#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209757.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_7209757
loop_
_publ_author_name
'Wang, Wei'
'Kan, Wei-Qiu'
'Yang, Jin'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of coordination polymers assembled from d10 metals and a new
 multidentate N-donor ligand: syntheses, structures, and photoluminescent
 properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3824
_journal_paper_doi               10.1039/c3ce40119g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C92 H73.60 Cd4 Cl2 N18 Na0.40 O26'
_chemical_formula_sum            'C92 H73.6 Cd4 Cl2 N18 Na0.4 O26'
_chemical_formula_weight         2376.98
_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                91.390(3)
_cell_angle_beta                 98.373(3)
_cell_angle_gamma                90.423(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1297(4)
_cell_length_b                   13.0897(4)
_cell_length_c                   14.3302(6)
_cell_measurement_reflns_used    7013
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2220
_cell_measurement_theta_min      2.8066
_cell_volume                     2250.21(14)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.8455
_exptl_absorpt_correction_T_min  0.7731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8196
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0374
_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)+(0.0408P)²+2.9728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                6762
_reflns_number_total             8196
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40119g.txt
_cod_data_source_block           compound-1
_cod_original_sg_symbol_H-M      'p -1'
_cod_original_formula_sum        'C92 H73.60 Cd4 Cl2 N18 Na0.40 O26'
_cod_database_code               7209757
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 0.19817(2) -0.07401(2) 0.673992(19) 0.02753(9) Uani 1 1 d .
Cd2 Cd 0.06513(2) 0.23006(2) 0.72209(2) 0.03096(10) Uani 1 1 d .
Na1 Na 0.0000 0.5000 0.5000 0.0566(19) Uani 0.40 2 d SPD
C1 C 0.9291(3) 0.4179(3) 1.0139(3) 0.0294(9) Uani 1 1 d .
C2 C 1.0176(3) 0.4468(3) 1.0842(3) 0.0293(9) Uani 1 1 d .
C3 C 1.0881(3) 0.5285(3) 1.0707(3) 0.0281(9) Uani 1 1 d .
C4 C 0.8545(3) 0.3287(3) 1.0274(3) 0.0354(10) Uani 1 1 d .
H4A H 0.8589 0.2765 0.9790 0.042 Uiso 1 1 calc R
H4B H 0.8776 0.2991 1.0885 0.042 Uiso 1 1 calc R
C5 C 0.6592(3) 0.2938(3) 1.0220(3) 0.0313(9) Uani 1 1 d .
C6 C 0.6767(4) 0.1961(3) 1.0571(3) 0.0379(10) Uani 1 1 d .
H6 H 0.7481 0.1748 1.0807 0.045 Uiso 1 1 calc R
C7 C 0.5862(4) 0.1314(3) 1.0560(3) 0.0427(11) Uani 1 1 d .
H7 H 0.5970 0.0671 1.0818 0.051 Uiso 1 1 calc R
C8 C 0.4804(4) 0.1593(3) 1.0180(3) 0.0385(10) Uani 1 1 d .
H8 H 0.4205 0.1143 1.0169 0.046 Uiso 1 1 calc R
C9 C 0.4652(3) 0.2559(3) 0.9814(3) 0.0307(9) Uani 1 1 d .
C10 C 0.5532(3) 0.3232(3) 0.9839(3) 0.0318(9) Uani 1 1 d .
H10 H 0.5415 0.3883 0.9599 0.038 Uiso 1 1 calc R
C11 C 0.3012(4) 0.3727(4) 0.9426(3) 0.0473(12) Uani 1 1 d .
H11 H 0.3260 0.4264 0.9841 0.057 Uiso 1 1 calc R
C12 C 0.2924(4) 0.2287(3) 0.8675(3) 0.0382(10) Uani 1 1 d .
H12 H 0.3089 0.1638 0.8461 0.046 Uiso 1 1 calc R
C13 C 1.0450(3) 0.3853(3) 1.1720(3) 0.0327(9) Uani 1 1 d .
H13A H 1.0854 0.4265 1.2231 0.039 Uiso 1 1 calc R
H13B H 0.9778 0.3582 1.1921 0.039 Uiso 1 1 calc R
C14 C 1.1768(4) 0.2518(3) 1.2123(3) 0.0335(10) Uani 1 1 d .
C15 C 1.2735(4) 0.2106(3) 1.1870(3) 0.0450(12) Uani 1 1 d .
H15 H 1.2912 0.2198 1.1268 0.054 Uiso 1 1 calc R
C16 C 1.3432(4) 0.1558(4) 1.2516(4) 0.0498(12) Uani 1 1 d .
H16 H 1.4091 0.1295 1.2354 0.060 Uiso 1 1 calc R
C17 C 1.3157(4) 0.1400(3) 1.3398(3) 0.0460(12) Uani 1 1 d .
H17 H 1.3629 0.1037 1.3838 0.055 Uiso 1 1 calc R
C18 C 1.2186(4) 0.1781(3) 1.3620(3) 0.0369(10) Uani 1 1 d .
C19 C 1.1467(4) 0.2355(3) 1.2991(3) 0.0355(10) Uani 1 1 d .
H19 H 1.0809 0.2616 1.3156 0.043 Uiso 1 1 calc R
C20 C 1.1712(4) 0.2179(3) 1.5240(3) 0.0393(10) Uani 1 1 d .
H20 H 1.1767 0.2887 1.5228 0.047 Uiso 1 1 calc R
C21 C 1.1665(5) 0.0596(3) 1.4832(3) 0.0494(13) Uani 1 1 d .
H21 H 1.1684 -0.0005 1.4476 0.059 Uiso 1 1 calc R
C22 C 1.1805(3) 0.5622(3) 1.1482(3) 0.0325(9) Uani 1 1 d .
H22A H 1.2086 0.6291 1.1350 0.039 Uiso 1 1 calc R
H22B H 1.1525 0.5665 1.2082 0.039 Uiso 1 1 calc R
C23 C 1.3712(3) 0.5159(3) 1.1996(3) 0.0298(9) Uani 1 1 d .
C24 C 1.3981(4) 0.6111(3) 1.2404(3) 0.0403(11) Uani 1 1 d .
H24 H 1.3438 0.6608 1.2405 0.048 Uiso 1 1 calc R
C25 C 1.5066(4) 0.6318(3) 1.2810(3) 0.0475(12) Uani 1 1 d .
H25 H 1.5245 0.6966 1.3071 0.057 Uiso 1 1 calc R
C26 C 1.5888(4) 0.5603(3) 1.2841(3) 0.0432(11) Uani 1 1 d .
H26 H 1.6617 0.5760 1.3108 0.052 Uiso 1 1 calc R
C27 C 1.5598(3) 0.4639(3) 1.2463(3) 0.0324(9) Uani 1 1 d .
C28 C 1.4530(3) 0.4408(3) 1.2034(3) 0.0316(9) Uani 1 1 d .
H28 H 1.4355 0.3759 1.1772 0.038 Uiso 1 1 calc R
C29 C 1.7514(4) 0.3963(3) 1.2467(3) 0.0428(11) Uani 1 1 d .
H29 H 1.7837 0.4569 1.2307 0.051 Uiso 1 1 calc R
C30 C 1.6326(4) 0.2863(3) 1.2801(3) 0.0373(10) Uani 1 1 d .
H30 H 1.5666 0.2556 1.2915 0.045 Uiso 1 1 calc R
C31 C -0.1524(3) 0.1802(3) 0.7068(3) 0.0341(10) Uani 1 1 d .
C32 C -0.2721(3) 0.1473(3) 0.7017(3) 0.0330(9) Uani 1 1 d .
C33 C -0.3143(4) 0.1275(3) 0.7842(3) 0.0383(10) Uani 1 1 d .
H33 H -0.2706 0.1393 0.8424 0.046 Uiso 1 1 calc R
C34 C -0.4224(4) 0.0899(3) 0.7793(3) 0.0391(10) Uani 1 1 d .
H34 H -0.4516 0.0781 0.8346 0.047 Uiso 1 1 calc R
C35 C -0.4872(3) 0.0697(3) 0.6926(3) 0.0341(10) Uani 1 1 d .
C36 C -0.4458(4) 0.0941(3) 0.6100(3) 0.0375(10) Uani 1 1 d .
H36 H -0.4899 0.0839 0.5517 0.045 Uiso 1 1 calc R
C37 C -0.3381(4) 0.1338(3) 0.6152(3) 0.0360(10) Uani 1 1 d .
H37 H -0.3106 0.1513 0.5603 0.043 Uiso 1 1 calc R
C38 C -0.5969(4) 0.0149(3) 0.6877(3) 0.0361(10) Uani 1 1 d .
C40 C 0.0821(3) -0.0112(3) 0.8202(3) 0.0304(9) Uani 1 1 d .
C41 C 0.0401(4) 0.0878(3) 0.9635(3) 0.0407(11) Uani 1 1 d .
H41 H 0.0664 0.1471 0.9394 0.049 Uiso 1 1 calc R
C42 C 0.0383(3) -0.0038(3) 0.9126(3) 0.0311(9) Uani 1 1 d .
C43 C -0.0026(4) -0.0906(3) 0.9500(3) 0.0385(10) Uani 1 1 d .
H43 H -0.0048 -0.1522 0.9161 0.046 Uiso 1 1 calc R
C44 C 0.2727(14) 0.5190(13) 0.4566(11) 0.178(5) Uani 1 1 d U
C45 C 0.4381(8) 0.4185(6) 0.4644(6) 0.104(2) Uani 1 1 d U
H45 H 0.3943 0.3634 0.4385 0.125 Uiso 1 1 calc R
C46 C 0.3875(8) 0.5104(7) 0.4765(6) 0.105(2) Uani 1 1 d U
C47 C 0.4545(7) 0.5950(7) 0.5124(6) 0.107(3) Uani 1 1 d U
H47 H 0.4233 0.6589 0.5194 0.128 Uiso 1 1 calc R
N1 N 0.3571(3) 0.2845(3) 0.9354(2) 0.0339(8) Uani 1 1 d .
N2 N 0.2035(3) 0.2800(3) 0.8369(3) 0.0403(9) Uani 1 1 d .
N3 N 0.2087(3) 0.3732(3) 0.8844(3) 0.0490(10) Uani 1 1 d .
N4 N 1.1861(3) 0.1547(3) 1.4520(2) 0.0390(9) Uani 1 1 d .
N5 N 1.1479(3) 0.1672(3) 1.5957(2) 0.0358(8) Uani 1 1 d .
N6 N 1.1448(3) 0.0645(3) 1.5695(2) 0.0420(9) Uani 1 1 d .
N7 N 1.6423(3) 0.3850(2) 1.2548(3) 0.0349(8) Uani 1 1 d .
N8 N 1.7281(3) 0.2404(3) 1.2862(3) 0.0365(8) Uani 1 1 d .
N9 N 1.8058(3) 0.3115(3) 1.2641(3) 0.0452(10) Uani 1 1 d .
O1 O 0.7418(2) 0.3657(2) 1.0215(2) 0.0384(7) Uani 1 1 d .
O2 O 1.1134(3) 0.3042(2) 1.1433(2) 0.0409(7) Uani 1 1 d .
O1W O 0.0982(3) -0.1716(2) 0.5542(2) 0.0528(9) Uani 1 1 d .
O3 O 1.2692(2) 0.4877(2) 1.1525(2) 0.0354(7) Uani 1 1 d .
O4 O -0.1031(2) 0.2210(2) 0.7814(2) 0.0426(8) Uani 1 1 d .
O5 O -0.1040(2) 0.1633(2) 0.6358(2) 0.0420(7) Uani 1 1 d .
O6 O -0.6315(3) -0.0370(3) 0.6150(2) 0.0543(9) Uani 1 1 d .
O7 O -0.6483(3) 0.0203(2) 0.7574(2) 0.0444(8) Uani 1 1 d .
O8 O 0.0980(3) -0.0989(2) 0.7888(2) 0.0464(8) Uani 1 1 d .
O9 O 0.1074(3) 0.0674(2) 0.7808(2) 0.0427(8) Uani 1 1 d .
O10 O 0.2031(9) 0.4452(7) 0.4354(7) 0.218(4) Uani 1 1 d .
O11 O 0.2517(15) 0.6177(14) 0.5037(14) 0.182(6) Uani 0.50 1 d PU
Cl1 Cl 0.04995(14) 0.41136(9) 0.65813(10) 0.0652(4) Uani 1 1 d .
O11' O 0.2189(12) 0.6038(10) 0.4222(10) 0.131(4) Uani 0.50 1 d PU
O2W O -0.0355(6) 0.3661(5) 0.4428(5) 0.155(3) Uani 1 1 d DU
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'
Cl Cl 0.1484 0.1585 '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
O8 Cd1 O1W 100.43(12) . .
O8 Cd1 O7 100.50(12) . 1_655
O1W Cd1 O7 158.15(12) . 1_655
O8 Cd1 O6 153.08(12) . 1_655
O1W Cd1 O6 103.49(12) . 1_655
O7 Cd1 O6 54.73(11) 1_655 1_655
O8 Cd1 N8 84.40(12) . 2_757
O1W Cd1 N8 80.04(12) . 2_757
O7 Cd1 N8 95.84(11) 1_655 2_757
O6 Cd1 N8 87.73(13) 1_655 2_757
O8 Cd1 N6 117.30(13) . 1_454
O1W Cd1 N6 83.28(12) . 1_454
O7 Cd1 N6 92.65(12) 1_655 1_454
O6 Cd1 N6 77.94(14) 1_655 1_454
N8 Cd1 N6 154.81(13) 2_757 1_454
O8 Cd1 C38 127.63(13) . 1_655
O1W Cd1 C38 130.83(14) . 1_655
O7 Cd1 C38 27.47(12) 1_655 1_655
O6 Cd1 C38 27.35(12) 1_655 1_655
N8 Cd1 C38 93.55(12) 2_757 1_655
N6 Cd1 C38 83.21(13) 1_454 1_655
N2 Cd2 O4 110.34(12) . .
N2 Cd2 N5 107.31(13) . 1_454
O4 Cd2 N5 139.99(11) . 1_454
N2 Cd2 O9 83.27(12) . .
O4 Cd2 O9 88.72(11) . .
N5 Cd2 O9 82.64(11) 1_454 .
N2 Cd2 O5 164.62(13) . .
O4 Cd2 O5 55.69(10) . .
N5 Cd2 O5 85.14(12) 1_454 .
O9 Cd2 O5 89.62(11) . .
N2 Cd2 Cl1 91.05(10) . .
O4 Cd2 Cl1 99.16(9) . .
N5 Cd2 Cl1 93.14(9) 1_454 .
O9 Cd2 Cl1 171.54(9) . .
O5 Cd2 Cl1 97.35(8) . .
N2 Cd2 C31 137.65(14) . .
O4 Cd2 C31 27.70(12) . .
N5 Cd2 C31 112.73(13) 1_454 .
O9 Cd2 C31 88.58(12) . .
O5 Cd2 C31 28.00(11) . .
Cl1 Cd2 C31 99.83(9) . .
O2W Na1 O2W 180.0(4) . 2_566
O2W Na1 Cl1 92.4(2) . 2_566
O2W Na1 Cl1 87.6(2) 2_566 2_566
O2W Na1 Cl1 87.6(2) . .
O2W Na1 Cl1 92.4(2) 2_566 .
Cl1 Na1 Cl1 180.00(3) 2_566 .
O2W Na1 O10 102.2(3) . 2_566
O2W Na1 O10 77.8(3) 2_566 2_566
Cl1 Na1 O10 93.7(2) 2_566 2_566
Cl1 Na1 O10 86.3(2) . 2_566
O2W Na1 O10 77.8(3) . .
O2W Na1 O10 102.2(3) 2_566 .
Cl1 Na1 O10 86.3(2) 2_566 .
Cl1 Na1 O10 93.7(2) . .
O10 Na1 O10 180.000(1) 2_566 .
C2 C1 C3 119.4(4) . 2_767
C2 C1 C4 120.7(3) . .
C3 C1 C4 119.9(4) 2_767 .
C3 C2 C1 120.5(3) . .
C3 C2 C13 118.4(3) . .
C1 C2 C13 120.9(4) . .
C2 C3 C1 120.0(4) . 2_767
C2 C3 C22 120.3(3) . .
C1 C3 C22 119.6(4) 2_767 .
O1 C4 C1 107.9(3) . .
O1 C4 H4A 110.1 . .
C1 C4 H4A 110.1 . .
O1 C4 H4B 110.1 . .
C1 C4 H4B 110.1 . .
H4A C4 H4B 108.4 . .
O1 C5 C10 115.8(3) . .
O1 C5 C6 124.2(4) . .
C10 C5 C6 120.0(4) . .
C7 C6 C5 118.7(4) . .
C7 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
C8 C7 C6 121.9(4) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C7 C8 C9 118.4(4) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C10 C9 C8 121.1(4) . .
C10 C9 N1 119.3(4) . .
C8 C9 N1 119.6(4) . .
C9 C10 C5 119.8(4) . .
C9 C10 H10 120.1 . .
C5 C10 H10 120.1 . .
N3 C11 N1 111.7(4) . .
N3 C11 H11 124.1 . .
N1 C11 H11 124.1 . .
N2 C12 N1 109.5(4) . .
N2 C12 H12 125.3 . .
N1 C12 H12 125.3 . .
O2 C13 C2 103.6(3) . .
O2 C13 H13A 111.0 . .
C2 C13 H13A 111.0 . .
O2 C13 H13B 111.0 . .
C2 C13 H13B 111.0 . .
H13A C13 H13B 109.0 . .
O2 C14 C19 123.7(4) . .
O2 C14 C15 115.1(4) . .
C19 C14 C15 121.1(4) . .
C16 C15 C14 119.7(4) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C17 C16 C15 120.2(5) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C18 C17 C16 119.2(4) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 122.3(4) . .
C17 C18 N4 118.9(4) . .
C19 C18 N4 118.7(4) . .
C14 C19 C18 117.5(4) . .
C14 C19 H19 121.3 . .
C18 C19 H19 121.3 . .
N5 C20 N4 111.2(4) . .
N5 C20 H20 124.4 . .
N4 C20 H20 124.4 . .
N6 C21 N4 110.8(4) . .
N6 C21 H21 124.6 . .
N4 C21 H21 124.6 . .
O3 C22 C3 108.3(3) . .
O3 C22 H22A 110.0 . .
C3 C22 H22A 110.0 . .
O3 C22 H22B 110.0 . .
C3 C22 H22B 110.0 . .
H22A C22 H22B 108.4 . .
O3 C23 C24 125.2(4) . .
O3 C23 C28 115.3(3) . .
C24 C23 C28 119.5(4) . .
C23 C24 C25 119.4(4) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 122.3(4) . .
C26 C25 H25 118.9 . .
C24 C25 H25 118.9 . .
C25 C26 C27 117.8(4) . .
C25 C26 H26 121.1 . .
C27 C26 H26 121.1 . .
C28 C27 C26 121.6(4) . .
C28 C27 N7 119.3(4) . .
C26 C27 N7 119.1(4) . .
C27 C28 C23 119.3(4) . .
C27 C28 H28 120.4 . .
C23 C28 H28 120.4 . .
N9 C29 N7 111.5(4) . .
N9 C29 H29 124.2 . .
N7 C29 H29 124.2 . .
N8 C30 N7 110.9(4) . .
N8 C30 H30 124.6 . .
N7 C30 H30 124.6 . .
O4 C31 O5 122.1(4) . .
O4 C31 C32 119.4(4) . .
O5 C31 C32 118.4(4) . .
O4 C31 Cd2 59.7(2) . .
O5 C31 Cd2 62.4(2) . .
C32 C31 Cd2 176.8(3) . .
C37 C32 C33 120.5(4) . .
C37 C32 C31 120.1(4) . .
C33 C32 C31 119.4(4) . .
C32 C33 C34 119.5(4) . .
C32 C33 H33 120.3 . .
C34 C33 H33 120.3 . .
C35 C34 C33 120.6(4) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C34 C35 C36 119.4(4) . .
C34 C35 C38 120.1(4) . .
C36 C35 C38 120.3(4) . .
C35 C36 C37 119.8(4) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C32 C37 C36 120.0(4) . .
C32 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
O6 C38 O7 122.7(4) . .
O6 C38 C35 118.2(4) . .
O7 C38 C35 119.0(4) . .
O6 C38 Cd1 61.8(2) . 1_455
O7 C38 Cd1 61.2(2) . 1_455
C35 C38 Cd1 176.5(3) . 1_455
O9 C40 O8 122.5(4) . .
O9 C40 C42 120.4(4) . .
O8 C40 C42 117.0(3) . .
C43 C41 C42 119.8(4) 2_557 .
C43 C41 H41 120.1 2_557 .
C42 C41 H41 120.1 . .
C41 C42 C43 118.6(4) . .
C41 C42 C40 121.6(4) . .
C43 C42 C40 119.8(4) . .
C41 C43 C42 121.6(4) 2_557 .
C41 C43 H43 119.2 2_557 .
C42 C43 H43 119.2 . .
O10 C44 O11' 105.5(15) . .
O10 C44 C46 126.0(15) . .
O11' C44 C46 124.5(15) . .
O10 C44 O11 126.8(16) . .
O11' C44 O11 49.1(10) . .
C46 C44 O11 102.7(14) . .
C47 C45 C46 122.9(9) 2_666 .
C47 C45 H45 118.5 2_666 .
C46 C45 H45 118.5 . .
C45 C46 C44 120.7(11) . .
C45 C46 C47 118.5(9) . .
C44 C46 C47 120.8(11) . .
C45 C47 C46 118.5(9) 2_666 .
C45 C47 H47 120.7 2_666 .
C46 C47 H47 120.7 . .
C12 N1 C11 104.7(4) . .
C12 N1 C9 125.5(4) . .
C11 N1 C9 129.6(3) . .
C12 N2 N3 108.6(3) . .
C12 N2 Cd2 126.6(3) . .
N3 N2 Cd2 124.7(3) . .
C11 N3 N2 105.5(4) . .
C20 N4 C21 104.4(4) . .
C20 N4 C18 129.4(4) . .
C21 N4 C18 126.2(4) . .
C20 N5 N6 107.2(3) . .
C20 N5 Cd2 127.1(3) . 1_656
N6 N5 Cd2 122.5(3) . 1_656
C21 N6 N5 106.4(3) . .
C21 N6 Cd1 119.7(3) . 1_656
N5 N6 Cd1 125.3(3) . 1_656
C29 N7 C30 104.3(3) . .
C29 N7 C27 126.5(4) . .
C30 N7 C27 129.0(4) . .
C30 N8 N9 107.2(3) . .
C30 N8 Cd1 137.8(3) . 2_757
N9 N8 Cd1 115.0(3) . 2_757
C29 N9 N8 106.1(4) . .
C5 O1 C4 116.9(3) . .
C14 O2 C13 117.8(3) . .
C23 O3 C22 117.6(3) . .
C31 O4 Cd2 92.6(3) . .
C31 O5 Cd2 89.6(2) . .
C38 O6 Cd1 90.8(3) . 1_455
C38 O7 Cd1 91.4(3) . 1_455
C40 O8 Cd1 104.6(3) . .
C40 O9 Cd2 151.3(3) . .
C44 O10 Na1 108.0(10) . .
O11' O11 C44 59.9(12) . .
Cd2 Cl1 Na1 139.06(6) . .
O11 O11' C44 71.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.211(3) .
Cd1 O1W 2.305(3) .
Cd1 O7 2.380(3) 1_655
Cd1 O6 2.394(3) 1_655
Cd1 N8 2.411(3) 2_757
Cd1 N6 2.411(3) 1_454
Cd1 C38 2.716(4) 1_655
Cd2 N2 2.253(3) .
Cd2 O4 2.325(3) .
Cd2 N5 2.331(4) 1_454
Cd2 O9 2.341(3) .
Cd2 O5 2.384(3) .
Cd2 Cl1 2.5629(12) .
Cd2 C31 2.690(4) .
Na1 O2W 1.935(6) .
Na1 O2W 1.935(6) 2_566
Na1 Cl1 2.5664(13) 2_566
Na1 Cl1 2.5664(13) .
Na1 O10 2.846(11) 2_566
Na1 O10 2.846(11) .
C1 C2 1.404(5) .
C1 C3 1.405(5) 2_767
C1 C4 1.505(5) .
C2 C3 1.399(6) .
C2 C13 1.508(5) .
C3 C1 1.405(5) 2_767
C3 C22 1.514(5) .
C4 O1 1.445(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O1 1.370(5) .
C5 C10 1.383(6) .
C5 C6 1.392(6) .
C6 C7 1.380(6) .
C6 H6 0.9300 .
C7 C8 1.374(6) .
C7 H7 0.9300 .
C8 C9 1.384(6) .
C8 H8 0.9300 .
C9 C10 1.375(6) .
C9 N1 1.436(5) .
C10 H10 0.9300 .
C11 N3 1.297(6) .
C11 N1 1.353(6) .
C11 H11 0.9300 .
C12 N2 1.301(6) .
C12 N1 1.352(5) .
C12 H12 0.9300 .
C13 O2 1.440(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O2 1.364(5) .
C14 C19 1.367(6) .
C14 C15 1.386(6) .
C15 C16 1.378(7) .
C15 H15 0.9300 .
C16 C17 1.373(7) .
C16 H16 0.9300 .
C17 C18 1.359(6) .
C17 H17 0.9300 .
C18 C19 1.396(6) .
C18 N4 1.441(5) .
C19 H19 0.9300 .
C20 N5 1.301(5) .
C20 N4 1.341(6) .
C20 H20 0.9300 .
C21 N6 1.302(6) .
C21 N4 1.364(5) .
C21 H21 0.9300 .
C22 O3 1.453(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O3 1.363(5) .
C23 C24 1.379(6) .
C23 C28 1.399(5) .
C24 C25 1.381(6) .
C24 H24 0.9300 .
C25 C26 1.369(6) .
C25 H25 0.9300 .
C26 C27 1.384(6) .
C26 H26 0.9300 .
C27 C28 1.379(6) .
C27 N7 1.437(5) .
C28 H28 0.9300 .
C29 N9 1.307(6) .
C29 N7 1.352(6) .
C29 H29 0.9300 .
C30 N8 1.301(5) .
C30 N7 1.360(5) .
C30 H30 0.9300 .
C31 O4 1.252(5) .
C31 O5 1.263(5) .
C31 C32 1.503(6) .
C32 C37 1.380(6) .
C32 C33 1.384(6) .
C33 C34 1.389(6) .
C33 H33 0.9300 .
C34 C35 1.389(6) .
C34 H34 0.9300 .
C35 C36 1.394(6) .
C35 C38 1.498(6) .
C36 C37 1.394(6) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 O6 1.248(5) .
C38 O7 1.253(5) .
C38 Cd1 2.716(4) 1_455
C40 O9 1.243(5) .
C40 O8 1.249(5) .
C40 C42 1.498(6) .
C41 C43 1.381(6) 2_557
C41 C42 1.386(6) .
C41 H41 0.9300 .
C42 C43 1.387(6) .
C43 C41 1.381(6) 2_557
C43 H43 0.9300 .
C44 O10 1.279(15) .
C44 O11' 1.358(17) .
C44 C46 1.386(15) .
C44 O11 1.48(2) .
C45 C47 1.310(10) 2_666
C45 C46 1.374(11) .
C45 H45 0.9300 .
C46 C47 1.410(10) .
C47 C45 1.310(10) 2_666
C47 H47 0.9300 .
N2 N3 1.379(5) .
N5 N6 1.385(5) .
N5 Cd2 2.331(4) 1_656
N6 Cd1 2.411(3) 1_656
N8 N9 1.393(5) .
N8 Cd1 2.411(3) 2_757
O6 Cd1 2.394(3) 1_455
O7 Cd1 2.380(3) 1_455
O11 O11' 1.186(19) .
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
C3 C1 C2 C3 0.3(7) 2_767 .
C4 C1 C2 C3 178.8(4) . .
C3 C1 C2 C13 -174.4(4) 2_767 .
C4 C1 C2 C13 4.0(6) . .
C1 C2 C3 C1 -0.3(7) . 2_767
C13 C2 C3 C1 174.6(4) . 2_767
C1 C2 C3 C22 177.5(4) . .
C13 C2 C3 C22 -7.7(6) . .
C2 C1 C4 O1 120.8(4) . .
C3 C1 C4 O1 -60.8(5) 2_767 .
O1 C5 C6 C7 178.2(4) . .
C10 C5 C6 C7 -2.4(7) . .
C5 C6 C7 C8 2.7(7) . .
C6 C7 C8 C9 -1.1(7) . .
C7 C8 C9 C10 -0.8(6) . .
C7 C8 C9 N1 175.7(4) . .
C8 C9 C10 C5 1.1(6) . .
N1 C9 C10 C5 -175.4(4) . .
O1 C5 C10 C9 180.0(4) . .
C6 C5 C10 C9 0.5(6) . .
C3 C2 C13 O2 -91.4(4) . .
C1 C2 C13 O2 83.5(4) . .
O2 C14 C15 C16 -179.8(4) . .
C19 C14 C15 C16 -2.8(7) . .
C14 C15 C16 C17 1.6(7) . .
C15 C16 C17 C18 0.7(7) . .
C16 C17 C18 C19 -1.8(7) . .
C16 C17 C18 N4 175.4(4) . .
O2 C14 C19 C18 178.3(4) . .
C15 C14 C19 C18 1.7(6) . .
C17 C18 C19 C14 0.7(7) . .
N4 C18 C19 C14 -176.5(4) . .
C2 C3 C22 O3 74.6(5) . .
C1 C3 C22 O3 -107.6(4) 2_767 .
O3 C23 C24 C25 -175.9(4) . .
C28 C23 C24 C25 2.6(7) . .
C23 C24 C25 C26 -1.4(8) . .
C24 C25 C26 C27 -1.1(8) . .
C25 C26 C27 C28 2.5(7) . .
C25 C26 C27 N7 -175.4(4) . .
C26 C27 C28 C23 -1.3(7) . .
N7 C27 C28 C23 176.6(4) . .
O3 C23 C28 C27 177.4(4) . .
C24 C23 C28 C27 -1.3(6) . .
N2 Cd2 C31 O4 11.6(3) . .
N5 Cd2 C31 O4 171.4(2) 1_454 .
O9 Cd2 C31 O4 90.0(3) . .
O5 Cd2 C31 O4 -178.2(4) . .
Cl1 Cd2 C31 O4 -91.0(2) . .
N2 Cd2 C31 O5 -170.2(2) . .
O4 Cd2 C31 O5 178.2(4) . .
N5 Cd2 C31 O5 -10.4(3) 1_454 .
O9 Cd2 C31 O5 -91.9(2) . .
Cl1 Cd2 C31 O5 87.2(2) . .
N2 Cd2 C31 C32 -64(6) . .
O4 Cd2 C31 C32 -76(6) . .
N5 Cd2 C31 C32 95(6) 1_454 .
O9 Cd2 C31 C32 14(6) . .
O5 Cd2 C31 C32 106(6) . .
Cl1 Cd2 C31 C32 -167(6) . .
O4 C31 C32 C37 158.8(4) . .
O5 C31 C32 C37 -22.8(6) . .
Cd2 C31 C32 C37 -127(6) . .
O4 C31 C32 C33 -23.2(6) . .
O5 C31 C32 C33 155.1(4) . .
Cd2 C31 C32 C33 51(6) . .
C37 C32 C33 C34 2.6(6) . .
C31 C32 C33 C34 -175.3(4) . .
C32 C33 C34 C35 1.6(7) . .
C33 C34 C35 C36 -4.4(6) . .
C33 C34 C35 C38 171.0(4) . .
C34 C35 C36 C37 3.0(6) . .
C38 C35 C36 C37 -172.3(4) . .
C33 C32 C37 C36 -4.0(6) . .
C31 C32 C37 C36 174.0(4) . .
C35 C36 C37 C32 1.1(6) . .
C34 C35 C38 O6 -151.9(4) . .
C36 C35 C38 O6 23.4(6) . .
C34 C35 C38 O7 25.8(6) . .
C36 C35 C38 O7 -158.9(4) . .
C34 C35 C38 Cd1 118(6) . 1_455
C36 C35 C38 Cd1 -66(6) . 1_455
C43 C41 C42 C43 0.7(8) 2_557 .
C43 C41 C42 C40 -177.7(4) 2_557 .
O9 C40 C42 C41 -9.7(6) . .
O8 C40 C42 C41 166.0(4) . .
O9 C40 C42 C43 172.0(4) . .
O8 C40 C42 C43 -12.3(6) . .
C41 C42 C43 C41 -0.7(8) . 2_557
C40 C42 C43 C41 177.7(4) . 2_557
C47 C45 C46 C44 -175.7(10) 2_666 .
C47 C45 C46 C47 2.3(15) 2_666 .
O10 C44 C46 C45 7(2) . .
O11' C44 C46 C45 -146.7(14) . .
O11 C44 C46 C45 164.6(11) . .
O10 C44 C46 C47 -170.6(13) . .
O11' C44 C46 C47 35(2) . .
O11 C44 C46 C47 -13.4(17) . .
C45 C46 C47 C45 -2.2(14) . 2_666
C44 C46 C47 C45 175.8(10) . 2_666
N2 C12 N1 C11 -0.5(5) . .
N2 C12 N1 C9 -175.7(4) . .
N3 C11 N1 C12 0.1(6) . .
N3 C11 N1 C9 175.1(4) . .
C10 C9 N1 C12 127.3(4) . .
C8 C9 N1 C12 -49.3(6) . .
C10 C9 N1 C11 -46.8(6) . .
C8 C9 N1 C11 136.7(5) . .
N1 C12 N2 N3 0.6(5) . .
N1 C12 N2 Cd2 178.7(3) . .
O4 Cd2 N2 C12 119.4(4) . .
N5 Cd2 N2 C12 -46.8(4) 1_454 .
O9 Cd2 N2 C12 33.3(4) . .
O5 Cd2 N2 C12 96.3(6) . .
Cl1 Cd2 N2 C12 -140.4(4) . .
C31 Cd2 N2 C12 113.7(4) . .
O4 Cd2 N2 N3 -62.8(4) . .
N5 Cd2 N2 N3 131.0(4) 1_454 .
O9 Cd2 N2 N3 -148.9(4) . .
O5 Cd2 N2 N3 -86.0(6) . .
Cl1 Cd2 N2 N3 37.4(4) . .
C31 Cd2 N2 N3 -68.5(4) . .
N1 C11 N3 N2 0.3(6) . .
C12 N2 N3 C11 -0.6(5) . .
Cd2 N2 N3 C11 -178.7(3) . .
N5 C20 N4 C21 2.0(5) . .
N5 C20 N4 C18 -176.4(4) . .
N6 C21 N4 C20 -2.0(6) . .
N6 C21 N4 C18 176.5(4) . .
C17 C18 N4 C20 117.5(5) . .
C19 C18 N4 C20 -65.2(6) . .
C17 C18 N4 C21 -60.5(7) . .
C19 C18 N4 C21 116.8(5) . .
N4 C20 N5 N6 -1.3(5) . .
N4 C20 N5 Cd2 -161.2(3) . 1_656
N4 C21 N6 N5 1.2(6) . .
N4 C21 N6 Cd1 -148.3(3) . 1_656
C20 N5 N6 C21 0.0(5) . .
Cd2 N5 N6 C21 161.0(3) 1_656 .
C20 N5 N6 Cd1 147.3(3) . 1_656
Cd2 N5 N6 Cd1 -51.7(4) 1_656 1_656
N9 C29 N7 C30 0.8(5) . .
N9 C29 N7 C27 175.9(4) . .
N8 C30 N7 C29 -0.5(5) . .
N8 C30 N7 C27 -175.4(4) . .
C28 C27 N7 C29 142.9(5) . .
C26 C27 N7 C29 -39.2(6) . .
C28 C27 N7 C30 -43.2(6) . .
C26 C27 N7 C30 134.7(5) . .
N7 C30 N8 N9 0.0(5) . .
N7 C30 N8 Cd1 179.0(3) . 2_757
N7 C29 N9 N8 -0.8(5) . .
C30 N8 N9 C29 0.5(5) . .
Cd1 N8 N9 C29 -178.7(3) 2_757 .
C10 C5 O1 C4 -158.0(4) . .
C6 C5 O1 C4 21.4(6) . .
C1 C4 O1 C5 173.2(3) . .
C19 C14 O2 C13 31.2(6) . .
C15 C14 O2 C13 -151.9(4) . .
C2 C13 O2 C14 162.3(3) . .
C24 C23 O3 C22 -2.7(6) . .
C28 C23 O3 C22 178.7(4) . .
C3 C22 O3 C23 163.3(3) . .
O5 C31 O4 Cd2 -1.9(4) . .
C32 C31 O4 Cd2 176.4(3) . .
N2 Cd2 O4 C31 -171.7(2) . .
N5 Cd2 O4 C31 -12.4(3) 1_454 .
O9 Cd2 O4 C31 -89.4(3) . .
O5 Cd2 O4 C31 1.0(2) . .
Cl1 Cd2 O4 C31 93.7(2) . .
O4 C31 O5 Cd2 1.8(4) . .
C32 C31 O5 Cd2 -176.5(3) . .
N2 Cd2 O5 C31 25.5(6) . .
O4 Cd2 O5 C31 -1.0(2) . .
N5 Cd2 O5 C31 170.3(3) 1_454 .
O9 Cd2 O5 C31 87.7(2) . .
Cl1 Cd2 O5 C31 -97.1(2) . .
O7 C38 O6 Cd1 6.3(5) . 1_455
C35 C38 O6 Cd1 -176.0(3) . 1_455
O6 C38 O7 Cd1 -6.4(5) . 1_455
C35 C38 O7 Cd1 176.0(3) . 1_455
O9 C40 O8 Cd1 8.8(5) . .
C42 C40 O8 Cd1 -166.7(3) . .
O1W Cd1 O8 C40 -130.3(3) . .
O7 Cd1 O8 C40 56.0(3) 1_655 .
O6 Cd1 O8 C40 77.2(4) 1_655 .
N8 Cd1 O8 C40 150.9(3) 2_757 .
N6 Cd1 O8 C40 -42.5(3) 1_454 .
C38 Cd1 O8 C40 60.7(3) 1_655 .
O8 C40 O9 Cd2 132.6(5) . .
C42 C40 O9 Cd2 -51.9(8) . .
N2 Cd2 O9 C40 115.0(6) . .
O4 Cd2 O9 C40 4.4(6) . .
N5 Cd2 O9 C40 -136.5(6) 1_454 .
O5 Cd2 O9 C40 -51.3(6) . .
Cl1 Cd2 O9 C40 163.1(5) . .
C31 Cd2 O9 C40 -23.3(6) . .
O11' C44 O10 Na1 -52.0(14) . .
C46 C44 O10 Na1 150.0(12) . .
O11 C44 O10 Na1 -2(2) . .
O2W Na1 O10 C44 179.5(11) . .
O2W Na1 O10 C44 -0.5(11) 2_566 .
Cl1 Na1 O10 C44 86.3(10) 2_566 .
Cl1 Na1 O10 C44 -93.7(10) . .
O10 Na1 O10 C44 -86(100) 2_566 .
O10 C44 O11 O11' -78(2) . .
C46 C44 O11 O11' 125.0(15) . .
N2 Cd2 Cl1 Na1 148.46(14) . .
O4 Cd2 Cl1 Na1 -100.75(12) . .
N5 Cd2 Cl1 Na1 41.05(14) 1_454 .
O9 Cd2 Cl1 Na1 100.8(6) . .
O5 Cd2 Cl1 Na1 -44.45(13) . .
C31 Cd2 Cl1 Na1 -72.66(14) . .
O2W Na1 Cl1 Cd2 4.2(2) . .
O2W Na1 Cl1 Cd2 -175.8(2) 2_566 .
Cl1 Na1 Cl1 Cd2 106(100) 2_566 .
O10 Na1 Cl1 Cd2 106.6(2) 2_566 .
O10 Na1 Cl1 Cd2 -73.4(2) . .
O10 C44 O11' O11 125.6(17) . .
C46 C44 O11' O11 -76.0(19) . .
