#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/05/4500594.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_4500594
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 H23 Cd N8 O4, H2 O'
_chemical_formula_sum            'C35 H27 Cd N8 O5'
_chemical_formula_weight         752.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.565(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1973(10)
_cell_length_b                   18.464(2)
_cell_length_c                   18.495(2)
_cell_measurement_reflns_used    6135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      4.1
_cell_volume                     3370.4(6)
_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 0.993
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_sigmaI/netI    0.2167
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21258
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6135
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.0701
_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)+(0.0703P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                2607
_reflns_number_total             6135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200005q_si_002.cif
_cod_data_source_block           compound2
_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_cell_volume        3370.5(6)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4500594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.82077(7) 0.09867(4) 0.10779(4) 0.0419(3) Uani 1 1 d .
C1 C 0.7374(10) 0.5366(5) -0.0392(6) 0.050(3) Uani 1 1 d .
C2 C 0.7829(11) 0.4770(6) -0.0716(6) 0.060(3) Uani 1 1 d .
H15 H 0.7944 0.4804 -0.1198 0.072 Uiso 1 1 calc R
C3 C 0.8108(10) 0.4132(6) -0.0330(6) 0.060(3) Uani 1 1 d .
H17 H 0.8416 0.3736 -0.0550 0.072 Uiso 1 1 calc R
C4 C 0.7936(10) 0.4073(7) 0.0386(6) 0.061(3) Uani 1 1 d .
C5 C 0.7508(15) 0.4652(7) 0.0705(6) 0.092(5) Uani 1 1 d .
H12 H 0.7431 0.4624 0.1194 0.110 Uiso 1 1 calc R
C6 C 0.7177(13) 0.5297(6) 0.0300(7) 0.079(4) Uani 1 1 d .
H13 H 0.6816 0.5682 0.0511 0.095 Uiso 1 1 calc R
C7' C 0.923(3) 0.3398(15) 0.1448(16) 0.085(8) Uiso 0.50 1 d P
C7 C 0.837(3) 0.3425(14) 0.1592(14) 0.074(7) Uiso 0.50 1 d P
C8 C 0.838(3) 0.2624(18) 0.1698(11) 0.098(10) Uiso 0.50 1 d PD
C8' C 0.924(3) 0.2627(16) 0.1643(15) 0.086(8) Uiso 0.50 1 d P
C9 C 0.7990(11) 0.2728(6) 0.0535(6) 0.058(3) Uani 1 1 d D
H9A H 0.7632 0.2611 0.0035 0.069 Uiso 1 1 calc R
C10 C 0.7310(10) 0.6677(5) -0.0387(6) 0.049(3) Uani 1 1 d .
C11 C 0.8501(10) 0.6778(6) 0.0175(6) 0.060(3) Uani 1 1 d .
H28 H 0.9140 0.6408 0.0276 0.072 Uiso 1 1 calc R
C12 C 0.8752(11) 0.7408(6) 0.0583(6) 0.064(3) Uani 1 1 d .
H32 H 0.9554 0.7467 0.0952 0.077 Uiso 1 1 calc R
C13 C 0.7811(10) 0.7942(5) 0.0437(6) 0.048(3) Uani 1 1 d .
C14 C 0.6649(11) 0.7868(5) -0.0085(6) 0.053(3) Uani 1 1 d .
H30 H 0.6013 0.8239 -0.0161 0.063 Uiso 1 1 calc R
C15 C 0.6372(11) 0.7235(6) -0.0523(6) 0.061(3) Uani 1 1 d .
H29 H 0.5572 0.7193 -0.0896 0.074 Uiso 1 1 calc R
C16 C 0.8586(14) 0.8651(7) 0.1612(7) 0.078(4) Uani 1 1 d .
H34 H 0.8857 0.8268 0.1942 0.094 Uiso 1 1 calc R
C17 C 0.8666(13) 0.9331(7) 0.1808(6) 0.071(4) Uani 1 1 d .
H35 H 0.8974 0.9503 0.2294 0.085 Uiso 1 1 calc R
C18 C 0.7894(10) 0.9262(6) 0.0654(6) 0.050(3) Uani 1 1 d .
H33 H 0.7561 0.9384 0.0153 0.060 Uiso 1 1 calc R
C19 C 0.6178(10) 0.5994(6) -0.1498(5) 0.058(3) Uani 1 1 d .
C20 C 0.6253(12) 0.6507(7) -0.2064(6) 0.074(4) Uani 1 1 d .
H23 H 0.6923 0.6861 -0.1963 0.089 Uiso 1 1 calc R
C21 C 0.5367(13) 0.6487(7) -0.2745(7) 0.076(4) Uani 1 1 d .
H22 H 0.5460 0.6814 -0.3112 0.091 Uiso 1 1 calc R
C22 C 0.4349(11) 0.5997(7) -0.2900(5) 0.059(3) Uani 1 1 d .
C23 C 0.4251(12) 0.5488(6) -0.2375(6) 0.069(3) Uani 1 1 d .
H20 H 0.3579 0.5136 -0.2492 0.083 Uiso 1 1 calc R
C24 C 0.5147(12) 0.5493(6) -0.1672(7) 0.071(3) Uani 1 1 d .
H19 H 0.5049 0.5156 -0.1315 0.085 Uiso 1 1 calc R
C25 C 0.2011(16) 0.6042(10) -0.3683(9) 0.121(5) Uani 1 1 d U
H25 H 0.1576 0.6096 -0.3301 0.146 Uiso 1 1 calc R
C26 C 0.1409(12) 0.6006(11) -0.4421(6) 0.125(6) Uani 1 1 d .
H26 H 0.0479 0.6003 -0.4629 0.150 Uiso 1 1 calc R
C27 C 0.3481(10) 0.5970(6) -0.4303(6) 0.058(3) Uani 1 1 d .
H24 H 0.4316 0.5956 -0.4420 0.070 Uiso 1 1 calc R
C28 C 0.4798(9) 0.1212(5) 0.2011(5) 0.043(3) Uani 1 1 d .
C29 C 0.5168(10) 0.1429(5) 0.2750(5) 0.046(3) Uani 1 1 d .
C30 C 0.4177(10) 0.1551(6) 0.3141(6) 0.053(3) Uani 1 1 d .
C31 C 0.2827(10) 0.1442(5) 0.2777(6) 0.049(3) Uani 1 1 d .
H5 H 0.2159 0.1523 0.3030 0.059 Uiso 1 1 calc R
C32 C 0.2469(9) 0.1216(5) 0.2049(5) 0.048(3) Uani 1 1 d .
C33 C 0.3449(9) 0.1118(5) 0.1678(5) 0.046(3) Uani 1 1 d .
H7 H 0.3193 0.0982 0.1178 0.055 Uiso 1 1 calc R
C34 C 0.5866(9) 0.1086(6) 0.1612(6) 0.048(3) Uani 1 1 d .
C35 C 0.0974(9) 0.1073(6) 0.1652(8) 0.059(3) Uani 1 1 d .
N1 N 0.7072(8) 0.6023(5) -0.0785(5) 0.057(2) Uani 1 1 d .
N2 N 0.8071(8) 0.8576(5) 0.0887(5) 0.050(2) Uani 1 1 d .
N3 N 0.8226(8) 0.9749(4) 0.1185(4) 0.048(2) Uani 1 1 d .
N4 N 0.8297(11) 0.2256(5) 0.1058(6) 0.077(3) Uani 1 1 d .
N5 N 0.8240(12) 0.3406(5) 0.0786(6) 0.088(4) Uani 1 1 d .
N6 N 0.3363(8) 0.5985(5) -0.3603(5) 0.061(2) Uani 1 1 d .
N7 N 0.2346(7) 0.5976(5) -0.4805(4) 0.054(2) Uani 1 1 d .
N8 N 0.4557(11) 0.1792(6) 0.3890(5) 0.074(3) Uani 1 1 d D
O1 O 0.5554(7) 0.0923(5) 0.0934(4) 0.071(2) Uani 1 1 d .
O2 O 0.7063(7) 0.1107(4) 0.1981(4) 0.069(2) Uani 1 1 d .
O1W O 0.9058(10) 0.1441(8) 0.3239(6) 0.147(5) Uani 1 1 d D
O3 O 0.0636(7) 0.1051(4) 0.0983(4) 0.067(2) Uani 1 1 d .
O4 O 0.0162(6) 0.1052(4) 0.2062(4) 0.067(2) Uani 1 1 d .
HW1A H 0.853(7) 0.110(4) 0.305(7) 0.100 Uiso 1 1 d D
HN1A H 0.407(8) 0.200(6) 0.413(6) 0.100 Uiso 1 1 d D
HN1B H 0.536(4) 0.195(6) 0.405(6) 0.100 Uiso 1 1 d D
HW1B H 0.985(4) 0.126(5) 0.331(7) 0.100 Uiso 1 1 d 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
O2 Cd1 N7 136.0(3) . 2_644
O2 Cd1 N3 91.7(3) . 1_545
N7 Cd1 N3 94.3(3) 2_644 1_545
O2 Cd1 O4 85.3(2) . 1_655
N7 Cd1 O4 138.2(3) 2_644 1_655
N3 Cd1 O4 89.9(3) 1_545 1_655
O2 Cd1 N4 86.7(3) . .
N7 Cd1 N4 89.6(3) 2_644 .
N3 Cd1 N4 175.8(3) 1_545 .
O4 Cd1 N4 86.1(3) 1_655 .
O2 Cd1 O3 137.6(2) . 1_655
N7 Cd1 O3 85.5(2) 2_644 1_655
N3 Cd1 O3 93.8(3) 1_545 1_655
O4 Cd1 O3 52.7(2) 1_655 1_655
N4 Cd1 O3 84.8(3) . 1_655
O2 Cd1 C35 112.0(3) . 1_655
N7 Cd1 C35 111.2(3) 2_644 1_655
N3 Cd1 C35 92.2(3) 1_545 1_655
O4 Cd1 C35 27.0(3) 1_655 1_655
N4 Cd1 C35 84.7(4) . 1_655
O3 Cd1 C35 25.7(3) 1_655 1_655
C6 C1 C2 118.7(9) . .
C6 C1 N1 120.4(9) . .
C2 C1 N1 120.9(10) . .
C3 C2 C1 120.4(10) . .
C3 C2 H15 119.8 . .
C1 C2 H15 119.8 . .
C2 C3 C4 120.5(10) . .
C2 C3 H17 119.8 . .
C4 C3 H17 119.8 . .
C5 C4 C3 119.4(10) . .
C5 C4 N5 120.7(11) . .
C3 C4 N5 119.9(11) . .
C4 C5 C6 120.2(11) . .
C4 C5 H12 119.9 . .
C6 C5 H12 119.9 . .
C1 C6 C5 120.8(11) . .
C1 C6 H13 119.6 . .
C5 C6 H13 119.6 . .
C7 C7' N5 75(3) . .
C7 C7' C8' 86(3) . .
N5 C7' C8' 101(2) . .
C7 C7' C8 56(2) . .
N5 C7' C8 86.9(17) . .
C8' C7' C8 30.3(14) . .
C7' C7 N5 65(2) . .
C7' C7 C8 91(3) . .
N5 C7 C8 96.1(17) . .
C7' C7 C8' 59(2) . .
N5 C7 C8' 87.2(17) . .
C8 C7 C8' 32.0(14) . .
C8' C8 N4 76(3) . .
C8' C8 C7 87(3) . .
N4 C8 C7 112.8(18) . .
C8' C8 C7' 55(3) . .
N4 C8 C7' 95.9(18) . .
C7 C8 C7' 32.9(13) . .
C8 C8' N4 66(2) . .
C8 C8' C7' 95(3) . .
N4 C8' C7' 108(2) . .
C8 C8' C7 61(3) . .
N4 C8' C7 97.7(18) . .
C7' C8' C7 34.7(14) . .
N4 C9 N5 112.8(10) . .
N4 C9 H9A 123.6 . .
N5 C9 H9A 123.6 . .
C15 C10 C11 117.9(10) . .
C15 C10 N1 121.6(9) . .
C11 C10 N1 120.5(9) . .
C12 C11 C10 121.8(10) . .
C12 C11 H28 119.1 . .
C10 C11 H28 119.1 . .
C13 C12 C11 118.8(10) . .
C13 C12 H32 120.6 . .
C11 C12 H32 120.6 . .
C14 C13 C12 121.7(10) . .
C14 C13 N2 120.6(9) . .
C12 C13 N2 117.6(9) . .
C13 C14 C15 121.0(10) . .
C13 C14 H30 119.5 . .
C15 C14 H30 119.5 . .
C10 C15 C14 118.9(10) . .
C10 C15 H29 120.6 . .
C14 C15 H29 120.6 . .
C17 C16 N2 111.4(10) . .
C17 C16 H34 124.3 . .
N2 C16 H34 124.3 . .
C16 C17 N3 109.0(10) . .
C16 C17 H35 125.5 . .
N3 C17 H35 125.5 . .
N3 C18 N2 114.8(9) . .
N3 C18 H33 122.6 . .
N2 C18 H33 122.6 . .
C24 C19 N1 121.5(10) . .
C24 C19 C20 117.0(9) . .
N1 C19 C20 121.5(10) . .
C21 C20 C19 121.2(11) . .
C21 C20 H23 119.4 . .
C19 C20 H23 119.4 . .
C22 C21 C20 120.8(11) . .
C22 C21 H22 119.6 . .
C20 C21 H22 119.6 . .
C21 C22 C23 119.9(10) . .
C21 C22 N6 121.9(11) . .
C23 C22 N6 118.2(10) . .
C22 C23 C24 120.6(10) . .
C22 C23 H20 119.7 . .
C24 C23 H20 119.7 . .
C19 C24 C23 120.5(10) . .
C19 C24 H19 119.7 . .
C23 C24 H19 119.7 . .
C26 C25 N6 107.3(12) . .
C26 C25 H25 126.3 . .
N6 C25 H25 126.3 . .
N7 C26 C25 109.8(11) . .
N7 C26 H26 125.1 . .
C25 C26 H26 125.1 . .
N7 C27 N6 114.6(9) . .
N7 C27 H24 122.7 . .
N6 C27 H24 122.7 . .
C33 C28 C29 118.3(8) . .
C33 C28 C34 122.6(9) . .
C29 C28 C34 119.1(8) . .
C28 C29 C30 120.3(9) . .
C31 C30 C29 118.9(10) . .
C31 C30 N8 121.0(9) . .
C29 C30 N8 120.1(9) . .
C32 C31 C30 120.5(9) . .
C32 C31 H5 119.7 . .
C30 C31 H5 119.7 . .
C33 C32 C31 119.3(9) . .
C33 C32 C35 120.1(10) . .
C31 C32 C35 120.6(9) . .
C32 C33 C28 122.6(9) . .
C32 C33 H7 118.7 . .
C28 C33 H7 118.7 . .
O2 C34 O1 121.8(8) . .
O2 C34 C28 117.8(9) . .
O1 C34 C28 120.3(8) . .
O3 C35 O4 124.1(9) . .
O3 C35 C32 119.4(10) . .
O4 C35 C32 116.1(11) . .
O3 C35 Cd1 66.4(5) . 1_455
O4 C35 Cd1 57.7(5) . 1_455
C32 C35 Cd1 171.1(8) . 1_455
C19 N1 C10 120.7(9) . .
C19 N1 C1 117.4(9) . .
C10 N1 C1 118.9(8) . .
C16 N2 C18 102.5(9) . .
C16 N2 C13 130.5(9) . .
C18 N2 C13 126.9(8) . .
C18 N3 C17 102.2(9) . .
C18 N3 Cd1 128.6(7) . 1_565
C17 N3 Cd1 129.0(7) . 1_565
C9 N4 C8 105.6(14) . .
C9 N4 C8' 103.6(14) . .
C8 N4 C8' 38.0(14) . .
C9 N4 Cd1 133.6(8) . .
C8 N4 Cd1 118.9(14) . .
C8' N4 Cd1 119.3(12) . .
C9 N5 C7' 109.3(14) . .
C9 N5 C4 129.1(10) . .
C7' N5 C4 119.0(15) . .
C9 N5 C7 109.6(13) . .
C7' N5 C7 39.9(13) . .
C4 N5 C7 117.3(13) . .
C27 N6 C25 103.5(9) . .
C27 N6 C22 132.1(9) . .
C25 N6 C22 124.2(10) . .
C27 N7 C26 104.6(9) . .
C27 N7 Cd1 133.5(6) . 2_654
C26 N7 Cd1 121.9(7) . 2_654
C30 N8 HN1A 128(8) . .
C30 N8 HN1B 117(7) . .
HN1A N8 HN1B 108(3) . .
C34 O2 Cd1 102.0(6) . .
HW1A O1W HW1B 105(3) . .
C35 O3 Cd1 87.8(6) . 1_455
C35 O4 Cd1 95.4(6) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.277(7) .
Cd1 N7 2.279(8) 2_644
Cd1 N3 2.293(8) 1_545
Cd1 O4 2.340(6) 1_655
Cd1 N4 2.345(9) .
Cd1 O3 2.529(7) 1_655
Cd1 C35 2.757(9) 1_655
C1 C6 1.351(14) .
C1 C2 1.387(13) .
C1 N1 1.408(12) .
C2 C3 1.370(13) .
C2 H15 0.9300 .
C3 C4 1.383(14) .
C3 H17 0.9300 .
C4 C5 1.344(15) .
C4 N5 1.430(13) .
C5 C6 1.402(15) .
C5 H12 0.9300 .
C6 H13 0.9300 .
C7' C7 0.97(3) .
C7' N5 1.38(3) .
C7' C8' 1.47(3) .
C7' C8 1.79(4) .
C7 N5 1.46(3) .
C7 C8 1.49(3) .
C7 C8' 1.71(4) .
C8 C8' 0.91(3) .
C8 N4 1.35(3) .
C8' N4 1.43(3) .
C9 N4 1.280(12) .
C9 N5 1.338(13) .
C9 H9A 0.9300 .
C10 C15 1.386(13) .
C10 C11 1.398(13) .
C10 N1 1.404(12) .
C11 C12 1.375(14) .
C11 H28 0.9300 .
C12 C13 1.355(13) .
C12 H32 0.9300 .
C13 C14 1.333(13) .
C13 N2 1.423(12) .
C14 C15 1.409(13) .
C14 H30 0.9300 .
C15 H29 0.9300 .
C16 C17 1.302(14) .
C16 N2 1.320(13) .
C16 H34 0.9300 .
C17 N3 1.366(12) .
C17 H35 0.9300 .
C18 N3 1.312(11) .
C18 N2 1.335(12) .
C18 H33 0.9300 .
C19 C24 1.376(14) .
C19 N1 1.403(11) .
C19 C20 1.428(14) .
C20 C21 1.354(14) .
C20 H23 0.9300 .
C21 C22 1.352(15) .
C21 H22 0.9300 .
C22 C23 1.372(15) .
C22 N6 1.430(12) .
C23 C24 1.389(14) .
C23 H20 0.9300 .
C24 H19 0.9300 .
C25 C26 1.350(17) .
C25 N6 1.354(15) .
C25 H25 0.9300 .
C26 N7 1.326(13) .
C26 H26 0.9300 .
C27 N7 1.290(11) .
C27 N6 1.330(11) .
C27 H24 0.9300 .
C28 C33 1.370(12) .
C28 C29 1.383(12) .
C28 C34 1.479(12) .
C29 C30 1.401(13) .
C30 C31 1.387(13) .
C30 N8 1.413(13) .
C31 C32 1.369(13) .
C31 H5 0.9300 .
C32 C33 1.359(12) .
C32 C35 1.540(13) .
C33 H7 0.9300 .
C34 O2 1.241(10) .
C34 O1 1.251(11) .
C35 O3 1.199(13) .
C35 O4 1.256(12) .
C35 Cd1 2.757(9) 1_455
N3 Cd1 2.293(8) 1_565
N7 Cd1 2.279(8) 2_654
N8 HN1A 0.84(2) .
N8 HN1B 0.84(2) .
O1W HW1A 0.85(2) .
O1W HW1B 0.85(2) .
O3 Cd1 2.529(7) 1_455
O4 Cd1 2.340(6) 1_455
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 -2.0(17) . .
N1 C1 C2 C3 -179.4(9) . .
C1 C2 C3 C4 0.3(16) . .
C2 C3 C4 C5 -0.9(17) . .
C2 C3 C4 N5 -179.6(10) . .
C3 C4 C5 C6 3(2) . .
N5 C4 C5 C6 -178.2(11) . .
C2 C1 C6 C5 4.2(18) . .
N1 C1 C6 C5 -178.3(11) . .
C4 C5 C6 C1 -5(2) . .
C8' C7' C7 N5 -102.3(18) . .
C8 C7' C7 N5 -96.4(16) . .
N5 C7' C7 C8 96.4(16) . .
C8' C7' C7 C8 -6(2) . .
N5 C7' C7 C8' 102.3(18) . .
C8 C7' C7 C8' 6(2) . .
C7' C7 C8 C8' 10(3) . .
N5 C7 C8 C8' 75(3) . .
C7' C7 C8 N4 -64(4) . .
N5 C7 C8 N4 1(3) . .
C8' C7 C8 N4 -73(3) . .
N5 C7 C8 C7' 65(2) . .
C8' C7 C8 C7' -10(3) . .
C7 C7' C8 C8' -168(4) . .
N5 C7' C8 C8' 118(3) . .
C7 C7' C8 N4 124(3) . .
N5 C7' C8 N4 50(2) . .
C8' C7' C8 N4 -68(3) . .
N5 C7' C8 C7 -74(3) . .
C8' C7' C8 C7 168(4) . .
C7 C8 C8' N4 -114.4(15) . .
C7' C8 C8' N4 -108(2) . .
N4 C8 C8' C7' 108(2) . .
C7 C8 C8' C7' -6(2) . .
N4 C8 C8' C7 114.4(15) . .
C7' C8 C8' C7 6(2) . .
C7 C7' C8' C8 10(4) . .
N5 C7' C8' C8 -64(3) . .
C7 C7' C8' N4 76(3) . .
N5 C7' C8' N4 3(3) . .
C8 C7' C8' N4 67(2) . .
N5 C7' C8' C7 -74(3) . .
C8 C7' C8' C7 -10(4) . .
C7' C7 C8' C8 -169(4) . .
N5 C7 C8' C8 -106(3) . .
C7' C7 C8' N4 -111(3) . .
N5 C7 C8' N4 -48.9(19) . .
C8 C7 C8' N4 57(2) . .
N5 C7 C8' C7' 63(2) . .
C8 C7 C8' C7' 169(4) . .
C15 C10 C11 C12 -0.4(17) . .
N1 C10 C11 C12 -179.0(10) . .
C10 C11 C12 C13 0.6(17) . .
C11 C12 C13 C14 0.6(17) . .
C11 C12 C13 N2 177.4(10) . .
C12 C13 C14 C15 -2.0(16) . .
N2 C13 C14 C15 -178.7(9) . .
C11 C10 C15 C14 -0.8(15) . .
N1 C10 C15 C14 177.7(9) . .
C13 C14 C15 C10 2.0(16) . .
N2 C16 C17 N3 -2.0(17) . .
C24 C19 C20 C21 -1.5(18) . .
N1 C19 C20 C21 -178.4(11) . .
C19 C20 C21 C22 3(2) . .
C20 C21 C22 C23 -3.5(19) . .
C20 C21 C22 N6 177.1(11) . .
C21 C22 C23 C24 3.4(19) . .
N6 C22 C23 C24 -177.2(11) . .
N1 C19 C24 C23 178.3(11) . .
C20 C19 C24 C23 1.4(18) . .
C22 C23 C24 C19 -2.3(19) . .
N6 C25 C26 N7 -4(2) . .
C33 C28 C29 C30 -0.3(14) . .
C34 C28 C29 C30 -179.9(9) . .
C28 C29 C30 C31 0.8(15) . .
C28 C29 C30 N8 -178.2(10) . .
C29 C30 C31 C32 0.3(15) . .
N8 C30 C31 C32 179.3(10) . .
C30 C31 C32 C33 -1.8(14) . .
C30 C31 C32 C35 178.2(9) . .
C31 C32 C33 C28 2.4(14) . .
C35 C32 C33 C28 -177.7(9) . .
C29 C28 C33 C32 -1.3(14) . .
C34 C28 C33 C32 178.3(9) . .
C33 C28 C34 O2 -172.2(9) . .
C29 C28 C34 O2 7.4(14) . .
C33 C28 C34 O1 3.8(15) . .
C29 C28 C34 O1 -176.7(10) . .
C33 C32 C35 O3 -18.2(15) . .
C31 C32 C35 O3 161.7(10) . .
C33 C32 C35 O4 168.0(10) . .
C31 C32 C35 O4 -12.0(14) . .
C33 C32 C35 Cd1 -148(5) . 1_455
C31 C32 C35 Cd1 32(5) . 1_455
C24 C19 N1 C10 -128.4(12) . .
C20 C19 N1 C10 48.4(15) . .
C24 C19 N1 C1 31.9(15) . .
C20 C19 N1 C1 -151.4(11) . .
C15 C10 N1 C19 24.4(15) . .
C11 C10 N1 C19 -157.1(10) . .
C15 C10 N1 C1 -135.5(11) . .
C11 C10 N1 C1 43.0(14) . .
C6 C1 N1 C19 -124.8(12) . .
C2 C1 N1 C19 52.6(13) . .
C6 C1 N1 C10 35.8(14) . .
C2 C1 N1 C10 -146.8(10) . .
C17 C16 N2 C18 2.3(15) . .
C17 C16 N2 C13 179.6(11) . .
N3 C18 N2 C16 -1.8(13) . .
N3 C18 N2 C13 -179.3(9) . .
C14 C13 N2 C16 135.8(13) . .
C12 C13 N2 C16 -41.0(17) . .
C14 C13 N2 C18 -47.4(16) . .
C12 C13 N2 C18 135.8(11) . .
N2 C18 N3 C17 0.7(13) . .
N2 C18 N3 Cd1 176.9(7) . 1_565
C16 C17 N3 C18 0.8(14) . .
C16 C17 N3 Cd1 -175.4(9) . 1_565
N5 C9 N4 C8 18(2) . .
N5 C9 N4 C8' -21.0(19) . .
N5 C9 N4 Cd1 -178.6(9) . .
C8' C8 N4 C9 -92(3) . .
C7 C8 N4 C9 -12(3) . .
C7' C8 N4 C9 -41(2) . .
C7 C8 N4 C8' 81(3) . .
C7' C8 N4 C8' 51(2) . .
C8' C8 N4 Cd1 102(3) . .
C7 C8 N4 Cd1 -177.8(17) . .
C7' C8 N4 Cd1 152.9(12) . .
C8 C8' N4 C9 98(3) . .
C7' C8' N4 C9 11(3) . .
C7 C8' N4 C9 45(2) . .
C7' C8' N4 C8 -87(3) . .
C7 C8' N4 C8 -53(2) . .
C8 C8' N4 Cd1 -100(3) . .
C7' C8' N4 Cd1 172.2(16) . .
C7 C8' N4 Cd1 -153.8(13) . .
O2 Cd1 N4 C9 -128.8(13) . .
N7 Cd1 N4 C9 7.4(13) 2_644 .
N3 Cd1 N4 C9 163(4) 1_545 .
O4 Cd1 N4 C9 145.8(13) 1_655 .
O3 Cd1 N4 C9 92.9(13) 1_655 .
C35 Cd1 N4 C9 118.7(13) 1_655 .
O2 Cd1 N4 C8 32.6(18) . .
N7 Cd1 N4 C8 168.7(18) 2_644 .
N3 Cd1 N4 C8 -35(5) 1_545 .
O4 Cd1 N4 C8 -52.9(18) 1_655 .
O3 Cd1 N4 C8 -105.8(18) 1_655 .
C35 Cd1 N4 C8 -79.9(18) 1_655 .
O2 Cd1 N4 C8' 76.3(17) . .
N7 Cd1 N4 C8' -147.6(17) 2_644 .
N3 Cd1 N4 C8' 8(5) 1_545 .
O4 Cd1 N4 C8' -9.2(16) 1_655 .
O3 Cd1 N4 C8' -62.1(16) 1_655 .
C35 Cd1 N4 C8' -36.3(17) 1_655 .
N4 C9 N5 C7' 24(2) . .
N4 C9 N5 C4 -174.6(12) . .
N4 C9 N5 C7 -18.2(18) . .
C7 C7' N5 C9 -98(2) . .
C8' C7' N5 C9 -15(3) . .
C8 C7' N5 C9 -41.8(19) . .
C7 C7' N5 C4 99(3) . .
C8' C7' N5 C4 -178.1(16) . .
C8 C7' N5 C4 154.9(15) . .
C8' C7' N5 C7 83(3) . .
C8 C7' N5 C7 56(2) . .
C5 C4 N5 C9 141.1(14) . .
C3 C4 N5 C9 -40.2(19) . .
C5 C4 N5 C7' -59(2) . .
C3 C4 N5 C7' 119.3(19) . .
C5 C4 N5 C7 -14(2) . .
C3 C4 N5 C7 164.9(15) . .
C7' C7 N5 C9 97(2) . .
C8 C7 N5 C9 9(2) . .
C8' C7 N5 C9 39.9(18) . .
C8 C7 N5 C7' -88(3) . .
C8' C7 N5 C7' -57(2) . .
C7' C7 N5 C4 -103(3) . .
C8 C7 N5 C4 168.6(17) . .
C8' C7 N5 C4 -160.6(15) . .
N7 C27 N6 C25 -3.2(16) . .
N7 C27 N6 C22 -178.8(11) . .
C26 C25 N6 C27 4.2(17) . .
C26 C25 N6 C22 -179.7(14) . .
C21 C22 N6 C27 52.0(19) . .
C23 C22 N6 C27 -127.4(14) . .
C21 C22 N6 C25 -122.9(15) . .
C23 C22 N6 C25 57.8(18) . .
N6 C27 N7 C26 0.8(16) . .
N6 C27 N7 Cd1 178.2(8) . 2_654
C25 C26 N7 C27 2.0(19) . .
C25 C26 N7 Cd1 -175.8(11) . 2_654
O1 C34 O2 Cd1 9.2(12) . .
C28 C34 O2 Cd1 -174.9(7) . .
N7 Cd1 O2 C34 8.2(9) 2_644 .
N3 Cd1 O2 C34 -89.7(7) 1_545 .
O4 Cd1 O2 C34 -179.5(7) 1_655 .
N4 Cd1 O2 C34 94.2(7) . .
O3 Cd1 O2 C34 172.8(6) 1_655 .
C35 Cd1 O2 C34 177.2(6) 1_655 .
O4 C35 O3 Cd1 0.7(12) . 1_455
C32 C35 O3 Cd1 -172.6(9) . 1_455
O3 C35 O4 Cd1 -0.7(12) . 1_455
C32 C35 O4 Cd1 172.7(7) . 1_455
