#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:04:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179650 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/03/4510332.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_4510332
loop_
_publ_author_name
'Xu, Bing'
'Xie, Juan'
'Hu, Huai-Ming'
'Yang, Xiao-Le'
'Dong, Fa-Xin'
'Yang, Meng-Lin'
'Xue, Gang-Lin'
_publ_section_title
;
 Synthesis, Crystal Structure, and Luminescence of Zn/Cd Coordination
 Polymers with a New Fuctionalized Terpyridyl Carboxylate Ligand
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1629
_journal_paper_doi               10.1021/cg4016977
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2(C44 H28 Cd N6 O4), 2(O0.50)'
_chemical_formula_sum            'C88 H56 Cd2 N12 O9'
_chemical_formula_weight         1650.25
_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                99.002(3)
_cell_angle_beta                 96.346(4)
_cell_angle_gamma                116.734(2)
_cell_formula_units_Z            1
_cell_length_a                   11.605(2)
_cell_length_b                   12.340(2)
_cell_length_c                   14.606(4)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.22
_cell_volume                     1805.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9189
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0328P)²+0.5832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                5550
_reflns_number_total             6321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4016977_si_008.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1805.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510332
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 0.887798(19) 0.997182(17) 0.242228(14) 0.04271(8) Uani 1 1 d .
N1 N 0.0942(2) 0.1649(2) 0.27018(17) 0.0460(5) Uani 1 1 d .
N2 N 0.5713(2) 0.47776(19) 0.36304(15) 0.0395(5) Uani 1 1 d .
N3 N 1.0041(3) 0.4853(3) 0.3676(2) 0.0621(7) Uani 1 1 d .
N4 N 0.9259(2) 1.8303(2) 0.22576(16) 0.0457(5) Uani 1 1 d .
N5 N 1.0689(2) 1.50965(19) 0.13281(15) 0.0400(5) Uani 1 1 d .
N6 N 1.4865(3) 1.4885(3) 0.1193(2) 0.0665(7) Uani 1 1 d .
O1 O 0.8693(2) 1.05501(19) 0.39566(16) 0.0668(6) Uani 1 1 d .
O2 O 0.70203(19) 0.88146(18) 0.30984(14) 0.0522(5) Uani 1 1 d .
O3 O 0.7904(2) 0.93754(19) 0.08004(15) 0.0625(6) Uani 1 1 d .
O4 O 0.80265(19) 1.10652(18) 0.16496(14) 0.0507(5) Uani 1 1 d .
C1 C 0.1050(3) 0.2677(3) 0.3247(2) 0.0516(7) Uani 1 1 d .
H1 H 0.0293 0.2657 0.3417 0.062 Uiso 1 1 calc R
C2 C 0.2214(3) 0.3760(3) 0.3570(2) 0.0475(7) Uani 1 1 d .
H2 H 0.2233 0.4456 0.3941 0.057 Uiso 1 1 calc R
C3 C 0.3357(2) 0.3816(2) 0.33433(18) 0.0387(6) Uani 1 1 d .
C4 C 0.3243(3) 0.2765(2) 0.2753(2) 0.0463(7) Uani 1 1 d .
H4 H 0.3983 0.2770 0.2561 0.056 Uiso 1 1 calc R
C5 C 0.2041(3) 0.1718(3) 0.2452(2) 0.0494(7) Uani 1 1 d .
H5 H 0.1987 0.1023 0.2055 0.059 Uiso 1 1 calc R
C6 C 0.4663(2) 0.4950(2) 0.37084(18) 0.0383(6) Uani 1 1 d .
C7 C 0.4778(3) 0.6095(2) 0.40937(18) 0.0403(6) Uani 1 1 d .
H7 H 0.4026 0.6175 0.4143 0.048 Uiso 1 1 calc R
C8 C 0.6012(3) 0.7128(2) 0.44068(17) 0.0387(6) Uani 1 1 d .
C9 C 0.7097(3) 0.6954(2) 0.43058(18) 0.0410(6) Uani 1 1 d .
H9 H 0.7943 0.7627 0.4491 0.049 Uiso 1 1 calc R
C10 C 0.6910(2) 0.5770(2) 0.39269(18) 0.0385(6) Uani 1 1 d .
C11 C 0.8789(3) 0.4068(3) 0.3270(2) 0.0616(8) Uani 1 1 d .
H11 H 0.8592 0.3288 0.2917 0.074 Uiso 1 1 calc R
C12 C 0.7772(3) 0.4330(3) 0.3338(2) 0.0542(7) Uani 1 1 d .
H12 H 0.6914 0.3734 0.3044 0.065 Uiso 1 1 calc R
C13 C 0.8022(3) 0.5488(2) 0.38440(19) 0.0416(6) Uani 1 1 d .
C14 C 0.9319(3) 0.6325(3) 0.4256(2) 0.0543(7) Uani 1 1 d .
H14 H 0.9550 0.7121 0.4595 0.065 Uiso 1 1 calc R
C15 C 1.0270(3) 0.5956(3) 0.4155(2) 0.0638(9) Uani 1 1 d .
H15 H 1.1138 0.6529 0.4446 0.077 Uiso 1 1 calc R
C16 C 0.6143(3) 0.8337(2) 0.48928(18) 0.0404(6) Uani 1 1 d .
C17 C 0.5460(3) 0.8316(3) 0.5628(2) 0.0539(7) Uani 1 1 d .
H17 H 0.4930 0.7559 0.5769 0.065 Uiso 1 1 calc R
C18 C 0.5563(4) 0.9402(3) 0.6147(2) 0.0690(9) Uani 1 1 d .
H18 H 0.5085 0.9372 0.6622 0.083 Uiso 1 1 calc R
C19 C 0.6371(4) 1.0524(3) 0.5963(2) 0.0697(10) Uani 1 1 d .
H19 H 0.6461 1.1259 0.6324 0.084 Uiso 1 1 calc R
C20 C 0.7044(3) 1.0562(3) 0.5249(2) 0.0602(8) Uani 1 1 d .
H20 H 0.7592 1.1331 0.5132 0.072 Uiso 1 1 calc R
C21 C 0.6935(3) 0.9490(2) 0.46931(19) 0.0431(6) Uani 1 1 d .
C22 C 0.7593(3) 0.9611(3) 0.3859(2) 0.0458(7) Uani 1 1 d .
C23 C 0.8185(3) 1.7213(3) 0.1906(2) 0.0542(8) Uani 1 1 d .
H23 H 0.7371 1.7195 0.1875 0.065 Uiso 1 1 calc R
C24 C 0.8193(3) 1.6118(3) 0.1588(2) 0.0495(7) Uani 1 1 d .
H24 H 0.7405 1.5382 0.1353 0.059 Uiso 1 1 calc R
C25 C 0.9383(2) 1.6110(2) 0.16163(18) 0.0384(6) Uani 1 1 d .
C26 C 1.0507(3) 1.7237(3) 0.2012(2) 0.0508(7) Uani 1 1 d .
H26 H 1.1333 1.7277 0.2071 0.061 Uiso 1 1 calc R
C27 C 1.0407(3) 1.8287(3) 0.2316(2) 0.0533(7) Uani 1 1 d .
H27 H 1.1178 1.9030 0.2577 0.064 Uiso 1 1 calc R
C28 C 0.9478(2) 1.4975(2) 0.12304(18) 0.0374(6) Uani 1 1 d .
C29 C 0.8366(3) 1.3857(2) 0.07700(18) 0.0412(6) Uani 1 1 d .
H29 H 0.7537 1.3809 0.0697 0.049 Uiso 1 1 calc R
C30 C 0.8496(2) 1.2820(2) 0.04213(18) 0.0386(6) Uani 1 1 d .
C31 C 0.9758(3) 1.2955(2) 0.05399(18) 0.0407(6) Uani 1 1 d .
H31 H 0.9885 1.2275 0.0322 0.049 Uiso 1 1 calc R
C32 C 1.0832(2) 1.4101(2) 0.09831(18) 0.0374(6) Uani 1 1 d .
C33 C 1.4523(3) 1.5653(3) 0.1686(2) 0.0599(8) Uani 1 1 d .
H33 H 1.5191 1.6390 0.2083 0.072 Uiso 1 1 calc R
C34 C 1.3235(3) 1.5427(3) 0.1647(2) 0.0476(7) Uani 1 1 d .
H34 H 1.3054 1.6005 0.2003 0.057 Uiso 1 1 calc R
C35 C 1.2218(3) 1.4330(2) 0.10736(18) 0.0412(6) Uani 1 1 d .
C36 C 1.2562(3) 1.3509(3) 0.0576(2) 0.0520(7) Uani 1 1 d .
H36 H 1.1914 1.2749 0.0195 0.062 Uiso 1 1 calc R
C37 C 1.3876(3) 1.3833(3) 0.0653(3) 0.0643(9) Uani 1 1 d .
H37 H 1.4085 1.3274 0.0301 0.077 Uiso 1 1 calc R
C38 C 0.7338(2) 1.1651(2) -0.01381(18) 0.0394(6) Uani 1 1 d .
C39 C 0.6529(3) 1.1734(3) -0.08797(19) 0.0491(7) Uani 1 1 d .
H39 H 0.6716 1.2513 -0.0989 0.059 Uiso 1 1 calc R
C40 C 0.5463(3) 1.0684(3) -0.1450(2) 0.0535(7) Uani 1 1 d .
H40 H 0.4926 1.0759 -0.1930 0.064 Uiso 1 1 calc R
C41 C 0.5194(3) 0.9528(3) -0.1308(2) 0.0565(8) Uani 1 1 d .
H41 H 0.4480 0.8817 -0.1697 0.068 Uiso 1 1 calc R
C42 C 0.5979(3) 0.9421(3) -0.0590(2) 0.0499(7) Uani 1 1 d .
H42 H 0.5806 0.8634 -0.0509 0.060 Uiso 1 1 calc R
C43 C 0.7033(3) 1.0475(2) 0.00188(18) 0.0399(6) Uani 1 1 d .
C44 C 0.7710(3) 1.0307(3) 0.0881(2) 0.0424(6) Uani 1 1 d .
O5 O 0.0296(8) 0.9824(9) 0.0465(5) 0.150(3) Uani 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Cd1 N1 103.76(8) 1_545 1_665
N4 Cd1 O1 110.17(8) 1_545 .
N1 Cd1 O1 90.50(8) 1_665 .
N4 Cd1 O4 145.73(8) 1_545 .
N1 Cd1 O4 89.43(7) 1_665 .
O1 Cd1 O4 101.05(8) . .
N4 Cd1 O3 90.22(7) 1_545 .
N1 Cd1 O3 110.18(8) 1_665 .
O1 Cd1 O3 146.96(8) . .
O4 Cd1 O3 55.52(7) . .
N4 Cd1 O2 87.96(7) 1_545 .
N1 Cd1 O2 145.78(8) 1_665 .
O1 Cd1 O2 55.37(7) . .
O4 Cd1 O2 98.75(7) . .
O3 Cd1 O2 101.67(8) . .
C1 N1 C5 116.7(2) . .
C1 N1 Cd1 113.41(17) . 1_445
C5 N1 Cd1 129.77(18) . 1_445
C10 N2 C6 117.9(2) . .
C15 N3 C11 115.3(3) . .
C23 N4 C27 116.1(2) . .
C23 N4 Cd1 114.06(17) . 1_565
C27 N4 Cd1 128.87(18) . 1_565
C28 N5 C32 118.7(2) . .
C33 N6 C37 115.8(3) . .
C22 O1 Cd1 93.20(18) . .
C22 O2 Cd1 88.68(16) . .
C44 O3 Cd1 90.66(17) . .
C44 O4 Cd1 91.52(16) . .
N1 C1 C2 123.6(3) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 119.6(3) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 116.9(2) . .
C2 C3 C6 122.2(2) . .
C4 C3 C6 120.9(2) . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 123.1(3) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
N2 C6 C7 122.6(2) . .
N2 C6 C3 115.3(2) . .
C7 C6 C3 122.0(2) . .
C6 C7 C8 120.0(2) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C9 117.4(2) . .
C7 C8 C16 120.1(2) . .
C9 C8 C16 122.4(2) . .
C10 C9 C8 119.5(2) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
N2 C10 C9 122.5(2) . .
N2 C10 C13 114.4(2) . .
C9 C10 C13 123.0(2) . .
N3 C11 C12 124.3(3) . .
N3 C11 H11 117.8 . .
C12 C11 H11 117.8 . .
C11 C12 C13 119.9(3) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 116.7(3) . .
C14 C13 C10 123.4(2) . .
C12 C13 C10 119.9(2) . .
C13 C14 C15 118.7(3) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
N3 C15 C14 125.1(3) . .
N3 C15 H15 117.5 . .
C14 C15 H15 117.5 . .
C17 C16 C21 118.5(2) . .
C17 C16 C8 116.8(2) . .
C21 C16 C8 124.7(2) . .
C18 C17 C16 121.0(3) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C19 C18 C17 119.9(3) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C20 C19 C18 119.9(3) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 121.9(3) . .
C19 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
C20 C21 C16 118.8(3) . .
C20 C21 C22 118.0(3) . .
C16 C21 C22 123.0(2) . .
O2 C22 O1 122.7(3) . .
O2 C22 C21 119.7(2) . .
O1 C22 C21 117.5(3) . .
N4 C23 C24 124.4(3) . .
N4 C23 H23 117.8 . .
C24 C23 H23 117.8 . .
C23 C24 C25 119.4(3) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C25 C26 116.4(2) . .
C24 C25 C28 122.7(2) . .
C26 C25 C28 120.9(2) . .
C27 C26 C25 120.1(3) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
N4 C27 C26 123.4(3) . .
N4 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
N5 C28 C29 122.1(2) . .
N5 C28 C25 116.2(2) . .
C29 C28 C25 121.7(2) . .
C30 C29 C28 119.9(2) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 117.4(2) . .
C29 C30 C38 120.7(2) . .
C31 C30 C38 121.7(2) . .
C30 C31 C32 120.1(2) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
N5 C32 C31 121.8(2) . .
N5 C32 C35 115.4(2) . .
C31 C32 C35 122.8(2) . .
N6 C33 C34 124.1(3) . .
N6 C33 H33 117.9 . .
C34 C33 H33 117.9 . .
C35 C34 C33 119.3(3) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C36 C35 C34 117.1(3) . .
C36 C35 C32 122.9(3) . .
C34 C35 C32 120.0(2) . .
C37 C36 C35 119.1(3) . .
C37 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
N6 C37 C36 124.7(3) . .
N6 C37 H37 117.7 . .
C36 C37 H37 117.7 . .
C43 C38 C39 118.4(2) . .
C43 C38 C30 123.6(2) . .
C39 C38 C30 118.0(2) . .
C40 C39 C38 121.3(3) . .
C40 C39 H39 119.4 . .
C38 C39 H39 119.4 . .
C41 C40 C39 119.9(3) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
C40 C41 C42 119.9(3) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C43 121.1(3) . .
C41 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C38 C43 C42 119.4(2) . .
C38 C43 C44 122.1(2) . .
C42 C43 C44 118.2(2) . .
O4 C44 O3 122.3(3) . .
O4 C44 C43 119.4(2) . .
O3 C44 C43 118.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.276(2) 1_545
Cd1 N1 2.290(2) 1_665
Cd1 O1 2.307(2) .
Cd1 O4 2.3453(18) .
Cd1 O3 2.355(2) .
Cd1 O2 2.4092(19) .
N1 C1 1.333(3) .
N1 C5 1.335(3) .
N1 Cd1 2.290(2) 1_445
N2 C10 1.337(3) .
N2 C6 1.341(3) .
N3 C15 1.323(4) .
N3 C11 1.328(4) .
N4 C23 1.327(3) .
N4 C27 1.335(3) .
N4 Cd1 2.276(2) 1_565
N5 C28 1.334(3) .
N5 C32 1.341(3) .
N6 C33 1.328(4) .
N6 C37 1.328(4) .
O1 C22 1.254(3) .
O2 C22 1.245(3) .
O3 C44 1.258(3) .
O4 C44 1.241(3) .
C1 C2 1.368(4) .
C1 H1 0.9300 .
C2 C3 1.377(4) .
C2 H2 0.9300 .
C3 C4 1.383(4) .
C3 C6 1.490(4) .
C4 C5 1.369(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.377(3) .
C7 C8 1.384(4) .
C7 H7 0.9300 .
C8 C9 1.388(3) .
C8 C16 1.481(3) .
C9 C10 1.387(3) .
C9 H9 0.9300 .
C10 C13 1.492(3) .
C11 C12 1.367(4) .
C11 H11 0.9300 .
C12 C13 1.386(4) .
C12 H12 0.9300 .
C13 C14 1.379(4) .
C14 C15 1.383(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.400(4) .
C16 C21 1.403(4) .
C17 C18 1.379(4) .
C17 H17 0.9300 .
C18 C19 1.368(5) .
C18 H18 0.9300 .
C19 C20 1.365(4) .
C19 H19 0.9300 .
C20 C21 1.384(4) .
C20 H20 0.9300 .
C21 C22 1.499(4) .
C23 C24 1.363(4) .
C23 H23 0.9300 .
C24 C25 1.381(4) .
C24 H24 0.9300 .
C25 C26 1.386(4) .
C25 C28 1.482(3) .
C26 C27 1.362(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.391(4) .
C29 C30 1.381(3) .
C29 H29 0.9300 .
C30 C31 1.385(4) .
C30 C38 1.483(4) .
C31 C32 1.386(4) .
C31 H31 0.9300 .
C32 C35 1.488(3) .
C33 C34 1.385(4) .
C33 H33 0.9300 .
C34 C35 1.384(4) .
C34 H34 0.9300 .
C35 C36 1.382(4) .
C36 C37 1.378(4) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C43 1.394(4) .
C38 C39 1.400(4) .
C39 C40 1.376(4) .
C39 H39 0.9300 .
C40 C41 1.372(4) .
C40 H40 0.9300 .
C41 C42 1.373(4) .
C41 H41 0.9300 .
C42 C43 1.394(4) .
C42 H42 0.9300 .
C43 C44 1.503(4) .
O5 O5 1.659(16) 2_575
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
N4 Cd1 O1 C22 -71.64(19) 1_545
N1 Cd1 O1 C22 -176.51(18) 1_665
O4 Cd1 O1 C22 93.98(17) .
O3 Cd1 O1 C22 53.3(2) .
O2 Cd1 O1 C22 0.92(15) .
N4 Cd1 O2 C22 115.43(16) 1_545
N1 Cd1 O2 C22 3.7(2) 1_665
O1 Cd1 O2 C22 -0.92(15) .
O4 Cd1 O2 C22 -98.35(16) .
O3 Cd1 O2 C22 -154.77(15) .
N4 Cd1 O3 C44 -178.92(17) 1_545
N1 Cd1 O3 C44 -74.16(17) 1_665
O1 Cd1 O3 C44 51.4(2) .
O4 Cd1 O3 C44 0.45(15) .
O2 Cd1 O3 C44 93.12(16) .
N4 Cd1 O4 C44 0.6(2) 1_545
N1 Cd1 O4 C44 114.71(16) 1_665
O1 Cd1 O4 C44 -154.89(15) .
O3 Cd1 O4 C44 -0.46(15) .
O2 Cd1 O4 C44 -98.66(16) .
C5 N1 C1 C2 -1.6(4) .
Cd1 N1 C1 C2 174.5(2) 1_445
N1 C1 C2 C3 -1.0(5) .
C1 C2 C3 C4 2.9(4) .
C1 C2 C3 C6 -177.3(3) .
C2 C3 C4 C5 -2.4(4) .
C6 C3 C4 C5 177.8(2) .
C1 N1 C5 C4 2.1(4) .
Cd1 N1 C5 C4 -173.2(2) 1_445
C3 C4 C5 N1 -0.1(4) .
C10 N2 C6 C7 -1.2(4) .
C10 N2 C6 C3 178.5(2) .
C2 C3 C6 N2 164.1(2) .
C4 C3 C6 N2 -16.1(4) .
C2 C3 C6 C7 -16.2(4) .
C4 C3 C6 C7 163.6(3) .
N2 C6 C7 C8 0.9(4) .
C3 C6 C7 C8 -178.7(2) .
C6 C7 C8 C9 0.6(4) .
C6 C7 C8 C16 -175.0(2) .
C7 C8 C9 C10 -1.8(4) .
C16 C8 C9 C10 173.7(2) .
C6 N2 C10 C9 -0.1(4) .
C6 N2 C10 C13 178.1(2) .
C8 C9 C10 N2 1.6(4) .
C8 C9 C10 C13 -176.5(2) .
C15 N3 C11 C12 -1.2(5) .
N3 C11 C12 C13 1.0(5) .
C11 C12 C13 C14 0.2(4) .
C11 C12 C13 C10 -179.3(3) .
N2 C10 C13 C14 -168.4(3) .
C9 C10 C13 C14 9.8(4) .
N2 C10 C13 C12 11.1(4) .
C9 C10 C13 C12 -170.7(3) .
C12 C13 C14 C15 -1.2(4) .
C10 C13 C14 C15 178.3(3) .
C11 N3 C15 C14 0.2(5) .
C13 C14 C15 N3 1.0(5) .
C7 C8 C16 C17 48.9(3) .
C9 C8 C16 C17 -126.5(3) .
C7 C8 C16 C21 -133.8(3) .
C9 C8 C16 C21 50.9(4) .
C21 C16 C17 C18 -0.1(4) .
C8 C16 C17 C18 177.4(3) .
C16 C17 C18 C19 -1.8(5) .
C17 C18 C19 C20 1.8(5) .
C18 C19 C20 C21 0.2(5) .
C19 C20 C21 C16 -2.1(5) .
C19 C20 C21 C22 173.4(3) .
C17 C16 C21 C20 2.0(4) .
C8 C16 C21 C20 -175.3(3) .
C17 C16 C21 C22 -173.2(3) .
C8 C16 C21 C22 9.5(4) .
Cd1 O2 C22 O1 1.7(3) .
Cd1 O2 C22 C21 179.1(2) .
Cd1 O1 C22 O2 -1.7(3) .
Cd1 O1 C22 C21 -179.2(2) .
C20 C21 C22 O2 -139.4(3) .
C16 C21 C22 O2 35.9(4) .
C20 C21 C22 O1 38.2(4) .
C16 C21 C22 O1 -146.6(3) .
C27 N4 C23 C24 -1.8(5) .
Cd1 N4 C23 C24 167.7(3) 1_565
N4 C23 C24 C25 -0.5(5) .
C23 C24 C25 C26 2.6(4) .
C23 C24 C25 C28 -176.2(3) .
C24 C25 C26 C27 -2.5(4) .
C28 C25 C26 C27 176.3(3) .
C23 N4 C27 C26 2.0(5) .
Cd1 N4 C27 C26 -165.7(2) 1_565
C25 C26 C27 N4 0.2(5) .
C32 N5 C28 C29 -1.1(4) .
C32 N5 C28 C25 -179.4(2) .
C24 C25 C28 N5 -178.3(2) .
C26 C25 C28 N5 2.9(4) .
C24 C25 C28 C29 3.3(4) .
C26 C25 C28 C29 -175.4(3) .
N5 C28 C29 C30 1.9(4) .
C25 C28 C29 C30 -179.9(2) .
C28 C29 C30 C31 -0.9(4) .
C28 C29 C30 C38 -175.1(2) .
C29 C30 C31 C32 -0.8(4) .
C38 C30 C31 C32 173.3(2) .
C28 N5 C32 C31 -0.7(4) .
C28 N5 C32 C35 176.8(2) .
C30 C31 C32 N5 1.6(4) .
C30 C31 C32 C35 -175.7(2) .
C37 N6 C33 C34 -1.4(5) .
N6 C33 C34 C35 0.9(5) .
C33 C34 C35 C36 0.8(4) .
C33 C34 C35 C32 -176.8(2) .
N5 C32 C35 C36 -164.8(2) .
C31 C32 C35 C36 12.6(4) .
N5 C32 C35 C34 12.6(3) .
C31 C32 C35 C34 -170.0(2) .
C34 C35 C36 C37 -1.8(4) .
C32 C35 C36 C37 175.7(3) .
C33 N6 C37 C36 0.2(5) .
C35 C36 C37 N6 1.4(5) .
C29 C30 C38 C43 -133.2(3) .
C31 C30 C38 C43 52.9(4) .
C29 C30 C38 C39 48.5(3) .
C31 C30 C38 C39 -125.5(3) .
C43 C38 C39 C40 -0.6(4) .
C30 C38 C39 C40 177.8(3) .
C38 C39 C40 C41 -1.4(4) .
C39 C40 C41 C42 0.8(5) .
C40 C41 C42 C43 1.8(4) .
C39 C38 C43 C42 3.1(4) .
C30 C38 C43 C42 -175.2(2) .
C39 C38 C43 C44 -170.4(2) .
C30 C38 C43 C44 11.2(4) .
C41 C42 C43 C38 -3.8(4) .
C41 C42 C43 C44 170.1(3) .
Cd1 O4 C44 O3 0.8(3) .
Cd1 O4 C44 C43 178.9(2) .
Cd1 O3 C44 O4 -0.8(3) .
Cd1 O3 C44 C43 -178.9(2) .
C38 C43 C44 O4 35.7(4) .
C42 C43 C44 O4 -138.0(3) .
C38 C43 C44 O3 -146.2(3) .
C42 C43 C44 O3 40.2(4) .
