#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306469.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_4306469
loop_
_publ_author_name
'Ya-Qian Lan'
'Shun-Li Li'
'Jun-Sheng Qin'
'Dong-Ying Du'
'Xin-Long Wang'
'Zhong-Min Su'
'Qiang Fu'
_publ_section_title
;
Self-Assembly of 2D→2D Interpenetrating Coordination Polymers Showing
Polyrotaxane- and Polycatenane-like Motifs: Influence of Various Ligands on
Topological Structural Diversity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10600
_journal_page_last               10610
_journal_paper_doi               10.1021/ic801275w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C58 H48 Cd2 N8 O10'
_chemical_formula_weight         1241.84
_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                100.7460(10)
_cell_angle_beta                 97.9240(10)
_cell_angle_gamma                100.6960(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7860(6)
_cell_length_b                   14.7460(9)
_cell_length_c                   19.8720(12)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.59
_cell_volume                     2723.8(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13923
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+1.2901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                6413
_reflns_number_total             9522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801275w_si_001_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4306469
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
Cd1 Cd 0.27023(4) 0.28306(2) 0.399979(19) 0.05816(13) Uani 1 1 d . . .
Cd2 Cd -0.23830(4) 0.78003(3) 0.094646(19) 0.06050(13) Uani 1 1 d . . .
C12 C 0.6725(5) -0.0888(3) 0.9296(2) 0.0575(12) Uani 1 1 d . . .
O10 O 1.6630(4) 0.7038(3) 0.1955(2) 0.0887(12) Uani 1 1 d . . .
N1 N 0.1779(4) 0.4119(3) 0.4221(2) 0.0663(11) Uani 1 1 d . . .
O4 O 0.7375(4) -0.0843(3) 1.0498(2) 0.0849(11) Uani 1 1 d . . .
O2 O 0.3066(5) 0.1438(3) 0.4339(2) 0.1035(14) Uani 1 1 d . . .
N8 N 0.0833(4) 0.2016(3) 0.3144(2) 0.0652(11) Uani 1 1 d . . .
O6 O 0.4833(4) 0.3964(3) 0.4146(2) 0.0780(10) Uani 1 1 d . . .
N7 N -0.0243(4) 0.1452(3) 0.2064(2) 0.0650(11) Uani 1 1 d . . .
N2 N 0.1780(5) 0.5606(3) 0.4641(2) 0.0714(12) Uani 1 1 d . . .
O9 O 1.5432(4) 0.7623(3) 0.1183(2) 0.0856(11) Uani 1 1 d . . .
N4 N -0.0596(4) 0.8561(3) 0.1799(2) 0.0651(11) Uani 1 1 d . . .
C2 C 0.3472(5) 0.1245(4) 0.5500(3) 0.0591(12) Uani 1 1 d . . .
O5 O 0.7502(5) -0.2097(3) 0.9762(2) 0.0989(13) Uani 1 1 d . . .
O7 O 0.4098(4) 0.3009(3) 0.3137(2) 0.0987(14) Uani 1 1 d . . .
N3 N 0.0424(5) 0.9194(3) 0.2882(2) 0.0760(13) Uani 1 1 d . . .
C52 C -0.1355(5) 0.1952(4) 0.1036(3) 0.0655(13) Uani 1 1 d . . .
O1 O 0.3085(5) 0.2626(3) 0.5138(2) 0.1094(15) Uani 1 1 d . . .
C27 C 1.4149(5) 0.6825(4) 0.1910(3) 0.0657(13) Uani 1 1 d . . .
N5 N -0.2357(5) 0.6277(3) 0.0519(2) 0.0743(12) Uani 1 1 d . . .
C35 C 0.1824(6) 0.7288(3) 0.4658(3) 0.0648(13) Uani 1 1 d . . .
C14 C 0.6361(6) -0.0013(4) 0.9419(3) 0.0701(14) Uani 1 1 d . . .
H14 H 0.6530 0.0350 0.9870 0.084 Uiso 1 1 calc R . .
C17 C 0.6061(5) 0.4282(4) 0.3247(3) 0.0672(14) Uani 1 1 d . . .
C13 C 0.7262(5) -0.1287(4) 0.9897(3) 0.0643(13) Uani 1 1 d . . .
C15 C 0.5748(6) 0.0322(4) 0.8871(3) 0.0778(16) Uani 1 1 d . . .
H15 H 0.5505 0.0908 0.8957 0.093 Uiso 1 1 calc R . .
C1 C 0.3186(5) 0.1807(4) 0.4958(3) 0.0657(14) Uani 1 1 d . . .
C49 C -0.2906(5) 0.3195(4) 0.0565(3) 0.0746(15) Uani 1 1 d . . .
C11 C 0.6467(5) -0.1401(4) 0.8623(3) 0.0676(14) Uani 1 1 d . . .
H11 H 0.6709 -0.1987 0.8537 0.081 Uiso 1 1 calc R . .
C16 C 0.4932(5) 0.3716(4) 0.3527(3) 0.0634(13) Uani 1 1 d . . .
C40 C 0.2566(6) 0.7587(4) 0.4172(3) 0.0748(15) Uani 1 1 d . . .
H40 H 0.3337 0.7335 0.4072 0.090 Uiso 1 1 calc R . .
C24 C 1.1668(6) 0.6104(5) 0.2317(3) 0.092(2) Uani 1 1 d . . .
C34 C 0.2275(7) 0.6580(4) 0.5050(3) 0.0854(17) Uani 1 1 d . . .
H34A H 0.3298 0.6721 0.5170 0.102 Uiso 1 1 calc R . .
H34B H 0.1900 0.6635 0.5480 0.102 Uiso 1 1 calc R . .
C44 C -0.0684(5) 0.8613(3) 0.2454(3) 0.0649(14) Uani 1 1 d . . .
H44 H -0.1442 0.8278 0.2605 0.078 Uiso 1 1 calc R . .
C9 C 0.5496(6) -0.0205(5) 0.8204(3) 0.0777(16) Uani 1 1 d . . .
C57 C -0.0447(6) 0.1444(4) 0.3132(3) 0.0790(16) Uani 1 1 d . . .
H57 H -0.0806 0.1318 0.3523 0.095 Uiso 1 1 calc R . .
C56 C -0.1103(6) 0.1094(4) 0.2472(3) 0.0832(17) Uani 1 1 d . . .
H56 H -0.1983 0.0683 0.2322 0.100 Uiso 1 1 calc R . .
C55 C -0.0537(6) 0.1288(4) 0.1299(3) 0.0746(15) Uani 1 1 d . . .
H55A H -0.1066 0.0644 0.1111 0.089 Uiso 1 1 calc R . .
H55B H 0.0351 0.1355 0.1129 0.089 Uiso 1 1 calc R . .
C38 C 0.1033(6) 0.8640(3) 0.3978(3) 0.0656(14) Uani 1 1 d . . .
C28 C 1.2933(6) 0.7115(4) 0.1706(3) 0.0818(17) Uani 1 1 d . . .
H28 H 1.2945 0.7551 0.1423 0.098 Uiso 1 1 calc R . .
C58 C 0.0898(5) 0.1999(3) 0.2490(3) 0.0676(14) Uani 1 1 d . . .
H58 H 0.1658 0.2332 0.2339 0.081 Uiso 1 1 calc R . .
C33 C 0.2506(5) 0.4928(4) 0.4624(3) 0.0694(14) Uani 1 1 d . . .
H33 H 0.3419 0.5014 0.4867 0.083 Uiso 1 1 calc R . .
C43 C 0.0675(6) 0.9153(4) 0.1807(4) 0.0874(19) Uani 1 1 d . . .
H43 H 0.1044 0.9267 0.1416 0.105 Uiso 1 1 calc R . .
C29 C 1.1677(5) 0.6761(4) 0.1921(3) 0.0831(17) Uani 1 1 d . . .
H29 H 1.0860 0.6972 0.1795 0.100 Uiso 1 1 calc R . .
C10 C 0.5864(6) -0.1081(4) 0.8070(3) 0.0761(15) Uani 1 1 d . . .
H10 H 0.5706 -0.1441 0.7619 0.091 Uiso 1 1 calc R . .
C26 C 1.4106(6) 0.6168(4) 0.2317(3) 0.0854(18) Uani 1 1 d . . .
H26 H 1.4926 0.5973 0.2463 0.102 Uiso 1 1 calc R . .
N6 N -0.3132(5) 0.4732(4) 0.0253(3) 0.0905(15) Uani 1 1 d . . .
C7 C 0.3695(6) 0.1647(4) 0.6189(3) 0.0798(16) Uani 1 1 d . . .
H7 H 0.3640 0.2274 0.6331 0.096 Uiso 1 1 calc R . .
C22 C 0.6573(5) 0.5230(4) 0.3538(3) 0.0735(15) Uani 1 1 d . . .
H22 H 0.6217 0.5518 0.3913 0.088 Uiso 1 1 calc R . .
C5 C 0.4132(5) 0.0205(5) 0.6484(3) 0.0757(16) Uani 1 1 d . . .
C3 C 0.3555(6) 0.0322(4) 0.5313(3) 0.0811(17) Uani 1 1 d . . .
H3 H 0.3399 0.0032 0.4843 0.097 Uiso 1 1 calc R . .
O3 O 0.4856(5) 0.0152(4) 0.7654(3) 0.1315(18) Uani 1 1 d . . .
C6 C 0.4007(7) 0.1125(5) 0.6683(3) 0.0944(19) Uani 1 1 d . . .
H6 H 0.4132 0.1402 0.7154 0.113 Uiso 1 1 calc R . .
C4 C 0.3866(7) -0.0194(4) 0.5806(3) 0.0919(19) Uani 1 1 d . . .
H4 H 0.3891 -0.0827 0.5663 0.110 Uiso 1 1 calc R . .
C31 C 0.0504(5) 0.4303(4) 0.3971(3) 0.0777(16) Uani 1 1 d . . .
H31 H -0.0240 0.3864 0.3671 0.093 Uiso 1 1 calc R . .
O8 O 1.0440(6) 0.5645(4) 0.2547(3) 0.148(2) Uani 1 1 d . . .
C21 C 0.7624(6) 0.5763(5) 0.3274(4) 0.093(2) Uani 1 1 d . . .
H21 H 0.7953 0.6403 0.3474 0.112 Uiso 1 1 calc R . .
C30 C 1.5512(6) 0.7195(4) 0.1677(3) 0.0707(14) Uani 1 1 d . . .
C39 C 0.2170(6) 0.8262(4) 0.3830(3) 0.0801(16) Uani 1 1 d . . .
H39 H 0.2675 0.8459 0.3500 0.096 Uiso 1 1 calc R . .
C54 C -0.3493(6) 0.2493(4) 0.0829(4) 0.099(2) Uani 1 1 d . . .
H54 H -0.4446 0.2413 0.0859 0.119 Uiso 1 1 calc R . .
C41 C 0.0637(7) 0.9424(4) 0.3642(3) 0.0921(19) Uani 1 1 d . . .
H41A H -0.0224 0.9564 0.3784 0.111 Uiso 1 1 calc R . .
H41B H 0.1378 0.9991 0.3815 0.111 Uiso 1 1 calc R . .
C32 C 0.0492(6) 0.5212(4) 0.4224(3) 0.094(2) Uani 1 1 d . . .
H32 H -0.0246 0.5514 0.4135 0.112 Uiso 1 1 calc R . .
C8 C 0.4541(6) -0.0295(5) 0.6999(3) 0.099(2) Uani 1 1 d . . .
H8A H 0.3778 -0.0838 0.6959 0.119 Uiso 1 1 calc R . .
H8B H 0.5355 -0.0537 0.6884 0.119 Uiso 1 1 calc R . .
C37 C 0.0302(6) 0.8325(4) 0.4440(3) 0.0852(17) Uani 1 1 d . . .
H37 H -0.0487 0.8561 0.4531 0.102 Uiso 1 1 calc R . .
C42 C 0.1291(6) 0.9538(4) 0.2467(4) 0.099(2) Uani 1 1 d . . .
H42 H 0.2157 0.9965 0.2616 0.119 Uiso 1 1 calc R . .
C53 C -0.2742(6) 0.1874(4) 0.1060(4) 0.099(2) Uani 1 1 d . . .
H53 H -0.3205 0.1387 0.1239 0.119 Uiso 1 1 calc R . .
C25 C 1.2867(7) 0.5795(5) 0.2512(4) 0.108(2) Uani 1 1 d . . .
H25 H 1.2843 0.5335 0.2775 0.129 Uiso 1 1 calc R . .
C48 C -0.3851(7) 0.3797(4) 0.0301(4) 0.121(3) Uani 1 1 d . . .
H48A H -0.4370 0.3465 -0.0158 0.146 Uiso 1 1 calc R . .
H48B H -0.4535 0.3869 0.0606 0.146 Uiso 1 1 calc R . .
C36 C 0.0688(6) 0.7662(4) 0.4782(3) 0.0848(17) Uani 1 1 d . . .
H36 H 0.0164 0.7463 0.5104 0.102 Uiso 1 1 calc R . .
C20 C 0.8168(6) 0.5372(6) 0.2737(4) 0.095(2) Uani 1 1 d . . .
C47 C -0.2980(6) 0.5537(4) 0.0722(3) 0.0777(16) Uani 1 1 d . . .
H47 H -0.3286 0.5569 0.1147 0.093 Uiso 1 1 calc R . .
C23 C 0.9298(6) 0.5937(7) 0.2448(4) 0.131(3) Uani 1 1 d . . .
H23A H 0.8988 0.5878 0.1954 0.157 Uiso 1 1 calc R . .
H23B H 0.9464 0.6600 0.2675 0.157 Uiso 1 1 calc R . .
C45 C -0.2171(8) 0.5907(5) -0.0137(4) 0.111(2) Uani 1 1 d . . .
H45 H -0.1775 0.6260 -0.0432 0.133 Uiso 1 1 calc R . .
C46 C -0.2640(9) 0.4962(5) -0.0297(4) 0.125(3) Uani 1 1 d . . .
H46 H -0.2624 0.4551 -0.0711 0.150 Uiso 1 1 calc R . .
C18 C 0.6589(6) 0.3861(5) 0.2697(3) 0.105(2) Uani 1 1 d . . .
H18 H 0.6246 0.3224 0.2490 0.126 Uiso 1 1 calc R . .
C19 C 0.7681(7) 0.4424(6) 0.2449(3) 0.119(3) Uani 1 1 d . . .
H19 H 0.8071 0.4142 0.2084 0.142 Uiso 1 1 calc R . .
C51 C -0.0771(7) 0.2687(6) 0.0804(5) 0.162(4) Uani 1 1 d . . .
H51 H 0.0193 0.2790 0.0798 0.194 Uiso 1 1 calc R . .
C50 C -0.1521(7) 0.3312(7) 0.0570(6) 0.190(5) Uani 1 1 d . . .
H50 H -0.1052 0.3819 0.0413 0.228 Uiso 1 1 calc 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
_geom_angle_publ_flag
N1 Cd1 N8 93.69(14) . . ?
N1 Cd1 O1 96.77(15) . . ?
N8 Cd1 O1 125.85(16) . . ?
N1 Cd1 O2 146.49(17) . . ?
N8 Cd1 O2 92.11(14) . . ?
O1 Cd1 O2 54.17(14) . . ?
N1 Cd1 O7 108.02(15) . . ?
N8 Cd1 O7 89.13(15) . . ?
O1 Cd1 O7 135.81(17) . . ?
O2 Cd1 O7 105.04(17) . . ?
N1 Cd1 O6 83.17(14) . . ?
N8 Cd1 O6 139.67(14) . . ?
O1 Cd1 O6 94.37(16) . . ?
O2 Cd1 O6 112.39(15) . . ?
O7 Cd1 O6 54.64(13) . . ?
N1 Cd1 C1 122.22(18) . . ?
N8 Cd1 C1 110.55(16) . . ?
O1 Cd1 C1 26.98(15) . . ?
O2 Cd1 C1 27.19(15) . . ?
O7 Cd1 C1 123.29(17) . . ?
O6 Cd1 C1 104.81(14) . . ?
N1 Cd1 C16 94.54(15) . . ?
N8 Cd1 C16 114.36(16) . . ?
O1 Cd1 C16 117.49(17) . . ?
O2 Cd1 C16 112.88(16) . . ?
O7 Cd1 C16 27.51(14) . . ?
O6 Cd1 C16 27.23(13) . . ?
C1 Cd1 C16 118.50(15) . . ?
N4 Cd2 O9 118.14(16) . 1_355 ?
N4 Cd2 N5 114.85(15) . . ?
O9 Cd2 N5 99.74(15) 1_355 . ?
N4 Cd2 O4 94.92(13) . 1_464 ?
O9 Cd2 O4 91.29(14) 1_355 1_464 ?
N5 Cd2 O4 137.32(15) . 1_464 ?
N4 Cd2 O5 124.68(16) . 1_464 ?
O9 Cd2 O5 108.31(15) 1_355 1_464 ?
N5 Cd2 O5 83.13(15) . 1_464 ?
O4 Cd2 O5 54.35(13) 1_464 1_464 ?
N4 Cd2 C13 113.56(15) . 1_464 ?
O9 Cd2 C13 98.43(15) 1_355 1_464 ?
N5 Cd2 C13 110.24(17) . 1_464 ?
O4 Cd2 C13 27.08(14) 1_464 1_464 ?
O5 Cd2 C13 27.49(14) 1_464 1_464 ?
C11 C12 C14 118.2(5) . . ?
C11 C12 C13 121.6(5) . . ?
C14 C12 C13 120.0(5) . . ?
C33 N1 C31 104.9(4) . . ?
C33 N1 Cd1 122.7(3) . . ?
C31 N1 Cd1 132.3(4) . . ?
C13 O4 Cd2 91.5(3) . 1_646 ?
C1 O2 Cd1 91.9(3) . . ?
C58 N8 C57 104.7(4) . . ?
C58 N8 Cd1 120.5(3) . . ?
C57 N8 Cd1 134.7(4) . . ?
C16 O6 Cd1 91.9(3) . . ?
C58 N7 C56 106.5(4) . . ?
C58 N7 C55 126.9(5) . . ?
C56 N7 C55 126.5(4) . . ?
C33 N2 C32 106.9(4) . . ?
C33 N2 C34 125.6(5) . . ?
C32 N2 C34 127.5(5) . . ?
C30 O9 Cd2 102.3(3) . 1_755 ?
C44 N4 C43 104.8(5) . . ?
C44 N4 Cd2 122.2(3) . . ?
C43 N4 Cd2 132.5(4) . . ?
C7 C2 C3 117.9(5) . . ?
C7 C2 C1 121.2(5) . . ?
C3 C2 C1 120.9(5) . . ?
C13 O5 Cd2 91.1(3) . 1_646 ?
C16 O7 Cd1 91.9(3) . . ?
C44 N3 C42 105.8(5) . . ?
C44 N3 C41 126.5(5) . . ?
C42 N3 C41 127.7(5) . . ?
C51 C52 C53 114.8(5) . . ?
C51 C52 C55 123.2(5) . . ?
C53 C52 C55 121.9(5) . . ?
C1 O1 Cd1 93.2(4) . . ?
C26 C27 C28 118.9(5) . . ?
C26 C27 C30 119.9(5) . . ?
C28 C27 C30 121.2(5) . . ?
C47 N5 C45 103.3(5) . . ?
C47 N5 Cd2 126.9(4) . . ?
C45 N5 Cd2 125.9(4) . . ?
C36 C35 C40 118.0(5) . . ?
C36 C35 C34 121.3(5) . . ?
C40 C35 C34 120.7(5) . . ?
C15 C14 C12 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C12 C14 H14 119.9 . . ?
C18 C17 C22 119.7(5) . . ?
C18 C17 C16 120.0(5) . . ?
C22 C17 C16 120.3(5) . . ?
O4 C13 O5 122.1(5) . . ?
O4 C13 C12 120.2(5) . . ?
O5 C13 C12 117.6(5) . . ?
O4 C13 Cd2 61.4(3) . 1_646 ?
O5 C13 Cd2 61.4(3) . 1_646 ?
C12 C13 Cd2 167.2(3) . 1_646 ?
C9 C15 C14 120.4(5) . . ?
C9 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
O1 C1 O2 120.8(5) . . ?
O1 C1 C2 119.6(6) . . ?
O2 C1 C2 119.6(5) . . ?
O1 C1 Cd1 59.8(3) . . ?
O2 C1 Cd1 60.9(3) . . ?
C2 C1 Cd1 179.2(4) . . ?
C54 C49 C50 116.5(6) . . ?
C54 C49 C48 117.3(5) . . ?
C50 C49 C48 126.2(6) . . ?
C12 C11 C10 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
O6 C16 O7 121.0(5) . . ?
O6 C16 C17 119.0(5) . . ?
O7 C16 C17 120.0(5) . . ?
O6 C16 Cd1 60.9(3) . . ?
O7 C16 Cd1 60.5(3) . . ?
C17 C16 Cd1 173.4(4) . . ?
C35 C40 C39 120.4(5) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C29 C24 C25 120.9(5) . . ?
C29 C24 O8 125.0(6) . . ?
C25 C24 O8 114.0(6) . . ?
N2 C34 C35 112.0(4) . . ?
N2 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
N2 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
N4 C44 N3 112.8(5) . . ?
N4 C44 H44 123.6 . . ?
N3 C44 H44 123.6 . . ?
C15 C9 C10 120.1(5) . . ?
C15 C9 O3 119.2(6) . . ?
C10 C9 O3 120.6(6) . . ?
C56 C57 N8 109.5(5) . . ?
C56 C57 H57 125.3 . . ?
N8 C57 H57 125.3 . . ?
C57 C56 N7 106.9(5) . . ?
C57 C56 H56 126.6 . . ?
N7 C56 H56 126.6 . . ?
N7 C55 C52 113.2(4) . . ?
N7 C55 H55A 108.9 . . ?
C52 C55 H55A 108.9 . . ?
N7 C55 H55B 108.9 . . ?
C52 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C37 C38 C39 118.7(5) . . ?
C37 C38 C41 120.3(6) . . ?
C39 C38 C41 121.0(6) . . ?
C27 C28 C29 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
N8 C58 N7 112.4(5) . . ?
N8 C58 H58 123.8 . . ?
N7 C58 H58 123.8 . . ?
N1 C33 N2 112.1(4) . . ?
N1 C33 H33 124.0 . . ?
N2 C33 H33 124.0 . . ?
C42 C43 N4 108.9(6) . . ?
C42 C43 H43 125.6 . . ?
N4 C43 H43 125.6 . . ?
C24 C29 C28 119.0(5) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C11 C10 C9 118.4(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C27 C26 C25 120.9(6) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C46 N6 C47 106.8(5) . . ?
C46 N6 C48 126.2(7) . . ?
C47 N6 C48 126.5(7) . . ?
C2 C7 C6 120.4(6) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C17 C22 C21 120.4(6) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C4 C5 C6 118.4(5) . . ?
C4 C5 C8 121.8(7) . . ?
C6 C5 C8 119.7(6) . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C8 O3 C9 124.6(6) . . ?
C5 C6 C7 120.8(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C32 C31 N1 109.7(5) . . ?
C32 C31 H31 125.1 . . ?
N1 C31 H31 125.1 . . ?
C23 O8 C24 119.2(6) . . ?
C20 C21 C22 121.4(7) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
O10 C30 O9 123.4(5) . . ?
O10 C30 C27 119.3(5) . . ?
O9 C30 C27 117.3(5) . . ?
C38 C39 C40 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C49 C54 C53 122.3(6) . . ?
C49 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
N3 C41 C38 113.9(5) . . ?
N3 C41 H41A 108.8 . . ?
C38 C41 H41A 108.8 . . ?
N3 C41 H41B 108.8 . . ?
C38 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C31 C32 N2 106.5(5) . . ?
C31 C32 H32 126.8 . . ?
N2 C32 H32 126.8 . . ?
O3 C8 C5 118.8(7) . . ?
O3 C8 H8A 107.6 . . ?
C5 C8 H8A 107.6 . . ?
O3 C8 H8B 107.6 . . ?
C5 C8 H8B 107.6 . . ?
H8A C8 H8B 107.1 . . ?
C38 C37 C36 121.5(5) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C43 C42 N3 107.7(5) . . ?
C43 C42 H42 126.2 . . ?
N3 C42 H42 126.2 . . ?
C52 C53 C54 122.0(5) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N6 C48 C49 115.2(5) . . ?
N6 C48 H48A 108.5 . . ?
C49 C48 H48A 108.5 . . ?
N6 C48 H48B 108.5 . . ?
C49 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C35 C36 C37 121.3(6) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C21 C20 C19 118.7(6) . . ?
C21 C20 C23 121.9(7) . . ?
C19 C20 C23 119.4(7) . . ?
N5 C47 N6 112.9(6) . . ?
N5 C47 H47 123.6 . . ?
N6 C47 H47 123.6 . . ?
O8 C23 C20 110.2(6) . . ?
O8 C23 H23A 109.6 . . ?
C20 C23 H23A 109.6 . . ?
O8 C23 H23B 109.6 . . ?
C20 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C46 C45 N5 110.5(6) . . ?
C46 C45 H45 124.7 . . ?
N5 C45 H45 124.7 . . ?
N6 C46 C45 106.4(7) . . ?
N6 C46 H46 126.8 . . ?
C45 C46 H46 126.8 . . ?
C17 C18 C19 118.4(6) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C19 C18 121.4(7) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C52 C51 C50 123.4(6) . . ?
C52 C51 H51 118.3 . . ?
C50 C51 H51 118.3 . . ?
C49 C50 C51 120.8(6) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.248(4) . ?
Cd1 N8 2.290(4) . ?
Cd1 O1 2.325(4) . ?
Cd1 O2 2.349(4) . ?
Cd1 O7 2.356(4) . ?
Cd1 O6 2.363(3) . ?
Cd1 C1 2.686(5) . ?
Cd1 C16 2.704(5) . ?
Cd2 N4 2.221(4) . ?
Cd2 O9 2.231(3) 1_355 ?
Cd2 N5 2.255(4) . ?
Cd2 O4 2.374(3) 1_464 ?
Cd2 O5 2.375(4) 1_464 ?
Cd2 C13 2.703(5) 1_464 ?
C12 C11 1.373(7) . ?
C12 C14 1.389(6) . ?
C12 C13 1.499(6) . ?
O10 C30 1.238(6) . ?
N1 C33 1.321(6) . ?
N1 C31 1.372(6) . ?
O4 C13 1.231(6) . ?
O4 Cd2 2.374(3) 1_646 ?
O2 C1 1.228(6) . ?
N8 C58 1.306(6) . ?
N8 C57 1.369(6) . ?
O6 C16 1.238(6) . ?
N7 C58 1.327(6) . ?
N7 C56 1.351(6) . ?
N7 C55 1.474(6) . ?
N2 C33 1.327(6) . ?
N2 C32 1.368(6) . ?
N2 C34 1.468(6) . ?
O9 C30 1.263(6) . ?
O9 Cd2 2.231(3) 1_755 ?
N4 C44 1.307(6) . ?
N4 C43 1.377(6) . ?
C2 C7 1.356(7) . ?
C2 C3 1.363(7) . ?
C2 C1 1.504(7) . ?
O5 C13 1.248(6) . ?
O5 Cd2 2.375(4) 1_646 ?
O7 C16 1.250(6) . ?
N3 C44 1.328(6) . ?
N3 C42 1.358(7) . ?
N3 C41 1.461(7) . ?
C52 C51 1.319(7) . ?
C52 C53 1.349(7) . ?
C52 C55 1.496(7) . ?
O1 C1 1.220(6) . ?
C27 C26 1.370(7) . ?
C27 C28 1.372(7) . ?
C27 C30 1.512(7) . ?
N5 C47 1.306(6) . ?
N5 C45 1.367(7) . ?
C35 C36 1.360(7) . ?
C35 C40 1.375(7) . ?
C35 C34 1.507(7) . ?
C14 C15 1.385(7) . ?
C14 H14 0.9300 . ?
C17 C18 1.365(8) . ?
C17 C22 1.379(7) . ?
C17 C16 1.493(7) . ?
C13 Cd2 2.703(5) 1_646 ?
C15 C9 1.370(8) . ?
C15 H15 0.9300 . ?
C49 C54 1.319(7) . ?
C49 C50 1.333(8) . ?
C49 C48 1.504(7) . ?
C11 C10 1.376(7) . ?
C11 H11 0.9300 . ?
C40 C39 1.387(7) . ?
C40 H40 0.9300 . ?
C24 C29 1.356(8) . ?
C24 C25 1.369(8) . ?
C24 O8 1.440(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C44 H44 0.9300 . ?
C9 C10 1.393(8) . ?
C9 O3 1.418(6) . ?
C57 C56 1.340(7) . ?
C57 H57 0.9300 . ?
C56 H56 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C38 C37 1.338(7) . ?
C38 C39 1.377(7) . ?
C38 C41 1.521(7) . ?
C28 C29 1.399(7) . ?
C28 H28 0.9300 . ?
C58 H58 0.9300 . ?
C33 H33 0.9300 . ?
C43 C42 1.336(8) . ?
C43 H43 0.9300 . ?
C29 H29 0.9300 . ?
C10 H10 0.9300 . ?
C26 C25 1.372(7) . ?
C26 H26 0.9300 . ?
N6 C46 1.330(8) . ?
N6 C47 1.335(7) . ?
N6 C48 1.453(7) . ?
C7 C6 1.392(7) . ?
C7 H7 0.9300 . ?
C22 C21 1.399(7) . ?
C22 H22 0.9300 . ?
C5 C4 1.334(8) . ?
C5 C6 1.373(8) . ?
C5 C8 1.426(7) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
O3 C8 1.310(7) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C31 C32 1.345(7) . ?
C31 H31 0.9300 . ?
O8 C23 1.274(7) . ?
C21 C20 1.339(9) . ?
C21 H21 0.9300 . ?
C39 H39 0.9300 . ?
C54 C53 1.377(8) . ?
C54 H54 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C32 H32 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C37 C36 1.369(7) . ?
C37 H37 0.9300 . ?
C42 H42 0.9300 . ?
C53 H53 0.9300 . ?
C25 H25 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C36 H36 0.9300 . ?
C20 C19 1.374(9) . ?
C20 C23 1.502(8) . ?
C47 H47 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C45 C46 1.346(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C18 C19 1.430(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C51 C50 1.387(9) . ?
C51 H51 0.9300 . ?
C50 H50 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Cd1 N1 C33 -169.8(4) . . . . ?
O1 Cd1 N1 C33 63.5(4) . . . . ?
O2 Cd1 N1 C33 90.8(5) . . . . ?
O7 Cd1 N1 C33 -79.5(4) . . . . ?
O6 Cd1 N1 C33 -30.2(4) . . . . ?
C1 Cd1 N1 C33 73.1(4) . . . . ?
C16 Cd1 N1 C33 -54.9(4) . . . . ?
N8 Cd1 N1 C31 4.8(5) . . . . ?
O1 Cd1 N1 C31 -121.9(5) . . . . ?
O2 Cd1 N1 C31 -94.6(5) . . . . ?
O7 Cd1 N1 C31 95.1(5) . . . . ?
O6 Cd1 N1 C31 144.5(5) . . . . ?
C1 Cd1 N1 C31 -112.3(5) . . . . ?
C16 Cd1 N1 C31 119.7(5) . . . . ?
N1 Cd1 O2 C1 -34.3(5) . . . . ?
N8 Cd1 O2 C1 -134.2(4) . . . . ?
O1 Cd1 O2 C1 -0.1(3) . . . . ?
O7 Cd1 O2 C1 136.1(3) . . . . ?
O6 Cd1 O2 C1 78.6(4) . . . . ?
C16 Cd1 O2 C1 108.2(4) . . . . ?
N1 Cd1 N8 C58 97.1(4) . . . . ?
O1 Cd1 N8 C58 -161.8(4) . . . . ?
O2 Cd1 N8 C58 -115.9(4) . . . . ?
O7 Cd1 N8 C58 -10.9(4) . . . . ?
O6 Cd1 N8 C58 13.3(5) . . . . ?
C1 Cd1 N8 C58 -136.4(4) . . . . ?
C16 Cd1 N8 C58 0.4(4) . . . . ?
N1 Cd1 N8 C57 -87.1(5) . . . . ?
O1 Cd1 N8 C57 14.0(6) . . . . ?
O2 Cd1 N8 C57 59.8(5) . . . . ?
O7 Cd1 N8 C57 164.9(5) . . . . ?
O6 Cd1 N8 C57 -170.9(4) . . . . ?
C1 Cd1 N8 C57 39.4(5) . . . . ?
C16 Cd1 N8 C57 176.2(5) . . . . ?
N1 Cd1 O6 C16 -114.0(3) . . . . ?
N8 Cd1 O6 C16 -26.4(4) . . . . ?
O1 Cd1 O6 C16 149.7(3) . . . . ?
O2 Cd1 O6 C16 96.8(3) . . . . ?
O7 Cd1 O6 C16 3.8(3) . . . . ?
C1 Cd1 O6 C16 124.4(3) . . . . ?
O9 Cd2 N4 C44 24.5(4) 1_355 . . . ?
N5 Cd2 N4 C44 -92.9(4) . . . . ?
O4 Cd2 N4 C44 118.6(4) 1_464 . . . ?
O5 Cd2 N4 C44 167.9(3) 1_464 . . . ?
C13 Cd2 N4 C44 139.0(4) 1_464 . . . ?
O9 Cd2 N4 C43 -145.5(5) 1_355 . . . ?
N5 Cd2 N4 C43 97.1(5) . . . . ?
O4 Cd2 N4 C43 -51.4(5) 1_464 . . . ?
O5 Cd2 N4 C43 -2.1(5) 1_464 . . . ?
C13 Cd2 N4 C43 -31.0(5) 1_464 . . . ?
N1 Cd1 O7 C16 63.6(3) . . . . ?
N8 Cd1 O7 C16 157.2(3) . . . . ?
O1 Cd1 O7 C16 -57.2(4) . . . . ?
O2 Cd1 O7 C16 -110.8(3) . . . . ?
O6 Cd1 O7 C16 -3.8(3) . . . . ?
C1 Cd1 O7 C16 -88.6(4) . . . . ?
N1 Cd1 O1 C1 161.9(4) . . . . ?
N8 Cd1 O1 C1 62.3(4) . . . . ?
O2 Cd1 O1 C1 0.1(3) . . . . ?
O7 Cd1 O1 C1 -73.5(4) . . . . ?
O6 Cd1 O1 C1 -114.5(4) . . . . ?
C16 Cd1 O1 C1 -99.4(4) . . . . ?
N4 Cd2 N5 C47 92.5(5) . . . . ?
O9 Cd2 N5 C47 -34.9(5) 1_355 . . . ?
O4 Cd2 N5 C47 -137.6(4) 1_464 . . . ?
O5 Cd2 N5 C47 -142.4(5) 1_464 . . . ?
C13 Cd2 N5 C47 -137.7(4) 1_464 . . . ?
N4 Cd2 N5 C45 -113.7(5) . . . . ?
O9 Cd2 N5 C45 118.9(5) 1_355 . . . ?
O4 Cd2 N5 C45 16.2(6) 1_464 . . . ?
O5 Cd2 N5 C45 11.4(5) 1_464 . . . ?
C13 Cd2 N5 C45 16.1(6) 1_464 . . . ?
C11 C12 C14 C15 0.4(8) . . . . ?
C13 C12 C14 C15 -174.3(5) . . . . ?
Cd2 O4 C13 O5 -10.3(6) 1_646 . . . ?
Cd2 O4 C13 C12 165.4(4) 1_646 . . . ?
Cd2 O5 C13 O4 10.3(6) 1_646 . . . ?
Cd2 O5 C13 C12 -165.5(4) 1_646 . . . ?
C11 C12 C13 O4 -174.1(5) . . . . ?
C14 C12 C13 O4 0.4(7) . . . . ?
C11 C12 C13 O5 1.7(7) . . . . ?
C14 C12 C13 O5 176.2(5) . . . . ?
C11 C12 C13 Cd2 -81(2) . . . 1_646 ?
C14 C12 C13 Cd2 93.8(19) . . . 1_646 ?
C12 C14 C15 C9 -0.2(8) . . . . ?
Cd1 O1 C1 O2 -0.1(6) . . . . ?
Cd1 O1 C1 C2 179.4(4) . . . . ?
Cd1 O2 C1 O1 0.1(6) . . . . ?
Cd1 O2 C1 C2 -179.4(4) . . . . ?
C7 C2 C1 O1 -3.6(8) . . . . ?
C3 C2 C1 O1 178.3(5) . . . . ?
C7 C2 C1 O2 176.0(5) . . . . ?
C3 C2 C1 O2 -2.1(8) . . . . ?
O2 Cd1 C1 O1 -179.9(6) . . . . ?
O7 Cd1 C1 O1 126.9(4) . . . . ?
O6 Cd1 C1 O1 69.8(4) . . . . ?
C16 Cd1 C1 O1 95.2(4) . . . . ?
N1 Cd1 C1 O2 158.4(3) . . . . ?
N8 Cd1 C1 O2 49.9(4) . . . . ?
O7 Cd1 C1 O2 -53.2(4) . . . . ?
O6 Cd1 C1 O2 -110.3(4) . . . . ?
C16 Cd1 C1 O2 -84.9(4) . . . . ?
C14 C12 C11 C10 -0.1(8) . . . . ?
C13 C12 C11 C10 174.4(5) . . . . ?
Cd1 O6 C16 O7 -6.9(5) . . . . ?
Cd1 O6 C16 C17 172.5(4) . . . . ?
Cd1 O7 C16 O6 6.9(5) . . . . ?
Cd1 O7 C16 C17 -172.5(4) . . . . ?
C18 C17 C16 O6 153.0(6) . . . . ?
C22 C17 C16 O6 -27.2(7) . . . . ?
C18 C17 C16 O7 -27.6(8) . . . . ?
C22 C17 C16 O7 152.1(5) . . . . ?
N1 Cd1 C16 O6 65.5(3) . . . . ?
N8 Cd1 C16 O6 161.6(3) . . . . ?
O1 Cd1 C16 O6 -34.6(4) . . . . ?
O2 Cd1 C16 O6 -94.8(3) . . . . ?
O7 Cd1 C16 O6 -173.2(5) . . . . ?
C1 Cd1 C16 O6 -65.2(4) . . . . ?
N1 Cd1 C16 O7 -121.3(3) . . . . ?
N8 Cd1 C16 O7 -25.1(4) . . . . ?
O1 Cd1 C16 O7 138.7(3) . . . . ?
O2 Cd1 C16 O7 78.4(3) . . . . ?
O6 Cd1 C16 O7 173.2(5) . . . . ?
C1 Cd1 C16 O7 108.0(4) . . . . ?
C36 C35 C40 C39 1.0(8) . . . . ?
C34 C35 C40 C39 -177.9(5) . . . . ?
C33 N2 C34 C35 141.5(5) . . . . ?
C32 N2 C34 C35 -40.7(8) . . . . ?
C36 C35 C34 N2 99.9(6) . . . . ?
C40 C35 C34 N2 -81.2(6) . . . . ?
C43 N4 C44 N3 0.3(6) . . . . ?
Cd2 N4 C44 N3 -172.1(3) . . . . ?
C42 N3 C44 N4 -0.2(6) . . . . ?
C41 N3 C44 N4 178.6(5) . . . . ?
C14 C15 C9 C10 -0.3(9) . . . . ?
C14 C15 C9 O3 179.5(5) . . . . ?
C58 N8 C57 C56 0.6(6) . . . . ?
Cd1 N8 C57 C56 -175.6(4) . . . . ?
N8 C57 C56 N7 -0.5(7) . . . . ?
C58 N7 C56 C57 0.3(6) . . . . ?
C55 N7 C56 C57 -178.1(5) . . . . ?
C58 N7 C55 C52 -92.3(6) . . . . ?
C56 N7 C55 C52 85.6(6) . . . . ?
C51 C52 C55 N7 102.6(8) . . . . ?
C53 C52 C55 N7 -73.2(7) . . . . ?
C26 C27 C28 C29 1.2(9) . . . . ?
C30 C27 C28 C29 179.4(5) . . . . ?
C57 N8 C58 N7 -0.4(6) . . . . ?
Cd1 N8 C58 N7 176.4(3) . . . . ?
C56 N7 C58 N8 0.1(6) . . . . ?
C55 N7 C58 N8 178.4(4) . . . . ?
C31 N1 C33 N2 -0.3(6) . . . . ?
Cd1 N1 C33 N2 175.6(3) . . . . ?
C32 N2 C33 N1 0.3(6) . . . . ?
C34 N2 C33 N1 178.6(5) . . . . ?
C44 N4 C43 C42 -0.3(6) . . . . ?
Cd2 N4 C43 C42 171.0(4) . . . . ?
C25 C24 C29 C28 0.6(10) . . . . ?
O8 C24 C29 C28 -176.8(6) . . . . ?
C27 C28 C29 C24 -1.9(9) . . . . ?
C12 C11 C10 C9 -0.4(8) . . . . ?
C15 C9 C10 C11 0.6(8) . . . . ?
O3 C9 C10 C11 -179.2(5) . . . . ?
C28 C27 C26 C25 0.8(9) . . . . ?
C30 C27 C26 C25 -177.4(6) . . . . ?
C3 C2 C7 C6 0.4(8) . . . . ?
C1 C2 C7 C6 -177.8(5) . . . . ?
C18 C17 C22 C21 0.2(8) . . . . ?
C16 C17 C22 C21 -179.6(4) . . . . ?
C7 C2 C3 C4 -0.5(9) . . . . ?
C1 C2 C3 C4 177.7(5) . . . . ?
C15 C9 O3 C8 -178.6(6) . . . . ?
C10 C9 O3 C8 1.2(9) . . . . ?
C4 C5 C6 C7 -3.9(9) . . . . ?
C8 C5 C6 C7 176.0(5) . . . . ?
C2 C7 C6 C5 1.8(9) . . . . ?
C6 C5 C4 C3 3.8(10) . . . . ?
C8 C5 C4 C3 -176.0(6) . . . . ?
C2 C3 C4 C5 -1.7(10) . . . . ?
C33 N1 C31 C32 0.1(6) . . . . ?
Cd1 N1 C31 C32 -175.2(4) . . . . ?
C29 C24 O8 C23 -8.7(12) . . . . ?
C25 C24 O8 C23 173.8(8) . . . . ?
C17 C22 C21 C20 -0.5(8) . . . . ?
Cd2 O9 C30 O10 5.9(7) 1_755 . . . ?
Cd2 O9 C30 C27 -171.4(4) 1_755 . . . ?
C26 C27 C30 O10 -13.2(8) . . . . ?
C28 C27 C30 O10 168.6(5) . . . . ?
C26 C27 C30 O9 164.2(5) . . . . ?
C28 C27 C30 O9 -13.9(8) . . . . ?
C37 C38 C39 C40 -1.9(8) . . . . ?
C41 C38 C39 C40 176.2(5) . . . . ?
C35 C40 C39 C38 0.3(8) . . . . ?
C50 C49 C54 C53 -3.7(12) . . . . ?
C48 C49 C54 C53 177.3(7) . . . . ?
C44 N3 C41 C38 74.9(7) . . . . ?
C42 N3 C41 C38 -106.6(6) . . . . ?
C37 C38 C41 N3 -127.5(6) . . . . ?
C39 C38 C41 N3 54.5(7) . . . . ?
N1 C31 C32 N2 0.0(7) . . . . ?
C33 N2 C32 C31 -0.2(7) . . . . ?
C34 N2 C32 C31 -178.4(5) . . . . ?
C9 O3 C8 C5 -169.1(5) . . . . ?
C4 C5 C8 O3 176.6(6) . . . . ?
C6 C5 C8 O3 -3.3(9) . . . . ?
C39 C38 C37 C36 2.1(9) . . . . ?
C41 C38 C37 C36 -175.9(5) . . . . ?
N4 C43 C42 N3 0.2(7) . . . . ?
C44 N3 C42 C43 0.0(7) . . . . ?
C41 N3 C42 C43 -178.7(5) . . . . ?
C51 C52 C53 C54 2.9(11) . . . . ?
C55 C52 C53 C54 179.0(6) . . . . ?
C49 C54 C53 C52 0.5(12) . . . . ?
C29 C24 C25 C26 1.4(11) . . . . ?
O8 C24 C25 C26 179.1(6) . . . . ?
C27 C26 C25 C24 -2.2(11) . . . . ?
C46 N6 C48 C49 90.6(9) . . . . ?
C47 N6 C48 C49 -97.5(8) . . . . ?
C54 C49 C48 N6 158.6(7) . . . . ?
C50 C49 C48 N6 -20.2(13) . . . . ?
C40 C35 C36 C37 -0.8(9) . . . . ?
C34 C35 C36 C37 178.2(5) . . . . ?
C38 C37 C36 C35 -0.8(9) . . . . ?
C22 C21 C20 C19 -0.5(10) . . . . ?
C22 C21 C20 C23 -180.0(5) . . . . ?
C45 N5 C47 N6 3.1(7) . . . . ?
Cd2 N5 C47 N6 161.5(4) . . . . ?
C46 N6 C47 N5 -2.9(7) . . . . ?
C48 N6 C47 N5 -176.1(5) . . . . ?
C24 O8 C23 C20 -179.0(6) . . . . ?
C21 C20 C23 O8 114.9(9) . . . . ?
C19 C20 C23 O8 -64.6(9) . . . . ?
C47 N5 C45 C46 -2.1(8) . . . . ?
Cd2 N5 C45 C46 -160.8(5) . . . . ?
C47 N6 C46 C45 1.4(8) . . . . ?
C48 N6 C46 C45 174.7(6) . . . . ?
N5 C45 C46 N6 0.4(9) . . . . ?
C22 C17 C18 C19 1.0(9) . . . . ?
C16 C17 C18 C19 -179.3(6) . . . . ?
C21 C20 C19 C18 1.7(11) . . . . ?
C23 C20 C19 C18 -178.8(6) . . . . ?
C17 C18 C19 C20 -2.0(11) . . . . ?
C53 C52 C51 C50 -3.0(15) . . . . ?
C55 C52 C51 C50 -179.1(9) . . . . ?
C54 C49 C50 C51 3.6(15) . . . . ?
C48 C49 C50 C51 -177.6(9) . . . . ?
C52 C51 C50 C49 -0.2(19) . . . . ?
