#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:41:46 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/04/4350433.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_4350433
loop_
_publ_author_name
'Wu, Chuan-De'
'Zhang, Lin'
'Lin, Wenbin'
_publ_section_title
;
 1D and 2D homochiral metal-organic frameworks built from a new chiral
 elongated binaphthalene-derived bipyridine.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7278
_journal_page_last               7285
_journal_paper_doi               10.1021/ic060891x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C103 H123 Cd2 Cl8 N13 O29'
_chemical_formula_weight         2515.54
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_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                82.93(2)
_cell_angle_beta                 89.19(3)
_cell_angle_gamma                87.64(3)
_cell_formula_units_Z            1
_cell_length_a                   11.151(2)
_cell_length_b                   15.498(2)
_cell_length_c                   17.514(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      1.87
_cell_volume                     3001.1(10)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34805
_diffrn_reflns_theta_full        23.39
_diffrn_reflns_theta_max         23.39
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1372
_refine_ls_number_reflns         16289
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1317P)²+3.2112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                12825
_reflns_number_total             16289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060891xsi20060522_093831.cif
_cod_data_source_block           Compound_2
_cod_original_cell_volume        3001.1(9)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4350433
_refine_ls_r_factor_ref          0.0906
loop_
_symmetry_equiv_pos_as_xyz
'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 0.65015(6) 1.39910(4) 0.52639(4) 0.0622(3) Uani 1 1 d .
Cd2 Cd -2.52951(7) 1.38743(4) 0.98449(4) 0.0671(3) Uani 1 1 d .
Cl1 Cl -0.0584(6) 1.3414(2) 0.9590(3) 0.149(3) Uani 1 1 d .
Cl2 Cl -0.4762(3) 0.7708(2) 1.00066(18) 0.0685(8) Uani 1 1 d .
Cl3 Cl -1.8262(3) 1.4793(2) 0.5471(3) 0.0888(11) Uani 1 1 d .
Cl4 Cl -2.3327(3) 2.0160(3) 0.12481(17) 0.0815(10) Uani 1 1 d .
Cl5 Cl -2.7363(3) 1.42951(18) 0.8373(2) 0.0777(9) Uani 1 1 d .
Cl6 Cl 0.5436(3) 0.89644(18) 0.73768(13) 0.0559(7) Uani 1 1 d .
Cl7 Cl -0.5853(3) 0.7309(2) 1.32551(19) 0.0814(9) Uani 1 1 d .
Cl8 Cl 0.1848(7) 0.2411(5) 0.4453(4) 0.084(2) Uani 0.50 1 d P
Cl9 Cl -1.0311(11) 0.3358(7) 1.2386(9) 0.133(4) Uani 0.50 1 d P
O1 O 0.1807(5) 0.8444(4) 0.9274(4) 0.0442(15) Uani 1 1 d .
O2 O 0.1869(6) 0.9102(5) 1.1038(4) 0.0511(19) Uani 1 1 d .
O3 O 0.7962(9) 1.3915(6) 0.6210(6) 0.079(3) Uani 1 1 d .
O4 O 0.7513(10) 1.2842(7) 0.4819(8) 0.097(4) Uani 1 1 d .
O5 O 0.5237(14) 1.3937(7) 0.4259(6) 0.099(4) Uani 1 1 d .
O6 O 0.5437(9) 1.5181(5) 0.5688(5) 0.072(2) Uani 1 1 d .
O7 O -2.2638(5) 1.9152(4) 0.4878(3) 0.0461(15) Uani 1 1 d .
O8 O -1.8933(6) 1.9018(5) 0.4866(4) 0.0516(18) Uani 1 1 d .
O9 O -2.6214(9) 1.5054(5) 1.0372(5) 0.064(2) Uani 1 1 d .
O10 O -2.4520(12) 1.2656(7) 0.9371(7) 0.115(5) Uani 1 1 d .
O11 O -2.3790(11) 1.3741(9) 1.0682(9) 0.137(5) Uani 1 1 d .
O12 O -2.6912(10) 1.3689(6) 0.8997(6) 0.091(3) Uani 1 1 d .
O13 O -2.6395(13) 1.4399(10) 0.7808(9) 0.154(6) Uani 1 1 d .
O14 O -2.7600(11) 1.5127(6) 0.8599(7) 0.113(3) Uani 1 1 d .
O15 O -2.8349(11) 1.3942(7) 0.8027(7) 0.113(4) Uani 1 1 d .
O16 O -1.048(5) 0.906(2) 0.684(3) 0.17(3) Uiso 1 1 d D
O17 O -2.1184(11) 1.5474(9) 0.9330(9) 0.118(4) Uani 1 1 d .
O19 O 0.528(2) 0.9666(9) 0.6794(8) 0.191(8) Uani 1 1 d .
O20 O 0.4821(11) 0.8240(7) 0.7194(9) 0.131(5) Uani 1 1 d .
O21 O 0.6684(9) 0.8695(7) 0.7459(8) 0.117(4) Uani 1 1 d .
O22 O 0.5036(9) 0.9247(7) 0.8057(5) 0.093(3) Uani 1 1 d .
O23 O -0.5588(9) 0.7976(7) 1.3560(6) 0.138(3) Uiso 1 1 d .
O24 O -0.7081(11) 0.7240(12) 1.3027(8) 0.168(7) Uani 1 1 d .
O25 O -0.5681(10) 0.6546(8) 1.3764(6) 0.116(4) Uani 1 1 d .
O26 O -0.5146(9) 0.7300(8) 1.2576(6) 0.110(3) Uani 1 1 d .
O27 O 0.180(5) 0.284(3) 0.376(3) 0.25(2) Uiso 0.50 1 d PD
O28 O 0.211(5) 0.173(2) 0.444(3) 0.23(2) Uani 0.50 1 d PD
O29 O 0.244(3) 0.284(2) 0.4865(19) 0.148(10) Uiso 0.50 1 d P
O30 O 0.0646(16) 0.2834(14) 0.4649(13) 0.100(6) Uani 0.50 1 d P
O31 O -0.958(5) 0.329(3) 1.283(3) 0.17(2) Uiso 0.50 1 d PD
O32 O -1.138(4) 0.3640(18) 1.2707(18) 0.179(15) Uani 0.50 1 d P
O33 O -1.077(3) 0.280(2) 1.177(2) 0.174(15) Uani 0.50 1 d P
O34 O -0.956(4) 0.417(3) 1.1895(18) 0.22(3) Uani 0.50 1 d PD
N1 N 0.5393(9) 1.3024(6) 0.6077(6) 0.054(2) Uani 1 1 d .
N2 N -0.2416(9) 0.4973(6) 1.4447(5) 0.054(2) Uani 1 1 d .
N3 N 0.9545(11) 1.3134(8) 0.6771(7) 0.083(3) Uani 1 1 d .
N4 N 0.777(4) 1.186(2) 0.3870(14) 0.28(2) Uani 1 1 d D
N5 N 0.386(2) 1.4439(16) 0.3368(13) 0.164(9) Uani 1 1 d .
N6 N 0.4149(9) 1.6174(7) 0.6112(6) 0.070(3) Uani 1 1 d .
N7 N -2.4337(9) 1.4773(6) 0.8947(6) 0.062(3) Uani 1 1 d .
N8 N -1.6378(15) 2.2986(8) 0.0727(8) 0.107(5) Uani 1 1 d .
N9 N -2.7789(10) 1.5931(6) 1.0702(6) 0.070(3) Uani 1 1 d .
N10 N -2.4320(15) 1.1218(9) 0.9240(10) 0.115(6) Uani 1 1 d .
N11 N -2.288(3) 1.508(2) 1.144(2) 0.238(13) Uiso 1 1 d .
N12 N -2.0452(9) 1.6387(8) 0.8315(8) 0.088(4) Uani 1 1 d .
N13 N -1.121(3) 1.0382(19) 0.6833(13) 0.104(17) Uiso 1 1 d D
C1 C 0.5268(15) 1.3090(9) 0.6807(8) 0.089(5) Uani 1 1 d .
H1A H 0.5668 1.3542 0.7007 0.107 Uiso 1 1 calc R
C2 C 0.4585(13) 1.2542(10) 0.7312(8) 0.086(4) Uani 1 1 d .
H2A H 0.4502 1.2643 0.7835 0.103 Uiso 1 1 calc R
C3 C 0.4031(9) 1.1857(6) 0.7063(6) 0.046(2) Uani 1 1 d .
C4 C 0.4293(13) 1.1721(8) 0.6299(8) 0.080(4) Uani 1 1 d .
H4A H 0.4023 1.1224 0.6093 0.097 Uiso 1 1 calc R
C5 C 0.4968(12) 1.2344(9) 0.5850(7) 0.078(4) Uani 1 1 d .
H5A H 0.5124 1.2253 0.5331 0.094 Uiso 1 1 calc R
C6 C 0.3299(9) 1.1252(6) 0.7555(6) 0.052(3) Uani 1 1 d .
H6A H 0.3250 1.0680 0.7419 0.062 Uiso 1 1 calc R
C7 C 0.2693(8) 1.1438(6) 0.8183(5) 0.044(2) Uani 1 1 d .
H7A H 0.2724 1.2014 0.8312 0.053 Uiso 1 1 calc R
C8 C 0.1981(8) 1.0818(6) 0.8689(5) 0.043(2) Uani 1 1 d .
C9 C 0.1045(8) 1.1136(6) 0.9166(5) 0.045(2) Uani 1 1 d .
C10 C 0.0733(12) 1.2033(7) 0.9164(7) 0.075(4) Uani 1 1 d .
H10A H 0.1157 1.2457 0.8840 0.090 Uiso 1 1 calc R
C11 C -0.0200(18) 1.2292(8) 0.9640(10) 0.112(7) Uani 1 1 d .
C12 C -0.0868(14) 1.1699(8) 1.0123(8) 0.089(5) Uani 1 1 d .
H12A H -0.1526 1.1884 1.0422 0.106 Uiso 1 1 calc R
C13 C -0.0526(11) 1.0855(7) 1.0141(6) 0.066(3) Uani 1 1 d .
H13A H -0.0946 1.0450 1.0488 0.079 Uiso 1 1 calc R
C14 C 0.0406(8) 1.0511(6) 0.9689(5) 0.043(2) Uani 1 1 d .
C15 C 0.0708(8) 0.9634(6) 0.9728(4) 0.0357(19) Uani 1 1 d .
C16 C 0.1594(8) 0.9343(5) 0.9233(5) 0.0342(19) Uani 1 1 d .
C17 C 0.2205(8) 0.9948(6) 0.8713(5) 0.039(2) Uani 1 1 d .
H17A H 0.2788 0.9741 0.8372 0.047 Uiso 1 1 calc R
C18 C 0.2621(8) 0.8126(6) 0.8725(6) 0.044(2) Uani 1 1 d .
H18A H 0.3424 0.8364 0.8770 0.052 Uiso 1 1 calc R
H18B H 0.2327 0.8302 0.8196 0.052 Uiso 1 1 calc R
C19 C 0.2689(10) 0.7161(6) 0.8897(7) 0.057(3) Uani 1 1 d .
H19A H 0.3227 0.6917 0.8524 0.085 Uiso 1 1 calc R
H19B H 0.1886 0.6935 0.8862 0.085 Uiso 1 1 calc R
H19C H 0.2999 0.6996 0.9417 0.085 Uiso 1 1 calc R
C20 C 0.3749(10) 0.9256(9) 1.1536(8) 0.073(3) Uani 1 1 d .
H20A H 0.4285 0.9078 1.1970 0.110 Uiso 1 1 calc R
H20B H 0.3620 0.9890 1.1474 0.110 Uiso 1 1 calc R
H20C H 0.4112 0.9076 1.1065 0.110 Uiso 1 1 calc R
C21 C 0.2591(10) 0.8842(7) 1.1684(6) 0.052(3) Uani 1 1 d .
H21A H 0.2711 0.8201 1.1760 0.063 Uiso 1 1 calc R
H21B H 0.2205 0.9029 1.2152 0.063 Uiso 1 1 calc R
C22 C 0.0152(8) 0.8983(6) 1.0348(6) 0.039(2) Uani 1 1 d .
C23 C -0.1008(7) 0.8667(6) 1.0258(5) 0.033(2) Uani 1 1 d .
C24 C -0.1660(10) 0.8878(6) 0.9571(5) 0.050(3) Uani 1 1 d .
H24A H -0.1292 0.9224 0.9154 0.059 Uiso 1 1 calc R
C25 C -0.2813(9) 0.8607(6) 0.9475(5) 0.044(2) Uani 1 1 d .
H25A H -0.3247 0.8771 0.9013 0.053 Uiso 1 1 calc R
C26 C -0.3309(8) 0.8064(6) 1.0114(5) 0.044(2) Uani 1 1 d .
C27 C -0.2714(8) 0.7825(6) 1.0786(6) 0.045(2) Uani 1 1 d .
H27A H -0.3090 0.7471 1.1194 0.054 Uiso 1 1 calc R
C28 C -0.1523(7) 0.8106(5) 1.0878(5) 0.0332(19) Uani 1 1 d .
C29 C -0.0844(7) 0.7853(5) 1.1554(5) 0.036(2) Uani 1 1 d .
C30 C 0.0286(8) 0.8180(6) 1.1611(5) 0.032(2) Uani 1 1 d .
H30A H 0.0739 0.8024 1.2066 0.038 Uiso 1 1 calc R
C31 C 0.0768(8) 0.8741(6) 1.1001(5) 0.032(2) Uani 1 1 d .
C32 C -0.1363(8) 0.7265(6) 1.2194(5) 0.038(2) Uani 1 1 d .
H32A H -0.2212 0.7279 1.2248 0.045 Uiso 1 1 calc R
C33 C -0.0724(9) 0.6707(6) 1.2711(5) 0.040(2) Uani 1 1 d .
H33A H 0.0127 0.6690 1.2679 0.047 Uiso 1 1 calc R
C34 C -0.2988(8) 0.5678(7) 1.4146(6) 0.051(2) Uani 1 1 d .
H34A H -0.3779 0.5795 1.4326 0.062 Uiso 1 1 calc R
C35 C -0.2496(8) 0.6279(6) 1.3567(5) 0.045(2) Uani 1 1 d .
H35A H -0.2954 0.6777 1.3349 0.054 Uiso 1 1 calc R
C36 C -0.1318(10) 0.6125(7) 1.3322(6) 0.045(3) Uani 1 1 d .
C37 C -0.0724(9) 0.5376(6) 1.3654(5) 0.048(2) Uani 1 1 d .
H37A H 0.0084 0.5244 1.3515 0.058 Uiso 1 1 calc R
C38 C -0.1335(10) 0.4814(7) 1.4200(6) 0.059(3) Uani 1 1 d .
H38A H -0.0934 0.4284 1.4402 0.071 Uiso 1 1 calc R
C39 C 0.8949(13) 1.3480(8) 0.6193(8) 0.080(4) Uani 1 1 d .
H39A H 0.9274 1.3407 0.5699 0.096 Uiso 1 1 calc R
C40 C 0.903(2) 1.3109(15) 0.7555(10) 0.135(7) Uani 1 1 d .
H40A H 0.8261 1.3436 0.7535 0.203 Uiso 1 1 calc R
H40B H 0.9586 1.3371 0.7883 0.203 Uiso 1 1 calc R
H40C H 0.8914 1.2503 0.7769 0.203 Uiso 1 1 calc R
C41 C 1.0728(14) 1.2668(10) 0.6712(9) 0.100(5) Uani 1 1 d .
H41A H 1.1009 1.2745 0.6176 0.150 Uiso 1 1 calc R
H41B H 1.0647 1.2047 0.6883 0.150 Uiso 1 1 calc R
H41C H 1.1310 1.2905 0.7037 0.150 Uiso 1 1 calc R
C42 C 0.747(4) 1.2631(15) 0.430(3) 0.32(3) Uani 1 1 d .
H42A H 0.7099 1.3081 0.3958 0.379 Uiso 1 1 calc R
C43 C 0.8645(18) 1.1429(13) 0.460(3) 0.29(3) Uani 1 1 d .
H43A H 0.8570 1.1790 0.5022 0.442 Uiso 1 1 calc R
H43B H 0.9482 1.1405 0.4425 0.442 Uiso 1 1 calc R
H43C H 0.8396 1.0839 0.4784 0.442 Uiso 1 1 calc R
C44 C 0.730(5) 1.165(4) 0.321(3) 0.35(3) Uiso 1 1 d D
H44A H 0.6674 1.2084 0.3022 0.532 Uiso 1 1 calc R
H44B H 0.6956 1.1075 0.3303 0.532 Uiso 1 1 calc R
H44C H 0.7939 1.1639 0.2817 0.532 Uiso 1 1 calc R
C45 C 0.4292(17) 1.4299(14) 0.4027(18) 0.125(10) Uani 1 1 d .
H45A H 0.3803 1.4512 0.4416 0.150 Uiso 1 1 calc R
C46 C 0.485(2) 1.485(2) 0.2889(15) 0.209(16) Uani 1 1 d .
H46A H 0.5612 1.4526 0.3021 0.314 Uiso 1 1 calc R
H46B H 0.4917 1.5454 0.2990 0.314 Uiso 1 1 calc R
H46C H 0.4686 1.4836 0.2343 0.314 Uiso 1 1 calc R
C47 C 0.261(2) 1.4873(16) 0.3201(19) 0.182(11) Uani 1 1 d .
H47A H 0.2016 1.4578 0.3547 0.273 Uiso 1 1 calc R
H47B H 0.2399 1.4832 0.2666 0.273 Uiso 1 1 calc R
H47C H 0.2622 1.5487 0.3284 0.273 Uiso 1 1 calc R
C48 C 0.4640(12) 1.5374(9) 0.6108(8) 0.079(4) Uani 1 1 d .
H48A H 0.4333 1.4924 0.6466 0.095 Uiso 1 1 calc R
C49 C 0.3236(14) 1.6340(11) 0.6660(9) 0.101(5) Uani 1 1 d .
H49A H 0.3043 1.5793 0.6971 0.152 Uiso 1 1 calc R
H49B H 0.2517 1.6592 0.6390 0.152 Uiso 1 1 calc R
H49C H 0.3523 1.6748 0.6995 0.152 Uiso 1 1 calc R
C50 C 0.4529(13) 1.6901(9) 0.5597(9) 0.084(4) Uani 1 1 d .
H50A H 0.5159 1.6707 0.5253 0.126 Uiso 1 1 calc R
H50B H 0.4844 1.7337 0.5892 0.126 Uiso 1 1 calc R
H50C H 0.3845 1.7157 0.5291 0.126 Uiso 1 1 calc R
C51 C -2.4476(9) 1.5637(6) 0.8914(5) 0.049(2) Uani 1 1 d .
H51A H -2.4912 1.5870 0.9316 0.059 Uiso 1 1 calc R
C52 C -2.4016(9) 1.6215(6) 0.8318(5) 0.048(2) Uani 1 1 d .
H52A H -2.4094 1.6823 0.8349 0.057 Uiso 1 1 calc R
C53 C -2.3444(9) 1.5922(6) 0.7680(6) 0.045(2) Uani 1 1 d .
C54 C -2.3289(12) 1.4995(7) 0.7743(7) 0.071(4) Uani 1 1 d .
H54A H -2.2860 1.4737 0.7350 0.086 Uiso 1 1 calc R
C55 C -2.3735(13) 1.4484(7) 0.8341(8) 0.079(4) Uani 1 1 d .
H55A H -2.3623 1.3873 0.8343 0.095 Uiso 1 1 calc R
C56 C -2.2993(8) 1.6513(6) 0.7062(5) 0.043(2) Uani 1 1 d .
H56A H -2.3122 1.7117 0.7098 0.052 Uiso 1 1 calc R
C57 C -2.2395(8) 1.6291(6) 0.6426(5) 0.044(2) Uani 1 1 d .
H57A H -2.2289 1.5690 0.6372 0.053 Uiso 1 1 calc R
C58 C -2.1898(8) 1.6930(5) 0.5814(5) 0.036(2) Uani 1 1 d .
C59 C -2.0804(8) 1.6736(5) 0.5425(5) 0.040(2) Uani 1 1 d .
C60 C -2.0122(10) 1.5953(7) 0.5602(6) 0.055(3) Uani 1 1 d .
H60A H -2.0420 1.5524 0.5984 0.066 Uiso 1 1 calc R
C61 C -1.9056(9) 1.5783(7) 0.5252(7) 0.052(3) Uani 1 1 d .
C62 C -1.8604(8) 1.6399(6) 0.4662(6) 0.048(2) Uani 1 1 d .
H62A H -1.7874 1.6282 0.4401 0.058 Uiso 1 1 calc R
C63 C -1.9257(8) 1.7178(6) 0.4476(5) 0.043(2) Uani 1 1 d .
H63A H -1.8957 1.7595 0.4085 0.052 Uiso 1 1 calc R
C65 C -2.0995(7) 1.8188(5) 0.4661(5) 0.0349(19) Uani 1 1 d .
C66 C -2.2054(8) 1.8361(6) 0.5061(5) 0.042(2) Uani 1 1 d .
C67 C -2.2510(8) 1.7724(6) 0.5636(5) 0.043(2) Uani 1 1 d .
H67A H -2.3238 1.7844 0.5898 0.052 Uiso 1 1 calc R
C68 C -2.3892(9) 1.9248(7) 0.5046(7) 0.064(3) Uani 1 1 d .
H68A H -2.4024 1.9157 0.5610 0.077 Uiso 1 1 calc R
H68B H -2.4332 1.8804 0.4815 0.077 Uiso 1 1 calc R
C69 C -2.4362(12) 2.0135(10) 0.4732(11) 0.107(6) Uani 1 1 d .
H69A H -2.5224 2.0188 0.4843 0.161 Uiso 1 1 calc R
H69B H -2.4227 2.0226 0.4174 0.161 Uiso 1 1 calc R
H69C H -2.3944 2.0574 0.4974 0.161 Uiso 1 1 calc R
C70 C -1.7452(14) 1.8990(13) 0.5828(11) 0.119(7) Uani 1 1 d .
H70A H -1.6650 1.9168 0.5947 0.178 Uiso 1 1 calc R
H70B H -1.7477 1.8354 0.5913 0.178 Uiso 1 1 calc R
H70C H -1.8047 1.9243 0.6161 0.178 Uiso 1 1 calc R
C71 C -1.7735(11) 1.9307(10) 0.4992(7) 0.073(4) Uani 1 1 d .
H71A H -1.7716 1.9949 0.4895 0.088 Uiso 1 1 calc R
H71B H -1.7146 1.9054 0.4645 0.088 Uiso 1 1 calc R
C72 C -2.0527(8) 1.8878(6) 0.4050(5) 0.033(2) Uani 1 1 d .
C73 C -2.1175(8) 1.9147(6) 0.3373(5) 0.036(2) Uani 1 1 d .
C74 C -2.2317(9) 1.8818(7) 0.3229(6) 0.049(3) Uani 1 1 d .
H74A H -2.2646 1.8387 0.3596 0.059 Uiso 1 1 calc R
C75 C -2.2934(9) 1.9098(6) 0.2594(5) 0.045(2) Uani 1 1 d .
H75A H -2.3682 1.8858 0.2505 0.054 Uiso 1 1 calc R
C76 C -2.2466(9) 1.9756(8) 0.2053(6) 0.056(3) Uani 1 1 d .
C77 C -2.1387(9) 2.0082(7) 0.2148(6) 0.049(2) Uani 1 1 d .
H77A H -2.1088 2.0516 0.1771 0.059 Uiso 1 1 calc R
C78 C -2.0693(8) 1.9784(6) 0.2805(5) 0.042(2) Uani 1 1 d .
C79 C -1.9558(8) 2.0127(6) 0.2920(6) 0.046(2) Uani 1 1 d .
C80 C -1.8938(10) 1.9855(6) 0.3593(7) 0.050(3) Uani 1 1 d .
H80A H -1.8168 2.0070 0.3668 0.060 Uiso 1 1 calc R
C81 C -1.9454(10) 1.9257(7) 0.4170(6) 0.051(3) Uani 1 1 d .
C82 C -1.8992(9) 2.0748(8) 0.2314(7) 0.065(3) Uani 1 1 d .
H82A H -1.9350 2.0834 0.1820 0.078 Uiso 1 1 calc R
C83 C -1.804(2) 2.1181(17) 0.2417(16) 0.152(8) Uiso 1 1 d .
H83A H -1.7647 2.1093 0.2899 0.183 Uiso 1 1 calc R
C84 C -1.7256(14) 2.2530(17) 0.0553(14) 0.186(14) Uani 1 1 d .
H84A H -1.7537 2.2607 0.0038 0.224 Uiso 1 1 calc R
C85 C -1.7805(11) 2.1931(13) 0.1086(13) 0.138(9) Uani 1 1 d .
H85A H -1.8403 2.1586 0.0909 0.166 Uiso 1 1 calc R
C86 C -1.756(2) 2.1820(13) 0.1778(9) 0.127(9) Uani 1 1 d .
C87 C -1.608(3) 2.171(3) 0.198(2) 0.227(15) Uiso 1 1 d .
H87A H -1.5749 2.1327 0.2393 0.273 Uiso 1 1 calc R
C88 C -1.527(4) 2.237(2) 0.134(2) 0.222(14) Uiso 1 1 d .
H88A H -1.4425 2.2406 0.1311 0.267 Uiso 1 1 calc R
C89 C -2.465(3) 1.2013(15) 0.939(2) 0.25(2) Uani 1 1 d .
H89A H -2.5390 1.1936 0.9661 0.304 Uiso 1 1 calc R
C90 C -2.325(3) 1.119(2) 0.8822(17) 0.177(10) Uani 1 1 d .
H90A H -2.2975 1.1782 0.8683 0.265 Uiso 1 1 calc R
H90B H -2.3375 1.0920 0.8354 0.265 Uiso 1 1 calc R
H90C H -2.2635 1.0845 0.9137 0.265 Uiso 1 1 calc R
C91 C -2.4908(17) 1.0423(12) 0.9508(9) 0.107(5) Uani 1 1 d .
H91A H -2.5619 1.0557 0.9815 0.160 Uiso 1 1 calc R
H91B H -2.4354 1.0029 0.9826 0.160 Uiso 1 1 calc R
H91C H -2.5153 1.0144 0.9065 0.160 Uiso 1 1 calc R
C92 C -2.0650(18) 1.5600(11) 0.8751(13) 0.108(5) Uani 1 1 d .
H92A H -2.0311 1.5099 0.8555 0.130 Uiso 1 1 calc R
C93 C -1.9781(14) 1.6499(14) 0.7604(10) 0.117(6) Uani 1 1 d .
H93A H -1.9529 1.5928 0.7459 0.176 Uiso 1 1 calc R
H93B H -1.9070 1.6833 0.7670 0.176 Uiso 1 1 calc R
H93C H -2.0286 1.6812 0.7199 0.176 Uiso 1 1 calc R
C94 C -2.0924(14) 1.7182(11) 0.8635(12) 0.110(6) Uani 1 1 d .
H94A H -2.1357 1.7013 0.9117 0.165 Uiso 1 1 calc R
H94B H -2.1471 1.7513 0.8264 0.165 Uiso 1 1 calc R
H94C H -2.0254 1.7543 0.8732 0.165 Uiso 1 1 calc R
C95 C -2.282(3) 1.462(2) 1.061(2) 0.226(14) Uiso 1 1 d .
H95A H -2.2330 1.4801 1.0180 0.271 Uiso 1 1 calc R
C96 C -2.426(6) 1.575(4) 1.164(4) 0.40(4) Uiso 1 1 d .
H96A H -2.4119 1.6058 1.2081 0.599 Uiso 1 1 calc R
H96B H -2.4933 1.5368 1.1746 0.599 Uiso 1 1 calc R
H96C H -2.4435 1.6171 1.1185 0.599 Uiso 1 1 calc R
C97 C -2.195(6) 1.549(4) 1.124(3) 0.38(3) Uiso 1 1 d .
H97A H -2.1755 1.5854 1.1637 0.567 Uiso 1 1 calc R
H97B H -2.2087 1.5851 1.0752 0.567 Uiso 1 1 calc R
H97C H -2.1280 1.5068 1.1186 0.567 Uiso 1 1 calc R
C98 C -2.7319(15) 1.5265(9) 1.0356(8) 0.080(4) Uani 1 1 d .
H98A H -2.7842 1.4940 1.0089 0.096 Uiso 1 1 calc R
C99 C -2.7100(15) 1.6469(12) 1.1076(10) 0.100(5) Uani 1 1 d .
H99A H -2.6274 1.6227 1.1120 0.151 Uiso 1 1 calc R
H99B H -2.7435 1.6511 1.1591 0.151 Uiso 1 1 calc R
H99C H -2.7103 1.7049 1.0782 0.151 Uiso 1 1 calc R
C100 C -2.9058(15) 1.6207(11) 1.0597(11) 0.115(6) Uani 1 1 d .
H10B H -2.9458 1.5797 1.0311 0.173 Uiso 1 1 calc R
H10C H -2.9116 1.6791 1.0310 0.173 Uiso 1 1 calc R
H10D H -2.9448 1.6216 1.1102 0.173 Uiso 1 1 calc R
C101 C -1.0763(14) 0.9803(13) 0.6217(10) 0.107(5) Uani 1 1 d D
H10E H -1.0695 0.9881 0.5672 0.128 Uiso 1 1 calc R
C102 C -1.0593(12) 1.0336(9) 0.7611(6) 0.078(4) Uani 1 1 d D
H10J H -1.0164 0.9771 0.7724 0.117 Uiso 1 1 calc R
H10K H -1.1196 1.0405 0.8014 0.117 Uiso 1 1 calc R
H10L H -1.0022 1.0802 0.7594 0.117 Uiso 1 1 calc R
C103 C -1.2127(14) 1.1213(9) 0.6552(10) 0.098(5) Uani 1 1 d D
H10G H -1.2547 1.1103 0.6087 0.147 Uiso 1 1 calc R
H10H H -1.1666 1.1740 0.6439 0.147 Uiso 1 1 calc R
H10I H -1.2715 1.1294 0.6961 0.147 Uiso 1 1 calc R
C104 C -2.0331(8) 1.7369(5) 0.4840(5) 0.040(2) 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'
Cl Cl 0.1484 0.1585 '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
O5 Cd1 O4 85.5(5) . .
O5 Cd1 N1 92.5(4) . .
O4 Cd1 N1 89.4(4) . .
O5 Cd1 N2 87.0(4) . 1_664
O4 Cd1 N2 91.3(3) . 1_664
N1 Cd1 N2 179.1(4) . 1_664
O5 Cd1 O3 172.2(4) . .
O4 Cd1 O3 86.9(4) . .
N1 Cd1 O3 88.9(3) . .
N2 Cd1 O3 91.7(3) 1_664 .
O5 Cd1 O6 93.0(4) . .
O4 Cd1 O6 178.4(5) . .
N1 Cd1 O6 91.1(3) . .
N2 Cd1 O6 88.1(3) 1_664 .
O3 Cd1 O6 94.6(3) . .
O11 Cd2 N7 95.0(4) . .
O11 Cd2 O10 88.1(6) . .
N7 Cd2 O10 92.7(4) . .
O11 Cd2 N8 88.2(5) . 1_446
N7 Cd2 N8 176.6(6) . 1_446
O10 Cd2 N8 88.5(4) . 1_446
O11 Cd2 O9 93.3(5) . .
N7 Cd2 O9 91.5(3) . .
O10 Cd2 O9 175.4(4) . .
N8 Cd2 O9 87.2(4) 1_446 .
O11 Cd2 O12 167.9(4) . .
N7 Cd2 O12 93.1(4) . .
O10 Cd2 O12 82.4(5) . .
N8 Cd2 O12 84.0(5) 1_446 .
O9 Cd2 O12 95.5(4) . .
O14 Cl5 O12 111.8(7) . .
O14 Cl5 O15 114.6(8) . .
O12 Cl5 O15 110.0(6) . .
O14 Cl5 O13 105.6(8) . .
O12 Cl5 O13 106.2(9) . .
O15 Cl5 O13 108.2(9) . .
O22 Cl6 O19 107.3(9) . .
O22 Cl6 O20 112.6(8) . .
O19 Cl6 O20 110.2(10) . .
O22 Cl6 O21 108.5(7) . .
O19 Cl6 O21 111.2(12) . .
O20 Cl6 O21 107.1(7) . .
O23 Cl7 O25 111.7(8) . .
O23 Cl7 O26 107.3(8) . .
O25 Cl7 O26 112.3(7) . .
O23 Cl7 O24 117.9(9) . .
O25 Cl7 O24 101.3(8) . .
O26 Cl7 O24 106.2(8) . .
O28 Cl8 O29 118(3) . .
O28 Cl8 O27 112(3) . .
O29 Cl8 O27 108(3) . .
O28 Cl8 O30 130(3) . .
O29 Cl8 O30 94.7(17) . .
O27 Cl8 O30 90(3) . .
O31 Cl9 O32 110(3) . .
O31 Cl9 O33 136(3) . .
O32 Cl9 O33 102(2) . .
O31 Cl9 O34 88(3) . .
O32 Cl9 O34 113.3(17) . .
O33 Cl9 O34 106(2) . .
C16 O1 C18 117.9(6) . .
C31 O2 C21 118.7(7) . .
C39 O3 Cd1 124.2(10) . .
C42 O4 Cd1 129(3) . .
C45 O5 Cd1 137.0(12) . .
C48 O6 Cd1 143.1(9) . .
C66 O7 C68 119.6(7) . .
C81 O8 C71 118.6(9) . .
C98 O9 Cd2 126.2(8) . .
C89 O10 Cd2 141(2) . .
C95 O11 Cd2 115.9(13) . .
Cl5 O12 Cd2 127.7(6) . .
C5 N1 C1 115.8(10) . .
C5 N1 Cd1 121.8(8) . .
C1 N1 Cd1 122.0(9) . .
C38 N2 C34 118.1(9) . .
C38 N2 Cd1 124.2(7) . 1_446
C34 N2 Cd1 117.1(7) . 1_446
C39 N3 C40 120.6(13) . .
C39 N3 C41 123.6(11) . .
C40 N3 C41 115.6(13) . .
C44 N4 C42 130(6) . .
C44 N4 C43 140(5) . .
C42 N4 C43 89(3) . .
C45 N5 C47 123(2) . .
C45 N5 C46 104(2) . .
C47 N5 C46 114.6(19) . .
C48 N6 C49 120.4(12) . .
C48 N6 C50 122.5(10) . .
C49 N6 C50 117.1(12) . .
C51 N7 C55 115.1(9) . .
C51 N7 Cd2 121.5(7) . .
C55 N7 Cd2 122.6(7) . .
C84 N8 C88 113.5(16) . .
C84 N8 Cd2 124.3(13) . 1_664
C88 N8 Cd2 105.5(15) . 1_664
C98 N9 C99 123.1(13) . .
C98 N9 C100 120.4(12) . .
C99 N9 C100 115.8(11) . .
C89 N10 C90 113(3) . .
C89 N10 C91 127(2) . .
C90 N10 C91 120.1(17) . .
C97 N11 C95 90(4) . .
C97 N11 C96 117(4) . .
C95 N11 C96 118(3) . .
C92 N12 C93 125.4(15) . .
C92 N12 C94 116.6(15) . .
C93 N12 C94 117.9(15) . .
C102 N13 C101 121.2(16) . .
C102 N13 C103 119.4(15) . .
C101 N13 C103 117.5(15) . .
N1 C1 C2 124.1(14) . .
C3 C2 C1 120.5(13) . .
C2 C3 C4 115.2(9) . .
C2 C3 C6 124.0(10) . .
C4 C3 C6 120.7(10) . .
C3 C4 C5 117.7(11) . .
N1 C5 C4 125.9(12) . .
C7 C6 C3 125.3(9) . .
C6 C7 C8 125.1(9) . .
C17 C8 C9 119.5(8) . .
C17 C8 C7 120.6(8) . .
C9 C8 C7 119.9(8) . .
C10 C9 C8 123.2(8) . .
C10 C9 C14 118.3(8) . .
C8 C9 C14 118.5(8) . .
C11 C10 C9 119.9(10) . .
C12 C11 C10 122.9(11) . .
C12 C11 Cl1 119.1(10) . .
C10 C11 Cl1 118.0(9) . .
C13 C12 C11 116.3(11) . .
C12 C13 C14 126.0(10) . .
C15 C14 C13 123.3(8) . .
C15 C14 C9 120.2(8) . .
C13 C14 C9 116.5(8) . .
C14 C15 C16 119.8(7) . .
C14 C15 C22 120.5(7) . .
C16 C15 C22 119.5(7) . .
O1 C16 C15 116.8(7) . .
O1 C16 C17 123.1(7) . .
C15 C16 C17 120.1(8) . .
C8 C17 C16 121.7(8) . .
O1 C18 C19 107.0(7) . .
O2 C21 C20 107.1(9) . .
C31 C22 C23 120.3(8) . .
C31 C22 C15 118.5(8) . .
C23 C22 C15 121.2(8) . .
C24 C23 C22 121.9(9) . .
C24 C23 C28 119.1(8) . .
C22 C23 C28 119.0(8) . .
C25 C24 C23 123.3(9) . .
C24 C25 C26 115.9(8) . .
C27 C26 C25 123.4(9) . .
C27 C26 Cl2 119.7(7) . .
C25 C26 Cl2 116.9(7) . .
C26 C27 C28 120.3(8) . .
C29 C28 C27 122.7(7) . .
C29 C28 C23 119.3(7) . .
C27 C28 C23 117.9(7) . .
C30 C29 C28 119.2(7) . .
C30 C29 C32 121.1(8) . .
C28 C29 C32 119.7(7) . .
C29 C30 C31 120.6(8) . .
C22 C31 O2 115.6(8) . .
C22 C31 C30 121.5(8) . .
O2 C31 C30 122.8(8) . .
C33 C32 C29 125.5(8) . .
C32 C33 C36 121.9(9) . .
N2 C34 C35 123.4(9) . .
C36 C35 C34 118.4(9) . .
C37 C36 C35 117.2(9) . .
C37 C36 C33 120.1(10) . .
C35 C36 C33 122.7(9) . .
C36 C37 C38 118.7(10) . .
N2 C38 C37 124.1(10) . .
N3 C39 O3 126.3(12) . .
O4 C42 N4 143(5) . .
O5 C45 N5 131.5(19) . .
O6 C48 N6 125.0(12) . .
N7 C51 C52 123.5(9) . .
C51 C52 C53 121.5(9) . .
C52 C53 C54 113.3(9) . .
C52 C53 C56 121.7(8) . .
C54 C53 C56 124.9(9) . .
C55 C54 C53 121.4(10) . .
C54 C55 N7 124.9(10) . .
C57 C56 C53 126.0(9) . .
C56 C57 C58 124.1(8) . .
C67 C58 C59 120.7(7) . .
C67 C58 C57 118.5(8) . .
C59 C58 C57 120.7(8) . .
C60 C59 C104 117.0(8) . .
C60 C59 C58 123.1(8) . .
C104 C59 C58 119.8(8) . .
C61 C60 C59 123.1(9) . .
C60 C61 C62 119.9(10) . .
C60 C61 Cl3 121.4(9) . .
C62 C61 Cl3 118.6(8) . .
C63 C62 C61 118.3(9) . .
C62 C63 C104 122.5(8) . .
C66 C65 C104 120.4(7) . .
C66 C65 C72 119.5(8) . .
C104 C65 C72 120.1(7) . .
O7 C66 C65 118.1(7) . .
O7 C66 C67 121.5(8) . .
C65 C66 C67 120.4(8) . .
C58 C67 C66 120.4(8) . .
O7 C68 C69 110.4(8) . .
O8 C71 C70 105.7(11) . .
C81 C72 C73 119.5(8) . .
C81 C72 C65 119.2(8) . .
C73 C72 C65 121.3(7) . .
C72 C73 C74 122.6(9) . .
C72 C73 C78 119.6(8) . .
C74 C73 C78 117.9(9) . .
C75 C74 C73 121.8(10) . .
C74 C75 C76 119.5(9) . .
C77 C76 C75 121.5(10) . .
C77 C76 Cl4 119.5(9) . .
C75 C76 Cl4 118.9(8) . .
C76 C77 C78 120.5(9) . .
C77 C78 C79 121.4(8) . .
C77 C78 C73 118.7(8) . .
C79 C78 C73 119.9(9) . .
C80 C79 C78 119.6(8) . .
C80 C79 C82 119.2(9) . .
C78 C79 C82 121.2(9) . .
C79 C80 C81 120.0(10) . .
O8 C81 C72 116.0(9) . .
O8 C81 C80 122.7(10) . .
C72 C81 C80 121.2(10) . .
C83 C82 C79 124.5(16) . .
C82 C83 C86 121(2) . .
N8 C84 C85 123(2) . .
C86 C85 C84 124(2) . .
C85 C86 C83 130.0(17) . .
C85 C86 C87 115.1(18) . .
C83 C86 C87 100(2) . .
C86 C87 C88 111(3) . .
C87 C88 N8 105(3) . .
O10 C89 N10 152(4) . .
O17 C92 N12 128.1(18) . .
N11 C95 O11 110(3) . .
O9 C98 N9 122.8(13) . .
O16 C101 N13 90.1(18) . .
C63 C104 C59 119.2(8) . .
C63 C104 C65 122.6(8) . .
C59 C104 C65 118.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.282(13) .
Cd1 O4 2.281(11) .
Cd1 N1 2.320(8) .
Cd1 N2 2.321(9) 1_664
Cd1 O3 2.329(11) .
Cd1 O6 2.343(9) .
Cd2 O11 2.230(14) .
Cd2 N7 2.256(9) .
Cd2 O10 2.288(10) .
Cd2 N8 2.302(10) 1_446
Cd2 O9 2.340(8) .
Cd2 O12 2.401(11) .
Cl1 C11 1.765(13) .
Cl2 C26 1.753(10) .
Cl3 C61 1.744(11) .
Cl4 C76 1.753(11) .
Cl5 O14 1.409(10) .
Cl5 O12 1.433(11) .
Cl5 O15 1.422(11) .
Cl5 O13 1.455(11) .
Cl6 O22 1.380(9) .
Cl6 O19 1.404(12) .
Cl6 O20 1.411(10) .
Cl6 O21 1.440(11) .
Cl7 O23 1.267(11) .
Cl7 O25 1.399(10) .
Cl7 O26 1.419(10) .
Cl7 O24 1.444(15) .
Cl8 O28 1.09(4) .
Cl8 O29 1.25(3) .
Cl8 O27 1.31(4) .
Cl8 O30 1.521(18) .
Cl9 O31 1.13(5) .
Cl9 O32 1.39(4) .
Cl9 O33 1.56(3) .
Cl9 O34 1.67(5) .
O1 C16 1.398(10) .
O1 C18 1.430(11) .
O2 C31 1.376(11) .
O2 C21 1.405(13) .
O3 C39 1.268(15) .
O4 C42 1.00(4) .
O5 C45 1.22(3) .
O6 C48 1.198(15) .
O7 C66 1.368(11) .
O7 C68 1.431(12) .
O8 C81 1.362(13) .
O8 C71 1.455(14) .
O9 C98 1.263(17) .
O10 C89 1.01(3) .
O11 C95 1.76(4) .
O16 C101 1.51(5) .
O17 C92 1.17(2) .
N1 C5 1.282(15) .
N1 C1 1.299(16) .
N2 C38 1.299(14) .
N2 C34 1.300(14) .
N2 Cd1 2.321(9) 1_446
N3 C39 1.270(17) .
N3 C40 1.48(2) .
N3 C41 1.487(18) .
N4 C44 1.36(2) .
N4 C42 1.52(4) .
N4 C43 1.68(5) .
N5 C45 1.25(3) .
N5 C47 1.53(3) .
N5 C46 1.50(3) .
N6 C48 1.335(17) .
N6 C49 1.426(16) .
N6 C50 1.428(16) .
N7 C51 1.335(14) .
N7 C55 1.361(14) .
N8 C84 1.29(3) .
N8 C88 1.81(4) .
N8 Cd2 2.302(10) 1_664
N9 C98 1.344(16) .
N9 C99 1.384(19) .
N9 C100 1.47(2) .
N10 C89 1.33(2) .
N10 C90 1.40(3) .
N10 C91 1.44(2) .
N11 C97 1.26(6) .
N11 C95 1.69(5) .
N11 C96 1.86(7) .
N12 C92 1.38(2) .
N12 C93 1.44(2) .
N12 C94 1.489(18) .
N13 C102 1.529(17) .
N13 C101 1.552(17) .
N13 C103 1.641(18) .
C1 C2 1.392(19) .
C2 C3 1.369(19) .
C3 C4 1.404(16) .
C3 C6 1.460(13) .
C4 C5 1.405(17) .
C6 C7 1.337(13) .
C7 C8 1.474(12) .
C8 C17 1.357(12) .
C8 C9 1.436(13) .
C9 C10 1.419(14) .
C9 C14 1.451(12) .
C10 C11 1.401(17) .
C11 C12 1.402(18) .
C12 C13 1.344(16) .
C13 C14 1.424(14) .
C14 C15 1.381(12) .
C15 C16 1.402(12) .
C15 C22 1.532(12) .
C16 C17 1.414(12) .
C18 C19 1.486(13) .
C20 C21 1.471(16) .
C22 C31 1.347(14) .
C22 C23 1.419(13) .
C23 C24 1.412(13) .
C23 C28 1.434(12) .
C24 C25 1.388(14) .
C25 C26 1.435(13) .
C26 C27 1.362(13) .
C27 C28 1.432(13) .
C28 C29 1.419(12) .
C29 C30 1.387(12) .
C29 C32 1.481(12) .
C30 C31 1.407(12) .
C32 C33 1.360(14) .
C33 C36 1.479(13) .
C34 C35 1.412(13) .
C35 C36 1.396(15) .
C36 C37 1.381(14) .
C37 C38 1.401(13) .
C51 C52 1.395(13) .
C52 C53 1.394(13) .
C53 C54 1.432(14) .
C53 C56 1.429(13) .
C54 C55 1.336(16) .
C56 C57 1.363(13) .
C57 C58 1.485(12) .
C58 C67 1.385(13) .
C58 C59 1.428(12) .
C59 C60 1.409(14) .
C59 C104 1.439(12) .
C60 C61 1.361(15) .
C61 C62 1.419(15) .
C62 C63 1.389(14) .
C63 C104 1.387(12) .
C65 C66 1.398(12) .
C65 C104 1.445(13) .
C65 C72 1.519(12) .
C66 C67 1.424(12) .
C68 C69 1.493(17) .
C70 C71 1.52(2) .
C72 C81 1.386(14) .
C72 C73 1.408(13) .
C73 C74 1.429(14) .
C73 C78 1.428(13) .
C74 C75 1.334(14) .
C75 C76 1.414(15) .
C76 C77 1.345(15) .
C77 C78 1.415(15) .
C78 C79 1.419(14) .
C79 C80 1.387(15) .
C79 C82 1.493(14) .
C80 C81 1.416(16) .
C82 C83 1.30(3) .
C83 C86 1.51(3) .
C84 C85 1.388(19) .
C85 C86 1.24(2) .
C86 C87 1.69(4) .
C87 C88 1.70(5) .
