16) Uani 1 1 d .
H40 H -0.5533 -0.9074 0.9521 0.073 Uiso 1 1 calc R
C41 C -0.2904(6) -0.8116(4) 0.94042(19) 0.0437(13) Uani 1 1 d .
C42 C -0.2826(6) -0.8645(4) 0.87432(19) 0.0378(12) Uani 1 1 d .
O1 O 0.6522(5) -0.1176(3) 0.77882(15) 0.0585(10) Uani 1 1 d .
O2 O 0.9827(5) -0.0783(3) 0.75972(14) 0.0570(9) Uani 1 1 d .
O1W O -0.8858(16) -1.0441(9) 0.9116(5) 0.138(3) Uani 0.50 1 d PU
O3 O 0.5560(5) -0.4563(3) 0.83772(16) 0.0633(10) Uani 1 1 d .
O4 O -0.1170(4) -0.8920(3) 0.85666(13) 0.0449(8) Uani 1 1 d .
O5 O -0.4462(4) -0.8836(3) 0.83812(12) 0.0491(9) Uani 1 1 d .
O6 O 0.8293(4) 0.1915(2) 0.72385(13) 0.0457(9) Uani 1 1 d .
O7 O 1.1195(4) 0.1301(2) 0.73071(13) 0.0487(9) Uani 1 1 d .
O8 O 0.9951(4) 0.4906(3) 0.62570(14) 0.0483(9) Uani 1 1 d .
O9 O 0.4475(4) 0.9761(2) 0.67472(12) 0.0392(8) Uani 1 1 d .
O10 O 0.7548(4) 0.9591(2) 0.64182(12) 0.0369(8) Uani 1 1 d .
O1W' O -0.7224(16) -1.0587(10) 0.8687(5) 0.153(4) Uiso 0.50 1 d P
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O6 Cd1 O1 170.63(11) . .
O6 Cd1 O9 96.51(10) . 1_545
O1 Cd1 O9 88.00(11) . 1_545
O6 Cd1 O5 94.75(11) . 1_665
O1 Cd1 O5 92.01(12) . 1_665
O9 Cd1 O5 104.91(9) 1_545 1_665
O6 Cd1 O4 92.61(11) . 1_665
O1 Cd1 O4 85.98(11) . 1_665
O9 Cd1 O4 158.48(9) 1_545 1_665
O5 Cd1 O4 54.77(8) 1_665 1_665
O6 Cd1 O10 84.53(10) . 1_545
O1 Cd1 O10 91.58(11) . 1_545
O9 Cd1 O10 53.85(8) 1_545 1_545
O5 Cd1 O10 158.31(8) 1_665 1_545
O4 Cd1 O10 146.88(8) 1_665 1_545
O6 Cd1 O2 117.51(10) . .
O1 Cd1 O2 53.15(10) . .
O9 Cd1 O2 115.22(11) 1_545 .
O5 Cd1 O2 123.18(9) 1_665 .
O4 Cd1 O2 76.94(10) 1_665 .
O10 Cd1 O2 75.30(8) 1_545 .
O6 Cd1 C42 93.38(12) . 1_665
O1 Cd1 C42 89.63(13) . 1_665
O9 Cd1 C42 132.14(11) 1_545 1_665
O5 Cd1 C42 27.43(9) 1_665 1_665
O4 Cd1 C42 27.36(9) 1_665 1_665
O10 Cd1 C42 173.95(11) 1_545 1_665
O2 Cd1 C42 100.79(11) . 1_665
O6 Cd1 Na1 84.21(8) . 1_545
O1 Cd1 Na1 87.12(9) . 1_545
O9 Cd1 Na1 96.50(7) 1_545 1_545
O5 Cd1 Na1 158.53(7) 1_665 1_545
O4 Cd1 Na1 103.80(7) 1_665 1_545
O10 Cd1 Na1 43.09(6) 1_545 1_545
O2 Cd1 Na1 42.28(7) . 1_545
C42 Cd1 Na1 131.11(9) 1_665 1_545
O6 Cd1 Na2 85.76(8) . 1_665
O1 Cd1 Na2 87.08(8) . 1_665
O9 Cd1 Na2 158.73(8) 1_545 1_665
O5 Cd1 Na2 95.93(7) 1_665 1_665
O4 Cd1 Na2 41.30(7) 1_665 1_665
O10 Cd1 Na2 105.62(6) 1_545 1_665
O2 Cd1 Na2 46.95(9) . 1_665
C42 Cd1 Na2 68.51(9) 1_665 1_665
Na1 Cd1 Na2 62.60(4) 1_545 1_665
O2 Na1 O9 108.77(12) 1_565 1_655
O2 Na1 O10 87.45(11) 1_565 .
O9 Na1 O10 163.73(12) 1_655 .
O2 Na1 O7 80.58(13) 1_565 1_565
O9 Na1 O7 92.40(12) 1_655 1_565
O10 Na1 O7 88.91(11) . 1_565
O2 Na1 Cd1 51.10(8) 1_565 1_565
O9 Na1 Cd1 141.79(10) 1_655 1_565
O10 Na1 Cd1 49.09(7) . 1_565
O7 Na1 Cd1 55.65(8) 1_565 1_565
O2 Na1 Na2 45.43(11) 1_565 1_675
O9 Na1 Na2 83.03(9) 1_655 1_675
O10 Na1 Na2 108.70(9) . 1_675
O7 Na1 Na2 43.82(8) 1_565 1_675
Cd1 Na1 Na2 59.68(4) 1_565 1_675
O4 Na2 O5 153.15(15) . 1_655
O4 Na2 O1W' 107.8(3) . 1_655
O5 Na2 O1W' 77.1(3) 1_655 1_655
O4 Na2 O7 89.09(10) . 1_445
O5 Na2 O7 103.02(12) 1_655 1_445
O1W' Na2 O7 142.0(3) 1_655 1_445
O4 Na2 O2 82.27(12) . 1_445
O5 Na2 O2 123.88(13) 1_655 1_445
O1W' Na2 O2 74.6(3) 1_655 1_445
O7 Na2 O2 74.36(11) 1_445 1_445
O4 Na2 O1W 77.0(2) . 1_655
O5 Na2 O1W 100.4(2) 1_655 1_655
O1W' Na2 O1W 32.2(3) 1_655 1_655
O7 Na2 O1W 151.4(3) 1_445 1_655
O2 Na2 O1W 79.0(3) 1_445 1_655
O4 Na2 Cd1 45.50(8) . 1_445
O5 Na2 Cd1 156.27(10) 1_655 1_445
O1W' Na2 Cd1 115.9(3) 1_655 1_445
O7 Na2 Cd1 54.16(7) 1_445 1_445
O2 Na2 Cd1 49.36(7) 1_445 1_445
O1W Na2 Cd1 100.0(2) 1_655 1_445
O4 Na2 Na1 103.11(9) . 1_435
O5 Na2 Na1 101.89(9) 1_655 1_435
O1W' Na2 Na1 99.9(3) 1_655 1_435
O7 Na2 Na1 42.30(9) 1_445 1_435
O2 Na2 Na1 39.75(8) 1_445 1_435
O1W Na2 Na1 116.4(3) 1_655 1_435
Cd1 Na2 Na1 57.71(4) 1_445 1_435
O6 C1 O7 122.7(4) . .
O6 C1 C2 117.9(4) . .
O7 C1 C2 119.4(4) . .
C7 C2 C3 118.9(4) . .
C7 C2 C1 119.8(4) . .
C3 C2 C1 121.3(3) . .
C4 C3 C2 118.6(4) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C5 C4 C3 122.3(4) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 118.5(4) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C7 C6 C5 119.5(4) . .
C7 C6 O8 116.7(3) . .
C5 C6 O8 123.8(4) . .
C2 C7 C6 122.1(4) . .
C2 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
O8 C8 C9 109.7(3) . .
O8 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
O8 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C14 C9 C10 118.2(4) . .
C14 C9 C8 121.9(4) . .
C10 C9 C8 119.9(4) . .
C9 C10 C11 121.0(4) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 120.9(4) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 117.8(4) . .
C11 C12 C15 120.3(4) . .
C13 C12 C15 121.9(4) . .
C14 C13 C12 121.2(4) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C9 C14 C13 120.9(4) . .
C9 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C20 C15 C16 118.6(4) . .
C20 C15 C12 124.1(4) . .
C16 C15 C12 117.3(4) . .
C17 C16 C15 120.6(5) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C18 C17 C16 120.6(4) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 119.8(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C20 120.4(4) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C15 C20 C19 119.9(4) . .
C15 C20 C21 123.8(3) . .
C19 C20 C21 115.9(4) . .
O10 C21 O9 122.2(4) . .
O10 C21 C20 120.2(3) . .
O9 C21 C20 117.6(3) . .
O1 C22 O2 122.4(5) . .
O1 C22 C23 118.9(5) . .
O2 C22 C23 118.6(4) . .
C24 C23 C27 120.6(4) . .
C24 C23 C22 120.6(4) . .
C27 C23 C22 118.7(4) . .
C25 C24 C23 118.5(4) . .
C25 C24 H24 120.8 . .
C23 C24 H24 120.8 . .
C24 C25 C26 122.2(4) . .
C24 C25 H25 118.9 . .
C26 C25 H25 118.9 . .
C28 C26 C25 118.8(5) . .
C28 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C28 C27 C23 120.0(4) . .
C28 C27 H27 120.0 . .
C23 C27 H27 120.0 . .
O3 C28 C26 124.6(5) . .
O3 C28 C27 115.5(4) . .
C26 C28 C27 119.9(4) . .
O3 C29 C30 109.8(3) . .
O3 C29 H29A 109.7 . .
C30 C29 H29A 109.7 . .
O3 C29 H29B 109.7 . .
C30 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C31 C30 C35 117.3(4) . .
C31 C30 C29 121.5(4) . .
C35 C30 C29 121.2(4) . .
C32 C31 C30 121.7(4) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
C31 C32 C33 121.3(4) . .
C31 C32 H32 119.4 . .
C33 C32 H32 119.4 . .
C34 C33 C32 116.9(4) . .
C34 C33 C36 122.9(4) . .
C32 C33 C36 120.2(4) . .
C35 C34 C33 121.7(4) . .
C35 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
C34 C35 C30 121.2(4) . .
C34 C35 H35 119.4 . .
C30 C35 H35 119.4 . .
C37 C36 C41 117.7(4) . .
C37 C36 C33 118.2(5) . .
C41 C36 C33 124.1(4) . .
C38 C37 C36 121.2(5) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C39 C38 C37 120.7(5) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C38 C39 C40 119.4(5) . .
C38 C39 H39 120.3 . .
C40 C39 H39 120.3 . .
C41 C40 C39 120.4(5) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C40 C41 C36 120.5(4) . .
C40 C41 C42 117.8(4) . .
C36 C41 C42 121.6(4) . .
O4 C42 O5 121.5(4) . .
O4 C42 C41 119.7(3) . .
O5 C42 C41 118.7(4) . .
O4 C42 Cd1 62.7(2) . 1_445
O5 C42 Cd1 58.9(2) . 1_445
C41 C42 Cd1 177.5(3) . 1_445
C22 O1 Cd1 99.7(3) . .
C22 O2 Na1 135.1(3) . 1_545
C22 O2 Na2 127.6(3) . 1_665
Na1 O2 Na2 94.82(14) 1_545 1_665
C22 O2 Cd1 84.7(3) . .
Na1 O2 Cd1 86.61(10) 1_545 .
Na2 O2 Cd1 83.68(11) 1_665 .
O1W' O1W Na2 59.4(6) . 1_455
C28 O3 C29 117.2(3) . .
C42 O4 Na2 172.2(3) . .
C42 O4 Cd1 89.9(2) . 1_445
Na2 O4 Cd1 93.19(11) . 1_445
C42 O5 Na2 147.0(3) . 1_455
C42 O5 Cd1 93.7(2) . 1_445
Na2 O5 Cd1 115.32(13) 1_455 1_445
C1 O6 Cd1 106.3(3) . .
C1 O7 Na1 124.9(3) . 1_545
C1 O7 Na2 132.5(3) . 1_665
Na1 O7 Na2 93.88(12) 1_545 1_665
C6 O8 C8 117.1(3) . .
C21 O9 Na1 129.4(2) . 1_455
C21 O9 Cd1 96.6(2) . 1_565
Na1 O9 Cd1 133.97(13) 1_455 1_565
C21 O10 Na1 169.1(3) . .
C21 O10 Cd1 87.3(2) . 1_565
Na1 O10 Cd1 87.82(9) . 1_565
O1W O1W' Na2 88.4(6) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.249(3) .
Cd1 O1 2.294(3) .
Cd1 O9 2.321(2) 1_545
Cd1 O5 2.352(3) 1_665
Cd1 O4 2.437(3) 1_665
Cd1 O10 2.526(3) 1_545
Cd1 O2 2.605(3) .
Cd1 C42 2.742(4) 1_665
Cd1 Na1 3.3407(15) 1_545
Cd1 Na2 3.4113(15) 1_665
Na1 O2 2.252(3) 1_565
Na1 O9 2.279(3) 1_655
Na1 O10 2.284(3) .
Na1 O7 2.367(4) 1_565
Na1 Cd1 3.3407(15) 1_565
Na1 Na2 3.508(3) 1_675
Na2 O4 2.255(3) .
Na2 O5 2.277(3) 1_655
Na2 O1W' 2.387(11) 1_655
Na2 O7 2.435(3) 1_445
Na2 O2 2.508(4) 1_445
Na2 O1W 2.772(10) 1_655
Na2 Cd1 3.4113(15) 1_445
Na2 Na1 3.508(2) 1_435
C1 O6 1.259(4) .
C1 O7 1.266(5) .
C1 C2 1.504(6) .
C2 C7 1.370(5) .
C2 C3 1.393(5) .
C3 C4 1.379(6) .
C3 H3 0.9300 .
C4 C5 1.374(5) .
C4 H4 0.9300 .
C5 C6 1.384(5) .
C5 H5 0.9300 .
C6 C7 1.372(6) .
C6 O8 1.387(4) .
C7 H7 0.9300 .
C8 O8 1.424(5) .
C8 C9 1.502(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.374(5) .
C9 C10 1.385(6) .
C10 C11 1.390(5) .
C10 H10 0.9300 .
C11 C12 1.370(5) .
C11 H11 0.9300 .
C12 C13 1.398(5) .
C12 C15 1.495(5) .
C13 C14 1.376(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.376(6) .
C15 C16 1.399(5) .
C16 C17 1.393(6) .
C16 H16 0.9300 .
C17 C18 1.357(6) .
C17 H17 0.9300 .
C18 C19 1.376(6) .
C18 H18 0.9300 .
C19 C20 1.411(5) .
C19 H19 0.9300 .
C20 C21 1.498(5) .
C21 O10 1.252(4) .
C21 O9 1.264(4) .
C22 O1 1.247(5) .
C22 O2 1.273(5) .
C22 C23 1.511(6) .
C23 C24 1.376(5) .
C23 C27 1.385(6) .
C24 C25 1.362(6) .
C24 H24 0.9300 .
C25 C26 1.385(6) .
C25 H25 0.9300 .
C26 C28 1.375(6) .
C26 H26 0.9300 .
C27 C28 1.377(6) .
C27 H27 0.9300 .
C28 O3 1.372(5) .
C29 O3 1.415(5) .
C29 C30 1.493(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.381(6) .
C30 C35 1.394(5) .
C31 C32 1.373(6) .
C31 H31 0.9300 .
C32 C33 1.397(5) .
C32 H32 0.9300 .
C33 C34 1.389(5) .
C33 C36 1.488(6) .
C34 C35 1.374(6) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.387(6) .
C36 C41 1.409(6) .
C37 C38 1.380(7) .
C37 H37 0.9300 .
C38 C39 1.368(8) .
C38 H38 0.9300 .
C39 C40 1.388(7) .
C39 H39 0.9300 .
C40 C41 1.379(6) .
C40 H40 0.9300 .
C41 C42 1.503(6) .
C42 O4 1.260(4) .
C42 O5 1.266(4) .
C42 Cd1 2.742(4) 1_445
O2 Na1 2.252(3) 1_545
O2 Na2 2.508(4) 1_665
O1W O1W' 1.476(13) .
O1W Na2 2.772(10) 1_455
O4 Cd1 2.437(3) 1_445
O5 Na2 2.277(3) 1_455
O5 Cd1 2.352(3) 1_445
O7 Na1 2.367(4) 1_545
O7 Na2 2.435(3) 1_665
O9 Na1 2.279(3) 1_455
O9 Cd1 2.321(2) 1_565
O10 Cd1 2.526(3) 1_565
O1W' Na2 2.387(11) 1_455
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
O6 C1 C2 C7 -8.7(6) . .
O7 C1 C2 C7 172.1(4) . .
O6 C1 C2 C3 170.2(4) . .
O7 C1 C2 C3 -9.0(6) . .
C7 C2 C3 C4 0.6(6) . .
C1 C2 C3 C4 -178.3(4) . .
C2 C3 C4 C5 -2.0(7) . .
C3 C4 C5 C6 1.2(7) . .
C4 C5 C6 C7 1.2(7) . .
C4 C5 C6 O8 -178.8(4) . .
C3 C2 C7 C6 1.8(6) . .
C1 C2 C7 C6 -179.3(4) . .
C5 C6 C7 C2 -2.7(7) . .
O8 C6 C7 C2 177.4(4) . .
O8 C8 C9 C14 51.5(6) . .
O8 C8 C9 C10 -131.4(5) . .
C14 C9 C10 C11 2.1(7) . .
C8 C9 C10 C11 -175.2(5) . .
C9 C10 C11 C12 -0.5(8) . .
C10 C11 C12 C13 -0.4(7) . .
C10 C11 C12 C15 179.7(4) . .
C11 C12 C13 C14 -0.3(7) . .
C15 C12 C13 C14 179.5(4) . .
C10 C9 C14 C13 -2.8(7) . .
C8 C9 C14 C13 174.4(4) . .
C12 C13 C14 C9 2.0(7) . .
C11 C12 C15 C20 -136.8(5) . .
C13 C12 C15 C20 43.4(7) . .
C11 C12 C15 C16 44.4(6) . .
C13 C12 C15 C16 -135.5(5) . .
C20 C15 C16 C17 1.4(7) . .
C12 C15 C16 C17 -179.6(4) . .
C15 C16 C17 C18 -1.9(7) . .
C16 C17 C18 C19 1.0(7) . .
C17 C18 C19 C20 0.4(7) . .
C16 C15 C20 C19 -0.1(6) . .
C12 C15 C20 C19 -178.9(4) . .
C16 C15 C20 C21 -172.6(4) . .
C12 C15 C20 C21 8.6(7) . .
C18 C19 C20 C15 -0.9(6) . .
C18 C19 C20 C21 172.2(4) . .
C15 C20 C21 O10 41.8(6) . .
C19 C20 C21 O10 -131.0(4) . .
C15 C20 C21 O9 -140.3(4) . .
C19 C20 C21 O9 46.9(5) . .
O1 C22 C23 C24 172.7(4) . .
O2 C22 C23 C24 -7.7(6) . .
O1 C22 C23 C27 -5.2(6) . .
O2 C22 C23 C27 174.4(4) . .
C27 C23 C24 C25 2.0(7) . .
C22 C23 C24 C25 -175.9(4) . .
C23 C24 C25 C26 -2.0(7) . .
C24 C25 C26 C28 0.3(7) . .
C24 C23 C27 C28 -0.3(7) . .
C22 C23 C27 C28 177.6(4) . .
C25 C26 C28 O3 -178.0(4) . .
C25 C26 C28 C27 1.4(7) . .
C23 C27 C28 O3 178.0(4) . .
C23 C27 C28 C26 -1.4(7) . .
O3 C29 C30 C31 -122.8(5) . .
O3 C29 C30 C35 59.4(6) . .
C35 C30 C31 C32 0.5(7) . .
C29 C30 C31 C32 -177.3(5) . .
C30 C31 C32 C33 -0.1(8) . .
C31 C32 C33 C34 -0.3(7) . .
C31 C32 C33 C36 -179.8(5) . .
C32 C33 C34 C35 0.4(7) . .
C36 C33 C34 C35 179.9(5) . .
C33 C34 C35 C30 0.0(7) . .
C31 C30 C35 C34 -0.4(7) . .
C29 C30 C35 C34 177.4(5) . .
C34 C33 C36 C37 -135.9(5) . .
C32 C33 C36 C37 43.6(6) . .
C34 C33 C36 C41 44.3(7) . .
C32 C33 C36 C41 -136.2(5) . .
C41 C36 C37 C38 1.0(7) . .
C33 C36 C37 C38 -178.8(4) . .
C36 C37 C38 C39 0.4(9) . .
C37 C38 C39 C40 -1.8(9) . .
C38 C39 C40 C41 1.8(8) . .
C39 C40 C41 C36 -0.4(7) . .
C39 C40 C41 C42 178.5(4) . .
C37 C36 C41 C40 -1.0(7) . .
C33 C36 C41 C40 178.8(4) . .
C37 C36 C41 C42 -179.8(4) . .
C33 C36 C41 C42 0.0(7) . .
C40 C41 C42 O4 -128.4(4) . .
C36 C41 C42 O4 50.4(6) . .
C40 C41 C42 O5 49.2(6) . .
C36 C41 C42 O5 -132.0(5) . .
C40 C41 C42 Cd1 62(8) . 1_445
C36 C41 C42 Cd1 -119(8) . 1_445
O2 C22 O1 Cd1 2.0(5) . .
C23 C22 O1 Cd1 -178.4(3) . .
O6 Cd1 O1 C22 3.9(9) . .
O9 Cd1 O1 C22 123.0(3) 1_545 .
O5 Cd1 O1 C22 -132.2(3) 1_665 .
O4 Cd1 O1 C22 -77.7(3) 1_665 .
O10 Cd1 O1 C22 69.2(3) 1_545 .
O2 Cd1 O1 C22 -1.0(3) . .
C42 Cd1 O1 C22 -104.9(3) 1_665 .
Na1 Cd1 O1 C22 26.3(3) 1_545 .
Na2 Cd1 O1 C22 -36.3(3) 1_665 .
O1 C22 O2 Na1 -81.5(6) . 1_545
C23 C22 O2 Na1 98.9(4) . 1_545
O1 C22 O2 Na2 76.0(5) . 1_665
C23 C22 O2 Na2 -103.6(5) . 1_665
O1 C22 O2 Cd1 -1.7(4) . .
C23 C22 O2 Cd1 178.6(4) . .
O6 Cd1 O2 C22 -178.1(2) . .
O1 Cd1 O2 C22 1.0(2) . .
O9 Cd1 O2 C22 -65.3(3) 1_545 .
O5 Cd1 O2 C22 65.0(3) 1_665 .
O4 Cd1 O2 C22 95.8(3) 1_665 .
O10 Cd1 O2 C22 -102.4(3) 1_545 .
C42 Cd1 O2 C22 82.3(3) 1_665 .
Na1 Cd1 O2 C22 -136.0(3) 1_545 .
Na2 Cd1 O2 C22 128.8(3) 1_665 .
O6 Cd1 O2 Na1 -42.14(15) . 1_545
O1 Cd1 O2 Na1 136.95(18) . 1_545
O9 Cd1 O2 Na1 70.61(14) 1_545 1_545
O5 Cd1 O2 Na1 -159.01(11) 1_665 1_545
O4 Cd1 O2 Na1 -128.24(13) 1_665 1_545
O10 Cd1 O2 Na1 33.52(11) 1_545 1_545
C42 Cd1 O2 Na1 -141.74(13) 1_665 1_545
Na2 Cd1 O2 Na1 -95.23(13) 1_665 1_545
O6 Cd1 O2 Na2 53.10(13) . 1_665
O1 Cd1 O2 Na2 -127.81(15) . 1_665
O9 Cd1 O2 Na2 165.85(9) 1_545 1_665
O5 Cd1 O2 Na2 -63.77(14) 1_665 1_665
O4 Cd1 O2 Na2 -33.00(10) 1_665 1_665
O10 Cd1 O2 Na2 128.76(11) 1_545 1_665
C42 Cd1 O2 Na2 -46.51(13) 1_665 1_665
Na1 Cd1 O2 Na2 95.23(13) 1_545 1_665
C26 C28 O3 C29 7.6(7) . .
C27 C28 O3 C29 -171.9(4) . .
C30 C29 O3 C28 173.4(4) . .
O5 C42 O4 Na2 116.6(18) . .
C41 C42 O4 Na2 -66(2) . .
Cd1 C42 O4 Na2 113.6(19) 1_445 .
O5 C42 O4 Cd1 3.0(4) . 1_445
C41 C42 O4 Cd1 -179.5(4) . 1_445
O5 Na2 O4 C42 41(2) 1_655 .
O1W' Na2 O4 C42 137.6(19) 1_655 .
O7 Na2 O4 C42 -77.0(19) 1_445 .
O2 Na2 O4 C42 -151.4(19) 1_445 .
O1W Na2 O4 C42 128.2(19) 1_655 .
Cd1 Na2 O4 C42 -113.4(19) 1_445 .
Na1 Na2 O4 C42 -117.3(19) 1_435 .
O5 Na2 O4 Cd1 154.2(3) 1_655 1_445
O1W' Na2 O4 Cd1 -109.1(3) 1_655 1_445
O7 Na2 O4 Cd1 36.34(12) 1_445 1_445
O2 Na2 O4 Cd1 -38.00(10) 1_445 1_445
O1W Na2 O4 Cd1 -118.4(3) 1_655 1_445
Na1 Na2 O4 Cd1 -3.91(11) 1_435 1_445
O4 C42 O5 Na2 149.2(4) . 1_455
C41 C42 O5 Na2 -28.3(8) . 1_455
Cd1 C42 O5 Na2 152.3(6) 1_445 1_455
O4 C42 O5 Cd1 -3.1(4) . 1_445
C41 C42 O5 Cd1 179.4(4) . 1_445
O7 C1 O6 Cd1 -5.5(5) . .
C2 C1 O6 Cd1 175.4(3) . .
O1 Cd1 O6 C1 -6.9(9) . .
O9 Cd1 O6 C1 -125.3(3) 1_545 .
O5 Cd1 O6 C1 129.1(3) 1_665 .
O4 Cd1 O6 C1 74.3(3) 1_665 .
O10 Cd1 O6 C1 -72.7(3) 1_545 .
O2 Cd1 O6 C1 -2.4(3) . .
C42 Cd1 O6 C1 101.6(3) 1_665 .
Na1 Cd1 O6 C1 -29.4(2) 1_545 .
Na2 Cd1 O6 C1 33.5(2) 1_665 .
O6 C1 O7 Na1 74.8(5) . 1_545
C2 C1 O7 Na1 -106.0(4) . 1_545
O6 C1 O7 Na2 -63.8(6) . 1_665
C2 C1 O7 Na2 115.4(4) . 1_665
C7 C6 O8 C8 176.9(4) . .
C5 C6 O8 C8 -3.1(6) . .
C9 C8 O8 C6 -176.7(4) . .
O10 C21 O9 Na1 -178.4(3) . 1_455
C20 C21 O9 Na1 3.7(5) . 1_455
O10 C21 O9 Cd1 -0.5(4) . 1_565
C20 C21 O9 Cd1 -178.4(3) . 1_565
O9 C21 O10 Na1 64.3(16) . .
C20 C21 O10 Na1 -117.9(14) . .
O9 C21 O10 Cd1 0.5(4) . 1_565
C20 C21 O10 Cd1 178.3(3) . 1_565
O2 Na1 O10 C21 -26.3(15) 1_565 .
O9 Na1 O10 C21 158.3(14) 1_655 .
O7 Na1 O10 C21 -106.9(15) 1_565 .
Cd1 Na1 O10 C21 -63.8(15) 1_565 .
Na2 Na1 O10 C21 -67.1(15) 1_675 .
O2 Na1 O10 Cd1 37.53(12) 1_565 1_565
O9 Na1 O10 Cd1 -137.9(5) 1_655 1_565
O7 Na1 O10 Cd1 -43.09(10) 1_565 1_565
Na2 Na1 O10 Cd1 -3.29(10) 1_675 1_565
