#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:33:54 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181619 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/45/7224541.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_7224541
loop_
_publ_author_name
'Guo, Xianmin'
'Yan, Yongnian'
'Guo, Huadong'
'Qi, Yanjuan'
'Liu, Chunming'
_publ_section_title
;
 Seven entangled coordination polymers assembled from triphenylamine-based
 bisimidazole and dicarboxylates: interpenetration, self-penetration and
 mixed entanglement
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2546
_journal_paper_doi               10.1039/C6CE00102E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C96 H76 Cd3 N12 O14'
_chemical_formula_sum            'C96 H76 Cd3 N12 O14'
_chemical_formula_weight         1958.89
_chemical_melting_point          ?
_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
_audit_update_record
;
2016-01-13 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                97.526(3)
_cell_angle_beta                 100.724(3)
_cell_angle_gamma                97.005(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8926(16)
_cell_length_b                   13.378(2)
_cell_length_c                   19.747(3)
_cell_measurement_reflns_used    12225
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.61
_cell_volume                     2516.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18171
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.934
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         12225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0609
_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)+(0.1197P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                8246
_reflns_number_total             12225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00102e2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224535--7224541.cif.
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7224541
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9658(5) 0.1985(3) 0.1278(2) 0.0370(10) Uani 1 1 d . A .
C2 C 0.9783(5) 0.2885(3) 0.0909(2) 0.0337(10) Uani 1 1 d . . .
C3 C 1.0576(6) 0.2929(3) 0.0412(3) 0.0439(12) Uani 1 1 d . . .
H3 H 1.1063 0.2395 0.0311 0.053 Uiso 1 1 calc R . .
C4 C 1.0668(6) 0.3751(3) 0.0059(3) 0.0443(12) Uani 1 1 d . . .
H4 H 1.1223 0.3764 -0.0272 0.053 Uiso 1 1 calc R . .
C5 C 0.9945(5) 0.4560(3) 0.0190(2) 0.0332(10) Uani 1 1 d . . .
C6 C 0.9151(8) 0.4504(4) 0.0687(4) 0.067(2) Uani 1 1 d . . .
H6 H 0.8645 0.5029 0.0782 0.080 Uiso 1 1 calc R . .
C7 C 0.9078(8) 0.3689(4) 0.1051(3) 0.0656(19) Uani 1 1 d . . .
H7 H 0.8549 0.3684 0.1394 0.079 Uiso 1 1 calc R . .
C8 C 0.7778(5) -0.1443(3) 0.0726(3) 0.0365(11) Uani 1 1 d . A .
C9 C 0.6852(5) -0.2466(3) 0.0505(3) 0.0347(10) Uani 1 1 d . . .
C10 C 0.6753(6) -0.3124(3) 0.0991(3) 0.0429(12) Uani 1 1 d . . .
H10 H 0.7190 -0.2906 0.1455 0.051 Uiso 1 1 calc R . .
C11 C 0.6013(5) -0.4099(3) 0.0792(3) 0.0435(12) Uani 1 1 d . . .
H11 H 0.5943 -0.4515 0.1129 0.052 Uiso 1 1 calc R . .
C12 C 0.5380(4) -0.4469(3) 0.0109(2) 0.0341(10) Uani 1 1 d . . .
C13 C 0.5427(5) -0.3786(3) -0.0364(3) 0.0411(11) Uani 1 1 d . . .
H13 H 0.4955 -0.3995 -0.0824 0.049 Uiso 1 1 calc R . .
C14 C 0.6153(5) -0.2807(3) -0.0172(3) 0.0388(11) Uani 1 1 d . . .
H14 H 0.6168 -0.2375 -0.0504 0.047 Uiso 1 1 calc R . .
C15 C 1.1116(6) 0.0167(4) 0.2987(3) 0.0508(13) Uani 1 1 d . . .
C16 C 1.2253(7) 0.0092(6) 0.3587(3) 0.0672(18) Uani 1 1 d . A .
C17 C 1.220(2) 0.0596(19) 0.4252(11) 0.112(7) Uiso 0.480(13) 1 d P A 1
H17 H 1.1548 0.1025 0.4315 0.135 Uiso 0.480(13) 1 calc PR A 1
C18 C 1.323(2) 0.0409(18) 0.4840(12) 0.101(6) Uiso 0.480(13) 1 d P A 1
H18 H 1.3085 0.0533 0.5294 0.122 Uiso 0.480(13) 1 calc PR A 1
C17' C 1.2001(14) -0.0057(10) 0.4231(6) 0.057(3) Uiso 0.520(13) 1 d P A 2
H17' H 1.1097 -0.0088 0.4306 0.069 Uiso 0.520(13) 1 calc PR A 2
C18' C 1.3059(15) -0.0162(12) 0.4770(7) 0.067(4) Uiso 0.520(13) 1 d P A 2
H18' H 1.2848 -0.0369 0.5175 0.081 Uiso 0.520(13) 1 calc PR A 2
C19 C 1.4440(7) 0.0041(7) 0.4707(3) 0.077(2) Uani 1 1 d . . .
C20 C 1.4579(9) -0.0101(8) 0.4046(4) 0.100(3) Uani 1 1 d . A .
H20 H 1.5431 -0.0238 0.3953 0.120 Uiso 1 1 calc R . .
C21 C 1.3507(8) -0.0053(7) 0.3481(4) 0.089(3) Uani 1 1 d . . .
H21 H 1.3675 -0.0123 0.3030 0.107 Uiso 1 1 calc R A .
C22 C 0.7333(5) 0.1146(4) -0.0258(3) 0.0419(11) Uani 1 1 d . . .
H22 H 0.6986 0.0865 0.0093 0.050 Uiso 1 1 calc R . .
C23 C 0.8588(5) 0.1434(3) -0.1018(3) 0.0378(10) Uani 1 1 d . . .
H23 H 0.9253 0.1398 -0.1294 0.045 Uiso 1 1 calc R . .
C24 C 0.6834(5) 0.1894(4) -0.0581(3) 0.0455(12) Uani 1 1 d . . .
H24 H 0.6091 0.2220 -0.0496 0.055 Uiso 1 1 calc R . .
C25 C 0.7552(5) 0.2834(4) -0.1509(3) 0.0439(12) Uani 1 1 d . . .
C26 C 0.7778(7) 0.2651(4) -0.2169(3) 0.0562(15) Uani 1 1 d . . .
H26 H 0.7972 0.2015 -0.2340 0.067 Uiso 1 1 calc R . .
C27 C 0.7723(7) 0.3394(5) -0.2584(3) 0.0596(16) Uani 1 1 d . . .
H27 H 0.7846 0.3248 -0.3041 0.071 Uiso 1 1 calc R . .
C28 C 0.7487(6) 0.4354(4) -0.2336(3) 0.0518(13) Uani 1 1 d . . .
C29 C 0.7258(6) 0.4543(4) -0.1663(3) 0.0504(13) Uani 1 1 d . . .
H29 H 0.7084 0.5186 -0.1491 0.060 Uiso 1 1 calc R . .
C30 C 0.72817(3) 0.37875(2) -0.123915(16) 0.0443(12) Uani 1 1 d . . .
H30 H 0.7122 0.3916 -0.0789 0.053 Uiso 1 1 calc R . .
C31 C 0.67997(3) 0.59854(2) -0.260254(16) 0.0520(14) Uani 1 1 d R . .
C32 C 0.75187(3) 0.69667(2) -0.251086(16) 0.0576(15) Uani 1 1 d R . .
H32 H 0.8440 0.7074 -0.2560 0.069 Uiso 1 1 d R . .
C33 C 0.68378(3) 0.77877(2) -0.234340(16) 0.0578(15) Uani 1 1 d R . .
H33 H 0.7310 0.8450 -0.2272 0.069 Uiso 1 1 calc R . .
C34 C 0.54723(3) 0.76229(2) -0.228393(16) 0.0477(13) Uani 1 1 d R A .
C35 C 0.47680(3) 0.66547(2) -0.237564(16) 0.0584(15) Uani 1 1 d R . .
H35 H 0.3850 0.6545 -0.2321 0.070 Uiso 1 1 calc R . .
C36 C 0.54482(3) 0.58315(2) -0.255220(16) 0.0599(16) Uani 1 1 d R . .
H36 H 0.4966 0.5171 -0.2636 0.072 Uiso 1 1 calc R . .
C37 C 0.34317(3) 0.85279(2) -0.228769(16) 0.0638(17) Uani 1 1 d R A .
H37 H 0.2784 0.7999 -0.2563 0.077 Uiso 1 1 calc R . .
C38 C 0.54091(3) 0.93607(2) -0.162498(16) 0.063(4) Uiso 0.480(13) 1 d PR A 1
H38 H 0.6331 0.9515 -0.1387 0.076 Uiso 0.480(13) 1 calc PR A 1
C39 C 0.43741(3) 0.99347(2) -0.157898(16) 0.060(4) Uiso 0.480(13) 1 d PR A 1
H39 H 0.4471 1.0566 -0.1300 0.072 Uiso 0.480(13) 1 calc PR A 1
C38' C 0.53661(3) 0.94157(2) -0.183098(16) 0.071(4) Uiso 0.520(13) 1 d PR A 2
H38' H 0.6317 0.9647 -0.1697 0.085 Uiso 0.520(13) 1 calc PR A 2
C39' C 0.43341(3) 0.99847(2) -0.177398(16) 0.059(3) Uiso 0.520(13) 1 d PR A 2
H39' H 0.4466 1.0672 -0.1585 0.071 Uiso 0.520(13) 1 calc PR A 2
C40 C 0.85445(3) 0.52477(2) -0.316294(16) 0.146(2) Uani 1 1 d R . .
C41 C 0.80460(3) 0.55458(2) -0.382485(16) 0.146(2) Uani 1 1 d R . .
H41 H 0.7125 0.5631 -0.3976 0.175 Uiso 1 1 d R . .
C42 C 0.90736(3) 0.57000(2) -0.422822(16) 0.146(2) Uani 1 1 d R . .
H42 H 0.8839 0.5941 -0.4649 0.175 Uiso 1 1 calc R . .
C43 C 1.03016(3) 0.55211(2) -0.403472(16) 0.146(2) Uani 1 1 d R . .
H43 H 1.0882 0.5578 -0.4352 0.175 Uiso 1 1 calc R . .
C44 C 1.08992(3) 0.52401(2) -0.338135(16) 0.146(2) Uani 1 1 d R . .
H44 H 1.1829 0.5159 -0.3258 0.175 Uiso 1 1 calc R . .
C45 C 0.98999(3) 0.50936(2) -0.292559(16) 0.146(2) Uani 1 1 d R . .
H45 H 1.0169 0.4903 -0.2490 0.175 Uiso 1 1 calc R . .
N1 N 0.84479(3) 0.08648(2) -0.053442(16) 0.0365(9) Uani 1 1 d R . .
N2 N 0.76401(3) 0.20775(2) -0.106083(16) 0.0385(9) Uani 1 1 d R . .
N3 N 0.75038(3) 0.51424(2) -0.275042(16) 0.0672(15) Uani 1 1 d R . .
O1 O 1.00114(3) 0.11476(2) 0.103577(16) 0.0383(7) Uani 1 1 d R . .
O2 O 0.92048(3) 0.20716(2) 0.182554(16) 0.0606(11) Uani 1 1 d R . .
O3 O 0.82484(3) -0.11787(2) 0.136726(16) 0.0487(9) Uani 1 1 d R . .
O4 O 0.80259(3) -0.09491(2) 0.025915(16) 0.0450(8) Uani 1 1 d R . .
O5 O 1.12459(3) -0.00617(2) 0.239100(16) 0.0591(11) Uani 1 1 d R A .
O6 O 1.00902(3) 0.06028(2) 0.310105(16) 0.082(4) Uiso 0.480(13) 1 d PR A 1
O6' O 0.99462(3) 0.03608(2) 0.312706(16) 0.072(3) Uiso 0.520(13) 1 d PR A 2
Cd1 Cd 0.90769(3) 0.03665(2) 0.193909(16) 0.03334(12) Uani 1 1 d R . .
Cd2 Cd 1.00000(3) 0.00000(2) 0.000000(16) 0.02997(13) Uani 1 2 d SR . .
N4 N 0.47873(3) 0.84884(2) -0.210743(16) 0.0512(11) Uani 1 1 d R . .
N5 N 0.31220(3) 0.94143(2) -0.202615(16) 0.0617(14) Uani 1 1 d R . .
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 C1 O1 120.9(3) . .
O2 C1 C2 118.5(4) . .
O1 C1 C2 120.6(4) . .
O2 C1 Cd1 57.50(17) . .
O1 C1 Cd1 63.78(17) . .
C2 C1 Cd1 172.6(3) . .
C3 C2 C7 118.1(4) . .
C3 C2 C1 121.2(4) . .
C7 C2 C1 120.7(4) . .
C2 C3 C4 121.3(4) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C3 C4 C5 121.2(5) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 116.9(4) . .
C6 C5 C5 122.3(5) . 2_765
C4 C5 C5 120.8(5) . 2_765
C5 C6 C7 121.9(5) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C2 C7 C6 120.6(5) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
O4 C8 O3 125.8(3) . .
O4 C8 C9 117.7(4) . .
O3 C8 C9 116.5(4) . .
C14 C9 C10 117.6(4) . .
C14 C9 C8 122.8(4) . .
C10 C9 C8 119.5(4) . .
C11 C10 C9 120.9(5) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C12 C11 C10 121.9(5) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 116.5(4) . .
C11 C12 C12 121.9(5) . 2_645
C13 C12 C12 121.6(5) . 2_645
C14 C13 C12 122.1(4) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C9 C14 C13 120.7(4) . .
C9 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
O5 C15 O6 119.1(4) . .
O5 C15 O6' 121.3(4) . .
O6 C15 O6' 15.79(7) . .
O5 C15 C16 120.7(5) . .
O6 C15 C16 119.5(5) . .
O6' C15 C16 117.5(5) . .
O5 C15 Cd1 60.8(2) . .
O6 C15 Cd1 58.85(19) . .
O6' C15 Cd1 61.31(19) . .
C16 C15 Cd1 178.0(5) . .
C21 C16 C17' 115.6(8) . .
C21 C16 C17 116.1(11) . .
C17' C16 C17 36.2(9) . .
C21 C16 C15 120.4(6) . .
C17' C16 C15 122.5(8) . .
C17 C16 C15 117.9(11) . .
C16 C17 C18 116.6(19) . .
C16 C17 H17 121.7 . .
C18 C17 H17 121.7 . .
C19 C18 C17 118.8(18) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C16 C17' C18' 121.6(12) . .
C16 C17' H17' 119.2 . .
C18' C17' H17' 119.2 . .
C17' C18' C19 120.1(12) . .
C17' C18' H18' 120.0 . .
C19 C18' H18' 120.0 . .
C20 C19 C18' 112.3(8) . .
C20 C19 C18 116.8(11) . .
C18' C19 C18 31.2(9) . .
C20 C19 C19 122.8(9) . 2_856
C18' C19 C19 119.7(10) . 2_856
C18 C19 C19 119.9(12) . 2_856
C19 C20 C21 123.4(8) . .
C19 C20 H20 118.3 . .
C21 C20 H20 118.3 . .
C16 C21 C20 120.3(7) . .
C16 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C24 C22 N1 109.0(4) . .
C24 C22 H22 125.5 . .
N1 C22 H22 125.5 . .
N1 C23 N2 110.8(4) . .
N1 C23 H23 124.6 . .
N2 C23 H23 124.6 . .
C22 C24 N2 106.5(4) . .
C22 C24 H24 126.8 . .
N2 C24 H24 126.8 . .
C26 C25 C30 120.5(4) . .
C26 C25 N2 121.6(4) . .
C30 C25 N2 117.9(4) . .
C25 C26 C27 120.7(5) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C26 C27 C28 120.8(5) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C27 C28 C29 118.6(5) . .
C27 C28 N3 121.1(5) . .
C29 C28 N3 120.2(4) . .
C28 C29 C30 121.1(4) . .
C28 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C25 C30 C29 118.2(3) . .
C25 C30 H30 120.9 . .
C29 C30 H30 120.9 . .
C36 C31 C32 120.5 . .
C36 C31 N3 120.4 . .
C32 C31 N3 119.1 . .
C31 C32 C33 118.8 . .
C31 C32 H32 120.6 . .
C33 C32 H32 120.6 . .
C34 C33 C32 120.2 . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C35 C34 C33 120.7 . .
C35 C34 N4 120.1 . .
C33 C34 N4 119.2 . .
C34 C35 C36 119.0 . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
C31 C36 C35 120.7 . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
N5 C37 N4 111.5 . .
N5 C37 H37 124.3 . .
N4 C37 H37 124.3 . .
C39 C38 N4 105.3 . .
C39 C38 H38 127.4 . .
N4 C38 H38 127.4 . .
C38 C39 N5 109.1 . .
C38 C39 H39 125.5 . .
N5 C39 H39 125.5 . .
N4 C38' C39' 107.8 . .
N4 C38' H38' 126.1 . .
C39' C38' H38' 126.1 . .
N5 C39' C38' 109.5 . .
N5 C39' H39' 125.3 . .
C38' C39' H39' 125.3 . .
C45 C40 N3 122.1 . .
C45 C40 C41 124.5 . .
N3 C40 C41 113.4 . .
C42 C41 C40 114.3 . .
C42 C41 H41 122.8 . .
C40 C41 H41 122.8 . .
C43 C42 C41 122.1 . .
C43 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C42 C43 C44 127.3 . .
C42 C43 H43 116.3 . .
C44 C43 H43 116.3 . .
C43 C44 C45 113.4 . .
C43 C44 H44 123.3 . .
C45 C44 H44 123.3 . .
C40 C45 C44 118.1 . .
C40 C45 H45 120.9 . .
C44 C45 H45 120.9 . .
C23 N1 C22 106.2(3) . .
C23 N1 Cd2 128.1(2) . .
C22 N1 Cd2 123.1(2) . .
C23 N2 C24 107.5(3) . .
C23 N2 C25 125.1(3) . .
C24 N2 C25 127.3(3) . .
C28 N3 C31 119.7(2) . .
C28 N3 C40 119.1(2) . .
C31 N3 C40 118.5 . .
C1 O1 Cd2 145.0(2) . .
C1 O1 Cd1 88.4(2) . .
Cd2 O1 Cd1 115.1 . .
C1 O2 Cd1 95.52(19) . .
C8 O3 Cd1 128.16(19) . .
C8 O4 Cd2 136.7(2) . .
C15 O5 Cd1 92.3(3) . .
C15 O6 Cd1 92.8(2) . .
C15 O6' Cd1 89.9(2) . .
O3 Cd1 N5 88.6 . 2_665
O3 Cd1 O6 120.4 . .
N5 Cd1 O6 99.4 2_665 .
O3 Cd1 O2 142.5 . .
N5 Cd1 O2 81.0 2_665 .
O6 Cd1 O2 96.9 . .
O3 Cd1 O5 94.0 . .
N5 Cd1 O5 151.4 2_665 .
O6 Cd1 O5 55.1 . .
O2 Cd1 O5 112.2 . .
O3 Cd1 O6' 112.2 . .
N5 Cd1 O6' 97.3 2_665 .
O6 Cd1 O6' 8.6 . .
O2 Cd1 O6' 104.9 . .
O5 Cd1 O6' 55.5 . .
O3 Cd1 O1 100.4 . .
N5 Cd1 O1 116.5 2_665 .
O6 Cd1 O1 126.1 . .
O2 Cd1 O1 54.7 . .
O5 Cd1 O1 91.1 . .
O6' Cd1 O1 133.4 . .
O3 Cd1 C15 106.76(12) . .
N5 Cd1 C15 125.94(13) 2_665 .
O6 Cd1 C15 28.34(13) . .
O2 Cd1 C15 108.53(12) . .
O5 Cd1 C15 26.93(13) . .
O6' Cd1 C15 28.77(13) . .
O1 Cd1 C15 111.18(13) . .
O3 Cd1 C1 122.44(10) . .
N5 Cd1 C1 97.74(11) 2_665 .
O6 Cd1 C1 114.81(10) . .
O2 Cd1 C1 26.98(10) . .
O5 Cd1 C1 104.77(10) . .
O6' Cd1 C1 123.40(10) . .
O1 Cd1 C1 27.82(10) . .
C15 Cd1 C1 114.28(16) . .
N1 Cd2 N1 180.0 2_755 .
N1 Cd2 O4 95.8 2_755 .
N1 Cd2 O4 84.2 . .
N1 Cd2 O4 84.2 2_755 2_755
N1 Cd2 O4 95.8 . 2_755
O4 Cd2 O4 180.0 . 2_755
N1 Cd2 O1 86.0 2_755 2_755
N1 Cd2 O1 94.0 . 2_755
O4 Cd2 O1 94.3 . 2_755
O4 Cd2 O1 85.7 2_755 2_755
N1 Cd2 O1 94.0 2_755 .
N1 Cd2 O1 86.0 . .
O4 Cd2 O1 85.7 . .
O4 Cd2 O1 94.3 2_755 .
O1 Cd2 O1 180.0 2_755 .
C38' N4 C37 105.7 . .
C38' N4 C38 17.3 . .
C37 N4 C38 108.4 . .
C38' N4 C34 127.7 . .
C37 N4 C34 126.0 . .
C38 N4 C34 124.8 . .
C39' N5 C37 104.5 . .
C39' N5 C39 16.0 . .
C37 N5 C39 105.3 . .
C39' N5 Cd1 132.6 . 2_665
C37 N5 Cd1 122.3 . 2_665
C39 N5 Cd1 126.8 . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.243(5) .
C1 O1 1.274(4) .
C1 C2 1.490(6) .
C1 Cd1 2.728(4) .
C2 C3 1.368(7) .
C2 C7 1.379(7) .
C3 C4 1.379(6) .
C3 H3 0.9300 .
C4 C5 1.391(6) .
C4 H4 0.9300 .
C5 C6 1.371(7) .
C5 C5 1.479(8) 2_765
C6 C7 1.384(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O4 1.246(5) .
C8 O3 1.252(5) .
C8 C9 1.513(5) .
C9 C14 1.375(6) .
C9 C10 1.393(7) .
C10 C11 1.384(6) .
C10 H10 0.9300 .
C11 C12 1.374(7) .
C11 H11 0.9300 .
C12 C13 1.391(6) .
C12 C12 1.493(8) 2_645
C13 C14 1.384(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O5 1.212(6) .
C15 O6 1.270(6) .
C15 O6' 1.287(6) .
C15 C16 1.497(7) .
C15 Cd1 2.673(5) .
C16 C21 1.328(10) .
C16 C17' 1.375(13) .
C16 C17 1.41(2) .
C17 C18 1.46(3) .
C17 H17 0.9300 .
C18 C19 1.40(2) .
C18 H18 0.9300 .
C17' C18' 1.381(18) .
C17' H17' 0.9300 .
C18' C19 1.391(16) .
C18' H18' 0.9300 .
C19 C20 1.330(10) .
C19 C19 1.471(11) 2_856
C20 C21 1.403(9) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C24 1.349(7) .
C22 N1 1.388(5) .
C22 H22 0.9300 .
C23 N1 1.314(5) .
C23 N2 1.347(4) .
C23 H23 0.9300 .
C24 N2 1.374(5) .
C24 H24 0.9300 .
C25 C26 1.358(7) .
C25 C30 1.393(5) .
C25 N2 1.429(5) .
C26 C27 1.369(8) .
C26 H26 0.9300 .
C27 C28 1.376(7) .
C27 H27 0.9300 .
C28 C29 1.385(8) .
C28 N3 1.418(5) .
C29 C30 1.395(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.3519 .
C31 C32 1.3871 .
C31 N3 1.4225 .
C32 C33 1.3921 .
C32 H32 0.9300 .
C33 C34 1.3712 .
C33 H33 0.9300 .
C34 C35 1.3666 .
C34 N4 1.4473 .
C35 C36 1.3980 .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 N5 1.3244 .
C37 N4 1.3313 .
C37 H37 0.9300 .
C38 C39 1.3617 .
C38 N4 1.4012 .
C38 H38 0.9300 .
C39 N5 1.4213 .
C39 H39 0.9300 .
C38' N4 1.3030 .
C38' C39' 1.3580 .
C38' H38' 0.9300 .
C39' N5 1.3126 .
C39' H39' 0.9300 .
C40 C45 1.3852 .
C40 N3 1.4318 .
C40 C41 1.4336 .
C41 C42 1.4155 .
C41 H41 0.9300 .
C42 C43 1.2653 .
C42 H42 0.9300 .
C43 C44 1.4328 .
C43 H43 0.9300 .
C44 C45 1.4682 .
C44 H44 0.9300 .
C45 H45 0.9300 .
N1 Cd2 2.2271 .
O1 Cd2 2.3885 .
O1 Cd1 2.4484 .
O2 Cd1 2.3116 .
O3 Cd1 2.2025 .
O4 Cd2 2.3717 .
O5 Cd1 2.3345 .
O6 Cd1 2.2905 .
O6' Cd1 2.3448 .
Cd1 N5 2.2647 2_665
Cd2 N1 2.2271 2_755
Cd2 O4 2.3717 2_755
Cd2 O1 2.3885 2_755
N5 Cd1 2.2647 2_665
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
O2 C1 C2 C3 163.7(4) . .
O1 C1 C2 C3 -16.2(7) . .
Cd1 C1 C2 C3 -140(2) . .
O2 C1 C2 C7 -17.5(7) . .
O1 C1 C2 C7 162.6(5) . .
Cd1 C1 C2 C7 38(3) . .
C7 C2 C3 C4 -0.3(8) . .
C1 C2 C3 C4 178.5(5) . .
C2 C3 C4 C5 -0.7(9) . .
C3 C4 C5 C6 0.5(8) . .
C3 C4 C5 C5 179.7(6) . 2_765
C4 C5 C6 C7 0.8(10) . .
C5 C5 C6 C7 -178.5(7) 2_765 .
C3 C2 C7 C6 1.5(10) . .
C1 C2 C7 C6 -177.3(6) . .
C5 C6 C7 C2 -1.8(12) . .
O4 C8 C9 C14 -7.9(6) . .
O3 C8 C9 C14 173.3(4) . .
O4 C8 C9 C10 168.3(4) . .
O3 C8 C9 C10 -10.5(6) . .
C14 C9 C10 C11 2.1(8) . .
C8 C9 C10 C11 -174.3(5) . .
C9 C10 C11 C12 1.8(8) . .
C10 C11 C12 C13 -4.9(8) . .
C10 C11 C12 C12 178.0(5) . 2_645
C11 C12 C13 C14 4.3(7) . .
C12 C12 C13 C14 -178.5(5) 2_645 .
C10 C9 C14 C13 -2.6(7) . .
C8 C9 C14 C13 173.7(4) . .
C12 C13 C14 C9 -0.6(8) . .
O5 C15 C16 C21 11.9(11) . .
O6 C15 C16 C21 -158.6(7) . .
O6' C15 C16 C21 -176.4(7) . .
Cd1 C15 C16 C21 -123(13) . .
O5 C15 C16 C17' -153.6(8) . .
O6 C15 C16 C17' 35.9(11) . .
O6' C15 C16 C17' 18.1(11) . .
Cd1 C15 C16 C17' 71(14) . .
O5 C15 C16 C17 164.6(12) . .
O6 C15 C16 C17 -5.9(14) . .
O6' C15 C16 C17 -23.7(14) . .
Cd1 C15 C16 C17 30(14) . .
C21 C16 C17 C18 -33(2) . .
C17' C16 C17 C18 65(2) . .
C15 C16 C17 C18 173.0(15) . .
C16 C17 C18 C19 20(3) . .
C21 C16 C17' C18' 11.5(16) . .
C17 C16 C17' C18' -89(2) . .
C15 C16 C17' C18' 177.6(10) . .
C16 C17' C18' C19 10(2) . .
C17' C18' C19 C20 -26.8(17) . .
C17' C18' C19 C18 78(2) . .
C17' C18' C19 C19 178.0(12) . 2_856
C17 C18 C19 C20 1(2) . .
C17 C18 C19 C18' -88(3) . .
C17 C18 C19 C19 173.0(16) . 2_856
C18' C19 C20 C21 23.9(15) . .
C18 C19 C20 C21 -10.1(18) . .
C19 C19 C20 C21 178.2(11) 2_856 .
C17' C16 C21 C20 -15.0(14) . .
C17 C16 C21 C20 25.4(16) . .
C15 C16 C21 C20 178.6(8) . .
C19 C20 C21 C16 -3.3(16) . .
N1 C22 C24 N2 0.1(5) . .
C30 C25 C26 C27 -1.1(9) . .
N2 C25 C26 C27 -178.4(5) . .
C25 C26 C27 C28 2.4(10) . .
C26 C27 C28 C29 -2.3(10) . .
C26 C27 C28 N3 176.5(5) . .
C27 C28 C29 C30 0.9(9) . .
N3 C28 C29 C30 -177.9(4) . .
C26 C25 C30 C29 -0.3(6) . .
N2 C25 C30 C29 177.1(4) . .
C28 C29 C30 C25 0.4(7) . .
C36 C31 C32 C33 2.1 . .
N3 C31 C32 C33 -177.9 . .
C31 C32 C33 C34 -1.2 . .
C32 C33 C34 C35 1.1 . .
C32 C33 C34 N4 179.8 . .
C33 C34 C35 C36 -1.9 . .
N4 C34 C35 C36 179.4 . .
C32 C31 C36 C35 -2.9 . .
N3 C31 C36 C35 177.1 . .
C34 C35 C36 C31 2.8 . .
N4 C38 C39 N5 0.5 . .
N4 C38' C39' N5 -1.1 . .
C45 C40 C41 C42 -1.4 . .
N3 C40 C41 C42 177.2 . .
C40 C41 C42 C43 4.5 . .
C41 C42 C43 C44 -6.2 . .
C42 C43 C44 C45 4.1 . .
N3 C40 C45 C44 -178.8 . .
C41 C40 C45 C44 -0.3 . .
C43 C44 C45 C40 -0.7 . .
N2 C23 N1 C22 1.0(4) . .
N2 C23 N1 Cd2 -160.74(15) . .
C24 C22 N1 C23 -0.6(5) . .
C24 C22 N1 Cd2 162.2(3) . .
N1 C23 N2 C24 -0.9(4) . .
N1 C23 N2 C25 176.7(3) . .
C22 C24 N2 C23 0.5(5) . .
C22 C24 N2 C25 -177.1(4) . .
C26 C25 N2 C23 38.9(6) . .
C30 C25 N2 C23 -138.5(4) . .
C26 C25 N2 C24 -143.9(5) . .
C30 C25 N2 C24 38.8(6) . .
C27 C28 N3 C31 157.8(5) . .
C29 C28 N3 C31 -23.4(6) . .
C27 C28 N3 C40 -41.0(7) . .
C29 C28 N3 C40 137.8(4) . .
C36 C31 N3 C28 -52.7(3) . .
C32 C31 N3 C28 127.3(3) . .
C36 C31 N3 C40 146.0 . .
C32 C31 N3 C40 -34.0 . .
C45 C40 N3 C28 -38.1(3) . .
C41 C40 N3 C28 143.2(3) . .
C45 C40 N3 C31 123.3 . .
C41 C40 N3 C31 -55.4 . .
O2 C1 O1 Cd2 141.3(2) . .
C2 C1 O1 Cd2 -38.8(6) . .
Cd1 C1 O1 Cd2 134.3(3) . .
O2 C1 O1 Cd1 6.9(4) . .
C2 C1 O1 Cd1 -173.2(4) . .
O1 C1 O2 Cd1 -7.4(4) . .
C2 C1 O2 Cd1 172.7(4) . .
O4 C8 O3 Cd1 21.2(5) . .
C9 C8 O3 Cd1 -160.1(2) . .
O3 C8 O4 Cd2 42.6(5) . .
C9 C8 O4 Cd2 -136.0(3) . .
O6 C15 O5 Cd1 -7.9(5) . .
O6' C15 O5 Cd1 10.3(5) . .
C16 C15 O5 Cd1 -178.4(5) . .
O5 C15 O6 Cd1 8.0(5) . .
O6' C15 O6 Cd1 -94.3 . .
C16 C15 O6 Cd1 178.7(5) . .
O5 C15 O6' Cd1 -10.2(5) . .
O6 C15 O6' Cd1 76.6 . .
C16 C15 O6' Cd1 178.2(5) . .
C8 O3 Cd1 N5 86.7(3) . 2_665
C8 O3 Cd1 O6 -173.3(3) . .
C8 O3 Cd1 O2 13.4(3) . .
C8 O3 Cd1 O5 -121.9(3) . .
C8 O3 Cd1 O6' -176.1(3) . .
C8 O3 Cd1 O1 -30.0(3) . .
C8 O3 Cd1 C15 -146.1(3) . .
C8 O3 Cd1 C1 -11.6(3) . .
C15 O6 Cd1 O3 67.4(3) . .
C15 O6 Cd1 N5 161.3(3) . 2_665
C15 O6 Cd1 O2 -116.7(3) . .
C15 O6 Cd1 O5 -4.4(3) . .
C15 O6 Cd1 O6' 84.9(3) . .
C15 O6 Cd1 O1 -65.9(3) . .
C15 O6 Cd1 C1 -95.6(3) . .
C1 O2 Cd1 O3 -52.0(2) . .
C1 O2 Cd1 N5 -127.7(2) . 2_665
C1 O2 Cd1 O6 133.9(2) . .
C1 O2 Cd1 O5 78.8(2) . .
C1 O2 Cd1 O6' 137.1(2) . .
C1 O2 Cd1 O1 4.0(2) . .
C1 O2 Cd1 C15 107.3(3) . .
C15 O5 Cd1 O3 -120.1(3) . .
C15 O5 Cd1 N5 -25.8(3) . 2_665
C15 O5 Cd1 O6 4.6(3) . .
C15 O5 Cd1 O2 87.4(3) . .
C15 O5 Cd1 O6' -5.8(3) . .
C15 O5 Cd1 O1 139.4(3) . .
C15 O5 Cd1 C1 114.8(3) . .
C15 O6' Cd1 O3 84.5(3) . .
C15 O6' Cd1 N5 176.0(3) . 2_665
C15 O6' Cd1 O6 -79.2(3) . .
C15 O6' Cd1 O2 -101.5(3) . .
C15 O6' Cd1 O5 5.5(3) . .
C15 O6' Cd1 O1 -46.3(3) . .
C15 O6' Cd1 C1 -79.8(3) . .
C1 O1 Cd1 O3 145.2(2) . .
Cd2 O1 Cd1 O3 -7.9 . .
C1 O1 Cd1 N5 51.5(2) . 2_665
Cd2 O1 Cd1 N5 -101.5 . 2_665
C1 O1 Cd1 O6 -74.5(2) . .
Cd2 O1 Cd1 O6 132.5 . .
C1 O1 Cd1 O2 -3.9(2) . .
Cd2 O1 Cd1 O2 -157.0 . .
C1 O1 Cd1 O5 -120.6(2) . .
Cd2 O1 Cd1 O5 86.3 . .
C1 O1 Cd1 O6' -80.2(2) . .
Cd2 O1 Cd1 O6' 126.7 . .
C1 O1 Cd1 C15 -102.2(2) . .
Cd2 O1 Cd1 C15 104.78(13) . .
Cd2 O1 Cd1 C1 -153.1(2) . .
O5 C15 Cd1 O3 64.3(3) . .
O6 C15 Cd1 O3 -123.7(2) . .
O6' C15 Cd1 O3 -105.7(2) . .
C16 C15 Cd1 O3 -160(14) . .
O5 C15 Cd1 N5 165.05(16) . 2_665
O6 C15 Cd1 N5 -23.0(3) . 2_665
O6' C15 Cd1 N5 -4.9(3) . 2_665
C16 C15 Cd1 N5 -59(14) . 2_665
O5 C15 Cd1 O6 -172.0(5) . .
O6' C15 Cd1 O6 18.02(8) . .
C16 C15 Cd1 O6 -36(14) . .
O5 C15 Cd1 O2 -102.7(2) . .
O6 C15 Cd1 O2 69.3(3) . .
O6' C15 Cd1 O2 87.3(2) . .
C16 C15 Cd1 O2 33(14) . .
O6 C15 Cd1 O5 172.0(5) . .
O6' C15 Cd1 O5 -170.0(5) . .
C16 C15 Cd1 O5 136(14) . .
O5 C15 Cd1 O6' 170.0(5) . .
O6 C15 Cd1 O6' -18.02(8) . .
C16 C15 Cd1 O6' -54(14) . .
O5 C15 Cd1 O1 -44.3(3) . .
O6 C15 Cd1 O1 127.7(2) . .
O6' C15 Cd1 O1 145.72(19) . .
C16 C15 Cd1 O1 92(14) . .
O5 C15 Cd1 C1 -74.3(3) . .
O6 C15 Cd1 C1 97.7(3) . .
O6' C15 Cd1 C1 115.7(2) . .
C16 C15 Cd1 C1 62(14) . .
O2 C1 Cd1 O3 145.33(14) . .
O1 C1 Cd1 O3 -41.7(2) . .
C2 C1 Cd1 O3 86(3) . .
O2 C1 Cd1 N5 52.1(2) . 2_665
O1 C1 Cd1 N5 -134.99(18) . 2_665
C2 C1 Cd1 N5 -8(3) . 2_665
O2 C1 Cd1 O6 -52.0(2) . .
O1 C1 Cd1 O6 120.91(16) . .
C2 C1 Cd1 O6 -112(3) . .
O1 C1 Cd1 O2 172.9(4) . .
C2 C1 Cd1 O2 -60(2) . .
O2 C1 Cd1 O5 -110.07(19) . .
O1 C1 Cd1 O5 62.9(2) . .
C2 C1 Cd1 O5 -170(3) . .
O2 C1 Cd1 O6' -52.0(2) . .
O1 C1 Cd1 O6' 120.99(16) . .
C2 C1 Cd1 O6' -112(3) . .
O2 C1 Cd1 O1 -172.9(4) . .
C2 C1 Cd1 O1 127(3) . .
O2 C1 Cd1 C15 -83.3(3) . .
O1 C1 Cd1 C15 89.7(2) . .
C2 C1 Cd1 C15 -143(3) . .
C23 N1 Cd2 N1 -33(24) . 2_755
C22 N1 Cd2 N1 168(51) . 2_755
C23 N1 Cd2 O4 -159.7(3) . .
C22 N1 Cd2 O4 41.4(2) . .
C23 N1 Cd2 O4 20.3(3) . 2_755
C22 N1 Cd2 O4 -138.6(2) . 2_755
C23 N1 Cd2 O1 -65.8(3) . 2_755
C22 N1 Cd2 O1 135.3(2) . 2_755
C23 N1 Cd2 O1 114.2(3) . .
C22 N1 Cd2 O1 -44.7(2) . .
C8 O4 Cd2 N1 27.9(3) . 2_755
C8 O4 Cd2 N1 -152.1(3) . .
C8 O4 Cd2 O4 146(67) . 2_755
C8 O4 Cd2 O1 114.3(3) . 2_755
C8 O4 Cd2 O1 -65.7(3) . .
C1 O1 Cd2 N1 165.9(4) . 2_755
Cd1 O1 Cd2 N1 -66.2 . 2_755
C1 O1 Cd2 N1 -14.1(4) . .
Cd1 O1 Cd2 N1 113.8 . .
C1 O1 Cd2 O4 -98.5(4) . .
Cd1 O1 Cd2 O4 29.3 . .
C1 O1 Cd2 O4 81.5(4) . 2_755
Cd1 O1 Cd2 O4 -150.7 . 2_755
C1 O1 Cd2 O1 39(100) . 2_755
Cd1 O1 Cd2 O1 167(100) . 2_755
C39' C38' N4 C37 6.9 . .
C39' C38' N4 C38 -94.7 . .
C39' C38' N4 C34 178.3 . .
N5 C37 N4 C38' -10.6 . .
N5 C37 N4 C38 7.3 . .
N5 C37 N4 C34 177.8 . .
C39 C38 N4 C38' 79.1 . .
C39 C38 N4 C37 -4.5 . .
C39 C38 N4 C34 -175.2 . .
C35 C34 N4 C38' 160.7 . .
C33 C34 N4 C38' -18.0 . .
C35 C34 N4 C37 -29.5 . .
C33 C34 N4 C37 151.8 . .
C35 C34 N4 C38 139.5 . .
C33 C34 N4 C38 -39.2 . .
C38' C39' N5 C37 -5.1 . .
C38' C39' N5 C39 89.9 . .
C38' C39' N5 Cd1 165.3 . 2_665
N4 C37 N5 C39' 9.8 . .
N4 C37 N5 C39 -6.8 . .
N4 C37 N5 Cd1 -161.9 . 2_665
C38 C39 N5 C39' -85.5 . .
C38 C39 N5 C37 3.7 . .
C38 C39 N5 Cd1 157.4 . 2_665
