#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:25:06 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209758.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_7209758
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         'C84 H72 Cd4 N18 O25'
_chemical_formula_sum            'C84 H72 Cd4 N18 O25'
_chemical_formula_weight         2183.20
_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                91.158(5)
_cell_angle_beta                 98.911(5)
_cell_angle_gamma                90.567(4)
_cell_formula_units_Z            1
_cell_length_a                   12.1380(7)
_cell_length_b                   13.1460(7)
_cell_length_c                   14.3210(8)
_cell_measurement_reflns_used    4155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1590
_cell_measurement_theta_min      3.0937
_cell_volume                     2256.9(2)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13776
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_correction_T_min  0.7928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         7882
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0567
_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)+(0.0796P)²+2.8477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                5654
_reflns_number_total             7882
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40119g.txt
_cod_data_source_block           compound-2
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7209758
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 0.69840(4) -0.07406(4) 0.67492(3) 0.03287(17) Uani 1 1 d .
Cd2 Cd 0.56400(4) 0.22558(4) 0.71864(4) 0.03960(18) Uani 1 1 d .
C1 C 0.5888(5) 0.5269(5) 0.0706(5) 0.0335(15) Uani 1 1 d .
C2 C 0.5189(5) 0.4463(5) 0.0834(5) 0.0364(16) Uani 1 1 d .
C3 C 0.4289(5) 0.4179(5) 0.0132(5) 0.0367(16) Uani 1 1 d .
C4 C 0.6828(5) 0.5597(5) 0.1495(5) 0.0415(17) Uani 1 1 d .
H4A H 0.7106 0.6267 0.1372 0.050 Uiso 1 1 calc R
H4B H 0.6555 0.5624 0.2096 0.050 Uiso 1 1 calc R
C5 C 0.8733(6) 0.5141(5) 0.2003(5) 0.0390(16) Uani 1 1 d .
C6 C 0.9001(6) 0.6076(6) 0.2433(6) 0.0486(19) Uani 1 1 d .
H6 H 0.8456 0.6564 0.2455 0.058 Uiso 1 1 calc R
C7 C 1.0099(7) 0.6280(6) 0.2835(6) 0.055(2) Uani 1 1 d .
H7 H 1.0285 0.6923 0.3099 0.066 Uiso 1 1 calc R
C8 C 1.0909(6) 0.5572(6) 0.2854(6) 0.050(2) Uani 1 1 d .
H8 H 1.1642 0.5726 0.3121 0.060 Uiso 1 1 calc R
C9 C 1.0619(6) 0.4625(5) 0.2471(5) 0.0397(16) Uani 1 1 d .
C10 C 0.9549(5) 0.4394(5) 0.2033(5) 0.0387(16) Uani 1 1 d .
H10 H 0.9373 0.3753 0.1762 0.046 Uiso 1 1 calc R
C11 C 1.2533(6) 0.3924(6) 0.2470(6) 0.055(2) Uani 1 1 d .
H11 H 1.2867 0.4524 0.2316 0.066 Uiso 1 1 calc R
C12 C 1.1335(6) 0.2861(6) 0.2794(5) 0.0435(18) Uani 1 1 d .
H12 H 1.0672 0.2565 0.2912 0.052 Uiso 1 1 calc R
C13 C 0.5464(5) 0.3827(6) 0.1714(5) 0.0413(17) Uani 1 1 d .
H13A H 0.5880 0.4224 0.2232 0.050 Uiso 1 1 calc R
H13B H 0.4791 0.3558 0.1911 0.050 Uiso 1 1 calc R
C14 C 0.6759(6) 0.2504(5) 0.2100(5) 0.0396(17) Uani 1 1 d .
C15 C 0.7726(7) 0.2089(6) 0.1867(6) 0.053(2) Uani 1 1 d .
H15 H 0.7905 0.2182 0.1266 0.064 Uiso 1 1 calc R
C16 C 0.8426(7) 0.1543(6) 0.2513(6) 0.061(2) Uani 1 1 d .
H16 H 0.9083 0.1282 0.2352 0.074 Uiso 1 1 calc R
C17 C 0.8159(7) 0.1381(6) 0.3393(6) 0.056(2) Uani 1 1 d .
H17 H 0.8633 0.1021 0.3838 0.067 Uiso 1 1 calc R
C18 C 0.7178(6) 0.1761(5) 0.3604(5) 0.0434(18) Uani 1 1 d .
C19 C 0.6476(6) 0.2321(5) 0.2974(5) 0.0426(17) Uani 1 1 d .
H19 H 0.5817 0.2573 0.3136 0.051 Uiso 1 1 calc R
C20 C 0.6670(7) 0.0590(6) 0.4838(6) 0.056(2) Uani 1 1 d .
H20 H 0.6706 -0.0015 0.4497 0.067 Uiso 1 1 calc R
C21 C 0.6719(6) 0.2151(6) 0.5220(6) 0.0495(19) Uani 1 1 d .
H21 H 0.6783 0.2856 0.5203 0.059 Uiso 1 1 calc R
C22 C 0.3530(5) 0.3278(5) 0.0262(6) 0.0419(18) Uani 1 1 d .
H22A H 0.3566 0.2762 -0.0225 0.050 Uiso 1 1 calc R
H22B H 0.3760 0.2978 0.0874 0.050 Uiso 1 1 calc R
C23 C 0.1571(6) 0.2957(5) 0.0207(5) 0.0376(16) Uani 1 1 d .
C24 C 0.1730(6) 0.1988(6) 0.0554(5) 0.0461(19) Uani 1 1 d .
H24 H 0.2444 0.1777 0.0797 0.055 Uiso 1 1 calc R
C25 C 0.0832(6) 0.1332(6) 0.0540(6) 0.0493(19) Uani 1 1 d .
H25 H 0.0939 0.0689 0.0793 0.059 Uiso 1 1 calc R
C26 C -0.0222(6) 0.1630(6) 0.0150(5) 0.0447(18) Uani 1 1 d .
H26 H -0.0829 0.1189 0.0133 0.054 Uiso 1 1 calc R
C27 C -0.0363(5) 0.2585(5) -0.0212(5) 0.0374(16) Uani 1 1 d .
C28 C 0.0515(5) 0.3255(5) -0.0185(5) 0.0391(16) Uani 1 1 d .
H28 H 0.0401 0.3903 -0.0428 0.047 Uiso 1 1 calc R
C29 C -0.2092(6) 0.2329(6) -0.1395(5) 0.0432(17) Uani 1 1 d .
H29 H -0.1917 0.1688 -0.1612 0.052 Uiso 1 1 calc R
C30 C -0.2013(7) 0.3756(6) -0.0635(6) 0.057(2) Uani 1 1 d .
H30 H -0.1770 0.4291 -0.0216 0.068 Uiso 1 1 calc R
C31 C 0.9024(6) 0.0161(5) 0.6895(6) 0.0420(17) Uani 1 1 d .
C32 C 1.0121(5) 0.0722(5) 0.6932(6) 0.0417(17) Uani 1 1 d .
C33 C 1.0531(6) 0.0958(5) 0.6110(5) 0.0423(17) Uani 1 1 d .
H33 H 1.0081 0.0857 0.5527 0.051 Uiso 1 1 calc R
C34 C 1.1592(5) 0.1339(5) 0.6148(5) 0.0388(16) Uani 1 1 d .
H34 H 1.1859 0.1488 0.5591 0.047 Uiso 1 1 calc R
C35 C 1.2266(5) 0.1503(5) 0.7001(5) 0.0396(17) Uani 1 1 d .
C36 C 1.1846(6) 0.1300(6) 0.7844(5) 0.0470(19) Uani 1 1 d .
H36 H 1.2293 0.1418 0.8425 0.056 Uiso 1 1 calc R
C37 C 1.0778(6) 0.0931(6) 0.7808(6) 0.0464(18) Uani 1 1 d .
H37 H 1.0493 0.0819 0.8364 0.056 Uiso 1 1 calc R
C38 C 1.3464(6) 0.1818(5) 0.7056(5) 0.0401(17) Uani 1 1 d .
C39 C 0.5833(5) -0.0111(6) 0.8214(5) 0.0352(16) Uani 1 1 d .
C40 C 0.5387(5) -0.0038(5) 0.9137(5) 0.0340(15) Uani 1 1 d .
C41 C 0.4994(6) -0.0905(5) 0.9526(5) 0.0445(18) Uani 1 1 d .
H41 H 0.4992 -0.1525 0.9201 0.053 Uiso 1 1 calc R
C42 C 0.4607(6) -0.0867(6) 1.0380(5) 0.0459(19) Uani 1 1 d .
H42 H 0.4344 -0.1455 1.0625 0.055 Uiso 1 1 calc R
N1 N 1.1444(5) 0.3837(4) 0.2549(4) 0.0399(14) Uani 1 1 d .
N2 N 1.2273(5) 0.2389(5) 0.2842(4) 0.0439(15) Uani 1 1 d .
N3 N 1.3064(5) 0.3081(5) 0.2633(5) 0.0542(18) Uani 1 1 d .
N4 N 0.6870(5) 0.1509(5) 0.4498(4) 0.0471(16) Uani 1 1 d .
N5 N 0.6430(6) 0.0627(5) 0.5666(4) 0.0508(16) Uani 1 1 d .
N6 N 0.6473(5) 0.1656(5) 0.5936(4) 0.0461(15) Uani 1 1 d .
N7 N -0.1449(4) 0.2880(4) -0.0694(4) 0.0419(14) Uani 1 1 d .
N8 N -0.2981(5) 0.2827(5) -0.1716(5) 0.0465(15) Uani 1 1 d .
N9 N -0.2933(5) 0.3759(5) -0.1231(5) 0.0573(18) Uani 1 1 d .
O1 O 0.7708(4) 0.4862(3) 0.1523(4) 0.0427(12) Uani 1 1 d .
O2 O 0.6128(4) 0.3026(4) 0.1413(3) 0.0465(12) Uani 1 1 d .
O10 O 0.5595(10) 0.4022(9) 0.6548(8) 0.054(3) Uani 0.60 1 d PU
O3 O 0.2405(4) 0.3662(4) 0.0198(4) 0.0447(12) Uani 1 1 d .
O1W O 0.5978(5) -0.1719(4) 0.5553(4) 0.0644(16) Uani 1 1 d .
O4 O 0.8664(4) -0.0355(5) 0.6164(4) 0.0633(16) Uani 1 1 d .
O2W O 1.120(2) 0.492(2) 0.518(2) 0.060(7) Uani 0.20 1 d PU
O5 O 0.8521(4) 0.0214(4) 0.7588(4) 0.0496(13) Uani 1 1 d .
O3W O 1.207(3) 0.473(2) 0.523(2) 0.074(8) Uani 0.20 1 d PU
O6 O 1.3952(4) 0.1602(4) 0.6363(4) 0.0516(13) Uani 1 1 d .
O7 O 1.3961(4) 0.2242(4) 0.7787(4) 0.0553(14) Uani 1 1 d .
O8 O 0.5990(4) -0.0985(4) 0.7898(4) 0.0521(13) Uani 1 1 d .
O9 O 0.6088(4) 0.0675(4) 0.7817(4) 0.0508(13) Uani 1 1 d .
O5W O 1.055(2) 0.5781(18) 0.5300(16) 0.040(5) Uani 0.20 1 d PU
O6W O 0.526(2) 0.611(2) 0.575(2) 0.203(10) Uani 0.50 1 d PU
O7W O 1.290(3) 0.553(3) 0.511(2) 0.079(9) Uani 0.20 1 d PU
O8W O 0.979(2) 0.5961(17) 0.5223(16) 0.039(5) Uani 0.20 1 d PU
O10' O 0.5222(17) 0.4006(16) 0.6550(14) 0.066(6) Uani 0.40 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 0.0033 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
O8 Cd1 O1W 100.5(2) . .
O8 Cd1 O4 153.1(2) . .
O1W Cd1 O4 103.7(2) . .
O8 Cd1 O5 100.3(2) . .
O1W Cd1 O5 158.4(2) . .
O4 Cd1 O5 54.79(19) . .
O8 Cd1 N2 84.6(2) . 2_756
O1W Cd1 N2 80.0(2) . 2_756
O4 Cd1 N2 88.2(2) . 2_756
O5 Cd1 N2 96.05(19) . 2_756
O8 Cd1 N5 117.6(2) . .
O1W Cd1 N5 82.5(2) . .
O4 Cd1 N5 77.4(2) . .
O5 Cd1 N5 93.1(2) . .
N2 Cd1 N5 154.1(2) 2_756 .
O8 Cd1 C31 127.3(2) . .
O1W Cd1 C31 131.2(2) . .
O4 Cd1 C31 27.5(2) . .
O5 Cd1 C31 27.3(2) . .
N2 Cd1 C31 93.8(2) 2_756 .
N5 Cd1 C31 83.4(2) . .
N8 Cd2 N6 106.2(2) 1_656 .
N8 Cd2 O9 84.6(2) 1_656 .
N6 Cd2 O9 84.18(19) . .
N8 Cd2 O7 110.3(2) 1_656 1_455
N6 Cd2 O7 142.5(2) . 1_455
O9 Cd2 O7 90.92(19) . 1_455
N8 Cd2 O6 165.4(2) 1_656 1_455
N6 Cd2 O6 87.1(2) . 1_455
O9 Cd2 O6 90.82(19) . 1_455
O7 Cd2 O6 55.80(18) 1_455 1_455
N8 Cd2 O10 86.2(3) 1_656 .
N6 Cd2 O10 90.7(3) . .
O9 Cd2 O10 167.8(3) . .
O7 Cd2 O10 99.7(3) 1_455 .
O6 Cd2 O10 100.0(3) 1_455 .
N8 Cd2 O10' 92.9(5) 1_656 .
N6 Cd2 O10' 96.4(5) . .
O9 Cd2 O10' 177.5(5) . .
O7 Cd2 O10' 90.0(5) 1_455 .
O6 Cd2 O10' 91.6(5) 1_455 .
O10 Cd2 O10' 10.3(5) . .
N8 Cd2 C38 137.7(2) 1_656 1_455
N6 Cd2 C38 115.0(2) . 1_455
O9 Cd2 C38 90.7(2) . 1_455
O7 Cd2 C38 27.7(2) 1_455 1_455
O6 Cd2 C38 28.1(2) 1_455 1_455
O10 Cd2 C38 101.5(3) . 1_455
O10' Cd2 C38 91.3(5) . 1_455
C2 C1 C3 120.4(6) . 2_665
C2 C1 C4 120.2(6) . .
C3 C1 C4 119.4(6) 2_665 .
C1 C2 C3 121.0(6) . .
C1 C2 C13 118.9(6) . .
C3 C2 C13 119.9(6) . .
C1 C3 C2 118.6(6) 2_665 .
C1 C3 C22 120.2(6) 2_665 .
C2 C3 C22 121.2(6) . .
O1 C4 C1 108.0(6) . .
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 C6 125.3(6) . .
O1 C5 C10 115.0(6) . .
C6 C5 C10 119.7(6) . .
C5 C6 C7 119.0(7) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C8 C7 C6 122.2(7) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C7 C8 C9 118.2(7) . .
C7 C8 H8 120.9 . .
C9 C8 H8 120.9 . .
C8 C9 C10 121.9(6) . .
C8 C9 N1 119.3(6) . .
C10 C9 N1 118.8(6) . .
C9 C10 C5 118.9(7) . .
C9 C10 H10 120.6 . .
C5 C10 H10 120.6 . .
N3 C11 N1 112.6(7) . .
N3 C11 H11 123.7 . .
N1 C11 H11 123.7 . .
N2 C12 N1 111.1(6) . .
N2 C12 H12 124.5 . .
N1 C12 H12 124.5 . .
O2 C13 C2 103.3(6) . .
O2 C13 H13A 111.1 . .
C2 C13 H13A 111.1 . .
O2 C13 H13B 111.1 . .
C2 C13 H13B 111.1 . .
H13A C13 H13B 109.1 . .
O2 C14 C19 124.8(7) . .
O2 C14 C15 116.1(6) . .
C19 C14 C15 119.0(6) . .
C16 C15 C14 120.8(7) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C17 C16 C15 120.2(8) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C18 C17 C16 118.6(7) . .
C18 C17 H17 120.7 . .
C16 C17 H17 120.7 . .
C17 C18 C19 122.1(7) . .
C17 C18 N4 117.6(7) . .
C19 C18 N4 120.2(6) . .
C14 C19 C18 119.3(7) . .
C14 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
N5 C20 N4 113.6(7) . .
N5 C20 H20 123.2 . .
N4 C20 H20 123.2 . .
N6 C21 N4 111.3(7) . .
N6 C21 H21 124.4 . .
N4 C21 H21 124.4 . .
O3 C22 C3 107.2(5) . .
O3 C22 H22A 110.3 . .
C3 C22 H22A 110.3 . .
O3 C22 H22B 110.3 . .
C3 C22 H22B 110.3 . .
H22A C22 H22B 108.5 . .
O3 C23 C28 115.8(6) . .
O3 C23 C24 124.4(6) . .
C28 C23 C24 119.7(6) . .
C25 C24 C23 120.2(7) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C26 C25 C24 120.1(7) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C27 C26 C25 119.0(7) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 C28 121.7(6) . .
C26 C27 N7 119.7(6) . .
C28 C27 N7 118.5(6) . .
C27 C28 C23 119.2(6) . .
C27 C28 H28 120.4 . .
C23 C28 H28 120.4 . .
N8 C29 N7 110.1(7) . .
N8 C29 H29 124.9 . .
N7 C29 H29 124.9 . .
N9 C30 N7 111.9(7) . .
N9 C30 H30 124.1 . .
N7 C30 H30 124.1 . .
O5 C31 O4 122.5(6) . .
O5 C31 C32 119.4(7) . .
O4 C31 C32 118.1(7) . .
O5 C31 Cd1 61.6(4) . .
O4 C31 Cd1 61.2(4) . .
C32 C31 Cd1 176.0(5) . .
C33 C32 C37 119.4(6) . .
C33 C32 C31 120.9(7) . .
C37 C32 C31 119.4(7) . .
C34 C33 C32 120.5(7) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 120.7(7) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C34 C35 C36 119.4(6) . .
C34 C35 C38 121.5(6) . .
C36 C35 C38 119.0(6) . .
C37 C36 C35 120.1(7) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C32 119.8(7) . .
C36 C37 H37 120.1 . .
C32 C37 H37 120.1 . .
O7 C38 O6 121.9(6) . .
O7 C38 C35 119.9(7) . .
O6 C38 C35 118.1(6) . .
O7 C38 Cd2 60.6(4) . 1_655
O6 C38 Cd2 61.3(4) . 1_655
C35 C38 Cd2 176.2(5) . 1_655
O9 C39 O8 122.2(6) . .
O9 C39 C40 120.4(7) . .
O8 C39 C40 117.3(6) . .
C42 C40 C41 118.8(6) 2_657 .
C42 C40 C39 121.0(6) 2_657 .
C41 C40 C39 120.2(6) . .
C42 C41 C40 121.5(7) . .
C42 C41 H41 119.2 . .
C40 C41 H41 119.2 . .
C40 C42 C41 119.6(6) 2_657 .
C40 C42 H42 120.2 2_657 .
C41 C42 H42 120.2 . .
C12 N1 C11 103.5(6) . .
C12 N1 C9 128.3(6) . .
C11 N1 C9 128.0(6) . .
C12 N2 N3 107.6(6) . .
C12 N2 Cd1 138.7(5) . 2_756
N3 N2 Cd1 113.7(4) . 2_756
C11 N3 N2 105.2(6) . .
C20 N4 C21 102.7(6) . .
C20 N4 C18 129.2(7) . .
C21 N4 C18 128.0(6) . .
C20 N5 N6 106.1(6) . .
C20 N5 Cd1 120.0(5) . .
N6 N5 Cd1 123.7(4) . .
C21 N6 N5 106.3(6) . .
C21 N6 Cd2 128.5(6) . .
N5 N6 Cd2 121.9(4) . .
C30 N7 C29 104.3(6) . .
C30 N7 C27 130.2(6) . .
C29 N7 C27 125.3(6) . .
C29 N8 N9 108.0(6) . .
C29 N8 Cd2 125.4(5) . 1_454
N9 N8 Cd2 126.5(5) . 1_454
C30 N9 N8 105.7(6) . .
C5 O1 C4 117.1(5) . .
C14 O2 C13 116.8(5) . .
C23 O3 C22 116.8(5) . .
C31 O4 Cd1 91.3(4) . .
O3W O2W O5W 138(3) . .
O3W O2W O8W 120(3) . 2_766
O5W O2W O8W 102(2) . 2_766
C31 O5 Cd1 91.1(5) . .
O2W O3W O7W 120(3) . .
C38 O6 Cd2 90.6(4) . 1_655
C38 O7 Cd2 91.7(4) . 1_655
C39 O8 Cd1 105.0(4) . .
C39 O9 Cd2 150.9(4) . .
O8W O5W O2W 138(3) . .
O5W O8W O2W 120(3) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.212(5) .
Cd1 O1W 2.305(5) .
Cd1 O4 2.375(5) .
Cd1 O5 2.386(5) .
Cd1 N2 2.404(6) 2_756
Cd1 N5 2.430(6) .
Cd1 C31 2.711(7) .
Cd2 N8 2.225(6) 1_656
Cd2 N6 2.317(6) .
Cd2 O9 2.319(5) .
Cd2 O7 2.332(5) 1_455
Cd2 O6 2.346(5) 1_455
Cd2 O10 2.510(12) .
Cd2 O10' 2.52(2) .
Cd2 C38 2.675(7) 1_455
C1 C2 1.383(9) .
C1 C3 1.405(9) 2_665
C1 C4 1.528(9) .
C2 C3 1.407(10) .
C2 C13 1.522(9) .
C3 C1 1.405(9) 2_665
C3 C22 1.526(9) .
C4 O1 1.444(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O1 1.369(8) .
C5 C6 1.377(10) .
C5 C10 1.398(9) .
C6 C7 1.388(10) .
C6 H6 0.9300 .
C7 C8 1.359(11) .
C7 H7 0.9300 .
C8 C9 1.370(10) .
C8 H8 0.9300 .
C9 C10 1.381(9) .
C9 N1 1.443(9) .
C10 H10 0.9300 .
C11 N3 1.294(9) .
C11 N1 1.348(9) .
C11 H11 0.9300 .
C12 N2 1.296(9) .
C12 N1 1.347(9) .
C12 H12 0.9300 .
C13 O2 1.431(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O2 1.353(8) .
C14 C19 1.373(10) .
C14 C15 1.383(10) .
C15 C16 1.375(11) .
C15 H15 0.9300 .
C16 C17 1.369(11) .
C16 H16 0.9300 .
C17 C18 1.369(10) .
C17 H17 0.9300 .
C18 C19 1.372(10) .
C18 N4 1.432(9) .
C19 H19 0.9300 .
C20 N5 1.264(9) .
C20 N4 1.346(9) .
C20 H20 0.9300 .
C21 N6 1.297(9) .
C21 N4 1.358(10) .
C21 H21 0.9300 .
C22 O3 1.450(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O3 1.368(7) .
C23 C28 1.381(9) .
C23 C24 1.381(10) .
C24 C25 1.380(10) .
C24 H24 0.9300 .
C25 C26 1.378(10) .
C25 H25 0.9300 .
C26 C27 1.370(10) .
C26 H26 0.9300 .
C27 C28 1.372(9) .
C27 N7 1.450(8) .
C28 H28 0.9300 .
C29 N8 1.296(9) .
C29 N7 1.363(9) .
C29 H29 0.9300 .
C30 N9 1.297(10) .
C30 N7 1.353(10) .
C30 H30 0.9300 .
C31 O5 1.244(9) .
C31 O4 1.254(9) .
C31 C32 1.509(9) .
C32 C33 1.387(10) .
C32 C37 1.399(10) .
C33 C34 1.370(9) .
C33 H33 0.9300 .
C34 C35 1.371(10) .
C34 H34 0.9300 .
C35 C36 1.410(10) .
C35 C38 1.499(9) .
C36 C37 1.372(10) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 O7 1.242(9) .
C38 O6 1.262(9) .
C38 Cd2 2.675(7) 1_655
C39 O9 1.248(8) .
C39 O8 1.254(8) .
C39 C40 1.505(9) .
C40 C42 1.364(10) 2_657
C40 C41 1.391(9) .
C41 C42 1.377(10) .
C41 H41 0.9300 .
C42 C40 1.364(10) 2_657
C42 H42 0.9300 .
N2 N3 1.386(8) .
N2 Cd1 2.404(6) 2_756
N5 N6 1.397(9) .
N8 N9 1.392(9) .
N8 Cd2 2.225(6) 1_454
O2W O3W 1.08(4) .
O2W O5W 1.41(4) .
O2W O8W 1.68(4) 2_766
O3W O7W 1.49(4) .
O6 Cd2 2.346(5) 1_655
O7 Cd2 2.332(5) 1_655
O5W O8W 0.95(3) .
O8W O2W 1.68(4) 2_766
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 -0.1(11) 2_665 .
C4 C1 C2 C3 177.1(6) . .
C3 C1 C2 C13 174.9(6) 2_665 .
C4 C1 C2 C13 -7.9(10) . .
C1 C2 C3 C1 0.1(11) . 2_665
C13 C2 C3 C1 -174.8(6) . 2_665
C1 C2 C3 C22 178.8(6) . .
C13 C2 C3 C22 3.9(10) . .
C2 C1 C4 O1 75.2(8) . .
C3 C1 C4 O1 -107.5(7) 2_665 .
O1 C5 C6 C7 -175.1(7) . .
C10 C5 C6 C7 4.2(11) . .
C5 C6 C7 C8 -3.0(13) . .
C6 C7 C8 C9 -0.7(13) . .
C7 C8 C9 C10 3.1(12) . .
C7 C8 C9 N1 -175.2(7) . .
C8 C9 C10 C5 -1.8(11) . .
N1 C9 C10 C5 176.5(6) . .
O1 C5 C10 C9 177.5(6) . .
C6 C5 C10 C9 -2.0(10) . .
C1 C2 C13 O2 -91.6(7) . .
C3 C2 C13 O2 83.4(7) . .
O2 C14 C15 C16 -179.9(7) . .
C19 C14 C15 C16 -3.1(12) . .
C14 C15 C16 C17 1.5(13) . .
C15 C16 C17 C18 1.0(13) . .
C16 C17 C18 C19 -2.0(13) . .
C16 C17 C18 N4 174.8(8) . .
O2 C14 C19 C18 178.6(7) . .
C15 C14 C19 C18 2.2(11) . .
C17 C18 C19 C14 0.4(12) . .
N4 C18 C19 C14 -176.3(7) . .
C1 C3 C22 O3 -60.0(8) 2_665 .
C2 C3 C22 O3 121.3(7) . .
O3 C23 C24 C25 179.4(7) . .
C28 C23 C24 C25 -2.3(11) . .
C23 C24 C25 C26 2.2(12) . .
C24 C25 C26 C27 -0.6(12) . .
C25 C26 C27 C28 -0.8(11) . .
C25 C26 C27 N7 174.9(7) . .
C26 C27 C28 C23 0.7(11) . .
N7 C27 C28 C23 -175.0(6) . .
O3 C23 C28 C27 179.3(6) . .
C24 C23 C28 C27 0.9(11) . .
O8 Cd1 C31 O5 -9.8(5) . .
O1W Cd1 C31 O5 -175.9(4) . .
O4 Cd1 C31 O5 -174.6(7) . .
N2 Cd1 C31 O5 -95.8(4) 2_756 .
N5 Cd1 C31 O5 110.1(4) . .
O8 Cd1 C31 O4 164.8(4) . .
O1W Cd1 C31 O4 -1.3(6) . .
O5 Cd1 C31 O4 174.6(7) . .
N2 Cd1 C31 O4 78.7(5) 2_756 .
N5 Cd1 C31 O4 -75.3(5) . .
O8 Cd1 C31 C32 -115(8) . .
O1W Cd1 C31 C32 79(8) . .
O4 Cd1 C31 C32 80(8) . .
O5 Cd1 C31 C32 -105(8) . .
N2 Cd1 C31 C32 159(8) 2_756 .
N5 Cd1 C31 C32 5(8) . .
O5 C31 C32 C33 -159.3(7) . .
O4 C31 C32 C33 21.8(10) . .
Cd1 C31 C32 C33 -56(9) . .
O5 C31 C32 C37 26.1(10) . .
O4 C31 C32 C37 -152.8(7) . .
Cd1 C31 C32 C37 129(8) . .
C37 C32 C33 C34 3.7(11) . .
C31 C32 C33 C34 -170.9(7) . .
C32 C33 C34 C35 -0.6(11) . .
C33 C34 C35 C36 -1.7(11) . .
C33 C34 C35 C38 173.8(7) . .
C34 C35 C36 C37 0.9(11) . .
C38 C35 C36 C37 -174.7(7) . .
C35 C36 C37 C32 2.2(11) . .
C33 C32 C37 C36 -4.4(11) . .
C31 C32 C37 C36 170.2(7) . .
C34 C35 C38 O7 158.9(7) . .
C36 C35 C38 O7 -25.6(10) . .
C34 C35 C38 O6 -24.0(10) . .
C36 C35 C38 O6 151.5(7) . .
C34 C35 C38 Cd2 -104(8) . 1_655
C36 C35 C38 Cd2 71(8) . 1_655
O9 C39 C40 C42 -8.9(10) . 2_657
O8 C39 C40 C42 167.3(7) . 2_657
O9 C39 C40 C41 173.2(7) . .
O8 C39 C40 C41 -10.6(10) . .
C42 C40 C41 C42 0.4(13) 2_657 .
C39 C40 C41 C42 178.4(7) . .
C40 C41 C42 C40 -0.4(13) . 2_657
N2 C12 N1 C11 -1.1(9) . .
N2 C12 N1 C9 -176.2(7) . .
N3 C11 N1 C12 1.0(10) . .
N3 C11 N1 C9 176.1(7) . .
C8 C9 N1 C12 134.6(8) . .
C10 C9 N1 C12 -43.7(10) . .
C8 C9 N1 C11 -39.3(11) . .
C10 C9 N1 C11 142.4(8) . .
N1 C12 N2 N3 0.8(9) . .
N1 C12 N2 Cd1 177.1(5) . 2_756
N1 C11 N3 N2 -0.6(10) . .
C12 N2 N3 C11 -0.2(9) . .
Cd1 N2 N3 C11 -177.5(6) 2_756 .
N5 C20 N4 C21 -0.4(10) . .
N5 C20 N4 C18 179.0(7) . .
N6 C21 N4 C20 1.2(9) . .
N6 C21 N4 C18 -178.1(7) . .
C17 C18 N4 C20 -60.8(12) . .
C19 C18 N4 C20 116.0(9) . .
C17 C18 N4 C21 118.4(9) . .
C19 C18 N4 C21 -64.8(11) . .
N4 C20 N5 N6 -0.5(10) . .
N4 C20 N5 Cd1 -147.1(5) . .
O8 Cd1 N5 C20 -154.7(6) . .
O1W Cd1 N5 C20 -56.7(7) . .
O4 Cd1 N5 C20 49.2(7) . .
O5 Cd1 N5 C20 102.0(7) . .
N2 Cd1 N5 C20 -8.7(10) 2_756 .
C31 Cd1 N5 C20 76.5(7) . .
O8 Cd1 N5 N6 64.9(6) . .
O1W Cd1 N5 N6 162.8(6) . .
O4 Cd1 N5 N6 -91.3(6) . .
O5 Cd1 N5 N6 -38.4(6) . .
N2 Cd1 N5 N6 -149.1(5) 2_756 .
C31 Cd1 N5 N6 -64.0(6) . .
N4 C21 N6 N5 -1.6(8) . .
N4 C21 N6 Cd2 -160.9(5) . .
C20 N5 N6 C21 1.3(9) . .
Cd1 N5 N6 C21 146.3(5) . .
C20 N5 N6 Cd2 162.3(6) . .
Cd1 N5 N6 Cd2 -52.7(7) . .
N8 Cd2 N6 C21 -88.6(7) 1_656 .
O9 Cd2 N6 C21 -171.3(7) . .
O7 Cd2 N6 C21 104.8(7) 1_455 .
O6 Cd2 N6 C21 97.6(7) 1_455 .
O10 Cd2 N6 C21 -2.3(7) . .
O10' Cd2 N6 C21 6.3(8) . .
C38 Cd2 N6 C21 100.7(7) 1_455 .
N8 Cd2 N6 N5 114.9(5) 1_656 .
O9 Cd2 N6 N5 32.3(5) . .
O7 Cd2 N6 N5 -51.6(7) 1_455 .
O6 Cd2 N6 N5 -58.9(5) 1_455 .
O10 Cd2 N6 N5 -158.8(6) . .
O10' Cd2 N6 N5 -150.1(7) . .
C38 Cd2 N6 N5 -55.7(6) 1_455 .
N9 C30 N7 C29 0.7(9) . .
N9 C30 N7 C27 175.4(7) . .
N8 C29 N7 C30 -1.2(8) . .
N8 C29 N7 C27 -176.3(6) . .
C26 C27 N7 C30 136.6(8) . .
C28 C27 N7 C30 -47.6(11) . .
C26 C27 N7 C29 -49.8(10) . .
C28 C27 N7 C29 126.1(8) . .
N7 C29 N8 N9 1.3(8) . .
N7 C29 N8 Cd2 -176.8(5) . 1_454
N7 C30 N9 N8 0.0(10) . .
C29 N8 N9 C30 -0.8(9) . .
Cd2 N8 N9 C30 177.3(6) 1_454 .
C6 C5 O1 C4 -2.3(10) . .
C10 C5 O1 C4 178.3(6) . .
C1 C4 O1 C5 163.6(6) . .
C19 C14 O2 C13 31.9(10) . .
C15 C14 O2 C13 -151.5(7) . .
C2 C13 O2 C14 161.7(5) . .
C28 C23 O3 C22 -157.5(6) . .
C24 C23 O3 C22 20.8(10) . .
C3 C22 O3 C23 174.0(6) . .
O5 C31 O4 Cd1 5.7(8) . .
C32 C31 O4 Cd1 -175.5(5) . .
O8 Cd1 O4 C31 -27.5(8) . .
O1W Cd1 O4 C31 179.0(4) . .
O5 Cd1 O4 C31 -3.0(4) . .
N2 Cd1 O4 C31 -101.7(5) 2_756 .
N5 Cd1 O4 C31 100.0(5) . .
O4 C31 O5 Cd1 -5.6(8) . .
C32 C31 O5 Cd1 175.5(6) . .
O8 Cd1 O5 C31 172.1(4) . .
O1W Cd1 O5 C31 8.4(8) . .
O4 Cd1 O5 C31 3.1(4) . .
N2 Cd1 O5 C31 86.6(4) 2_756 .
N5 Cd1 O5 C31 -69.1(4) . .
O5W O2W O3W O7W -24(7) . .
O8W O2W O3W O7W 149(3) 2_766 .
O7 C38 O6 Cd2 1.3(7) . 1_655
C35 C38 O6 Cd2 -175.8(6) . 1_655
O6 C38 O7 Cd2 -1.3(8) . 1_655
C35 C38 O7 Cd2 175.7(6) . 1_655
O9 C39 O8 Cd1 8.7(8) . .
C40 C39 O8 Cd1 -167.4(5) . .
O1W Cd1 O8 C39 -130.6(5) . .
O4 Cd1 O8 C39 75.6(7) . .
O5 Cd1 O8 C39 55.4(5) . .
N2 Cd1 O8 C39 150.6(5) 2_756 .
N5 Cd1 O8 C39 -43.6(5) . .
C31 Cd1 O8 C39 60.0(5) . .
O8 C39 O9 Cd2 129.0(9) . .
C40 C39 O9 Cd2 -55.0(13) . .
N8 Cd2 O9 C39 119.2(11) 1_656 .
N6 Cd2 O9 C39 -133.8(11) . .
O7 Cd2 O9 C39 9.0(11) 1_455 .
O6 Cd2 O9 C39 -46.8(11) 1_455 .
O10 Cd2 O9 C39 160.4(15) . .
O10' Cd2 O9 C39 122(11) . .
C38 Cd2 O9 C39 -18.7(11) 1_455 .
O3W O2W O5W O8W 175(5) . .
O8W O2W O5W O8W 1(5) 2_766 .
O2W O5W O8W O2W -1(6) . 2_766
