#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506009.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_4506009
loop_
_publ_author_name
'Wang, Xianjuan'
'Liu, Yanhua'
'Xu, Chunying'
'Guo, Qianqian'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Series of Cd(II) Metal--Organic Frameworks Based on a Flexible Tripodal
 Ligand and Polycarboxylate Acids: Syntheses, Structures, and
 Photoluminescent Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2435
_journal_paper_doi               10.1021/cg3000729
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C45 H45 Cd2 Cl N18 O6, 3(O)'
_chemical_formula_sum            'C45 H51 Cd2 Cl N18 O9'
_chemical_formula_weight         1248.29
_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                102.46(3)
_cell_angle_beta                 102.39(3)
_cell_angle_gamma                99.52(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6398(19)
_cell_length_b                   13.065(3)
_cell_length_c                   21.054(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      1.6899
_cell_volume                     2465.8(11)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30852
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.7689
_exptl_absorpt_correction_T_min  0.6070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelike
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         11708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0495
_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)+(0.0688P)²+2.5039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                9895
_reflns_number_total             11708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3000729_si_002.cif
_cod_data_source_block           4
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_cell_volume        2465.8(8)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4506009
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
C1 C -0.3385(4) 0.1596(4) 0.8083(2) 0.0395(9) Uani 1 1 d .
C2 C -0.4816(4) 0.1576(3) 0.7624(2) 0.0363(9) Uani 1 1 d .
C3 C -0.5692(5) 0.2238(3) 0.7844(2) 0.0402(9) Uani 1 1 d .
H3 H -0.5426 0.2652 0.8288 0.048 Uiso 1 1 calc R
C4 C -0.6959(5) 0.2288(3) 0.7409(2) 0.0396(9) Uani 1 1 d .
H4 H -0.7537 0.2741 0.7559 0.047 Uiso 1 1 calc R
C5 C -0.7374(4) 0.1664(3) 0.67464(19) 0.0329(8) Uani 1 1 d .
C6 C -0.6544(4) 0.0942(3) 0.65286(18) 0.0289(7) Uani 1 1 d .
C7 C -0.5252(4) 0.0929(3) 0.69675(19) 0.0323(8) Uani 1 1 d .
H7 H -0.4667 0.0480 0.6820 0.039 Uiso 1 1 calc R
C8 C -0.8677(5) 0.1804(4) 0.6266(2) 0.0489(12) Uani 1 1 d .
C9 C -0.7078(4) 0.0180(3) 0.58385(19) 0.0321(8) Uani 1 1 d .
C10 C 0.1541(5) 0.3775(4) 0.8730(3) 0.0551(12) Uani 1 1 d .
H10 H 0.2337 0.3531 0.8928 0.066 Uiso 1 1 calc R
C11 C -0.0603(5) 0.3907(3) 0.8379(2) 0.0440(10) Uani 1 1 d .
H11 H -0.1612 0.3802 0.8280 0.053 Uiso 1 1 calc R
C12 C -0.0171(5) 0.5509(4) 0.7922(2) 0.0440(10) Uani 1 1 d .
H12A H -0.0591 0.5975 0.8214 0.053 Uiso 1 1 calc R
H12B H -0.0923 0.5155 0.7509 0.053 Uiso 1 1 calc R
C13 C 0.1056(4) 0.6193(3) 0.7756(2) 0.0346(8) Uani 1 1 d .
C14 C 0.1437(4) 0.5835(3) 0.7158(2) 0.0353(8) Uani 1 1 d .
C15 C 0.2473(4) 0.6532(3) 0.6976(2) 0.0371(9) Uani 1 1 d .
C16 C 0.3087(4) 0.7582(3) 0.7386(2) 0.0385(9) Uani 1 1 d .
C17 C 0.2719(4) 0.7912(3) 0.7994(2) 0.0378(9) Uani 1 1 d .
C18 C 0.1735(4) 0.7204(3) 0.8191(2) 0.0376(9) Uani 1 1 d .
C19 C 0.0736(6) 0.4718(4) 0.6712(3) 0.0577(13) Uani 1 1 d .
H19A H 0.0017 0.4377 0.6898 0.087 Uiso 1 1 calc R
H19B H 0.1466 0.4304 0.6684 0.087 Uiso 1 1 calc R
H19C H 0.0278 0.4763 0.6269 0.087 Uiso 1 1 calc R
C20 C 0.1439(6) 0.7529(5) 0.8874(3) 0.0611(14) Uani 1 1 d .
H20A H 0.0710 0.7948 0.8850 0.092 Uiso 1 1 calc R
H20B H 0.2319 0.7948 0.9197 0.092 Uiso 1 1 calc R
H20C H 0.1099 0.6897 0.9009 0.092 Uiso 1 1 calc R
C21 C 0.4118(6) 0.8352(4) 0.7162(3) 0.0598(14) Uani 1 1 d .
H21A H 0.4469 0.7954 0.6814 0.090 Uiso 1 1 calc R
H21B H 0.4925 0.8739 0.7538 0.090 Uiso 1 1 calc R
H21C H 0.3611 0.8850 0.6991 0.090 Uiso 1 1 calc R
C22 C 0.2895(5) 0.6155(4) 0.6329(2) 0.0474(11) Uani 1 1 d .
H22A H 0.3936 0.6406 0.6404 0.057 Uiso 1 1 calc R
H22B H 0.2674 0.5376 0.6195 0.057 Uiso 1 1 calc R
C23 C 0.2643(5) 0.7220(4) 0.5461(2) 0.0486(11) Uani 1 1 d .
H23 H 0.3627 0.7512 0.5528 0.058 Uiso 1 1 calc R
C24 C 0.0380(5) 0.6825(4) 0.5113(2) 0.0457(10) Uani 1 1 d .
H24 H -0.0557 0.6809 0.4873 0.055 Uiso 1 1 calc R
C25 C 0.3309(5) 0.9051(4) 0.8432(3) 0.0512(12) Uani 1 1 d .
H25A H 0.3579 0.9037 0.8901 0.061 Uiso 1 1 calc R
H25B H 0.4179 0.9366 0.8321 0.061 Uiso 1 1 calc R
C26 C 0.1704(5) 1.0268(4) 0.8807(2) 0.0474(11) Uani 1 1 d .
H26 H 0.1939 1.0285 0.9261 0.057 Uiso 1 1 calc R
C27 C 0.0810(5) 1.0520(4) 0.7871(2) 0.0463(10) Uani 1 1 d .
H27 H 0.0265 1.0776 0.7544 0.056 Uiso 1 1 calc R
C28 C 0.1230(5) 0.3653(4) 1.0320(2) 0.0486(11) Uani 1 1 d .
H28 H 0.0859 0.4178 1.0147 0.058 Uiso 1 1 calc R
C29 C 0.1584(5) 0.2146(4) 1.0406(2) 0.0451(10) Uani 1 1 d .
H29 H 0.1550 0.1413 1.0329 0.054 Uiso 1 1 calc R
C30 C 0.3570(5) 0.2758(4) 1.1494(2) 0.0394(9) Uani 1 1 d .
H30A H 0.4522 0.3056 1.1447 0.047 Uiso 1 1 calc R
H30B H 0.3498 0.1996 1.1455 0.047 Uiso 1 1 calc R
C31 C 0.3440(4) 0.3294(3) 1.21814(19) 0.0330(8) Uani 1 1 d .
C32 C 0.4210(4) 0.4355(3) 1.2500(2) 0.0336(8) Uani 1 1 d .
C33 C 0.4131(4) 0.4833(3) 1.3154(2) 0.0344(8) Uani 1 1 d .
C34 C 0.3258(4) 0.4272(3) 1.3477(2) 0.0367(9) Uani 1 1 d .
C35 C 0.2442(4) 0.3233(3) 1.3137(2) 0.0356(9) Uani 1 1 d .
C36 C 0.2543(4) 0.2736(3) 1.2499(2) 0.0341(8) Uani 1 1 d .
C37 C 0.5110(5) 0.4980(4) 1.2152(2) 0.0537(12) Uani 1 1 d .
H37A H 0.4888 0.5677 1.2190 0.080 Uiso 1 1 calc R
H37B H 0.4893 0.4603 1.1686 0.080 Uiso 1 1 calc R
H37C H 0.6125 0.5060 1.2360 0.080 Uiso 1 1 calc R
C38 C 0.1724(5) 0.1583(3) 1.2162(2) 0.0489(11) Uani 1 1 d .
H38A H 0.2231 0.1106 1.2357 0.073 Uiso 1 1 calc R
H38B H 0.1662 0.1427 1.1689 0.073 Uiso 1 1 calc R
H38C H 0.0760 0.1486 1.2228 0.073 Uiso 1 1 calc R
C39 C 0.3214(6) 0.4777(4) 1.4191(2) 0.0572(13) Uani 1 1 d .
H39A H 0.2354 0.5061 1.4179 0.086 Uiso 1 1 calc R
H39B H 0.4061 0.5348 1.4405 0.086 Uiso 1 1 calc R
H39C H 0.3199 0.4243 1.4441 0.086 Uiso 1 1 calc R
C40 C 0.5006(5) 0.5969(3) 1.3509(2) 0.0446(10) Uani 1 1 d .
H40A H 0.5547 0.5986 1.3958 0.053 Uiso 1 1 calc R
H40B H 0.5701 0.6178 1.3263 0.053 Uiso 1 1 calc R
C41 C 0.4091(5) 0.7532(4) 1.4065(2) 0.0440(10) Uani 1 1 d .
H41 H 0.4767 0.7715 1.4482 0.053 Uiso 1 1 calc R
C42 C 0.2367(5) 0.7479(3) 1.3262(2) 0.0422(10) Uani 1 1 d .
H42 H 0.1555 0.7642 1.3011 0.051 Uiso 1 1 calc R
C43 C 0.1397(5) 0.2656(3) 1.3456(2) 0.0421(10) Uani 1 1 d .
H43A H 0.1173 0.3183 1.3798 0.051 Uiso 1 1 calc R
H43B H 0.0496 0.2303 1.3115 0.051 Uiso 1 1 calc R
C44 C 0.1207(4) 0.1006(3) 1.3894(2) 0.0388(9) Uani 1 1 d .
H44 H 0.0197 0.0810 1.3795 0.047 Uiso 1 1 calc R
C45 C 0.3444(5) 0.1065(4) 1.4229(2) 0.0469(11) Uani 1 1 d .
H45 H 0.4305 0.0883 1.4414 0.056 Uiso 1 1 calc R
Cd1 Cd -0.08026(3) 0.16948(2) 0.895800(14) 0.03718(10) Uani 1 1 d .
Cd2 Cd -0.83287(3) -0.10745(2) 0.455642(13) 0.03134(9) Uani 1 1 d .
Cl1 Cl -0.20325(18) 0.03325(10) 0.94790(7) 0.0673(4) Uani 1 1 d .
N1 N 0.0160(4) 0.3298(3) 0.86665(18) 0.0428(8) Uani 1 1 d .
N2 N 0.0272(4) 0.4682(3) 0.82543(17) 0.0361(7) Uani 1 1 d .
N3 N 0.1664(4) 0.4629(4) 0.8486(3) 0.0638(13) Uani 1 1 d .
N4 N 0.2124(4) 0.6550(3) 0.57856(17) 0.0398(8) Uani 1 1 d .
N5 N 0.0643(4) 0.6271(3) 0.5560(2) 0.0507(10) Uani 1 1 d .
N6 N 0.1581(4) 0.7418(3) 0.50299(18) 0.0435(8) Uani 1 1 d .
N7 N 0.2243(4) 0.9717(3) 0.83434(19) 0.0405(8) Uani 1 1 d .
N8 N 0.1675(4) 0.9861(3) 0.7732(2) 0.0483(9) Uani 1 1 d .
N9 N 0.0779(4) 1.0790(3) 0.85209(19) 0.0415(8) Uani 1 1 d .
N10 N 0.0789(4) 0.2592(3) 1.00003(17) 0.0445(9) Uani 1 1 d .
N11 N 0.2441(4) 0.2894(3) 1.09410(17) 0.0394(8) Uani 1 1 d .
N12 N 0.2224(5) 0.3880(3) 1.0896(2) 0.0494(9) Uani 1 1 d .
N13 N 0.4063(4) 0.6735(3) 1.35579(17) 0.0369(7) Uani 1 1 d .
N14 N 0.2949(4) 0.6693(3) 1.30204(18) 0.0446(9) Uani 1 1 d .
N15 N 0.3047(4) 0.8040(3) 1.39126(19) 0.0429(8) Uani 1 1 d .
N16 N 0.1966(4) 0.1855(3) 1.37642(18) 0.0374(8) Uani 1 1 d .
N17 N 0.3415(4) 0.1916(3) 1.3987(2) 0.0513(10) Uani 1 1 d .
N18 N 0.2122(4) 0.0486(3) 1.41865(18) 0.0402(8) Uani 1 1 d .
O1 O -0.3013(3) 0.2227(3) 0.86750(15) 0.0495(8) Uani 1 1 d .
O2 O -0.2567(3) 0.1028(3) 0.78786(16) 0.0527(8) Uani 1 1 d .
O3 O -0.6196(3) -0.0114(3) 0.55261(15) 0.0477(8) Uani 1 1 d .
O4 O -0.8440(3) -0.0150(3) 0.55984(15) 0.0474(8) Uani 1 1 d .
O5 O -0.8451(6) 0.2195(4) 0.5801(2) 0.0971(16) Uani 1 1 d .
O6 O -0.9877(4) 0.1572(3) 0.6392(2) 0.0692(11) Uani 1 1 d .
O7 O 0.5112(9) 0.1237(11) 0.9774(5) 0.332(9) Uani 1 1 d .
O8 O 0.4617(17) 0.626(2) 0.9598(9) 0.558(18) Uani 1 1 d .
O9 O 0.296(2) 0.6013(8) 0.0379(7) 0.432(14) Uani 1 1 d .
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'
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
O2 C1 O1 121.5(4) . .
O2 C1 C2 120.1(4) . .
O1 C1 C2 118.4(4) . .
O2 C1 Cd1 62.2(2) . .
O1 C1 Cd1 59.3(2) . .
C2 C1 Cd1 177.7(3) . .
C3 C2 C7 119.3(4) . .
C3 C2 C1 119.9(4) . .
C7 C2 C1 120.7(4) . .
C4 C3 C2 120.4(4) . .
C3 C4 C5 120.2(4) . .
C4 C5 C6 119.9(4) . .
C4 C5 C8 119.3(4) . .
C6 C5 C8 120.7(4) . .
C7 C6 C5 118.8(4) . .
C7 C6 C9 121.2(3) . .
C5 C6 C9 119.9(3) . .
C6 C7 C2 121.1(4) . .
O5 C8 O6 125.9(5) . .
O5 C8 C5 117.1(5) . .
O6 C8 C5 116.9(5) . .
O3 C9 O4 122.2(4) . .
O3 C9 C6 120.2(3) . .
O4 C9 C6 117.6(3) . .
O3 C9 Cd2 65.6(2) . .
O4 C9 Cd2 56.8(2) . .
C6 C9 Cd2 172.8(3) . .
N3 C10 N1 113.5(4) . .
N2 C11 N1 110.2(4) . .
N2 C12 C13 114.3(3) . .
C14 C13 C18 121.2(4) . .
C14 C13 C12 119.9(4) . .
C18 C13 C12 118.8(4) . .
C13 C14 C15 119.1(4) . .
C13 C14 C19 120.1(4) . .
C15 C14 C19 120.9(4) . .
C16 C15 C14 120.4(4) . .
C16 C15 C22 120.0(4) . .
C14 C15 C22 119.6(4) . .
C17 C16 C15 119.5(4) . .
C17 C16 C21 120.6(4) . .
C15 C16 C21 120.0(4) . .
C16 C17 C18 120.3(4) . .
C16 C17 C25 120.8(4) . .
C18 C17 C25 118.8(4) . .
C13 C18 C17 119.4(4) . .
C13 C18 C20 120.5(4) . .
C17 C18 C20 120.1(4) . .
N4 C22 C15 111.8(3) . .
N6 C23 N4 110.9(4) . .
N5 C24 N6 114.4(4) . .
N7 C25 C17 111.8(4) . .
N9 C26 N7 109.8(4) . .
N8 C27 N9 115.0(4) . .
N12 C28 N10 114.6(4) . .
N10 C29 N11 110.3(4) . .
N11 C30 C31 112.9(3) . .
C36 C31 C32 120.3(4) . .
C36 C31 C30 120.1(4) . .
C32 C31 C30 119.6(4) . .
C33 C32 C31 119.2(4) . .
C33 C32 C37 120.0(4) . .
C31 C32 C37 120.8(4) . .
C32 C33 C34 120.7(4) . .
C32 C33 C40 119.3(4) . .
C34 C33 C40 120.1(4) . .
C35 C34 C33 119.2(4) . .
C35 C34 C39 120.3(4) . .
C33 C34 C39 120.5(4) . .
C34 C35 C36 120.8(4) . .
C34 C35 C43 119.7(4) . .
C36 C35 C43 119.5(4) . .
C31 C36 C35 119.8(4) . .
C31 C36 C38 120.6(4) . .
C35 C36 C38 119.6(4) . .
N13 C40 C33 111.5(3) . .
N13 C41 N15 111.9(4) . .
N14 C42 N15 114.7(4) . .
N16 C43 C35 113.5(3) . .
N18 C44 N16 109.4(4) . .
N17 C45 N18 114.3(4) . .
N9 Cd1 N10 97.35(14) 1_545 .
N9 Cd1 O1 143.75(12) 1_545 .
N10 Cd1 O1 117.36(13) . .
N9 Cd1 N1 92.08(13) 1_545 .
N10 Cd1 N1 82.28(13) . .
O1 Cd1 N1 83.12(12) . .
N9 Cd1 O2 89.27(12) 1_545 .
N10 Cd1 O2 171.00(12) . .
O1 Cd1 O2 55.15(11) . .
N1 Cd1 O2 91.43(13) . .
N9 Cd1 Cl1 101.44(10) 1_545 .
N10 Cd1 Cl1 90.54(10) . .
O1 Cd1 Cl1 89.03(9) . .
N1 Cd1 Cl1 165.42(10) . .
O2 Cd1 Cl1 94.13(10) . .
N9 Cd1 C1 116.37(14) 1_545 .
N10 Cd1 C1 145.10(14) . .
O1 Cd1 C1 27.88(12) . .
N1 Cd1 C1 87.50(13) . .
O2 Cd1 C1 27.28(12) . .
Cl1 Cd1 C1 91.29(10) . .
O6 Cd2 O4 126.46(12) 2_356 .
O6 Cd2 N18 81.50(15) 2_356 1_454
O4 Cd2 N18 93.48(13) . 1_454
O6 Cd2 N15 86.15(13) 2_356 1_444
O4 Cd2 N15 147.33(12) . 1_444
N18 Cd2 N15 93.54(13) 1_454 1_444
O6 Cd2 N6 106.40(15) 2_356 1_445
O4 Cd2 N6 84.41(13) . 1_445
N18 Cd2 N6 171.47(13) 1_454 1_445
N15 Cd2 N6 83.97(13) 1_444 1_445
O6 Cd2 O3 166.15(14) 2_356 .
O4 Cd2 O3 54.33(10) . .
N18 Cd2 O3 84.65(12) 1_454 .
N15 Cd2 O3 94.71(12) 1_444 .
N6 Cd2 O3 87.43(12) 1_445 .
O6 Cd2 C9 151.04(12) 2_356 .
O4 Cd2 C9 27.41(10) . .
N18 Cd2 C9 87.51(12) 1_454 .
N15 Cd2 C9 121.39(13) 1_444 .
N6 Cd2 C9 86.84(12) 1_445 .
O3 Cd2 C9 26.99(10) . .
C11 N1 C10 103.5(4) . .
C11 N1 Cd1 126.5(3) . .
C10 N1 Cd1 130.1(3) . .
C11 N2 N3 109.7(3) . .
C11 N2 C12 126.4(4) . .
N3 N2 C12 123.9(3) . .
C10 N3 N2 103.1(4) . .
C23 N4 N5 109.3(3) . .
C23 N4 C22 129.6(4) . .
N5 N4 C22 121.0(4) . .
C24 N5 N4 102.4(4) . .
C23 N6 C24 102.9(4) . .
C23 N6 Cd2 127.1(3) . 1_665
C24 N6 Cd2 126.2(3) . 1_665
C26 N7 N8 110.2(4) . .
C26 N7 C25 128.6(4) . .
N8 N7 C25 121.1(4) . .
C27 N8 N7 102.1(4) . .
C26 N9 C27 102.9(4) . .
C26 N9 Cd1 129.7(3) . 1_565
C27 N9 Cd1 126.7(3) . 1_565
C29 N10 C28 102.9(4) . .
C29 N10 Cd1 125.7(3) . .
C28 N10 Cd1 131.2(3) . .
C29 N11 N12 109.8(3) . .
C29 N11 C30 128.2(4) . .
N12 N11 C30 121.8(3) . .
C28 N12 N11 102.4(4) . .
C41 N13 N14 109.2(3) . .
C41 N13 C40 130.0(4) . .
N14 N13 C40 120.8(3) . .
C42 N14 N13 102.4(3) . .
C41 N15 C42 101.8(4) . .
C41 N15 Cd2 132.6(3) . 1_666
C42 N15 Cd2 118.1(3) . 1_666
C44 N16 N17 109.9(3) . .
C44 N16 C43 127.7(3) . .
N17 N16 C43 122.4(3) . .
C45 N17 N16 102.7(3) . .
C44 N18 C45 103.7(3) . .
C44 N18 Cd2 130.6(3) . 1_656
C45 N18 Cd2 125.6(3) . 1_656
C1 O1 Cd1 92.8(3) . .
C1 O2 Cd1 90.5(3) . .
C9 O3 Cd2 87.4(2) . .
C9 O4 Cd2 95.8(2) . .
C8 O6 Cd2 110.3(3) . 2_356
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.249(5) .
C1 O1 1.276(5) .
C1 C2 1.499(5) .
C1 Cd1 2.725(4) .
C2 C3 1.383(6) .
C2 C7 1.389(6) .
C3 C4 1.381(6) .
C4 C5 1.390(6) .
C5 C6 1.400(5) .
C5 C8 1.499(5) .
C6 C7 1.387(5) .
C6 C9 1.501(5) .
C8 O5 1.240(7) .
C8 O6 1.246(6) .
C9 O3 1.242(5) .
C9 O4 1.264(5) .
C9 Cd2 2.733(4) .
C10 N3 1.324(6) .
C10 N1 1.339(6) .
C11 N2 1.317(5) .
C11 N1 1.322(5) .
C12 N2 1.480(5) .
C12 C13 1.511(5) .
C13 C14 1.392(6) .
C13 C18 1.396(6) .
C14 C15 1.409(5) .
C14 C19 1.510(6) .
C15 C16 1.406(6) .
C15 C22 1.511(6) .
C16 C17 1.400(6) .
C16 C21 1.516(6) .
C17 C18 1.404(6) .
C17 C25 1.514(6) .
C18 C20 1.510(6) .
C22 N4 1.464(5) .
C23 N6 1.315(6) .
C23 N4 1.319(5) .
C24 N5 1.315(6) .
C24 N6 1.349(6) .
C25 N7 1.460(5) .
C26 N9 1.329(6) .
C26 N7 1.333(6) .
C27 N8 1.325(6) .
C27 N9 1.345(6) .
C28 N12 1.314(6) .
C28 N10 1.354(6) .
C29 N10 1.319(6) .
C29 N11 1.327(5) .
C30 N11 1.476(5) .
C30 C31 1.508(6) .
C31 C36 1.405(5) .
C31 C32 1.403(5) .
C32 C33 1.407(6) .
C32 C37 1.499(6) .
C33 C34 1.402(6) .
C33 C40 1.520(6) .
C34 C35 1.399(6) .
C34 C39 1.520(6) .
C35 C36 1.392(6) .
C35 C43 1.514(5) .
C36 C38 1.517(6) .
C40 N13 1.461(5) .
C41 N13 1.312(5) .
C41 N15 1.315(6) .
C42 N14 1.311(5) .
C42 N15 1.365(6) .
C43 N16 1.465(5) .
C44 N18 1.328(5) .
C44 N16 1.338(5) .
C45 N17 1.321(6) .
C45 N18 1.344(5) .
Cd1 N9 2.302(4) 1_545
Cd1 N10 2.323(4) .
Cd1 O1 2.346(3) .
Cd1 N1 2.405(3) .
Cd1 O2 2.411(3) .
Cd1 Cl1 2.5454(15) .
Cd2 O6 2.233(4) 2_356
Cd2 O4 2.299(3) .
Cd2 N18 2.343(3) 1_454
Cd2 N15 2.353(4) 1_444
Cd2 N6 2.389(3) 1_445
Cd2 O3 2.492(3) .
N2 N3 1.345(5) .
N4 N5 1.363(5) .
N6 Cd2 2.389(3) 1_665
N7 N8 1.353(5) .
N9 Cd1 2.302(4) 1_565
N11 N12 1.359(5) .
N13 N14 1.367(5) .
N15 Cd2 2.353(4) 1_666
N16 N17 1.358(5) .
N18 Cd2 2.343(3) 1_656
O6 Cd2 2.233(4) 2_356
