#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215314.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_7215314
loop_
_publ_author_name
'Wu, Hua'
'Liu, Hai-Yan'
'Liu, Bo'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
'Liu, Yun-Yu'
'Bai, Hong-Ye'
_publ_section_title
;
 Two unprecedented 3D metal--organic polyrotaxane frameworks based on a
 new flexible tri(imidazole) ligand
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3402
_journal_paper_doi               10.1039/c0ce00908c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C70 H50 Cd3 Cl2 N14 O8, 4(H2 O)'
_chemical_formula_sum            'C70 H58 Cd3 Cl2 N14 O12'
_chemical_formula_weight         1695.40
_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                109.992(3)
_cell_angle_beta                 94.333(3)
_cell_angle_gamma                90.490(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1750(3)
_cell_length_b                   13.2890(4)
_cell_length_c                   15.7120(7)
_cell_measurement_reflns_used    7230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      4.3
_cell_volume                     1989.44(13)
_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 0.992
_diffrn_measured_fraction_theta_max 0.991
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17654
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0431
_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)+(0.0519P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                4435
_reflns_number_total             7230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00908c.txt
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1989.44(12)
_cod_original_sg_symbol_Hall     '-p 1 '
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7215314
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 0.5000 -0.5000 0.0000 0.03594(16) Uani 1 2 d S
Cd2 Cd -0.20219(4) 0.58437(3) -0.16781(2) 0.03836(14) Uani 1 1 d .
C1 C 0.2253(5) 0.0224(4) -0.3443(3) 0.0421(13) Uani 1 1 d .
C2 C 0.2624(6) 0.0838(5) -0.2558(4) 0.0613(18) Uani 1 1 d .
H2 H 0.3370 0.0665 -0.2263 0.074 Uiso 1 1 calc R
C3 C 0.1912(6) 0.1710(5) -0.2095(4) 0.0607(17) Uani 1 1 d .
H3 H 0.2170 0.2110 -0.1492 0.073 Uiso 1 1 calc R
C4 C 0.0826(5) 0.1980(4) -0.2528(4) 0.0441(13) Uani 1 1 d .
C5 C 0.0460(6) 0.1397(4) -0.3422(4) 0.0577(17) Uani 1 1 d .
H5 H -0.0266 0.1591 -0.3720 0.069 Uiso 1 1 calc R
C6 C 0.1169(6) 0.0518(4) -0.3879(4) 0.0636(18) Uani 1 1 d .
H6 H 0.0915 0.0124 -0.4484 0.076 Uiso 1 1 calc R
C7 C -0.0233(6) 0.3099(4) -0.1156(4) 0.0531(15) Uani 1 1 d .
H7 H -0.0012 0.2721 -0.0768 0.064 Uiso 1 1 calc R
C8 C -0.0918(5) 0.4006(4) -0.0965(4) 0.0488(14) Uani 1 1 d .
H8 H -0.1241 0.4366 -0.0407 0.059 Uiso 1 1 calc R
C9 C -0.0460(5) 0.3617(4) -0.2334(4) 0.0422(13) Uani 1 1 d .
H9 H -0.0399 0.3642 -0.2915 0.051 Uiso 1 1 calc R
C10 C 0.3137(5) -0.1091(4) -0.4792(3) 0.0411(13) Uani 1 1 d .
C11 C 0.3364(6) -0.0396(4) -0.5248(4) 0.0519(15) Uani 1 1 d .
H11 H 0.3361 0.0339 -0.4943 0.062 Uiso 1 1 calc R
C12 C 0.3597(5) -0.0783(4) -0.6160(4) 0.0492(14) Uani 1 1 d .
H12 H 0.3746 -0.0301 -0.6458 0.059 Uiso 1 1 calc R
C13 C 0.3612(5) -0.1855(4) -0.6629(3) 0.0399(12) Uani 1 1 d .
C14 C 0.3369(7) -0.2547(4) -0.6181(4) 0.0613(17) Uani 1 1 d .
H14 H 0.3363 -0.3281 -0.6495 0.074 Uiso 1 1 calc R
C15 C 0.3135(7) -0.2189(4) -0.5286(4) 0.0609(17) Uani 1 1 d .
H15 H 0.2972 -0.2680 -0.5001 0.073 Uiso 1 1 calc R
C16 C 0.3677(6) -0.1761(4) -0.8192(4) 0.0604(17) Uani 1 1 d .
H16 H 0.3380 -0.1072 -0.8081 0.072 Uiso 1 1 calc R
C17 C 0.4007(7) -0.2447(5) -0.8994(4) 0.0693(19) Uani 1 1 d .
H17 H 0.3981 -0.2305 -0.9535 0.083 Uiso 1 1 calc R
C18 C 0.4286(5) -0.3241(4) -0.8032(4) 0.0437(13) Uani 1 1 d .
H18 H 0.4486 -0.3754 -0.7766 0.052 Uiso 1 1 calc R
C19 C 0.2975(6) -0.1466(4) -0.3376(3) 0.0460(14) Uani 1 1 d .
C20 C 0.4185(6) -0.1809(4) -0.3117(4) 0.0554(15) Uani 1 1 d .
H23 H 0.4968 -0.1554 -0.3251 0.066 Uiso 1 1 calc R
C21 C 0.4206(6) -0.2527(4) -0.2664(4) 0.0530(15) Uani 1 1 d .
H22 H 0.5010 -0.2763 -0.2498 0.064 Uiso 1 1 calc R
C22 C 0.3054(5) -0.2902(4) -0.2450(4) 0.0422(13) Uani 1 1 d .
C23 C 0.1866(6) -0.2559(5) -0.2689(5) 0.0689(19) Uani 1 1 d .
H20 H 0.1089 -0.2804 -0.2538 0.083 Uiso 1 1 calc R
C24 C 0.1828(6) -0.1841(5) -0.3161(5) 0.0722(19) Uani 1 1 d .
H19 H 0.1021 -0.1613 -0.3331 0.087 Uiso 1 1 calc R
C25 C 0.2168(6) -0.4479(6) -0.2105(5) 0.076(2) Uani 1 1 d .
H24 H 0.1405 -0.4641 -0.2499 0.092 Uiso 1 1 calc R
C26 C 0.2585(6) -0.4996(5) -0.1548(4) 0.068(2) Uani 1 1 d .
H25 H 0.2141 -0.5575 -0.1478 0.081 Uiso 1 1 calc R
C27 C 0.4041(5) -0.3758(4) -0.1378(3) 0.0438(13) Uani 1 1 d .
H26 H 0.4799 -0.3317 -0.1187 0.053 Uiso 1 1 calc R
C28 C -0.1283(7) 0.9871(5) -0.0364(5) 0.087(2) Uani 1 1 d .
H30 H -0.2153 0.9797 -0.0611 0.105 Uiso 1 1 calc R
C29 C -0.0540(7) 0.8988(4) -0.0520(4) 0.0604(17) Uani 1 1 d .
C30 C 0.0755(7) 0.9113(5) -0.0162(6) 0.088(3) Uani 1 1 d .
H29 H 0.1278 0.8519 -0.0271 0.105 Uiso 1 1 calc R
C31 C -0.1096(8) 0.7886(5) -0.1082(4) 0.0646(18) Uani 1 1 d .
C32 C -0.5511(6) 0.4890(5) -0.4244(4) 0.0561(15) Uani 1 1 d .
H34 H -0.5856 0.4808 -0.3739 0.067 Uiso 1 1 calc R
C33 C -0.4193(6) 0.5153(4) -0.4214(3) 0.0452(14) Uani 1 1 d .
C34 C -0.3684(6) 0.5252(5) -0.4976(4) 0.0585(16) Uani 1 1 d .
H33 H -0.2790 0.5416 -0.4961 0.070 Uiso 1 1 calc R
C35 C -0.3309(6) 0.5331(4) -0.3358(4) 0.0436(14) Uani 1 1 d .
N1 N 0.2949(5) -0.0721(3) -0.3859(3) 0.0502(12) Uani 1 1 d .
N2 N 0.0067(4) 0.2849(3) -0.2038(3) 0.0402(10) Uani 1 1 d .
N3 N -0.1064(4) 0.4317(3) -0.1701(3) 0.0401(10) Uani 1 1 d .
N4 N 0.3859(4) -0.2265(3) -0.7573(3) 0.0399(10) Uani 1 1 d .
N5 N 0.4392(4) -0.3394(3) -0.8885(3) 0.0450(11) Uani 1 1 d .
N6 N 0.3083(4) -0.3657(3) -0.1990(3) 0.0453(11) Uani 1 1 d .
N7 N 0.3780(4) -0.4543(3) -0.1087(3) 0.0448(11) Uani 1 1 d .
O1 O -0.0400(4) 0.7105(3) -0.1108(3) 0.0675(12) Uani 1 1 d .
O2 O -0.2253(5) 0.7795(3) -0.1459(3) 0.0787(14) Uani 1 1 d .
O1W O 0.7451(8) -0.1069(7) -0.2719(7) 0.197(4) Uani 1 1 d .
O3 O -0.3846(4) 0.5343(3) -0.2660(3) 0.0491(9) Uani 1 1 d .
O2W O -0.0008(9) 0.4341(11) -0.4320(8) 0.264(6) Uani 1 1 d D
O4 O -0.2099(4) 0.5486(4) -0.3339(3) 0.0699(12) Uani 1 1 d D
Cl1 Cl -0.30011(12) 0.62146(10) -0.01675(8) 0.0442(3) Uani 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'
Cl Cl 0.1484 0.1585 '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
N7 Cd1 N7 180 2_645 .
N7 Cd1 N5 89.29(15) 2_645 2_644
N7 Cd1 N5 90.71(15) . 2_644
N7 Cd1 N5 90.71(15) 2_645 1_556
N7 Cd1 N5 89.29(15) . 1_556
N5 Cd1 N5 180 2_644 1_556
N7 Cd1 Cl1 91.36(12) 2_645 1_645
N7 Cd1 Cl1 88.64(12) . 1_645
N5 Cd1 Cl1 95.80(11) 2_644 1_645
N5 Cd1 Cl1 84.20(11) 1_556 1_645
N7 Cd1 Cl1 88.64(12) 2_645 2
N7 Cd1 Cl1 91.36(12) . 2
N5 Cd1 Cl1 84.20(11) 2_644 2
N5 Cd1 Cl1 95.80(11) 1_556 2
Cl1 Cd1 Cl1 180 1_645 2
O1 Cd2 N3 104.11(16) . .
O1 Cd2 O3 144.24(16) . .
N3 Cd2 O3 105.97(13) . .
O1 Cd2 O4 103.33(16) . .
N3 Cd2 O4 96.58(15) . .
O3 Cd2 O4 54.48(14) . .
O1 Cd2 O2 55.23(15) . .
N3 Cd2 O2 159.29(15) . .
O3 Cd2 O2 93.16(14) . .
O4 Cd2 O2 88.03(15) . .
O1 Cd2 Cl1 94.26(12) . .
N3 Cd2 Cl1 96.07(12) . .
O3 Cd2 Cl1 101.29(11) . .
O4 Cd2 Cl1 155.07(11) . .
O2 Cd2 Cl1 87.67(12) . .
O1 Cd2 C31 27.62(19) . .
N3 Cd2 C31 131.6(2) . .
O3 Cd2 C31 120.3(2) . .
O4 Cd2 C31 98.92(18) . .
O2 Cd2 C31 27.85(18) . .
Cl1 Cd2 C31 88.48(14) . .
O1 Cd2 C35 125.06(18) . .
N3 Cd2 C35 103.85(14) . .
O3 Cd2 C35 27.33(15) . .
O4 Cd2 C35 27.20(15) . .
O2 Cd2 C35 89.45(14) . .
Cl1 Cd2 C35 128.20(15) . .
C31 Cd2 C35 110.64(19) . .
C2 C1 C6 118.4(5) . .
C2 C1 N1 118.9(4) . .
C6 C1 N1 122.6(4) . .
C1 C2 C3 121.3(5) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C4 C3 C2 119.7(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 119.9(5) . .
C3 C4 N2 119.4(5) . .
C5 C4 N2 120.6(4) . .
C4 C5 C6 120.1(5) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 120.5(5) . .
C1 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 N2 105.9(5) . .
C8 C7 H7 127.0 . .
N2 C7 H7 127.0 . .
C7 C8 N3 110.3(5) . .
C7 C8 H8 124.8 . .
N3 C8 H8 124.8 . .
N3 C9 N2 111.3(5) . .
N3 C9 H9 124.3 . .
N2 C9 H9 124.3 . .
C11 C10 C15 117.5(5) . .
C11 C10 N1 121.8(4) . .
C15 C10 N1 120.8(5) . .
C10 C11 C12 120.6(5) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 121.3(5) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C14 118.3(5) . .
C12 C13 N4 121.8(5) . .
C14 C13 N4 120.0(4) . .
C15 C14 C13 121.7(5) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C15 C10 120.8(5) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
C17 C16 N4 107.2(5) . .
C17 C16 H16 126.4 . .
N4 C16 H16 126.4 . .
C16 C17 N5 109.2(5) . .
C16 C17 H17 125.4 . .
N5 C17 H17 125.4 . .
N5 C18 N4 113.1(5) . .
N5 C18 H18 123.5 . .
N4 C18 H18 123.5 . .
C24 C19 C20 119.5(5) . .
C24 C19 N1 121.0(5) . .
C20 C19 N1 119.5(6) . .
C21 C20 C19 119.3(6) . .
C21 C20 H23 120.3 . .
C19 C20 H23 120.3 . .
C20 C21 C22 121.1(5) . .
C20 C21 H22 119.5 . .
C22 C21 H22 119.5 . .
C23 C22 C21 120.0(5) . .
C23 C22 N6 119.3(5) . .
C21 C22 N6 120.7(4) . .
C22 C23 C24 119.6(6) . .
C22 C23 H20 120.2 . .
C24 C23 H20 120.2 . .
C19 C24 C23 120.5(5) . .
C19 C24 H19 119.7 . .
C23 C24 H19 119.7 . .
C26 C25 N6 107.3(5) . .
C26 C25 H24 126.4 . .
N6 C25 H24 126.4 . .
C25 C26 N7 109.8(5) . .
C25 C26 H25 125.1 . .
N7 C26 H25 125.1 . .
N7 C27 N6 112.5(5) . .
N7 C27 H26 123.8 . .
N6 C27 H26 123.8 . .
C29 C28 C30 120.9(6) . 2_575
C29 C28 H30 119.6 . .
C30 C28 H30 119.6 2_575 .
C28 C29 C30 118.9(5) . .
C28 C29 C31 121.5(6) . .
C30 C29 C31 119.6(6) . .
C29 C30 C28 120.2(6) . 2_575
C29 C30 H29 119.9 . .
C28 C30 H29 119.9 2_575 .
O1 C31 O2 123.7(5) . .
O1 C31 C29 117.4(7) . .
O2 C31 C29 118.7(7) . .
O1 C31 Cd2 56.2(3) . .
O2 C31 Cd2 68.4(3) . .
C29 C31 Cd2 165.4(5) . .
C33 C32 C34 119.7(6) . 2_464
C33 C32 H34 120.1 . .
C34 C32 H34 120.1 2_464 .
C32 C33 C34 119.6(5) . .
C32 C33 C35 120.1(5) . .
C34 C33 C35 120.3(5) . .
C32 C34 C33 120.6(5) 2_464 .
C32 C34 H33 119.7 2_464 .
C33 C34 H33 119.7 . .
O4 C35 O3 121.5(5) . .
O4 C35 C33 121.0(6) . .
O3 C35 C33 117.5(5) . .
O4 C35 Cd2 65.9(3) . .
O3 C35 Cd2 55.7(2) . .
C33 C35 Cd2 171.0(4) . .
C10 N1 C1 122.1(4) . .
C10 N1 C19 119.4(4) . .
C1 N1 C19 114.2(4) . .
C9 N2 C7 106.4(4) . .
C9 N2 C4 127.1(5) . .
C7 N2 C4 126.5(4) . .
C9 N3 C8 106.0(4) . .
C9 N3 Cd2 130.7(4) . .
C8 N3 Cd2 123.0(3) . .
C18 N4 C16 105.8(4) . .
C18 N4 C13 126.9(4) . .
C16 N4 C13 127.3(4) . .
C18 N5 C17 104.8(4) . .
C18 N5 Cd1 126.4(3) . 1_554
C17 N5 Cd1 128.8(4) . 1_554
C27 N6 C25 105.3(4) . .
C27 N6 C22 127.5(5) . .
C25 N6 C22 127.1(4) . .
C27 N7 C26 105.1(4) . .
C27 N7 Cd1 126.8(3) . .
C26 N7 Cd1 128.1(3) . .
C31 O1 Cd2 96.2(4) . .
C31 O2 Cd2 83.8(4) . .
C35 O3 Cd2 97.0(3) . .
C35 O4 Cd2 86.9(3) . .
Cd2 Cl1 Cd1 121.13(4) . 1_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N7 2.286(4) 2_645
Cd1 N7 2.286(4) .
Cd1 N5 2.374(4) 2_644
Cd1 N5 2.374(4) 1_556
Cd1 Cl1 2.6695(13) 1_645
Cd1 Cl1 2.6695(13) 2
Cd2 O1 2.245(4) .
Cd2 N3 2.249(4) .
Cd2 O3 2.261(3) .
Cd2 O4 2.483(4) .
Cd2 O2 2.512(4) .
Cd2 Cl1 2.5367(14) .
Cd2 C31 2.686(6) .
Cd2 C35 2.716(5) .
C1 C2 1.372(7) .
C1 C6 1.385(7) .
C1 N1 1.424(6) .
C2 C3 1.383(7) .
C2 H2 0.9300 .
C3 C4 1.370(7) .
C3 H3 0.9300 .
C4 C5 1.372(7) .
C4 N2 1.421(6) .
C5 C6 1.385(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.352(7) .
C7 N2 1.369(7) .
C7 H7 0.9300 .
C8 N3 1.354(7) .
C8 H8 0.9300 .
C9 N3 1.304(6) .
C9 N2 1.358(6) .
C9 H9 0.9300 .
C10 C11 1.376(7) .
C10 C15 1.399(7) .
C10 N1 1.407(6) .
C11 C12 1.387(7) .
C11 H11 0.9300 .
C12 C13 1.363(7) .
C12 H12 0.9300 .
C13 C14 1.366(7) .
C13 N4 1.438(6) .
C14 C15 1.362(8) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.348(8) .
C16 N4 1.359(7) .
C16 H16 0.9300 .
C17 N5 1.383(7) .
C17 H17 0.9300 .
C18 N5 1.298(6) .
C18 N4 1.345(6) .
C18 H18 0.9300 .
C19 C24 1.375(8) .
C19 C20 1.396(7) .
C19 N1 1.438(7) .
C20 C21 1.371(7) .
C20 H23 0.9300 .
C21 C22 1.378(8) .
C21 H22 0.9300 .
C22 C23 1.366(7) .
C22 N6 1.422(6) .
C23 C24 1.394(8) .
C23 H20 0.9300 .
C24 H19 0.9300 .
C25 C26 1.335(8) .
C25 N6 1.384(7) .
C25 H24 0.9300 .
C26 N7 1.386(7) .
C26 H25 0.9300 .
C27 N7 1.308(6) .
C27 N6 1.356(6) .
C27 H26 0.9300 .
C28 C29 1.363(9) .
C28 C30 1.397(8) 2_575
C28 H30 0.9300 .
C29 C30 1.378(9) .
C29 C31 1.507(8) .
C30 C28 1.397(8) 2_575
C30 H29 0.9300 .
C31 O1 1.253(8) .
C31 O2 1.262(8) .
C32 C33 1.376(8) .
C32 C34 1.377(7) 2_464
C32 H34 0.9300 .
C33 C34 1.385(8) .
C33 C35 1.507(7) .
C34 C32 1.377(7) 2_464
C34 H33 0.9300 .
C35 O4 1.243(7) .
C35 O3 1.256(6) .
N5 Cd1 2.374(4) 1_554
Cl1 Cd1 2.6695(13) 1_465
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 2.4(10) . .
N1 C1 C2 C3 -174.2(6) . .
C1 C2 C3 C4 -1.1(11) . .
C2 C3 C4 C5 -0.9(10) . .
C2 C3 C4 N2 177.4(6) . .
C3 C4 C5 C6 1.5(10) . .
N2 C4 C5 C6 -176.7(6) . .
C2 C1 C6 C5 -1.7(10) . .
N1 C1 C6 C5 174.7(6) . .
C4 C5 C6 C1 -0.2(10) . .
N2 C7 C8 N3 0.8(6) . .
C15 C10 C11 C12 -0.8(8) . .
N1 C10 C11 C12 177.5(5) . .
C10 C11 C12 C13 -0.2(9) . .
C11 C12 C13 C14 1.0(8) . .
C11 C12 C13 N4 -179.6(5) . .
C12 C13 C14 C15 -0.9(9) . .
N4 C13 C14 C15 179.8(5) . .
C13 C14 C15 C10 -0.1(10) . .
C11 C10 C15 C14 0.9(9) . .
N1 C10 C15 C14 -177.4(6) . .
N4 C16 C17 N5 0.4(8) . .
C24 C19 C20 C21 1.0(9) . .
N1 C19 C20 C21 -179.5(5) . .
C19 C20 C21 C22 -0.8(9) . .
C20 C21 C22 C23 -0.1(9) . .
C20 C21 C22 N6 179.2(5) . .
C21 C22 C23 C24 0.9(10) . .
N6 C22 C23 C24 -178.4(6) . .
C20 C19 C24 C23 -0.1(10) . .
N1 C19 C24 C23 -179.7(6) . .
C22 C23 C24 C19 -0.8(11) . .
N6 C25 C26 N7 -1.7(8) . .
C30 C28 C29 C30 -1.0(13) 2_575 .
C30 C28 C29 C31 179.8(7) 2_575 .
C28 C29 C30 C28 1.0(13) . 2_575
C31 C29 C30 C28 -179.8(7) . 2_575
C28 C29 C31 O1 -172.1(7) . .
C30 C29 C31 O1 8.7(9) . .
C28 C29 C31 O2 4.2(10) . .
C30 C29 C31 O2 -175.0(7) . .
C28 C29 C31 Cd2 -112(2) . .
C30 C29 C31 Cd2 69(2) . .
N3 Cd2 C31 O1 5.4(5) . .
O3 Cd2 C31 O1 -155.6(3) . .
O4 Cd2 C31 O1 -101.7(4) . .
O2 Cd2 C31 O1 -169.9(6) . .
Cl1 Cd2 C31 O1 102.2(4) . .
C35 Cd2 C31 O1 -127.2(4) . .
O1 Cd2 C31 O2 169.9(6) . .
N3 Cd2 C31 O2 175.3(3) . .
O3 Cd2 C31 O2 14.3(5) . .
O4 Cd2 C31 O2 68.2(4) . .
Cl1 Cd2 C31 O2 -87.9(4) . .
C35 Cd2 C31 O2 42.7(4) . .
O1 Cd2 C31 C29 -68(2) . .
N3 Cd2 C31 C29 -63(2) . .
O3 Cd2 C31 C29 136(2) . .
O4 Cd2 C31 C29 -170(2) . .
O2 Cd2 C31 C29 122(2) . .
Cl1 Cd2 C31 C29 34(2) . .
C35 Cd2 C31 C29 165(2) . .
C34 C32 C33 C34 -1.3(10) 2_464 .
C34 C32 C33 C35 178.9(5) 2_464 .
C32 C33 C34 C32 1.3(10) . 2_464
C35 C33 C34 C32 -178.9(5) . 2_464
C32 C33 C35 O4 174.3(5) . .
C34 C33 C35 O4 -5.5(8) . .
C32 C33 C35 O3 -7.5(7) . .
C34 C33 C35 O3 172.6(5) . .
C32 C33 C35 Cd2 -47(3) . .
C34 C33 C35 Cd2 133(2) . .
O1 Cd2 C35 O4 41.5(4) . .
N3 Cd2 C35 O4 -77.2(3) . .
O3 Cd2 C35 O4 -175.3(5) . .
O2 Cd2 C35 O4 86.8(3) . .
Cl1 Cd2 C35 O4 173.4(3) . .
C31 Cd2 C35 O4 68.3(4) . .
O1 Cd2 C35 O3 -143.3(3) . .
N3 Cd2 C35 O3 98.1(3) . .
O4 Cd2 C35 O3 175.3(5) . .
O2 Cd2 C35 O3 -98.0(3) . .
Cl1 Cd2 C35 O3 -11.4(3) . .
C31 Cd2 C35 O3 -116.4(3) . .
O1 Cd2 C35 C33 -100(3) . .
N3 Cd2 C35 C33 141(3) . .
O3 Cd2 C35 C33 43(2) . .
O4 Cd2 C35 C33 -142(3) . .
O2 Cd2 C35 C33 -55(3) . .
Cl1 Cd2 C35 C33 32(3) . .
C31 Cd2 C35 C33 -73(3) . .
C11 C10 N1 C1 36.8(8) . .
C15 C10 N1 C1 -144.9(5) . .
C11 C10 N1 C19 -167.8(5) . .
C15 C10 N1 C19 10.5(8) . .
C2 C1 N1 C10 -147.5(6) . .
C6 C1 N1 C10 36.1(8) . .
C2 C1 N1 C19 55.9(7) . .
C6 C1 N1 C19 -120.5(6) . .
C24 C19 N1 C10 -102.7(7) . .
C20 C19 N1 C10 77.8(7) . .
C24 C19 N1 C1 54.6(7) . .
C20 C19 N1 C1 -125.0(5) . .
N3 C9 N2 C7 -0.2(6) . .
N3 C9 N2 C4 -177.9(4) . .
C8 C7 N2 C9 -0.4(6) . .
C8 C7 N2 C4 177.4(5) . .
C3 C4 N2 C9 138.4(6) . .
C5 C4 N2 C9 -43.3(8) . .
C3 C4 N2 C7 -38.9(8) . .
C5 C4 N2 C7 139.4(6) . .
N2 C9 N3 C8 0.7(6) . .
N2 C9 N3 Cd2 175.1(3) . .
C7 C8 N3 C9 -0.9(6) . .
C7 C8 N3 Cd2 -175.8(4) . .
O1 Cd2 N3 C9 -90.7(4) . .
O3 Cd2 N3 C9 69.7(5) . .
O4 Cd2 N3 C9 14.8(4) . .
O2 Cd2 N3 C9 -87.2(6) . .
Cl1 Cd2 N3 C9 173.3(4) . .
C31 Cd2 N3 C9 -93.3(5) . .
C35 Cd2 N3 C9 41.5(5) . .
O1 Cd2 N3 C8 82.8(4) . .
O3 Cd2 N3 C8 -116.7(4) . .
O4 Cd2 N3 C8 -171.6(4) . .
O2 Cd2 N3 C8 86.4(6) . .
Cl1 Cd2 N3 C8 -13.1(4) . .
C31 Cd2 N3 C8 80.2(5) . .
C35 Cd2 N3 C8 -144.9(4) . .
N5 C18 N4 C16 0.1(6) . .
N5 C18 N4 C13 178.5(4) . .
C17 C16 N4 C18 -0.3(7) . .
C17 C16 N4 C13 -178.7(5) . .
C12 C13 N4 C18 158.4(5) . .
C14 C13 N4 C18 -22.3(8) . .
C12 C13 N4 C16 -23.5(8) . .
C14 C13 N4 C16 155.8(6) . .
N4 C18 N5 C17 0.1(6) . .
N4 C18 N5 Cd1 -176.8(3) . 1_554
C16 C17 N5 C18 -0.3(7) . .
C16 C17 N5 Cd1 176.5(4) . 1_554
N7 C27 N6 C25 -2.0(7) . .
N7 C27 N6 C22 -179.2(5) . .
C26 C25 N6 C27 2.2(8) . .
C26 C25 N6 C22 179.4(6) . .
C23 C22 N6 C27 -149.5(6) . .
C21 C22 N6 C27 31.3(8) . .
C23 C22 N6 C25 33.9(9) . .
C21 C22 N6 C25 -145.3(6) . .
N6 C27 N7 C26 1.0(7) . .
N6 C27 N7 Cd1 -176.4(3) . .
C25 C26 N7 C27 0.5(8) . .
C25 C26 N7 Cd1 177.8(5) . .
N7 Cd1 N7 C27 156(87) 2_645 .
N5 Cd1 N7 C27 -111.0(5) 2_644 .
N5 Cd1 N7 C27 69.0(5) 1_556 .
Cl1 Cd1 N7 C27 -15.2(5) 1_645 .
Cl1 Cd1 N7 C27 164.8(5) 2 .
N7 Cd1 N7 C26 -21(87) 2_645 .
N5 Cd1 N7 C26 72.2(5) 2_644 .
N5 Cd1 N7 C26 -107.8(5) 1_556 .
Cl1 Cd1 N7 C26 168.0(5) 1_645 .
Cl1 Cd1 N7 C26 -12.0(5) 2 .
O2 C31 O1 Cd2 -11.3(7) . .
C29 C31 O1 Cd2 164.8(5) . .
N3 Cd2 O1 C31 -175.8(4) . .
O3 Cd2 O1 C31 37.6(5) . .
O4 Cd2 O1 C31 83.7(4) . .
O2 Cd2 O1 C31 5.7(4) . .
Cl1 Cd2 O1 C31 -78.5(4) . .
C35 Cd2 O1 C31 65.6(4) . .
O1 C31 O2 Cd2 10.1(6) . .
C29 C31 O2 Cd2 -165.9(5) . .
O1 Cd2 O2 C31 -5.7(4) . .
N3 Cd2 O2 C31 -9.9(7) . .
O3 Cd2 O2 C31 -167.7(4) . .
O4 Cd2 O2 C31 -113.4(4) . .
Cl1 Cd2 O2 C31 91.2(4) . .
C35 Cd2 O2 C31 -140.6(4) . .
O4 C35 O3 Cd2 5.1(5) . .
C33 C35 O3 Cd2 -173.1(4) . .
O1 Cd2 O3 C35 56.9(4) . .
N3 Cd2 O3 C35 -89.3(3) . .
O4 Cd2 O3 C35 -2.6(3) . .
O2 Cd2 O3 C35 82.7(3) . .
Cl1 Cd2 O3 C35 170.9(3) . .
C31 Cd2 O3 C35 76.0(3) . .
O3 C35 O4 Cd2 -4.6(5) . .
C33 C35 O4 Cd2 173.5(4) . .
O1 Cd2 O4 C35 -146.2(3) . .
N3 Cd2 O4 C35 107.6(3) . .
O3 Cd2 O4 C35 2.7(3) . .
O2 Cd2 O4 C35 -92.6(3) . .
Cl1 Cd2 O4 C35 -12.5(5) . .
C31 Cd2 O4 C35 -118.4(3) . .
O1 Cd2 Cl1 Cd1 -174.93(13) . 1_465
N3 Cd2 Cl1 Cd1 -70.23(11) . 1_465
O3 Cd2 Cl1 Cd1 37.43(11) . 1_465
O4 Cd2 Cl1 Cd1 49.9(3) . 1_465
O2 Cd2 Cl1 Cd1 130.20(12) . 1_465
C31 Cd2 Cl1 Cd1 158.05(19) . 1_465
C35 Cd2 Cl1 Cd1 42.73(14) . 1_465
