#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209580.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_7209580
loop_
_publ_author_name
'Guo, Xiang-Guang'
'Yang, Wen-Bin'
'Wu, Xiao-Yuan'
'Zhang, Qi-Kai'
'Lin, Lang'
'Yu, RongMin'
'Lu, Can-Zhong'
_publ_section_title
;
 Stoichiometry, temperature, solvent, metal-directed syntheses of
 metal--organic frameworks based on flexible V-shaped
 methylenebis(3,5-dimethylpyrazole) and various aromatic dicarboxylate
 acids
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3654
_journal_paper_doi               10.1039/c3ce00048f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C58 H46 Cd2 N8 O12.5'
_chemical_formula_weight         1279.83
_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                90.970(2)
_cell_angle_beta                 104.982(2)
_cell_angle_gamma                116.719(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4430(4)
_cell_length_b                   13.8010(5)
_cell_length_c                   18.8121(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2975.43(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'superNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30931
_diffrn_reflns_theta_full        76.56
_diffrn_reflns_theta_max         76.56
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    6.280
_exptl_absorpt_correction_T_max  0.4332
_exptl_absorpt_correction_T_min  0.3665
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         12355
_refine_ls_number_restraints     2148
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0551
_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)+(0.1230P)²+2.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                10417
_reflns_number_total             12355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00048f.txt
_cod_data_source_block           a3
_cod_original_cell_volume        2975.43(15)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C58 H46 Cd2 N8 O12.50'
_cod_database_code               7209580
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 0.63047(3) -0.03430(2) 0.560186(14) 0.04400(9) Uani 1 1 d .
Cd2 Cd 0.64998(3) -0.30751(2) 0.003871(14) 0.04592(9) Uani 1 1 d .
O6 O 0.6986(3) -0.4433(3) 0.0017(2) 0.0582(7) Uani 1 1 d U
O4 O 0.6769(3) -0.1494(3) 0.09374(15) 0.0531(7) Uani 1 1 d U
O5 O 0.5186(3) -0.5829(3) -0.04344(18) 0.0535(7) Uani 1 1 d U
O3 O 0.7403(3) -0.2676(3) 0.13050(16) 0.0534(6) Uani 1 1 d U
O2 O 0.6907(3) -0.0172(3) 0.45848(17) 0.0578(7) Uani 1 1 d U
N2 N 0.4952(3) -0.1337(3) 0.6160(2) 0.0510(8) Uani 1 1 d .
N7 N 0.5253(4) -0.3495(3) 0.8881(2) 0.0522(9) Uani 1 1 d .
O10 O 0.5534(4) 0.1038(3) 0.5496(3) 0.0870(12) Uani 1 1 d U
O8 O 0.6462(4) -0.9758(3) 0.0856(3) 0.0791(11) Uani 1 1 d U
H8B H 0.6599 -1.0280 0.0887 0.119 Uiso 1 1 calc R
O1 O 0.6910(4) -0.1707(3) 0.48573(18) 0.0668(9) Uani 1 1 d U
N8 N 0.4764(4) -0.4537(3) 0.8518(2) 0.0569(10) Uani 1 1 d .
H8A H 0.4906 -0.5043 0.8702 0.068 Uiso 1 1 calc R
N5 N 0.8174(3) -0.0554(3) 0.98953(19) 0.0506(8) Uani 1 1 d .
H5A H 0.7988 -0.0353 1.0255 0.061 Uiso 1 1 calc R
N3 N 0.7709(3) -0.0465(3) 0.65282(19) 0.0497(8) Uani 1 1 d .
C41 C 0.8139(4) -0.1587(3) 0.2872(2) 0.0434(7) Uani 1 1 d U
C40 C 0.8077(4) -0.0097(4) 0.7254(2) 0.0505(9) Uani 1 1 d U
C24 C 0.4030(5) -0.4682(4) 0.7839(3) 0.0590(11) Uani 1 1 d U
C38 C 0.4812(4) -0.2976(4) 0.8406(2) 0.0505(9) Uani 1 1 d U
N1 N 0.4127(4) -0.1074(3) 0.6218(2) 0.0529(8) Uani 1 1 d .
H1A H 0.4071 -0.0514 0.6060 0.063 Uiso 1 1 calc R
N4 N 0.8318(3) -0.0985(3) 0.64352(19) 0.0501(8) Uani 1 1 d .
H4B H 0.8242 -0.1301 0.6012 0.060 Uiso 1 1 calc R
N6 N 0.7878(4) -0.1609(3) 0.9662(2) 0.0516(8) Uani 1 1 d .
O7 O 0.8399(4) -0.8801(4) 0.1145(2) 0.0758(10) Uani 1 1 d U
C37 C 0.6249(4) -0.5433(4) -0.0079(3) 0.0509(8) Uani 1 1 d U
C32 C 0.6977(4) -0.1033(4) 0.4427(2) 0.0501(9) Uani 1 1 d U
C35 C 0.9060(4) -0.1790(4) 0.2817(2) 0.0503(8) Uani 1 1 d U
H35A H 0.9106 -0.1949 0.2347 0.060 Uiso 1 1 calc R
C34 C 0.3788(4) -0.2547(4) 0.6738(2) 0.0518(9) Uani 1 1 d U
C33 C 0.8926(4) -0.0385(4) 0.7632(2) 0.0480(9) Uani 1 1 d U
C28 C 0.3394(4) -0.1796(4) 0.6553(3) 0.0534(9) Uani 1 1 d U
C31 C 0.9618(4) -0.0075(4) 0.8444(2) 0.0517(9) Uani 1 1 d U
H31A H 1.0173 -0.0359 0.8528 0.062 Uiso 1 1 calc R
H31B H 1.0060 0.0719 0.8560 0.062 Uiso 1 1 calc R
C30 C 0.7238(4) -0.7893(4) 0.0715(3) 0.0540(9) Uani 1 1 d U
C29 C 0.3236(5) -0.3526(4) 0.7103(3) 0.0621(11) Uani 1 1 d U
H29A H 0.2851 -0.4177 0.6730 0.075 Uiso 1 1 calc R
H29B H 0.2638 -0.3468 0.7271 0.075 Uiso 1 1 calc R
C18 C 0.8796(4) 0.0143(4) 0.9495(2) 0.0490(9) Uani 1 1 d U
C27 C 0.8070(4) -0.1375(3) 0.3601(2) 0.0447(8) Uani 1 1 d U
C26 C 0.8910(4) -0.0481(4) 0.8973(2) 0.0463(8) Uani 1 1 d U
C25 C 0.7165(4) -0.1927(3) 0.1454(2) 0.0464(8) Uani 1 1 d U
C36 C 0.6330(4) -0.1194(4) 0.3060(2) 0.0527(9) Uani 1 1 d U
H36A H 0.5727 -0.1072 0.3116 0.063 Uiso 1 1 calc R
C23 C 0.6337(5) -0.8114(4) 0.0080(3) 0.0602(10) Uani 1 1 d U
H23A H 0.5898 -0.8821 -0.0187 0.072 Uiso 1 1 calc R
C22 C 0.4042(4) -0.3692(4) 0.7755(2) 0.0531(10) Uani 1 1 d U
C21 C 0.6678(4) -0.6234(4) 0.0234(3) 0.0504(8) Uani 1 1 d U
C20 C 0.6556(6) 0.1766(4) 0.5687(4) 0.0694(11) Uani 1 1 d U
C19 C 0.7266(4) -0.1596(3) 0.2241(2) 0.0443(7) Uani 1 1 d U
C8 C 0.9066(4) -0.0950(4) 0.7090(2) 0.0502(9) Uani 1 1 d U
C17 C 0.8324(4) -0.1563(4) 0.9093(2) 0.0479(9) Uani 1 1 d U
C16 C 0.7135(4) -0.1199(3) 0.3672(2) 0.0470(8) Uani 1 1 d U
C15 C 0.8963(4) -0.1325(4) 0.4236(3) 0.0541(9) Uani 1 1 d U
H15A H 0.8945 -0.1160 0.4712 0.065 Uiso 1 1 calc R
C14 C 0.7445(5) -0.8842(4) 0.0947(3) 0.0580(10) Uani 1 1 d U
C13 C 0.4761(4) -0.2241(4) 0.6481(3) 0.0534(9) Uani 1 1 d U
C12 C 0.8223(5) -0.4935(5) 0.1358(3) 0.0635(10) Uani 1 1 d U
H12A H 0.8024 -0.4386 0.1222 0.076 Uiso 1 1 calc R
C11 C 0.6410(4) -0.1375(4) 0.2341(2) 0.0517(8) Uani 1 1 d U
H11A H 0.5872 -0.1344 0.1929 0.062 Uiso 1 1 calc R
O9 O 0.7366(4) 0.1548(3) 0.5872(3) 0.0835(10) Uani 1 1 d U
C10 C 0.9889(4) -0.1759(4) 0.3436(3) 0.0571(10) Uani 1 1 d U
H10A H 1.0482 -0.1900 0.3382 0.068 Uiso 1 1 calc R
C9 C 0.7601(4) -0.5978(4) 0.0904(3) 0.0529(8) Uani 1 1 d U
C39 C 0.9188(5) 0.1355(4) 0.9633(3) 0.0639(12) Uani 1 1 d U
H39A H 0.8958 0.1515 1.0044 0.096 Uiso 1 1 calc R
H39B H 0.8833 0.1568 0.9196 0.096 Uiso 1 1 calc R
H39C H 1.0021 0.1754 0.9747 0.096 Uiso 1 1 calc R
C7 C 0.6080(5) -0.7274(4) -0.0165(3) 0.0566(9) Uani 1 1 d U
H7A H 0.5492 -0.7425 -0.0606 0.068 Uiso 1 1 calc R
C6 C 0.7628(5) 0.0582(5) 0.7565(3) 0.0634(12) Uani 1 1 d U
H6A H 0.7050 0.0644 0.7173 0.095 Uiso 1 1 calc R
H6B H 0.8261 0.1300 0.7781 0.095 Uiso 1 1 calc R
H6C H 0.7285 0.0235 0.7941 0.095 Uiso 1 1 calc R
C5 C 0.9867(5) -0.1423(5) 0.7122(3) 0.0707(14) Uani 1 1 d U
H5B H 1.0321 -0.1324 0.7630 0.106 Uiso 1 1 calc R
H5C H 1.0378 -0.1060 0.6829 0.106 Uiso 1 1 calc R
H5D H 0.9422 -0.2193 0.6929 0.106 Uiso 1 1 calc R
C4 C 0.9843(5) -0.1516(5) 0.4149(3) 0.0636(11) Uani 1 1 d U
H4A H 1.0414 -0.1484 0.4566 0.076 Uiso 1 1 calc R
C3 C 0.7902(4) -0.6830(4) 0.1137(3) 0.0532(8) Uani 1 1 d U
C1 C 0.5186(5) -0.1786(4) 0.8590(3) 0.0648(12) Uani 1 1 d U
H1B H 0.5728 -0.1508 0.9081 0.097 Uiso 1 1 calc R
H1C H 0.4517 -0.1688 0.8570 0.097 Uiso 1 1 calc R
H1D H 0.5554 -0.1394 0.8236 0.097 Uiso 1 1 calc R
C45 C 0.8835(5) -0.6568(5) 0.1788(3) 0.0648(11) Uani 1 1 d U
H45A H 0.9050 -0.7101 0.1942 0.078 Uiso 1 1 calc R
C42 C 0.5490(5) -0.2796(5) 0.6510(4) 0.0693(13) Uani 1 1 d U
H42A H 0.6096 -0.2394 0.6289 0.104 Uiso 1 1 calc R
H42B H 0.5013 -0.3529 0.6241 0.104 Uiso 1 1 calc R
H42C H 0.5833 -0.2825 0.7019 0.104 Uiso 1 1 calc R
C46 C 0.9423(6) -0.5547(5) 0.2194(4) 0.0757(14) Uani 1 1 d U
H46A H 1.0049 -0.5386 0.2614 0.091 Uiso 1 1 calc R
C43 C 0.2348(6) -0.1722(5) 0.6660(4) 0.0786(15) Uani 1 1 d U
H43A H 0.2325 -0.1088 0.6471 0.118 Uiso 1 1 calc R
H43B H 0.2410 -0.1661 0.7180 0.118 Uiso 1 1 calc R
H43C H 0.1646 -0.2370 0.6395 0.118 Uiso 1 1 calc R
C44 C 0.3428(7) -0.5740(5) 0.7339(4) 0.090(2) Uani 1 1 d U
H44A H 0.3625 -0.6261 0.7586 0.135 Uiso 1 1 calc R
H44B H 0.3667 -0.5641 0.6895 0.135 Uiso 1 1 calc R
H44C H 0.2600 -0.6008 0.7209 0.135 Uiso 1 1 calc R
C47 C 0.9101(6) -0.4724(5) 0.1988(3) 0.0748(13) Uani 1 1 d U
H47A H 0.9492 -0.4038 0.2284 0.090 Uiso 1 1 calc R
C55 C 0.8143(5) -0.2589(4) 0.8669(3) 0.0638(12) Uani 1 1 d U
H55A H 0.7699 -0.3214 0.8877 0.096 Uiso 1 1 calc R
H55B H 0.8886 -0.2548 0.8703 0.096 Uiso 1 1 calc R
H55C H 0.7727 -0.2660 0.8156 0.096 Uiso 1 1 calc R
O11 O 0.6592(5) 0.6238(4) 0.4750(3) 0.1032(16) Uani 1 1 d U
H11B H 0.6664 0.6861 0.4763 0.155 Uiso 1 1 calc R
C73 C 0.6822(6) 0.2944(5) 0.5614(4) 0.0790(12) Uani 1 1 d U
O12 O 0.8193(6) 0.7056(4) 0.5609(4) 0.140(2) Uani 1 1 d U
C74 C 0.7178(6) 0.5087(5) 0.5391(5) 0.0905(13) Uani 1 1 d U
C52 C 0.7338(7) 0.6220(5) 0.5267(5) 0.0929(15) Uani 1 1 d U
C79 C 0.5967(9) 0.3258(7) 0.5474(6) 0.0819(14) Uani 0.70 1 d PU
C80 C 0.6150(9) 0.4328(7) 0.5336(7) 0.0875(16) Uani 0.70 1 d PU
C76 C 0.7926(10) 0.3761(8) 0.5498(7) 0.0920(15) Uani 0.70 1 d PU
C75 C 0.8139(10) 0.4857(8) 0.5419(7) 0.0953(16) Uani 0.70 1 d PU
C78 C 0.9398(11) 0.5719(9) 0.5625(8) 0.107(2) Uani 0.70 1 d PU
C49 C 0.8984(11) 0.3545(9) 0.5820(8) 0.1040(19) Uani 0.70 1 d PU
C71 C 0.675(2) 0.3502(16) 0.6346(15) 0.0822(19) Uani 0.30 1 d PU
C72 C 0.682(2) 0.5123(16) 0.6966(15) 0.086(2) Uani 0.30 1 d PU
C69 C 0.724(2) 0.4472(16) 0.5073(15) 0.086(2) Uani 0.30 1 d PU
C77 C 0.711(2) 0.3386(18) 0.5138(16) 0.0876(19) Uani 0.30 1 d PU
O1W O 0.9630(17) -0.5468(17) -0.0277(11) 0.203(8) Uani 0.50 1 d PU
C96 C 1.0298(12) 0.5452(10) 0.5831(9) 0.114(2) Uani 0.70 1 d PU
C85 C 0.665(2) 0.4595(18) 0.7547(16) 0.089(3) Uani 0.30 1 d PU
C84 C 0.686(2) 0.4587(16) 0.6283(15) 0.0837(19) Uani 0.30 1 d PU
C50 C 0.661(2) 0.3026(17) 0.7051(15) 0.083(2) Uani 0.30 1 d PU
C87 C 0.666(2) 0.3708(18) 0.7654(15) 0.087(3) Uani 0.30 1 d PU
C83 C 1.0108(12) 0.4383(10) 0.5915(9) 0.117(2) Uani 0.70 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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 Cd1 N2 147.95(14) . .
O2 Cd1 N3 106.21(13) . .
N2 Cd1 N3 89.96(14) . .
O2 Cd1 O9 85.77(16) . .
N2 Cd1 O9 122.67(17) . .
N3 Cd1 O9 89.30(15) . .
O2 Cd1 O10 100.15(15) . .
N2 Cd1 O10 88.69(15) . .
N3 Cd1 O10 131.14(15) . .
O9 Cd1 O10 52.20(15) . .
O2 Cd1 O10 74.47(16) . 2_656
N2 Cd1 O10 79.92(15) . 2_656
N3 Cd1 O10 156.67(14) . 2_656
O9 Cd1 O10 113.88(15) . 2_656
O10 Cd1 O10 70.06(17) . 2_656
O6 Cd2 N7 100.02(14) . 1_554
O6 Cd2 O3 87.67(12) . .
N7 Cd2 O3 166.42(14) 1_554 .
O6 Cd2 N6 106.34(13) . 1_554
N7 Cd2 N6 89.15(14) 1_554 1_554
O3 Cd2 N6 99.48(13) . 1_554
O6 Cd2 O5 92.84(11) . 2_645
N7 Cd2 O5 86.60(13) 1_554 2_645
O3 Cd2 O5 81.81(12) . 2_645
N6 Cd2 O5 160.79(12) 1_554 2_645
O6 Cd2 O4 140.97(11) . .
N7 Cd2 O4 118.66(12) 1_554 .
O3 Cd2 O4 53.40(10) . .
N6 Cd2 O4 80.69(12) 1_554 .
O5 Cd2 O4 84.95(11) 2_645 .
C37 O6 Cd2 122.7(3) . .
C25 O4 Cd2 85.8(2) . .
C37 O5 Cd2 129.2(3) . 2_645
C25 O3 Cd2 98.5(3) . .
C32 O2 Cd1 107.6(3) . .
N1 N2 C13 106.3(4) . .
N1 N2 Cd1 121.9(3) . .
C13 N2 Cd1 131.9(3) . .
C38 N7 N8 105.0(4) . .
C38 N7 Cd2 137.0(3) . 1_556
N8 N7 Cd2 118.0(3) . 1_556
C20 O10 Cd1 87.6(4) . .
C20 O10 Cd1 139.7(4) . 2_656
Cd1 O10 Cd1 109.94(17) . 2_656
C24 N8 N7 112.1(4) . .
C18 N5 N6 111.7(4) . .
C40 N3 N4 105.4(4) . .
C40 N3 Cd1 129.5(3) . .
N4 N3 Cd1 125.1(3) . .
C35 C41 C27 118.0(4) . .
C35 C41 C19 123.7(4) . .
C27 C41 C19 118.4(4) . .
N3 C40 C33 111.0(4) . .
N3 C40 C6 120.6(4) . .
C33 C40 C6 128.3(4) . .
N8 C24 C22 106.2(4) . .
N8 C24 C44 121.4(5) . .
C22 C24 C44 132.4(5) . .
N7 C38 C22 110.3(4) . .
N7 C38 C1 121.3(4) . .
C22 C38 C1 128.4(4) . .
N2 N1 C28 111.8(4) . .
N3 N4 C8 111.9(4) . .
C17 N6 N5 105.1(4) . .
C17 N6 Cd2 131.3(3) . 1_556
N5 N6 Cd2 121.9(3) . 1_556
O5 C37 O6 124.9(4) . .
O5 C37 C21 117.1(4) . .
O6 C37 C21 118.0(4) . .
O1 C32 O2 122.1(4) . .
O1 C32 C16 121.4(4) . .
O2 C32 C16 116.5(4) . .
C10 C35 C41 121.8(4) . .
C28 C34 C13 106.1(4) . .
C28 C34 C29 126.3(5) . .
C13 C34 C29 127.6(5) . .
C8 C33 C40 105.2(4) . .
C8 C33 C31 126.3(4) . .
C40 C33 C31 128.3(4) . .
N1 C28 C34 106.5(4) . .
N1 C28 C43 122.8(4) . .
C34 C28 C43 130.7(5) . .
C26 C31 C33 115.1(4) . .
C23 C30 C3 120.9(4) . .
C23 C30 C14 116.8(4) . .
C3 C30 C14 122.2(4) . .
C34 C29 C22 116.4(4) . .
N5 C18 C26 107.0(4) . .
N5 C18 C39 121.5(4) . .
C26 C18 C39 131.5(4) . .
C16 C27 C41 119.1(4) . .
C16 C27 C15 122.2(4) . .
C41 C27 C15 118.7(4) . .
C18 C26 C17 105.5(4) . .
C18 C26 C31 127.2(4) . .
C17 C26 C31 127.1(4) . .
O3 C25 O4 120.9(4) . .
O3 C25 C19 119.7(4) . .
O4 C25 C19 119.3(4) . .
C16 C36 C11 120.2(4) . .
C30 C23 C7 120.0(5) . .
C24 C22 C38 106.5(4) . .
C24 C22 C29 123.5(4) . .
C38 C22 C29 129.6(5) . .
C7 C21 C9 120.2(4) . .
C7 C21 C37 115.1(4) . .
C9 C21 C37 124.6(4) . .
O9 C20 O10 121.3(5) . .
O9 C20 C73 119.0(6) . .
O10 C20 C73 119.4(6) . .
C11 C19 C41 120.1(4) . .
C11 C19 C25 116.3(4) . .
C41 C19 C25 123.4(4) . .
C33 C8 N4 106.5(4) . .
C33 C8 C5 131.8(4) . .
N4 C8 C5 121.6(4) . .
N6 C17 C26 110.7(4) . .
N6 C17 C55 121.0(4) . .
C26 C17 C55 128.3(4) . .
C36 C16 C27 121.0(4) . .
C36 C16 C32 117.5(4) . .
C27 C16 C32 121.5(4) . .
C4 C15 C27 120.8(4) . .
O7 C14 O8 123.1(5) . .
O7 C14 C30 124.2(5) . .
O8 C14 C30 112.4(4) . .
N2 C13 C34 109.3(4) . .
N2 C13 C42 122.1(5) . .
C34 C13 C42 128.5(4) . .
C47 C12 C9 121.2(5) . .
C19 C11 C36 121.1(4) . .
C20 O9 Cd1 98.6(4) . .
C35 C10 C4 120.2(5) . .
C12 C9 C21 123.1(4) . .
C12 C9 C3 118.5(5) . .
C21 C9 C3 118.3(4) . .
C21 C7 C23 121.4(5) . .
C15 C4 C10 120.5(5) . .
C45 C3 C30 122.7(4) . .
C45 C3 C9 118.3(5) . .
C30 C3 C9 119.0(4) . .
C46 C45 C3 120.9(5) . .
C45 C46 C47 121.2(6) . .
C12 C47 C46 119.9(6) . .
C77 C73 C79 87.6(14) . .
C77 C73 C76 43.0(13) . .
C79 C73 C76 113.9(7) . .
C77 C73 C20 125.0(13) . .
C79 C73 C20 121.8(7) . .
C76 C73 C20 122.5(6) . .
C77 C73 C71 125.4(14) . .
C79 C73 C71 66.1(10) . .
C76 C73 C71 104.5(10) . .
C20 C73 C71 109.4(10) . .
C69 C74 C80 84.8(15) . .
C69 C74 C75 47.9(13) . .
C80 C74 C75 122.3(7) . .
C69 C74 C52 132.4(17) . .
C80 C74 C52 118.3(7) . .
C75 C74 C52 118.3(8) . .
C69 C74 C84 109.2(16) . .
C80 C74 C84 62.5(10) . .
C75 C74 C84 99.2(9) . .
C52 C74 C84 118.3(8) . .
O11 C52 O12 121.5(7) . .
O11 C52 C74 115.0(6) . .
O12 C52 C74 123.2(7) . .
C73 C79 C80 124.0(9) . .
C73 C79 C71 64.1(9) . .
C80 C79 C71 101.9(10) . .
C73 C79 C77 40.9(9) . .
C80 C79 C77 91.8(10) . .
C71 C79 C77 93.1(14) . .
C73 C79 C84 95.3(9) . .
C80 C79 C84 57.2(9) . .
C71 C79 C84 45.0(10) . .
C77 C79 C84 98.8(11) . .
C74 C80 C79 120.1(9) . .
C74 C80 C69 42.1(9) . .
C79 C80 C69 88.2(10) . .
C74 C80 C84 76.6(11) . .
C79 C80 C84 79.1(9) . .
C69 C80 C84 95.9(13) . .
C77 C76 C75 96.3(16) . .
C77 C76 C73 50.4(18) . .
C75 C76 C73 121.1(10) . .
C77 C76 C49 140.3(16) . .
C75 C76 C49 118.9(10) . .
C73 C76 C49 114.4(9) . .
C77 C76 C69 57.4(15) . .
C75 C76 C69 39.1(8) . .
C73 C76 C69 90.0(11) . .
C49 C76 C69 155.5(13) . .
C69 C75 C76 84.6(13) . .
C69 C75 C74 47.5(13) . .
C76 C75 C74 116.2(10) . .
C69 C75 C78 153.4(19) . .
C76 C75 C78 116.3(10) . .
C74 C75 C78 124.2(9) . .
C69 C75 C77 51.6(13) . .
C76 C75 C77 33.2(9) . .
C74 C75 C77 90.1(10) . .
C78 C75 C77 145.7(12) . .
C96 C78 C75 121.7(10) . .
C83 C49 C76 119.4(11) . .
C84 C71 C50 120(2) . .
C84 C71 C73 113(2) . .
C50 C71 C73 127.3(15) . .
C84 C71 C79 81.9(16) . .
C50 C71 C79 137.6(18) . .
C73 C71 C79 49.8(9) . .
C85 C72 C84 120.9(19) . .
C74 C69 C75 84.5(18) . .
C74 C69 C77 137(3) . .
C75 C69 C77 92.4(18) . .
C74 C69 C80 53.0(12) . .
C75 C69 C80 126(2) . .
C77 C69 C80 97.6(19) . .
C74 C69 C76 121(2) . .
C75 C69 C76 56.2(12) . .
C77 C69 C76 36.3(11) . .
C80 C69 C76 114.5(17) . .
C76 C77 C73 87(2) . .
C76 C77 C69 86.3(19) . .
C73 C77 C69 122(2) . .
C76 C77 C79 118(2) . .
C73 C77 C79 51.5(12) . .
C69 C77 C79 82.2(16) . .
C76 C77 C75 50.4(12) . .
C73 C77 C75 114.2(19) . .
C69 C77 C75 36.1(11) . .
C79 C77 C75 102.2(12) . .
C83 C96 C78 122.7(12) . .
C87 C85 C72 128(3) . .
C72 C84 C71 113(2) . .
C72 C84 C80 135.8(17) . .
C71 C84 C80 96.5(16) . .
C72 C84 C74 133.2(16) . .
C71 C84 C74 113.2(18) . .
C80 C84 C74 40.9(8) . .
C72 C84 C79 143.9(19) . .
C71 C84 C79 53.2(12) . .
C80 C84 C79 43.7(7) . .
C74 C84 C79 73.2(10) . .
C87 C50 C71 117.5(19) . .
C85 C87 C50 119(3) . .
C49 C83 C96 120.1(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.240(3) .
Cd1 N2 2.255(4) .
Cd1 N3 2.286(4) .
Cd1 O9 2.310(4) .
Cd1 O10 2.535(5) .
Cd1 O10 2.542(5) 2_656
Cd2 O6 2.248(3) .
Cd2 N7 2.255(4) 1_554
Cd2 O3 2.305(3) .
Cd2 N6 2.321(4) 1_554
Cd2 O5 2.409(3) 2_645
Cd2 O4 2.569(3) .
O6 C37 1.261(6) .
O4 C25 1.275(5) .
O5 C37 1.257(6) .
O5 Cd2 2.409(3) 2_645
O3 C25 1.258(5) .
O2 C32 1.270(5) .
N2 N1 1.340(6) .
N2 C13 1.344(5) .
N7 C38 1.338(6) .
N7 N8 1.361(5) .
N7 Cd2 2.255(4) 1_556
O10 C20 1.232(8) .
O10 Cd1 2.542(5) 2_656
O8 C14 1.321(7) .
O1 C32 1.232(6) .
N8 C24 1.345(6) .
N5 C18 1.349(6) .
N5 N6 1.356(5) .
N3 C40 1.331(5) .
N3 N4 1.346(5) .
C41 C35 1.414(6) .
C41 C27 1.432(5) .
C41 C19 1.434(6) .
C40 C33 1.401(6) .
C40 C6 1.502(7) .
C24 C22 1.372(7) .
C24 C44 1.473(8) .
C38 C22 1.390(7) .
C38 C1 1.490(7) .
N1 C28 1.350(6) .
N4 C8 1.359(5) .
N6 C17 1.345(6) .
N6 Cd2 2.321(4) 1_556
O7 C14 1.213(6) .
C37 C21 1.524(6) .
C32 C16 1.518(6) .
C35 C10 1.373(7) .
C34 C28 1.374(7) .
C34 C13 1.401(7) .
C34 C29 1.496(6) .
C33 C8 1.374(6) .
C33 C31 1.507(6) .
C28 C43 1.517(8) .
C31 C26 1.496(6) .
C30 C23 1.376(7) .
C30 C3 1.412(7) .
C30 C14 1.507(6) .
C29 C22 1.508(6) .
C18 C26 1.377(6) .
C18 C39 1.504(7) .
C27 C16 1.421(6) .
C27 C15 1.433(6) .
C26 C17 1.396(6) .
C25 C19 1.495(5) .
C36 C16 1.363(6) .
C36 C11 1.410(6) .
C23 C7 1.404(6) .
C21 C7 1.372(7) .
C21 C9 1.427(7) .
C20 O9 1.224(7) .
C20 C73 1.516(7) .
C19 C11 1.371(6) .
C8 C5 1.479(7) .
C17 C55 1.499(7) .
C15 C4 1.369(8) .
C13 C42 1.482(7) .
C12 C47 1.356(8) .
C12 C9 1.417(7) .
C10 C4 1.400(8) .
C9 C3 1.447(6) .
C3 C45 1.410(7) .
C45 C46 1.357(8) .
C46 C47 1.413(9) .
O11 C52 1.213(9) .
C73 C77 1.14(3) .
C73 C79 1.368(11) .
C73 C76 1.482(14) .
C73 C71 1.61(3) .
O12 C52 1.211(9) .
C74 C69 1.07(2) .
C74 C80 1.281(13) .
C74 C75 1.451(13) .
C74 C52 1.510(8) .
C74 C84 1.90(3) .
C79 C80 1.425(12) .
C79 C71 1.64(3) .
C79 C77 1.75(3) .
C79 C84 2.03(2) .
C80 C69 1.60(3) .
C80 C84 1.73(3) .
C76 C77 1.01(3) .
C76 C75 1.425(13) .
C76 C49 1.555(16) .
C76 C69 1.71(2) .
C75 C69 1.08(2) .
C75 C78 1.505(16) .
C75 C77 1.84(2) .
C78 C96 1.383(18) .
C49 C83 1.391(18) .
C71 C84 1.45(3) .
C71 C50 1.51(4) .
C72 C85 1.34(4) .
C72 C84 1.50(3) .
C69 C77 1.44(3) .
O1W O1W 1.42(4) 2_745
C96 C83 1.399(18) .
C85 C87 1.25(3) .
C50 C87 1.43(3) .
