#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/59/4505995.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_4505995
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         'C50 H40 Cd2 N4 O10.50'
_chemical_formula_sum            'C50 H40 Cd2 N4 O10.5'
_chemical_formula_weight         1089.66
_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                101.070(5)
_cell_angle_beta                 100.043(5)
_cell_angle_gamma                92.132(5)
_cell_formula_units_Z            2
_cell_length_a                   10.426(5)
_cell_length_b                   14.228(5)
_cell_length_c                   15.195(5)
_cell_measurement_reflns_used    3555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1117
_cell_measurement_theta_min      2.9195
_cell_volume                     2172.4(15)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13726
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_correction_T_min  0.8178
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7632
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0435
_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)+(0.0159P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                5276
_reflns_number_total             7632
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg3000526_si_002.cif
_cod_data_source_block           Compound-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan'' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C50 H40 Cd2 N4 O10.50'
_cod_database_code               4505995
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 0.29167(3) 0.26602(2) 0.60327(2) 0.03930(11) Uani 1 1 d U
Cd2 Cd 0.13859(3) -0.58233(2) 0.44706(2) 0.03748(11) Uani 1 1 d U
C1 C -0.0447(5) -0.2909(3) 0.7092(4) 0.0483(14) Uani 1 1 d .
C2 C 0.0060(5) -0.2340(3) 0.8041(3) 0.0436(13) Uani 1 1 d .
C3 C -0.0413(5) -0.2548(4) 0.8770(4) 0.0593(15) Uani 1 1 d .
H3 H -0.1044 -0.3052 0.8687 0.071 Uiso 1 1 calc R
C4 C 0.0056(6) -0.2000(4) 0.9636(4) 0.0664(16) Uani 1 1 d .
H4 H -0.0250 -0.2150 1.0136 0.080 Uiso 1 1 calc R
C5 C 0.0972(5) -0.1236(4) 0.9763(3) 0.0548(15) Uani 1 1 d .
H5 H 0.1268 -0.0865 1.0343 0.066 Uiso 1 1 calc R
C6 C 0.1436(5) -0.1030(3) 0.9036(3) 0.0504(14) Uani 1 1 d .
C7 C 0.1007(5) -0.1601(3) 0.8163(3) 0.0471(13) Uani 1 1 d .
H7 H 0.1359 -0.1481 0.7670 0.057 Uiso 1 1 calc R
C8 C 0.2703(6) 0.0394(3) 0.9903(3) 0.0649(17) Uani 1 1 d .
H8A H 0.3224 0.0123 1.0373 0.078 Uiso 1 1 calc R
H8B H 0.1918 0.0611 1.0114 0.078 Uiso 1 1 calc R
C9 C 0.3460(6) 0.1208(3) 0.9697(3) 0.0545(15) Uani 1 1 d .
C10 C 0.4783(6) 0.1386(3) 1.0038(3) 0.0588(16) Uani 1 1 d .
H10 H 0.5220 0.0979 1.0379 0.071 Uiso 1 1 calc R
C11 C 0.5460(5) 0.2170(3) 0.9872(3) 0.0492(14) Uani 1 1 d .
H11 H 0.6348 0.2285 1.0112 0.059 Uiso 1 1 calc R
C12 C 0.4849(5) 0.2786(3) 0.9359(3) 0.0400(12) Uani 1 1 d .
C13 C 0.3530(5) 0.2583(3) 0.8997(3) 0.0458(13) Uani 1 1 d .
H13 H 0.3100 0.2977 0.8638 0.055 Uiso 1 1 calc R
C14 C 0.2852(5) 0.1814(4) 0.9161(3) 0.0530(14) Uani 1 1 d .
H14 H 0.1968 0.1693 0.8909 0.064 Uiso 1 1 calc R
C15 C 0.5562(4) 0.3667(3) 0.9248(3) 0.0380(12) Uani 1 1 d .
C16 C 0.6428(4) 0.4198(3) 1.0011(3) 0.0510(14) Uani 1 1 d .
H16 H 0.6598 0.3957 1.0543 0.061 Uiso 1 1 calc R
C17 C 0.7028(5) 0.5066(4) 0.9988(4) 0.0561(16) Uani 1 1 d .
H17 H 0.7596 0.5407 1.0500 0.067 Uiso 1 1 calc R
C18 C 0.6786(5) 0.5430(4) 0.9203(4) 0.0568(16) Uani 1 1 d .
H18 H 0.7191 0.6018 0.9185 0.068 Uiso 1 1 calc R
C19 C 0.5942(4) 0.4923(3) 0.8444(3) 0.0464(13) Uani 1 1 d .
H19 H 0.5774 0.5174 0.7917 0.056 Uiso 1 1 calc R
C20 C 0.5338(4) 0.4034(3) 0.8460(3) 0.0342(11) Uani 1 1 d .
C21 C 0.4473(5) 0.3513(3) 0.7591(3) 0.0376(11) Uani 1 1 d .
C22 C 0.1338(5) 0.0849(3) 0.6558(4) 0.0557(15) Uani 1 1 d .
H22 H 0.1113 0.1209 0.7080 0.067 Uiso 1 1 calc R
C23 C 0.1055(5) -0.0107(3) 0.6264(3) 0.0519(14) Uani 1 1 d .
H23 H 0.0611 -0.0519 0.6534 0.062 Uiso 1 1 calc R
C24 C 0.2109(5) 0.0465(3) 0.5345(3) 0.0462(13) Uani 1 1 d .
H24 H 0.2521 0.0498 0.4854 0.055 Uiso 1 1 calc R
C25 C 0.1574(4) -0.1305(3) 0.4946(3) 0.0476(14) Uani 1 1 d .
H25A H 0.1693 -0.1265 0.4335 0.057 Uiso 1 1 calc R
H25B H 0.0744 -0.1661 0.4898 0.057 Uiso 1 1 calc R
C26 C 0.2661(5) -0.1822(3) 0.5385(3) 0.0514(15) Uani 1 1 d .
H26A H 0.3490 -0.1476 0.5410 0.062 Uiso 1 1 calc R
H26B H 0.2560 -0.1833 0.6006 0.062 Uiso 1 1 calc R
C27 C 0.3240(4) -0.3116(3) 0.4142(3) 0.0431(12) Uani 1 1 d .
H27 H 0.3704 -0.2742 0.3848 0.052 Uiso 1 1 calc R
C28 C 0.2985(4) -0.4080(3) 0.3931(3) 0.0419(12) Uani 1 1 d .
H28 H 0.3254 -0.4487 0.3452 0.050 Uiso 1 1 calc R
C29 C 0.2102(4) -0.3574(3) 0.5086(3) 0.0354(11) Uani 1 1 d .
H29 H 0.1644 -0.3553 0.5562 0.042 Uiso 1 1 calc R
C30 C 0.3835(4) -0.7323(3) 0.4451(3) 0.0363(12) Uani 1 1 d .
C31 C 0.4480(4) -0.7172(3) 0.3686(3) 0.0346(11) Uani 1 1 d .
C32 C 0.5051(5) -0.6250(3) 0.3755(3) 0.0457(13) Uani 1 1 d .
H32 H 0.4873 -0.5747 0.4196 0.055 Uiso 1 1 calc R
C33 C 0.5866(5) -0.6076(4) 0.3184(4) 0.0587(15) Uani 1 1 d .
H33 H 0.6248 -0.5461 0.3243 0.070 Uiso 1 1 calc R
C34 C 0.6125(5) -0.6816(4) 0.2514(4) 0.0645(16) Uani 1 1 d .
H34 H 0.6691 -0.6705 0.2129 0.077 Uiso 1 1 calc R
C35 C 0.5529(5) -0.7718(4) 0.2429(3) 0.0568(15) Uani 1 1 d .
H35 H 0.5696 -0.8210 0.1973 0.068 Uiso 1 1 calc R
C36 C 0.4699(4) -0.7923(3) 0.2990(3) 0.0393(12) Uani 1 1 d .
C37 C 0.4077(4) -0.8923(3) 0.2798(3) 0.0371(11) Uani 1 1 d .
C38 C 0.2745(5) -0.9110(3) 0.2726(3) 0.0467(13) Uani 1 1 d .
H38 H 0.2225 -0.8603 0.2855 0.056 Uiso 1 1 calc R
C39 C 0.2175(5) -1.0038(3) 0.2465(3) 0.0481(13) Uani 1 1 d .
H39 H 0.1276 -1.0143 0.2408 0.058 Uiso 1 1 calc R
C40 C 0.2919(5) -1.0813(3) 0.2288(3) 0.0388(12) Uani 1 1 d .
C41 C 0.4253(5) -1.0628(3) 0.2372(3) 0.0481(14) Uani 1 1 d .
H41 H 0.4778 -1.1137 0.2266 0.058 Uiso 1 1 calc R
C42 C 0.4812(4) -0.9701(3) 0.2613(3) 0.0489(14) Uani 1 1 d .
H42 H 0.5707 -0.9595 0.2651 0.059 Uiso 1 1 calc R
C43 C 0.2340(5) -1.1836(3) 0.1977(3) 0.0450(13) Uani 1 1 d .
H43A H 0.2153 -1.1995 0.1315 0.054 Uiso 1 1 calc R
H43B H 0.2971 -1.2265 0.2189 0.054 Uiso 1 1 calc R
C44 C 0.0713(4) -1.2913(3) 0.2225(4) 0.0438(13) Uani 1 1 d .
C45 C 0.0810(5) -1.3650(3) 0.1501(3) 0.0524(14) Uani 1 1 d .
H45 H 0.1201 -1.3533 0.1024 0.063 Uiso 1 1 calc R
C46 C 0.0315(5) -1.4564(3) 0.1505(4) 0.0526(14) Uani 1 1 d .
H46 H 0.0346 -1.5056 0.1010 0.063 Uiso 1 1 calc R
C47 C -0.0221(4) -1.4766(3) 0.2215(3) 0.0454(13) Uani 1 1 d .
H47 H -0.0531 -1.5389 0.2207 0.054 Uiso 1 1 calc R
C48 C -0.0296(4) -1.4039(3) 0.2937(3) 0.0300(10) Uani 1 1 d .
C49 C 0.0143(4) -1.3099(3) 0.2925(3) 0.0406(12) Uani 1 1 d .
H49 H 0.0047 -1.2599 0.3397 0.049 Uiso 1 1 calc R
C50 C -0.0737(4) -1.4206(3) 0.3779(3) 0.0367(12) Uani 1 1 d .
N1 N 0.1995(4) 0.1211(2) 0.5988(3) 0.0440(10) Uani 1 1 d .
N2 N 0.1562(4) -0.0339(2) 0.5487(3) 0.0421(10) Uani 1 1 d .
N3 N 0.2669(3) -0.2805(2) 0.4884(3) 0.0372(10) Uani 1 1 d .
N4 N 0.2276(3) -0.4369(2) 0.4521(2) 0.0343(9) Uani 1 1 d .
O1 O 0.0025(4) -0.2744(3) 0.6435(2) 0.0631(11) Uani 1 1 d .
O2 O -0.1356(3) -0.3549(2) 0.7011(2) 0.0586(10) Uani 1 1 d .
O3 O 0.2371(4) -0.0312(2) 0.9066(2) 0.0690(11) Uani 1 1 d .
O4 O 0.4756(3) 0.2718(2) 0.7199(2) 0.0498(9) Uani 1 1 d .
O5 O 0.3491(3) 0.3899(2) 0.7267(2) 0.0566(10) Uani 1 1 d .
O6 O -0.1070(3) -1.3499(2) 0.43245(19) 0.0413(8) Uani 1 1 d .
O7 O -0.0701(3) -1.5017(2) 0.3977(2) 0.0450(8) Uani 1 1 d .
O8 O 0.1200(4) -1.1970(2) 0.2306(3) 0.0686(12) Uani 1 1 d .
O9 O 0.3308(3) -0.6609(2) 0.4870(2) 0.0466(9) Uani 1 1 d .
O10 O 0.3887(3) -0.8087(2) 0.4737(2) 0.0474(9) Uani 1 1 d .
O1W O 0.4564(16) -0.0438(13) 0.4583(11) 0.241(10) 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
N1 Cd1 O5 128.02(14) . .
N1 Cd1 O9 130.48(12) . 1_565
O5 Cd1 O9 101.09(12) . 1_565
N1 Cd1 O6 100.98(12) . 2_546
O5 Cd1 O6 84.94(11) . 2_546
O9 Cd1 O6 74.61(11) 1_565 2_546
N1 Cd1 O4 100.50(13) . .
O5 Cd1 O4 55.69(10) . .
O9 Cd1 O4 113.91(12) 1_565 .
O6 Cd1 O4 140.38(10) 2_546 .
N1 Cd1 O10 87.02(13) . 1_565
O5 Cd1 O10 136.69(12) . 1_565
O9 Cd1 O10 54.84(11) 1_565 1_565
O6 Cd1 O10 115.78(11) 2_546 1_565
O4 Cd1 O10 98.21(11) . 1_565
N1 Cd1 C21 116.85(14) . .
O5 Cd1 C21 27.90(12) . .
O9 Cd1 C21 109.71(13) 1_565 .
O6 Cd1 C21 112.74(13) 2_546 .
O4 Cd1 C21 27.79(12) . .
O10 Cd1 C21 119.40(13) 1_565 .
N1 Cd1 C30 109.87(14) . 1_565
O5 Cd1 C30 120.81(13) . 1_565
O9 Cd1 C30 27.85(11) 1_565 1_565
O6 Cd1 C30 96.39(12) 2_546 1_565
O4 Cd1 C30 106.97(12) . 1_565
O10 Cd1 C30 27.02(11) 1_565 1_565
C21 Cd1 C30 116.97(13) . 1_565
N4 Cd2 O2 98.57(14) . 2_546
N4 Cd2 O6 127.66(12) . 2_536
O2 Cd2 O6 132.48(12) 2_546 2_536
N4 Cd2 O9 99.54(12) . .
O2 Cd2 O9 89.52(11) 2_546 .
O6 Cd2 O9 74.12(11) 2_536 .
N4 Cd2 O1 147.99(13) . 2_546
O2 Cd2 O1 55.07(13) 2_546 2_546
O6 Cd2 O1 82.92(12) 2_536 2_546
O9 Cd2 O1 98.11(11) . 2_546
N4 Cd2 O7 81.32(11) . 1_565
O2 Cd2 O7 88.29(11) 2_546 1_565
O6 Cd2 O7 107.04(10) 2_536 1_565
O9 Cd2 O7 177.75(9) . 1_565
O1 Cd2 O7 80.19(11) 2_546 1_565
N4 Cd2 C1 123.73(17) . 2_546
O2 Cd2 C1 27.79(15) 2_546 2_546
O6 Cd2 C1 108.61(16) 2_536 2_546
O9 Cd2 C1 95.91(12) . 2_546
O1 Cd2 C1 27.37(14) 2_546 2_546
O7 Cd2 C1 81.90(12) 1_565 2_546
O1 C1 O2 123.1(5) . .
O1 C1 C2 120.5(5) . .
O2 C1 C2 116.4(6) . .
O1 C1 Cd2 67.2(3) . 2_546
O2 C1 Cd2 56.2(2) . 2_546
C2 C1 Cd2 170.5(4) . 2_546
C3 C2 C7 120.3(4) . .
C3 C2 C1 120.7(5) . .
C7 C2 C1 119.0(5) . .
C2 C3 C4 119.6(5) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 120.7(6) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 119.6(5) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 O3 125.8(4) . .
C5 C6 C7 120.2(5) . .
O3 C6 C7 114.0(5) . .
C2 C7 C6 119.6(5) . .
C2 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
O3 C8 C9 106.7(4) . .
O3 C8 H8A 110.4 . .
C9 C8 H8A 110.4 . .
O3 C8 H8B 110.4 . .
C9 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
C10 C9 C14 118.2(5) . .
C10 C9 C8 121.0(5) . .
C14 C9 C8 120.9(5) . .
C9 C10 C11 120.1(5) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 121.6(5) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C13 117.7(5) . .
C11 C12 C15 121.1(4) . .
C13 C12 C15 121.1(4) . .
C14 C13 C12 121.1(5) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C9 121.2(5) . .
C13 C14 H14 119.4 . .
C9 C14 H14 119.4 . .
C20 C15 C16 118.3(4) . .
C20 C15 C12 123.5(4) . .
C16 C15 C12 118.0(5) . .
C17 C16 C15 121.4(5) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 119.8(5) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 120.0(5) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 120.5(5) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C15 C20 C19 120.0(4) . .
C15 C20 C21 123.1(4) . .
C19 C20 C21 116.9(4) . .
O4 C21 O5 121.2(4) . .
O4 C21 C20 119.9(4) . .
O5 C21 C20 119.0(4) . .
O4 C21 Cd1 62.2(2) . .
O5 C21 Cd1 59.0(2) . .
C20 C21 Cd1 177.6(3) . .
C23 C22 N1 110.8(4) . .
C23 C22 H22 124.6 . .
N1 C22 H22 124.6 . .
C22 C23 N2 105.2(5) . .
C22 C23 H23 127.4 . .
N2 C23 H23 127.4 . .
N1 C24 N2 111.5(5) . .
N1 C24 H24 124.2 . .
N2 C24 H24 124.2 . .
N2 C25 C26 110.1(3) . .
N2 C25 H25A 109.6 . .
C26 C25 H25A 109.6 . .
N2 C25 H25B 109.6 . .
C26 C25 H25B 109.6 . .
H25A C25 H25B 108.1 . .
N3 C26 C25 111.7(3) . .
N3 C26 H26A 109.3 . .
C25 C26 H26A 109.3 . .
N3 C26 H26B 109.3 . .
C25 C26 H26B 109.3 . .
H26A C26 H26B 107.9 . .
C28 C27 N3 105.4(4) . .
C28 C27 H27 127.3 . .
N3 C27 H27 127.3 . .
C27 C28 N4 110.3(4) . .
C27 C28 H28 124.8 . .
N4 C28 H28 124.8 . .
N4 C29 N3 111.2(4) . .
N4 C29 H29 124.4 . .
N3 C29 H29 124.4 . .
O10 C30 O9 119.9(5) . .
O10 C30 C31 121.9(4) . .
O9 C30 C31 118.0(4) . .
O10 C30 Cd1 63.3(3) . 1_545
O9 C30 Cd1 56.7(2) . 1_545
C31 C30 Cd1 170.3(3) . 1_545
C32 C31 C36 119.5(5) . .
C32 C31 C30 116.3(4) . .
C36 C31 C30 123.5(4) . .
C33 C32 C31 120.9(5) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C34 120.1(5) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C35 C34 C33 118.9(5) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C36 C35 C34 122.8(5) . .
C36 C35 H35 118.6 . .
C34 C35 H35 118.6 . .
C35 C36 C31 117.6(4) . .
C35 C36 C37 117.3(4) . .
C31 C36 C37 125.1(4) . .
C42 C37 C38 117.4(4) . .
C42 C37 C36 120.3(4) . .
C38 C37 C36 122.1(4) . .
C39 C38 C37 121.1(4) . .
C39 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
C40 C39 C38 121.1(4) . .
C40 C39 H39 119.4 . .
C38 C39 H39 119.4 . .
C39 C40 C41 117.8(4) . .
C39 C40 C43 123.1(4) . .
C41 C40 C43 119.0(4) . .
C42 C41 C40 120.8(4) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C41 C42 C37 121.7(4) . .
C41 C42 H42 119.1 . .
C37 C42 H42 119.1 . .
O8 C43 C40 111.5(4) . .
O8 C43 H43A 109.3 . .
C40 C43 H43A 109.3 . .
O8 C43 H43B 109.3 . .
C40 C43 H43B 109.3 . .
H43A C43 H43B 108.0 . .
C49 C44 C45 120.0(4) . .
C49 C44 O8 116.2(4) . .
C45 C44 O8 123.8(5) . .
C46 C45 C44 118.6(5) . .
C46 C45 H45 120.7 . .
C44 C45 H45 120.7 . .
C47 C46 C45 122.0(4) . .
C47 C46 H46 119.0 . .
C45 C46 H46 119.0 . .
C48 C47 C46 119.3(4) . .
C48 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
C47 C48 C49 119.6(4) . .
C47 C48 C50 123.0(4) . .
C49 C48 C50 117.3(4) . .
C44 C49 C48 120.5(4) . .
C44 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
O7 C50 O6 120.3(5) . .
O7 C50 C48 120.2(4) . .
O6 C50 C48 119.3(4) . .
C24 N1 C22 104.9(4) . .
C24 N1 Cd1 121.7(4) . .
C22 N1 Cd1 133.2(3) . .
C24 N2 C23 107.6(4) . .
C24 N2 C25 126.4(4) . .
C23 N2 C25 126.0(4) . .
C29 N3 C27 107.7(4) . .
C29 N3 C26 124.5(4) . .
C27 N3 C26 127.8(4) . .
C29 N4 C28 105.3(4) . .
C29 N4 Cd2 125.9(3) . .
C28 N4 Cd2 128.4(3) . .
C1 O1 Cd2 85.5(3) . 2_546
C1 O2 Cd2 96.0(3) . 2_546
C6 O3 C8 116.9(4) . .
C21 O4 Cd1 90.0(3) . .
C21 O5 Cd1 93.1(2) . .
C50 O6 Cd2 102.2(3) . 2_536
C50 O6 Cd1 124.0(3) . 2_546
Cd2 O6 Cd1 106.26(12) 2_536 2_546
C50 O7 Cd2 125.2(3) . 1_545
C43 O8 C44 117.1(3) . .
C30 O9 Cd1 95.5(3) . 1_545
C30 O9 Cd2 133.3(3) . .
Cd1 O9 Cd2 104.90(13) 1_545 .
C30 O10 Cd1 89.7(3) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.226(4) .
Cd1 O5 2.290(3) .
Cd1 O9 2.301(4) 1_565
Cd1 O6 2.341(3) 2_546
Cd1 O4 2.360(3) .
Cd1 O10 2.449(3) 1_565
Cd1 C21 2.669(4) .
Cd1 C30 2.741(5) 1_565
Cd2 N4 2.218(4) .
Cd2 O2 2.252(3) 2_546
Cd2 O6 2.292(3) 2_536
Cd2 O9 2.374(3) .
Cd2 O1 2.491(3) 2_546
Cd2 O7 2.561(3) 1_565
Cd2 C1 2.695(5) 2_546
C1 O1 1.243(6) .
C1 O2 1.263(6) .
C1 C2 1.506(6) .
C1 Cd2 2.695(5) 2_546
C2 C3 1.364(7) .
C2 C7 1.379(6) .
C3 C4 1.390(6) .
C3 H3 0.9300 .
C4 C5 1.381(7) .
C4 H4 0.9300 .
C5 C6 1.357(7) .
C5 H5 0.9300 .
C6 O3 1.374(6) .
C6 C7 1.404(6) .
C7 H7 0.9300 .
C8 O3 1.440(5) .
C8 C9 1.489(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.382(7) .
C9 C14 1.394(7) .
C10 C11 1.384(7) .
C10 H10 0.9300 .
C11 C12 1.383(6) .
C11 H11 0.9300 .
C12 C13 1.386(6) .
C12 C15 1.486(6) .
C13 C14 1.367(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.382(6) .
C15 C16 1.407(6) .
C16 C17 1.372(7) .
C16 H16 0.9300 .
C17 C18 1.376(7) .
C17 H17 0.9300 .
C18 C19 1.381(6) .
C18 H18 0.9300 .
C19 C20 1.399(6) .
C19 H19 0.9300 .
C20 C21 1.506(6) .
C21 O4 1.244(5) .
C21 O5 1.250(5) .
C22 C23 1.352(6) .
C22 N1 1.354(6) .
C22 H22 0.9300 .
C23 N2 1.365(6) .
C23 H23 0.9300 .
C24 N1 1.323(5) .
C24 N2 1.330(6) .
C24 H24 0.9300 .
C25 N2 1.463(5) .
C25 C26 1.502(6) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 N3 1.459(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.352(6) .
C27 N3 1.372(6) .
C27 H27 0.9300 .
C28 N4 1.368(6) .
C28 H28 0.9300 .
C29 N4 1.321(5) .
C29 N3 1.336(5) .
C29 H29 0.9300 .
C30 O10 1.245(5) .
C30 O9 1.286(5) .
C30 C31 1.486(7) .
C30 Cd1 2.741(5) 1_545
C31 C32 1.399(6) .
C31 C36 1.408(6) .
C32 C33 1.364(7) .
C32 H32 0.9300 .
C33 C34 1.386(7) .
C33 H33 0.9300 .
C34 C35 1.378(7) .
C34 H34 0.9300 .
C35 C36 1.377(7) .
C35 H35 0.9300 .
C36 C37 1.496(6) .
C37 C42 1.381(6) .
C37 C38 1.386(6) .
C38 C39 1.383(6) .
C38 H38 0.9300 .
C39 C40 1.382(6) .
C39 H39 0.9300 .
C40 C41 1.385(6) .
C40 C43 1.509(6) .
C41 C42 1.378(6) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 O8 1.388(5) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C49 1.369(7) .
C44 C45 1.387(6) .
C44 O8 1.391(5) .
C45 C46 1.382(6) .
C45 H45 0.9300 .
C46 C47 1.370(7) .
C46 H46 0.9300 .
C47 C48 1.371(6) .
C47 H47 0.9300 .
C48 C49 1.402(6) .
C48 C50 1.489(6) .
C49 H49 0.9300 .
C50 O7 1.247(5) .
C50 O6 1.276(5) .
O1 Cd2 2.491(3) 2_546
O2 Cd2 2.252(3) 2_546
O6 Cd2 2.292(3) 2_536
O6 Cd1 2.341(3) 2_546
O7 Cd2 2.561(3) 1_545
O9 Cd1 2.301(4) 1_545
O10 Cd1 2.449(3) 1_545
O1W O1W 1.70(3) 2_656
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
O1 C1 C2 C3 -177.0(5) . .
O2 C1 C2 C3 2.8(7) . .
Cd2 C1 C2 C3 -35(2) 2_546 .
O1 C1 C2 C7 3.4(7) . .
O2 C1 C2 C7 -176.8(4) . .
Cd2 C1 C2 C7 146(2) 2_546 .
C7 C2 C3 C4 0.8(8) . .
C1 C2 C3 C4 -178.9(4) . .
C2 C3 C4 C5 1.5(8) . .
C3 C4 C5 C6 -1.3(8) . .
C4 C5 C6 O3 -178.1(5) . .
C4 C5 C6 C7 -1.2(8) . .
C3 C2 C7 C6 -3.2(7) . .
C1 C2 C7 C6 176.5(4) . .
C5 C6 C7 C2 3.4(7) . .
O3 C6 C7 C2 -179.4(4) . .
O3 C8 C9 C10 -109.4(5) . .
O3 C8 C9 C14 71.0(6) . .
C14 C9 C10 C11 2.4(8) . .
C8 C9 C10 C11 -177.3(4) . .
C9 C10 C11 C12 -0.7(8) . .
C10 C11 C12 C13 -1.2(7) . .
C10 C11 C12 C15 175.1(4) . .
C11 C12 C13 C14 1.5(7) . .
C15 C12 C13 C14 -174.8(4) . .
C12 C13 C14 C9 0.1(7) . .
C10 C9 C14 C13 -2.1(7) . .
C8 C9 C14 C13 177.6(5) . .
C11 C12 C15 C20 145.9(5) . .
C13 C12 C15 C20 -38.0(7) . .
C11 C12 C15 C16 -39.9(6) . .
C13 C12 C15 C16 136.3(5) . .
C20 C15 C16 C17 0.8(7) . .
C12 C15 C16 C17 -173.8(4) . .
C15 C16 C17 C18 -0.1(7) . .
C16 C17 C18 C19 0.0(8) . .
C17 C18 C19 C20 -0.6(7) . .
C16 C15 C20 C19 -1.4(6) . .
C12 C15 C20 C19 172.8(4) . .
C16 C15 C20 C21 177.6(4) . .
C12 C15 C20 C21 -8.2(7) . .
C18 C19 C20 C15 1.4(7) . .
C18 C19 C20 C21 -177.7(4) . .
C15 C20 C21 O4 -61.6(6) . .
C19 C20 C21 O4 117.4(5) . .
C15 C20 C21 O5 119.5(5) . .
C19 C20 C21 O5 -61.5(6) . .
C15 C20 C21 Cd1 149(8) . .
C19 C20 C21 Cd1 -32(8) . .
N1 Cd1 C21 O4 58.5(3) . .
O5 Cd1 C21 O4 179.8(5) . .
O9 Cd1 C21 O4 -104.1(3) 1_565 .
O6 Cd1 C21 O4 174.8(3) 2_546 .
O10 Cd1 C21 O4 -44.1(3) 1_565 .
C30 Cd1 C21 O4 -74.7(3) 1_565 .
N1 Cd1 C21 O5 -121.3(3) . .
O9 Cd1 C21 O5 76.1(3) 1_565 .
O6 Cd1 C21 O5 -4.9(3) 2_546 .
O4 Cd1 C21 O5 -179.8(5) . .
O10 Cd1 C21 O5 136.1(3) 1_565 .
C30 Cd1 C21 O5 105.5(3) 1_565 .
N1 Cd1 C21 C20 -152(8) . .
O5 Cd1 C21 C20 -31(8) . .
O9 Cd1 C21 C20 46(8) 1_565 .
O6 Cd1 C21 C20 -36(8) 2_546 .
O4 Cd1 C21 C20 150(8) . .
O10 Cd1 C21 C20 105(8) 1_565 .
C30 Cd1 C21 C20 75(8) 1_565 .
N1 C22 C23 N2 0.2(6) . .
N2 C25 C26 N3 177.6(4) . .
N3 C27 C28 N4 -0.1(5) . .
O10 C30 C31 C32 -142.6(4) . .
O9 C30 C31 C32 31.5(6) . .
Cd1 C30 C31 C32 -23(2) 1_545 .
O10 C30 C31 C36 28.0(6) . .
O9 C30 C31 C36 -157.9(4) . .
Cd1 C30 C31 C36 147.7(18) 1_545 .
C36 C31 C32 C33 -3.0(7) . .
C30 C31 C32 C33 167.9(4) . .
C31 C32 C33 C34 0.9(8) . .
C32 C33 C34 C35 1.1(8) . .
C33 C34 C35 C36 -1.0(8) . .
C34 C35 C36 C31 -1.1(8) . .
C34 C35 C36 C37 177.6(5) . .
C32 C31 C36 C35 3.1(6) . .
C30 C31 C36 C35 -167.2(4) . .
C32 C31 C36 C37 -175.6(4) . .
C30 C31 C36 C37 14.1(7) . .
C35 C36 C37 C42 44.5(7) . .
C31 C36 C37 C42 -136.8(5) . .
C35 C36 C37 C38 -130.1(5) . .
C31 C36 C37 C38 48.6(7) . .
C42 C37 C38 C39 -0.9(7) . .
C36 C37 C38 C39 173.9(4) . .
C37 C38 C39 C40 1.5(8) . .
C38 C39 C40 C41 -0.6(7) . .
C38 C39 C40 C43 -178.3(4) . .
C39 C40 C41 C42 -0.9(8) . .
C43 C40 C41 C42 176.9(4) . .
C40 C41 C42 C37 1.5(8) . .
C38 C37 C42 C41 -0.6(8) . .
C36 C37 C42 C41 -175.5(4) . .
C39 C40 C43 O8 -29.5(7) . .
C41 C40 C43 O8 152.8(5) . .
C49 C44 C45 C46 0.4(7) . .
O8 C44 C45 C46 178.6(5) . .
C44 C45 C46 C47 -2.5(8) . .
C45 C46 C47 C48 1.4(8) . .
C46 C47 C48 C49 1.8(7) . .
C46 C47 C48 C50 -173.6(4) . .
C45 C44 C49 C48 2.7(7) . .
O8 C44 C49 C48 -175.6(4) . .
C47 C48 C49 C44 -3.8(7) . .
C50 C48 C49 C44 171.8(4) . .
C47 C48 C50 O7 20.7(6) . .
C49 C48 C50 O7 -154.8(4) . .
C47 C48 C50 O6 -163.9(4) . .
C49 C48 C50 O6 20.6(6) . .
N2 C24 N1 C22 -0.2(5) . .
N2 C24 N1 Cd1 175.6(3) . .
C23 C22 N1 C24 0.0(6) . .
C23 C22 N1 Cd1 -175.1(3) . .
O5 Cd1 N1 C24 -156.5(3) . .
O9 Cd1 N1 C24 32.3(4) 1_565 .
O6 Cd1 N1 C24 111.3(3) 2_546 .
O4 Cd1 N1 C24 -102.2(4) . .
O10 Cd1 N1 C24 -4.4(3) 1_565 .
C21 Cd1 N1 C24 -126.0(3) . .
C30 Cd1 N1 C24 10.3(4) 1_565 .
O5 Cd1 N1 C22 17.9(5) . .
O9 Cd1 N1 C22 -153.3(4) 1_565 .
O6 Cd1 N1 C22 -74.3(5) 2_546 .
O4 Cd1 N1 C22 72.2(5) . .
O10 Cd1 N1 C22 170.0(5) 1_565 .
C21 Cd1 N1 C22 48.4(5) . .
C30 Cd1 N1 C22 -175.3(4) 1_565 .
N1 C24 N2 C23 0.3(5) . .
N1 C24 N2 C25 -176.0(4) . .
C22 C23 N2 C24 -0.3(6) . .
C22 C23 N2 C25 176.0(4) . .
C26 C25 N2 C24 96.2(6) . .
C26 C25 N2 C23 -79.4(6) . .
N4 C29 N3 C27 0.3(5) . .
N4 C29 N3 C26 -179.5(4) . .
C28 C27 N3 C29 -0.1(5) . .
C28 C27 N3 C26 179.7(4) . .
C25 C26 N3 C29 -95.3(5) . .
C25 C26 N3 C27 84.9(6) . .
N3 C29 N4 C28 -0.4(5) . .
N3 C29 N4 Cd2 -173.9(3) . .
C27 C28 N4 C29 0.3(5) . .
C27 C28 N4 Cd2 173.6(3) . .
O2 Cd2 N4 C29 152.4(3) 2_546 .
O6 Cd2 N4 C29 -39.4(4) 2_536 .
O9 Cd2 N4 C29 -116.7(3) . .
O1 Cd2 N4 C29 120.8(4) 2_546 .
O7 Cd2 N4 C29 65.5(3) 1_565 .
C1 Cd2 N4 C29 139.6(3) 2_546 .
O2 Cd2 N4 C28 -19.6(4) 2_546 .
O6 Cd2 N4 C28 148.6(3) 2_536 .
O9 Cd2 N4 C28 71.3(4) . .
O1 Cd2 N4 C28 -51.3(5) 2_546 .
O7 Cd2 N4 C28 -106.6(4) 1_565 .
C1 Cd2 N4 C28 -32.4(4) 2_546 .
O2 C1 O1 Cd2 -6.1(5) . 2_546
C2 C1 O1 Cd2 173.7(4) . 2_546
O1 C1 O2 Cd2 6.8(5) . 2_546
C2 C1 O2 Cd2 -173.0(3) . 2_546
C5 C6 O3 C8 -12.7(8) . .
C7 C6 O3 C8 170.3(4) . .
C9 C8 O3 C6 -166.2(4) . .
O5 C21 O4 Cd1 0.2(5) . .
C20 C21 O4 Cd1 -178.6(4) . .
N1 Cd1 O4 C21 -129.3(3) . .
O5 Cd1 O4 C21 -0.1(3) . .
O9 Cd1 O4 C21 87.1(3) 1_565 .
O6 Cd1 O4 C21 -7.5(4) 2_546 .
O10 Cd1 O4 C21 142.2(3) 1_565 .
C30 Cd1 O4 C21 116.0(3) 1_565 .
O4 C21 O5 Cd1 -0.2(5) . .
C20 C21 O5 Cd1 178.6(4) . .
N1 Cd1 O5 C21 75.5(3) . .
O9 Cd1 O5 C21 -111.4(3) 1_565 .
O6 Cd1 O5 C21 175.4(3) 2_546 .
O4 Cd1 O5 C21 0.1(3) . .
O10 Cd1 O5 C21 -61.7(4) 1_565 .
C30 Cd1 O5 C21 -90.1(3) 1_565 .
O7 C50 O6 Cd2 2.1(4) . 2_536
C48 C50 O6 Cd2 -173.3(3) . 2_536
O7 C50 O6 Cd1 -117.3(4) . 2_546
C48 C50 O6 Cd1 67.3(5) . 2_546
O6 C50 O7 Cd2 -106.8(4) . 1_545
C48 C50 O7 Cd2 68.6(5) . 1_545
C40 C43 O8 C44 -167.4(4) . .
C49 C44 O8 C43 144.0(4) . .
C45 C44 O8 C43 -34.2(7) . .
O10 C30 O9 Cd1 3.7(4) . 1_545
C31 C30 O9 Cd1 -170.5(3) . 1_545
O10 C30 O9 Cd2 -112.8(4) . .
C31 C30 O9 Cd2 73.0(5) . .
Cd1 C30 O9 Cd2 -116.5(4) 1_545 .
N4 Cd2 O9 C30 -118.0(4) . .
O2 Cd2 O9 C30 -19.4(4) 2_546 .
O6 Cd2 O9 C30 115.4(4) 2_536 .
O1 Cd2 O9 C30 35.2(5) 2_546 .
O7 Cd2 O9 C30 -6(3) 1_565 .
C1 Cd2 O9 C30 7.7(5) 2_546 .
N4 Cd2 O9 Cd1 129.22(13) . 1_545
O2 Cd2 O9 Cd1 -132.17(13) 2_546 1_545
O6 Cd2 O9 Cd1 2.61(10) 2_536 1_545
O1 Cd2 O9 Cd1 -77.59(14) 2_546 1_545
O7 Cd2 O9 Cd1 -119(3) 1_565 1_545
C1 Cd2 O9 Cd1 -105.09(17) 2_546 1_545
O9 C30 O10 Cd1 -3.4(4) . 1_545
C31 C30 O10 Cd1 170.5(3) . 1_545
