#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/05/4500595.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_4500595
loop_
_publ_author_name
'Wu, Hua'
'Liu, Hai-Yan'
'Yang, Jin'
'Liu, Bo'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Liu, Yun-Yu'
_publ_section_title
;
 Series of Coordination Polymers Based on Different Carboxylates and a
 Tri(4-imidazolylphenyl)amine Ligand: Entangled Structures and
 Photoluminescence
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2317
_journal_paper_doi               10.1021/cg200005q
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C35 H26 Cd N8 O4, C H4 O, H2 O'
_chemical_formula_sum            'C36 H32 Cd N8 O6'
_chemical_formula_weight         785.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.020(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0550(3)
_cell_length_b                   9.9570(2)
_cell_length_c                   29.0930(6)
_cell_measurement_reflns_used    6267
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      4.2
_cell_volume                     3457.93(13)
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16675
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0329
_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)+(0.0425P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                4721
_reflns_number_total             6267
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg200005q_si_002.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4500595
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.819862(16) 0.202228(19) 0.436007(6) 0.03382(8) Uani 1 1 d .
C1 C 0.4402(2) -0.3280(3) 0.27211(9) 0.0422(7) Uani 1 1 d .
C2 C 0.4820(3) -0.2485(3) 0.23970(9) 0.0515(8) Uani 1 1 d .
H14 H 0.4688 -0.2727 0.2085 0.062 Uiso 1 1 calc R
C3 C 0.5429(3) -0.1345(3) 0.25246(10) 0.0515(8) Uani 1 1 d .
H13 H 0.5722 -0.0837 0.2302 0.062 Uiso 1 1 calc R
C4 C 0.5602(2) -0.0956(3) 0.29817(9) 0.0440(7) Uani 1 1 d .
C5 C 0.5168(3) -0.1713(3) 0.33077(10) 0.0502(8) Uani 1 1 d .
H17 H 0.5269 -0.1437 0.3616 0.060 Uiso 1 1 calc R
C6 C 0.4585(3) -0.2874(3) 0.31836(10) 0.0513(8) Uani 1 1 d .
H16 H 0.4313 -0.3391 0.3410 0.062 Uiso 1 1 calc R
C7 C 0.6216(3) 0.1449(4) 0.29400(13) 0.0748(11) Uani 1 1 d .
H11 H 0.5771 0.1725 0.2669 0.090 Uiso 1 1 calc R
C8 C 0.6945(3) 0.2215(4) 0.32271(12) 0.0705(11) Uani 1 1 d .
H10 H 0.7084 0.3121 0.3183 0.085 Uiso 1 1 calc R
C9 C 0.7006(3) 0.0261(3) 0.35118(10) 0.0513(8) Uani 1 1 d .
H9 H 0.7195 -0.0470 0.3706 0.062 Uiso 1 1 calc R
C10 C 0.3160(3) -0.5096(3) 0.29093(9) 0.0429(7) Uani 1 1 d .
C11 C 0.2234(3) -0.4477(3) 0.30395(11) 0.0539(8) Uani 1 1 d .
H28 H 0.1991 -0.3660 0.2907 0.065 Uiso 1 1 calc R
C12 C 0.1660(3) -0.5072(3) 0.33681(10) 0.0510(8) Uani 1 1 d .
H29 H 0.1048 -0.4641 0.3464 0.061 Uiso 1 1 calc R
C13 C 0.2004(2) -0.6302(3) 0.35499(9) 0.0395(7) Uani 1 1 d .
C14 C 0.2915(3) -0.6940(3) 0.34128(11) 0.0551(8) Uani 1 1 d .
H31 H 0.3140 -0.7777 0.3533 0.066 Uiso 1 1 calc R
C15 C 0.3490(3) -0.6321(4) 0.30940(11) 0.0562(9) Uani 1 1 d .
H32 H 0.4112 -0.6743 0.3003 0.067 Uiso 1 1 calc R
C16 C 0.1849(3) -0.7674(4) 0.42614(11) 0.0597(9) Uani 1 1 d .
H35 H 0.2604 -0.7839 0.4361 0.072 Uiso 1 1 calc R
C17 C 0.0971(3) -0.8107(3) 0.44627(11) 0.0546(9) Uani 1 1 d .
H36 H 0.1024 -0.8627 0.4730 0.066 Uiso 1 1 calc R
C18 C 0.0286(2) -0.6963(3) 0.38718(9) 0.0404(7) Uani 1 1 d .
H33 H -0.0217 -0.6529 0.3649 0.048 Uiso 1 1 calc R
C19 C 0.3886(3) -0.5127(3) 0.21624(9) 0.0433(7) Uani 1 1 d .
C20 C 0.4910(3) -0.5406(4) 0.20319(11) 0.0654(10) Uani 1 1 d .
H19 H 0.5561 -0.5183 0.2228 0.079 Uiso 1 1 calc R
C21 C 0.4982(3) -0.6017(4) 0.16103(11) 0.0652(10) Uani 1 1 d .
H20 H 0.5680 -0.6180 0.1520 0.078 Uiso 1 1 calc R
C22 C 0.4035(2) -0.6381(3) 0.13270(9) 0.0389(7) Uani 1 1 d .
C23 C 0.3008(2) -0.6147(3) 0.14590(9) 0.0475(8) Uani 1 1 d .
H22 H 0.2362 -0.6414 0.1269 0.057 Uiso 1 1 calc R
C24 C 0.2932(3) -0.5511(3) 0.18763(10) 0.0497(8) Uani 1 1 d .
H23 H 0.2232 -0.5343 0.1964 0.060 Uiso 1 1 calc R
C25 C 0.3553(3) -0.6641(3) 0.04781(10) 0.0433(7) Uani 1 1 d .
H24 H 0.3027 -0.5953 0.0440 0.052 Uiso 1 1 calc R
C26 C 0.4808(3) -0.8010(3) 0.08063(10) 0.0496(8) Uani 1 1 d .
H26 H 0.5310 -0.8455 0.1026 0.059 Uiso 1 1 calc R
C27 C 0.4624(3) -0.8254(3) 0.03459(10) 0.0502(8) Uani 1 1 d .
H25 H 0.4981 -0.8912 0.0193 0.060 Uiso 1 1 calc R
C28 C 0.6613(2) 0.5889(3) 0.43845(9) 0.0391(7) Uani 1 1 d .
C29 C 0.7161(2) 0.7116(3) 0.44286(9) 0.0370(6) Uani 1 1 d .
H7 H 0.7900 0.7180 0.4373 0.044 Uiso 1 1 calc R
C30 C 0.6606(3) 0.8244(3) 0.45553(9) 0.0398(7) Uani 1 1 d .
C31 C 0.5503(3) 0.8142(3) 0.46292(10) 0.0466(8) Uani 1 1 d .
H3 H 0.5136 0.8902 0.4717 0.056 Uiso 1 1 calc R
C32 C 0.4930(3) 0.6931(3) 0.45757(10) 0.0470(7) Uani 1 1 d .
C33 C 0.5510(3) 0.5807(3) 0.44585(10) 0.0452(7) Uani 1 1 d .
H5 H 0.5147 0.4981 0.4429 0.054 Uiso 1 1 calc R
C34 C 0.7226(3) 0.4634(3) 0.42825(10) 0.0440(7) Uani 1 1 d .
C35 C 0.7188(3) 0.9594(3) 0.45886(11) 0.0532(9) Uani 1 1 d .
C36 C 0.7578(5) 0.6194(7) 0.3136(2) 0.137(2) Uani 1 1 d .
H37A H 0.6921 0.5901 0.3260 0.205 Uiso 1 1 calc R
H37B H 0.7457 0.6107 0.2804 0.205 Uiso 1 1 calc R
H37C H 0.7726 0.7117 0.3218 0.205 Uiso 1 1 calc R
N1 N 0.3793(2) -0.4457(3) 0.25897(8) 0.0520(7) Uani 1 1 d .
N2 N 0.6270(2) 0.0207(3) 0.31280(8) 0.0452(6) Uani 1 1 d .
N3 N 0.7438(2) 0.1468(3) 0.35868(9) 0.0499(6) Uani 1 1 d .
N4 N 0.14022(18) -0.6939(2) 0.38799(7) 0.0403(6) Uani 1 1 d .
N5 N -0.00136(19) -0.7664(2) 0.42131(8) 0.0397(6) Uani 1 1 d .
N6 N 0.41255(19) -0.7002(2) 0.08847(7) 0.0407(6) Uani 1 1 d .
N7 N 0.3829(2) -0.7384(2) 0.01380(7) 0.0425(6) Uani 1 1 d .
N8 N 0.3795(3) 0.6875(4) 0.46270(14) 0.0748(10) Uani 1 1 d .
O1 O 0.8154(2) 0.9688(2) 0.44796(8) 0.0612(6) Uani 1 1 d .
O2 O 0.6665(2) 1.0588(2) 0.47002(11) 0.0876(9) Uani 1 1 d .
O3 O 0.8142(2) 0.4707(2) 0.41421(10) 0.0748(7) Uani 1 1 d .
O4 O 0.6792(2) 0.3536(2) 0.43583(8) 0.0622(6) Uani 1 1 d .
O5 O 0.8416(3) 0.5471(4) 0.33037(11) 0.1078(10) Uani 1 1 d .
OW1 O 0.4779(3) 0.1678(4) 0.41401(14) 0.1295(13) Uani 1 1 d .
HN1 H 0.365(6) 0.734(8) 0.480(3) 0.194 Uiso 1 1 d .
HN2 H 0.355(6) 0.593(8) 0.461(2) 0.194 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Cd1 N5 129.46(8) . 1_665
O4 Cd1 N7 92.43(9) . 4_656
N5 Cd1 N7 88.38(8) 1_665 4_656
O4 Cd1 O1 128.66(9) . 1_545
N5 Cd1 O1 101.82(9) 1_665 1_545
N7 Cd1 O1 91.16(8) 4_656 1_545
O4 Cd1 N3 87.85(9) . .
N5 Cd1 N3 96.01(8) 1_665 .
N7 Cd1 N3 174.07(8) 4_656 .
O1 Cd1 N3 84.06(8) 1_545 .
O4 Cd1 O2 78.32(8) . 1_545
N5 Cd1 O2 151.26(8) 1_665 1_545
N7 Cd1 O2 82.48(8) 4_656 1_545
O1 Cd1 O2 51.49(8) 1_545 1_545
N3 Cd1 O2 91.79(9) . 1_545
C2 C1 C6 118.0(3) . .
C2 C1 N1 121.2(2) . .
C6 C1 N1 120.7(2) . .
C3 C2 C1 121.4(3) . .
C3 C2 H14 119.3 . .
C1 C2 H14 119.3 . .
C4 C3 C2 119.9(3) . .
C4 C3 H13 120.1 . .
C2 C3 H13 120.1 . .
C5 C4 C3 119.6(3) . .
C5 C4 N2 119.2(2) . .
C3 C4 N2 121.1(3) . .
C4 C5 C6 120.7(3) . .
C4 C5 H17 119.6 . .
C6 C5 H17 119.6 . .
C5 C6 C1 120.3(3) . .
C5 C6 H16 119.9 . .
C1 C6 H16 119.9 . .
N2 C7 C8 105.9(3) . .
N2 C7 H11 127.0 . .
C8 C7 H11 127.0 . .
N3 C8 C7 110.1(3) . .
N3 C8 H10 124.9 . .
C7 C8 H10 124.9 . .
N3 C9 N2 112.3(3) . .
N3 C9 H9 123.8 . .
N2 C9 H9 123.8 . .
C15 C10 C11 119.6(3) . .
C15 C10 N1 119.9(3) . .
C11 C10 N1 120.5(3) . .
C10 C11 C12 120.1(3) . .
C10 C11 H28 120.0 . .
C12 C11 H28 120.0 . .
C13 C12 C11 119.5(3) . .
C13 C12 H29 120.3 . .
C11 C12 H29 120.3 . .
C14 C13 C12 120.7(3) . .
C14 C13 N4 119.4(3) . .
C12 C13 N4 119.9(3) . .
C13 C14 C15 119.0(3) . .
C13 C14 H31 120.5 . .
C15 C14 H31 120.5 . .
C10 C15 C14 121.1(3) . .
C10 C15 H32 119.4 . .
C14 C15 H32 119.4 . .
C17 C16 N4 106.1(3) . .
C17 C16 H35 127.0 . .
N4 C16 H35 127.0 . .
C16 C17 N5 109.9(3) . .
C16 C17 H36 125.1 . .
N5 C17 H36 125.1 . .
N5 C18 N4 112.3(2) . .
N5 C18 H33 123.9 . .
N4 C18 H33 123.9 . .
C20 C19 C24 119.0(3) . .
C20 C19 N1 121.2(3) . .
C24 C19 N1 119.7(3) . .
C19 C20 C21 120.4(3) . .
C19 C20 H19 119.8 . .
C21 C20 H19 119.8 . .
C22 C21 C20 120.2(3) . .
C22 C21 H20 119.9 . .
C20 C21 H20 119.9 . .
C21 C22 C23 120.0(3) . .
C21 C22 N6 119.5(2) . .
C23 C22 N6 120.5(2) . .
C22 C23 C24 119.9(3) . .
C22 C23 H22 120.0 . .
C24 C23 H22 120.0 . .
C19 C24 C23 120.3(3) . .
C19 C24 H23 119.8 . .
C23 C24 H23 119.8 . .
N7 C25 N6 111.2(3) . .
N7 C25 H24 124.4 . .
N6 C25 H24 124.4 . .
N6 C26 C27 106.6(3) . .
N6 C26 H26 126.7 . .
C27 C26 H26 126.7 . .
C26 C27 N7 109.4(3) . .
C26 C27 H25 125.3 . .
N7 C27 H25 125.3 . .
C33 C28 C29 119.7(2) . .
C33 C28 C34 119.6(3) . .
C29 C28 C34 120.6(3) . .
C30 C29 C28 119.9(3) . .
C30 C29 H7 120.0 . .
C28 C29 H7 120.0 . .
C31 C30 C29 119.6(3) . .
C31 C30 C35 120.2(3) . .
C29 C30 C35 120.1(3) . .
C30 C31 C32 121.5(3) . .
C30 C31 H3 119.3 . .
C32 C31 H3 119.3 . .
C33 C32 C31 117.9(3) . .
C33 C32 N8 121.9(3) . .
C31 C32 N8 120.1(3) . .
C28 C33 C32 121.4(3) . .
C28 C33 H5 119.3 . .
C32 C33 H5 119.3 . .
O3 C34 O4 121.9(3) . .
O3 C34 C28 120.4(3) . .
O4 C34 C28 117.7(3) . .
O2 C35 O1 122.1(3) . .
O2 C35 C30 118.5(3) . .
O1 C35 C30 119.2(3) . .
O5 C36 H37A 109.5 . .
O5 C36 H37B 109.5 . .
H37A C36 H37B 109.5 . .
O5 C36 H37C 109.5 . .
H37A C36 H37C 109.5 . .
H37B C36 H37C 109.5 . .
C1 N1 C19 121.6(2) . .
C1 N1 C10 119.9(2) . .
C19 N1 C10 118.1(2) . .
C9 N2 C7 107.0(3) . .
C9 N2 C4 124.2(3) . .
C7 N2 C4 128.6(3) . .
C9 N3 C8 104.7(3) . .
C9 N3 Cd1 117.5(2) . .
C8 N3 Cd1 132.5(2) . .
C18 N4 C16 106.5(2) . .
C18 N4 C13 126.7(2) . .
C16 N4 C13 126.8(2) . .
C18 N5 C17 105.3(2) . .
C18 N5 Cd1 125.84(19) . 1_445
C17 N5 Cd1 128.84(18) . 1_445
C25 N6 C26 107.8(2) . .
C25 N6 C22 125.5(3) . .
C26 N6 C22 126.7(2) . .
C25 N7 C27 105.0(2) . .
C25 N7 Cd1 124.4(2) . 4
C27 N7 Cd1 130.19(18) . 4
C32 N8 HN1 113(6) . .
C32 N8 HN2 109(4) . .
HN1 N8 HN2 123(7) . .
C35 O1 Cd1 98.7(2) . 1_565
C35 O2 Cd1 85.7(2) . 1_565
C34 O4 Cd1 104.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.268(2) .
Cd1 N5 2.276(2) 1_665
Cd1 N7 2.313(2) 4_656
Cd1 O1 2.352(2) 1_545
Cd1 N3 2.373(2) .
Cd1 O2 2.636(3) 1_545
C1 C2 1.379(4) .
C1 C6 1.393(4) .
C1 N1 1.407(4) .
C2 C3 1.374(4) .
C2 H14 0.9300 .
C3 C4 1.373(4) .
C3 H13 0.9300 .
C4 C5 1.371(4) .
C4 N2 1.440(4) .
C5 C6 1.375(4) .
C5 H17 0.9300 .
C6 H16 0.9300 .
C7 N2 1.351(4) .
C7 C8 1.358(5) .
C7 H11 0.9300 .
C8 N3 1.352(4) .
C8 H10 0.9300 .
C9 N3 1.315(4) .
C9 N2 1.327(4) .
C9 H9 0.9300 .
C10 C15 1.370(4) .
C10 C11 1.374(4) .
C10 N1 1.432(3) .
C11 C12 1.388(4) .
C11 H28 0.9300 .
C12 C13 1.376(4) .
C12 H29 0.9300 .
C13 C14 1.375(4) .
C13 N4 1.430(3) .
C14 C15 1.378(4) .
C14 H31 0.9300 .
C15 H32 0.9300 .
C16 C17 1.350(4) .
C16 N4 1.375(4) .
C16 H35 0.9300 .
C17 N5 1.374(4) .
C17 H36 0.9300 .
C18 N5 1.305(3) .
C18 N4 1.343(3) .
C18 H33 0.9300 .
C19 C20 1.370(4) .
C19 C24 1.376(4) .
C19 N1 1.429(3) .
C20 C21 1.382(4) .
C20 H19 0.9300 .
C21 C22 1.361(4) .
C21 H20 0.9300 .
C22 C23 1.366(4) .
C22 N6 1.445(3) .
C23 C24 1.383(4) .
C23 H22 0.9300 .
C24 H23 0.9300 .
C25 N7 1.315(3) .
C25 N6 1.333(4) .
C25 H24 0.9300 .
C26 N6 1.337(4) .
C26 C27 1.349(4) .
C26 H26 0.9300 .
C27 N7 1.368(4) .
C27 H25 0.9300 .
C28 C33 1.379(4) .
C28 C29 1.386(4) .
C28 C34 1.502(4) .
C29 C30 1.383(4) .
C29 H7 0.9300 .
C30 C31 1.380(4) .
C30 C35 1.513(4) .
C31 C32 1.388(4) .
C31 H3 0.9300 .
C32 C33 1.387(4) .
C32 N8 1.398(4) .
C33 H5 0.9300 .
C34 O3 1.231(4) .
C34 O4 1.245(4) .
C35 O2 1.240(4) .
C35 O1 1.253(4) .
C36 O5 1.281(6) .
C36 H37A 0.9600 .
C36 H37B 0.9600 .
C36 H37C 0.9600 .
N5 Cd1 2.276(2) 1_445
N7 Cd1 2.313(2) 4
N8 HN1 0.72(7) .
N8 HN2 0.98(7) .
O1 Cd1 2.352(2) 1_565
O2 Cd1 2.636(3) 1_565
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
C6 C1 C2 C3 1.7(5) . .
N1 C1 C2 C3 -179.1(3) . .
C1 C2 C3 C4 -1.9(5) . .
C2 C3 C4 C5 0.1(5) . .
C2 C3 C4 N2 177.8(3) . .
C3 C4 C5 C6 1.7(5) . .
N2 C4 C5 C6 -176.0(3) . .
C4 C5 C6 C1 -1.8(5) . .
C2 C1 C6 C5 0.1(5) . .
N1 C1 C6 C5 -179.1(3) . .
N2 C7 C8 N3 -0.2(5) . .
C15 C10 C11 C12 2.2(5) . .
N1 C10 C11 C12 -176.6(3) . .
C10 C11 C12 C13 -2.1(5) . .
C11 C12 C13 C14 0.6(5) . .
C11 C12 C13 N4 -178.4(3) . .
C12 C13 C14 C15 0.8(5) . .
N4 C13 C14 C15 179.9(3) . .
C11 C10 C15 C14 -0.7(5) . .
N1 C10 C15 C14 178.1(3) . .
C13 C14 C15 C10 -0.8(5) . .
N4 C16 C17 N5 0.4(4) . .
C24 C19 C20 C21 2.5(5) . .
N1 C19 C20 C21 -177.9(3) . .
C19 C20 C21 C22 -1.8(6) . .
C20 C21 C22 C23 -0.2(6) . .
C20 C21 C22 N6 179.1(3) . .
C21 C22 C23 C24 1.5(5) . .
N6 C22 C23 C24 -177.8(3) . .
C20 C19 C24 C23 -1.2(5) . .
N1 C19 C24 C23 179.2(3) . .
C22 C23 C24 C19 -0.8(5) . .
N6 C26 C27 N7 0.5(4) . .
C33 C28 C29 C30 1.3(4) . .
C34 C28 C29 C30 -175.4(2) . .
C28 C29 C30 C31 -1.1(4) . .
C28 C29 C30 C35 -178.0(2) . .
C29 C30 C31 C32 -0.5(4) . .
C35 C30 C31 C32 176.4(3) . .
C30 C31 C32 C33 1.9(4) . .
C30 C31 C32 N8 -176.3(3) . .
C29 C28 C33 C32 0.2(4) . .
C34 C28 C33 C32 176.8(3) . .
C31 C32 C33 C28 -1.7(4) . .
N8 C32 C33 C28 176.5(3) . .
C33 C28 C34 O3 168.1(3) . .
C29 C28 C34 O3 -15.2(4) . .
C33 C28 C34 O4 -14.0(4) . .
C29 C28 C34 O4 162.7(3) . .
C31 C30 C35 O2 2.7(4) . .
C29 C30 C35 O2 179.5(3) . .
C31 C30 C35 O1 -173.6(3) . .
C29 C30 C35 O1 3.3(4) . .
C2 C1 N1 C19 21.1(5) . .
C6 C1 N1 C19 -159.8(3) . .
C2 C1 N1 C10 -166.1(3) . .
C6 C1 N1 C10 13.1(5) . .
C20 C19 N1 C1 48.4(4) . .
C24 C19 N1 C1 -132.1(3) . .
C20 C19 N1 C10 -124.6(3) . .
C24 C19 N1 C10 54.9(4) . .
C15 C10 N1 C1 -111.5(3) . .
C11 C10 N1 C1 67.3(4) . .
C15 C10 N1 C19 61.6(4) . .
C11 C10 N1 C19 -119.6(3) . .
N3 C9 N2 C7 0.1(4) . .
N3 C9 N2 C4 -174.7(3) . .
C8 C7 N2 C9 0.1(4) . .
C8 C7 N2 C4 174.6(3) . .
C5 C4 N2 C9 39.2(4) . .
C3 C4 N2 C9 -138.5(3) . .
C5 C4 N2 C7 -134.4(4) . .
C3 C4 N2 C7 48.0(5) . .
N2 C9 N3 C8 -0.2(4) . .
N2 C9 N3 Cd1 157.2(2) . .
C7 C8 N3 C9 0.3(4) . .
C7 C8 N3 Cd1 -152.2(3) . .
O4 Cd1 N3 C9 -112.9(2) . .
N5 Cd1 N3 C9 117.6(2) 1_665 .
N7 Cd1 N3 C9 -20.1(10) 4_656 .
O1 Cd1 N3 C9 16.3(2) 1_545 .
O2 Cd1 N3 C9 -34.7(2) 1_545 .
O4 Cd1 N3 C8 36.8(3) . .
N5 Cd1 N3 C8 -92.7(3) 1_665 .
N7 Cd1 N3 C8 129.6(8) 4_656 .
O1 Cd1 N3 C8 166.0(3) 1_545 .
O2 Cd1 N3 C8 115.0(3) 1_545 .
N5 C18 N4 C16 -0.8(3) . .
N5 C18 N4 C13 177.8(3) . .
C17 C16 N4 C18 0.2(4) . .
C17 C16 N4 C13 -178.4(3) . .
C14 C13 N4 C18 -139.6(3) . .
C12 C13 N4 C18 39.4(4) . .
C14 C13 N4 C16 38.7(4) . .
C12 C13 N4 C16 -142.3(3) . .
N4 C18 N5 C17 1.0(3) . .
N4 C18 N5 Cd1 178.76(17) . 1_445
C16 C17 N5 C18 -0.8(4) . .
C16 C17 N5 Cd1 -178.5(2) . 1_445
N7 C25 N6 C26 0.6(3) . .
N7 C25 N6 C22 179.2(2) . .
C27 C26 N6 C25 -0.6(3) . .
C27 C26 N6 C22 -179.3(3) . .
C21 C22 N6 C25 -131.2(3) . .
C23 C22 N6 C25 48.1(4) . .
C21 C22 N6 C26 47.2(4) . .
C23 C22 N6 C26 -133.5(3) . .
N6 C25 N7 C27 -0.2(3) . .
N6 C25 N7 Cd1 -173.87(18) . 4
C26 C27 N7 C25 -0.2(3) . .
C26 C27 N7 Cd1 172.9(2) . 4
O2 C35 O1 Cd1 -15.3(3) . 1_565
C30 C35 O1 Cd1 160.8(2) . 1_565
O1 C35 O2 Cd1 13.5(3) . 1_565
C30 C35 O2 Cd1 -162.6(2) . 1_565
O3 C34 O4 Cd1 13.9(4) . .
C28 C34 O4 Cd1 -164.0(2) . .
N5 Cd1 O4 C34 -3.6(2) 1_665 .
N7 Cd1 O4 C34 86.3(2) 4_656 .
O1 Cd1 O4 C34 179.70(18) 1_545 .
N3 Cd1 O4 C34 -99.7(2) . .
O2 Cd1 O4 C34 168.1(2) 1_545 .
