#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:11:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179618 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/82/4508238.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_4508238
loop_
_publ_author_name
'Chen, Da-Shu'
'Sun, Li-Bo'
'Liang, Zhi-Qiang'
'Shao, Kui-Zhan'
'Wang, Chun-Gang'
'Su, Zhong-Min'
'Xing, Hong-Zhu'
_publ_section_title
;
 Conformational Supramolecular Isomerism in Two-Dimensional Fluorescent
 Coordination Polymers Based on Flexible Tetracarboxylate Ligand
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4092
_journal_paper_doi               10.1021/cg400913f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C70 H96 Cd2 N7 O22'
_chemical_formula_weight         1612.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.597(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.392(3)
_cell_length_b                   10.296(2)
_cell_length_c                   25.544(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      1.75
_cell_volume                     3680.8(12)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18752
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stripe-shaped
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                3724
_reflns_number_total             6613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400913f_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'p 21/c'
_cod_database_code               4508238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 1.35551(4) -0.32726(5) 0.36656(2) 0.03387(17) Uani 1 1 d .
O1 O 1.3694(4) -0.0901(5) 0.37423(19) 0.0543(15) Uani 1 1 d .
O2 O 1.3044(3) -0.1816(4) 0.28959(19) 0.0465(12) Uani 1 1 d .
N1 N 1.1314(4) 0.1765(6) 0.1497(2) 0.0365(13) Uani 1 1 d .
O3 O 1.3642(4) 0.4024(5) 0.3851(2) 0.0608(16) Uani 1 1 d .
C1 C 1.3242(5) -0.0823(7) 0.3210(3) 0.0400(18) Uani 1 1 d .
C2 C 1.2319(5) 0.0565(6) 0.2352(3) 0.0350(17) Uani 1 1 d .
H2 H 1.2144 -0.0201 0.2141 0.042 Uiso 1 1 calc R
C3 C 1.2909(5) 0.0490(7) 0.2931(3) 0.0345(17) Uani 1 1 d .
C4 C 1.3204(5) 0.1627(7) 0.3255(3) 0.0382(16) Uani 1 1 d .
H4 H 1.3595 0.1590 0.3648 0.046 Uiso 1 1 calc R
C5 C 1.2901(5) 0.2820(6) 0.2979(3) 0.0346(17) Uani 1 1 d .
C6 C 1.2305(4) 0.2866(6) 0.2403(3) 0.0311(16) Uani 1 1 d .
H6 H 1.2115 0.3670 0.2227 0.037 Uiso 1 1 calc R
C7 C 1.1972(4) 0.1732(7) 0.2071(3) 0.0298(14) Uani 1 1 d .
C8 C 1.3237(5) 0.4066(7) 0.3314(3) 0.0403(18) Uani 1 1 d .
C9 C 1.0997(5) 0.2997(7) 0.1191(3) 0.046(2) Uani 1 1 d .
H9A H 1.1402 0.3218 0.0998 0.055 Uiso 1 1 calc R
H9B H 1.1057 0.3680 0.1466 0.055 Uiso 1 1 calc R
C10 C 0.9970(5) 0.2909(7) 0.0754(3) 0.0390(18) Uani 1 1 d .
C11 C 0.9713(5) 0.3227(8) 0.0174(3) 0.055(2) Uani 1 1 d .
H11 H 1.0177 0.3487 0.0052 0.065 Uiso 1 1 calc R
C12 C 0.8767(6) 0.3151(10) -0.0214(3) 0.070(3) Uani 1 1 d .
H12 H 0.8594 0.3367 -0.0598 0.084 Uiso 1 1 calc R
C13 C 0.8071(5) 0.2754(8) -0.0033(3) 0.056(2) Uani 1 1 d .
H13 H 0.7438 0.2680 -0.0299 0.067 Uiso 1 1 calc R
C14 C 0.9258(5) 0.2533(7) 0.0920(3) 0.0417(18) Uani 1 1 d .
H14 H 0.9424 0.2315 0.1303 0.050 Uiso 1 1 calc R
C15 C 0.8314(5) 0.2470(7) 0.0536(3) 0.0429(18) Uani 1 1 d .
C16 C 0.7590(6) 0.2062(7) 0.0765(4) 0.057(2) Uani 1 1 d .
C17 C 1.1214(5) 0.0664(7) 0.1108(3) 0.0430(19) Uani 1 1 d .
H17A H 1.0551 0.0598 0.0834 0.052 Uiso 1 1 calc R
H17B H 1.1379 -0.0131 0.1332 0.052 Uiso 1 1 calc R
C18 C 1.1833(5) 0.0783(7) 0.0783(3) 0.0378(17) Uani 1 1 d .
C19 C 1.1448(5) 0.0635(7) 0.0187(3) 0.048(2) Uani 1 1 d .
H19 H 1.0800 0.0453 -0.0010 0.058 Uiso 1 1 calc R
C20 C 1.2813(5) 0.1043(7) 0.1067(3) 0.0387(17) Uani 1 1 d .
H20 H 1.3088 0.1131 0.1466 0.046 Uiso 1 1 calc R
C21 C 1.3379(5) 0.1172(7) 0.0771(3) 0.0394(17) Uani 1 1 d .
C22 C 1.2966(5) 0.1007(8) 0.0174(3) 0.050(2) Uani 1 1 d .
H22 H 1.3344 0.1070 -0.0030 0.059 Uiso 1 1 calc R
C23 C 1.1996(5) 0.0750(8) -0.0118(3) 0.055(2) Uani 1 1 d .
H23 H 1.1720 0.0656 -0.0516 0.066 Uiso 1 1 calc R
C24 C 1.4449(5) 0.1433(7) 0.1093(3) 0.0462(19) Uani 1 1 d .
C25 C -0.3717(9) 0.2369(11) -0.1862(6) 0.124(5) Uani 1 1 d .
H25A H -0.3541 0.1616 -0.2025 0.149 Uiso 1 1 calc R
H25B H -0.3241 0.2468 -0.1470 0.149 Uiso 1 1 calc R
C26 C -0.4511(13) 0.2152(17) -0.1850(8) 0.209(8) Uani 1 1 d U
H26A H -0.4461 0.1404 -0.1614 0.313 Uiso 1 1 calc R
H26B H -0.4982 0.1992 -0.2233 0.313 Uiso 1 1 calc R
H26C H -0.4698 0.2892 -0.1692 0.313 Uiso 1 1 calc R
C27 C -0.4001(9) 0.4804(11) -0.2040(4) 0.102(4) Uani 1 1 d .
H27A H -0.3970 0.5477 -0.2297 0.122 Uiso 1 1 calc R
H27B H -0.4666 0.4712 -0.2107 0.122 Uiso 1 1 calc R
C28 C -0.3519(11) 0.5206(18) -0.1506(7) 0.194(7) Uani 1 1 d U
H28A H -0.3782 0.6013 -0.1451 0.292 Uiso 1 1 calc R
H28B H -0.2861 0.5329 -0.1434 0.292 Uiso 1 1 calc R
H28C H -0.3563 0.4567 -0.1244 0.292 Uiso 1 1 calc R
C29 C -0.1246(6) 0.3326(9) -0.2063(3) 0.059(2) Uani 1 1 d .
H29 H -0.1618 0.3362 -0.2458 0.070 Uiso 1 1 calc R
C30 C 0.0212(8) 0.2791(15) -0.1292(5) 0.124(5) Uani 1 1 d .
H30A H -0.0185 0.2884 -0.1082 0.149 Uiso 1 1 calc R
H30B H 0.0483 0.1924 -0.1219 0.149 Uiso 1 1 calc R
C31 C 0.0966(11) 0.3713(14) -0.1079(6) 0.167(7) Uani 1 1 d .
H31A H 0.1349 0.3552 -0.0678 0.250 Uiso 1 1 calc R
H31B H 0.0702 0.4573 -0.1127 0.250 Uiso 1 1 calc R
H31C H 0.1355 0.3639 -0.1290 0.250 Uiso 1 1 calc R
C32 C -0.0023(8) 0.2490(11) -0.2316(4) 0.088(3) Uani 1 1 d .
H32A H 0.0583 0.2916 -0.2230 0.106 Uiso 1 1 calc R
H32B H -0.0466 0.2771 -0.2696 0.106 Uiso 1 1 calc R
C33 C 0.0118(10) 0.1055(13) -0.2333(7) 0.181(7) Uani 1 1 d .
H33A H 0.0359 0.0861 -0.2616 0.272 Uiso 1 1 calc R
H33B H -0.0481 0.0620 -0.2433 0.272 Uiso 1 1 calc R
H33C H 0.0568 0.0763 -0.1962 0.272 Uiso 1 1 calc R
C34 C 1.4258(14) 0.082(2) 0.4942(9) 0.130(9) Uani 0.610(18) 1 d PDU
C34' C 1.434(2) -0.022(4) 0.5230(13) 0.130(9) Uani 0.390(18) 1 d PDU
C35 C 1.357(2) 0.047(2) 0.5149(19) 0.163(12) Uani 0.610(18) 1 d PDU
C35' C 1.366(4) 0.077(4) 0.492(3) 0.163(12) Uani 0.390(18) 1 d PD
O4 O 1.3071(3) 0.5098(4) 0.30277(19) 0.0453(13) Uani 1 1 d .
O7 O 1.4793(3) 0.1535(6) 0.1619(2) 0.0646(16) Uani 1 1 d .
O5 O 0.7879(4) 0.1867(6) 0.1290(3) 0.0714(17) Uani 1 1 d .
O6 O 0.6729(4) 0.1997(6) 0.0416(3) 0.0718(18) Uani 1 1 d .
O8 O 1.4899(3) 0.1520(5) 0.0775(2) 0.0513(13) Uani 1 1 d .
O9 O -0.1632(4) 0.3665(6) -0.1746(2) 0.0740(18) Uani 1 1 d .
N2 N -0.3683(5) 0.3556(6) -0.2203(3) 0.0569(18) Uani 1 1 d .
H2A H -0.3078 0.3657 -0.2164 0.068 Uiso 1 1 calc R
H2B H -0.4049 0.3402 -0.2577 0.068 Uiso 1 1 calc R
N3 N -0.0380(5) 0.2927(7) -0.1900(3) 0.063(2) Uani 1 1 d .
N4 N 1.5000 0.0000 0.5000 0.150(7) Uani 1 2 d SD
O11 O 0.5115(7) 0.0476(9) -0.0140(4) 0.124(4) Uani 1 1 d .
O10 O 0.5275(10) 0.2599(14) -0.0540(6) 0.240(6) Uani 1 1 d U
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'
Cd Cd -0.8075 1.2024 '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'
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
O8 Cd1 O4 109.83(18) 2_845 1_545
O8 Cd1 O5 141.5(2) 2_845 2_745
O4 Cd1 O5 92.7(2) 1_545 2_745
O8 Cd1 O2 119.97(18) 2_845 .
O4 Cd1 O2 88.57(16) 1_545 .
O5 Cd1 O2 90.4(2) 2_745 .
O8 Cd1 O1 90.57(18) 2_845 .
O4 Cd1 O1 142.74(16) 1_545 .
O5 Cd1 O1 89.3(2) 2_745 .
O2 Cd1 O1 54.20(15) . .
O8 Cd1 O6 88.12(18) 2_845 2_745
O4 Cd1 O6 127.79(18) 1_545 2_745
O5 Cd1 O6 53.71(19) 2_745 2_745
O2 Cd1 O6 124.95(18) . 2_745
O1 Cd1 O6 82.06(18) . 2_745
O8 Cd1 C16 115.2(2) 2_845 2_745
O4 Cd1 C16 112.9(2) 1_545 2_745
O5 Cd1 C16 26.7(2) 2_745 2_745
O2 Cd1 C16 107.5(2) . 2_745
O1 Cd1 C16 83.5(2) . 2_745
O6 Cd1 C16 27.1(2) 2_745 2_745
O8 Cd1 C1 108.3(2) 2_845 .
O4 Cd1 C1 115.8(2) 1_545 .
O5 Cd1 C1 87.7(2) 2_745 .
O2 Cd1 C1 27.24(17) . .
O1 Cd1 C1 27.11(17) . .
O6 Cd1 C1 102.8(2) 2_745 .
C16 Cd1 C1 94.1(2) 2_745 .
O8 Cd1 O3 80.43(17) 2_845 1_545
O4 Cd1 O3 50.23(15) 1_545 1_545
O5 Cd1 O3 91.9(2) 2_745 1_545
O2 Cd1 O3 138.80(15) . 1_545
O1 Cd1 O3 166.91(14) . 1_545
O6 Cd1 O3 88.12(17) 2_745 1_545
C16 Cd1 O3 91.75(19) 2_745 1_545
C1 Cd1 O3 165.97(19) . 1_545
O8 Cd1 C8 96.2(2) 2_845 1_545
O4 Cd1 C8 24.85(17) 1_545 1_545
O5 Cd1 C8 91.9(2) 2_745 1_545
O2 Cd1 C8 113.42(19) . 1_545
O1 Cd1 C8 167.58(19) . 1_545
O6 Cd1 C8 108.5(2) 2_745 1_545
C16 Cd1 C8 102.9(2) 2_745 1_545
C1 Cd1 C8 140.6(2) . 1_545
O3 Cd1 C8 25.40(16) 1_545 1_545
C1 O1 Cd1 89.2(4) . .
C1 O2 Cd1 94.5(4) . .
C7 N1 C9 121.2(6) . .
C7 N1 C17 121.1(5) . .
C9 N1 C17 113.0(5) . .
C8 O3 Cd1 79.3(4) . 1_565
O1 C1 O2 121.4(7) . .
O1 C1 C3 119.7(6) . .
O2 C1 C3 118.8(6) . .
O1 C1 Cd1 63.7(4) . .
O2 C1 Cd1 58.3(3) . .
C3 C1 Cd1 171.3(5) . .
C3 C2 C7 123.0(6) . .
C2 C3 C4 119.7(6) . .
C2 C3 C1 119.8(6) . .
C4 C3 C1 120.4(6) . .
C3 C4 C5 118.7(6) . .
C6 C5 C4 120.4(6) . .
C6 C5 C8 119.8(6) . .
C4 C5 C8 119.8(6) . .
C5 C6 C7 122.0(6) . .
C2 C7 N1 121.4(6) . .
C2 C7 C6 116.1(5) . .
N1 C7 C6 122.5(6) . .
O3 C8 O4 123.9(7) . .
O3 C8 C5 119.3(7) . .
O4 C8 C5 116.8(6) . .
O3 C8 Cd1 75.3(4) . 1_565
O4 C8 Cd1 48.6(3) . 1_565
C5 C8 Cd1 164.9(5) . 1_565
N1 C9 C10 110.9(6) . .
C14 C10 C11 118.5(6) . .
C14 C10 C9 120.5(6) . .
C11 C10 C9 121.0(7) . .
C12 C11 C10 119.7(7) . .
C11 C12 C13 120.2(7) . .
C15 C13 C12 120.4(7) . .
C15 C14 C10 122.0(6) . .
C13 C15 C14 119.1(7) . .
C13 C15 C16 123.2(7) . .
C14 C15 C16 117.7(7) . .
O5 C16 O6 123.8(8) . .
O5 C16 C15 118.2(7) . .
O6 C16 C15 117.9(8) . .
O5 C16 Cd1 54.8(4) . 2_755
O6 C16 Cd1 69.3(5) . 2_755
C15 C16 Cd1 168.4(6) . 2_755
N1 C17 C18 113.4(5) . .
C19 C18 C20 117.7(7) . .
C19 C18 C17 120.9(6) . .
C20 C18 C17 121.3(6) . .
C23 C19 C18 121.9(7) . .
C21 C20 C18 121.6(6) . .
C20 C21 C22 118.9(6) . .
C20 C21 C24 120.6(6) . .
C22 C21 C24 120.5(7) . .
C23 C22 C21 120.5(7) . .
C19 C23 C22 119.4(7) . .
O7 C24 O8 126.3(7) . .
O7 C24 C21 118.8(7) . .
O8 C24 C21 114.9(7) . .
C26 C25 N2 115.2(13) . .
C28 C27 N2 116.6(12) . .
O9 C29 N3 126.3(7) . .
C31 C30 N3 113.3(12) . .
N3 C32 C33 115.5(9) . .
C35' C34 C34' 81(2) . .
C35' C34 N4 139(4) . .
C34' C34 N4 62.9(15) . .
C35' C34 C35 27(5) . .
C34' C34 C35 59.1(19) . .
N4 C34 C35 121.7(19) . .
C34 C34' C35 66(2) . .
C34 C34' N4 62.3(14) . .
C35 C34' N4 128(3) . .
C34 C34' C35' 38(2) . .
C35 C34' C35' 30(3) . .
N4 C34' C35' 98(3) . .
C35' C35 C34' 84(4) . .
C35' C35 C34 34(4) . .
C34' C35 C34 55.1(16) . .
C35 C35' C34 120(8) . .
C35 C35' C34' 66(4) . .
C34 C35' C34' 60(3) . .
C8 O4 Cd1 106.5(4) . 1_565
C16 O5 Cd1 98.5(5) . 2_755
C16 O6 Cd1 83.5(5) . 2_755
C24 O8 Cd1 108.6(4) . 2_855
C27 N2 C25 116.1(7) . .
C29 N3 C30 119.0(8) . .
C29 N3 C32 121.1(7) . .
C30 N3 C32 119.6(8) . .
C34 N4 C34 180.0(18) . 3_856
C34 N4 C34' 54.8(19) . .
C34 N4 C34' 125.2(19) 3_856 .
C34 N4 C34' 125.2(19) . 3_856
C34 N4 C34' 54.8(19) 3_856 3_856
C34' N4 C34' 180.0(18) . 3_856
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.218(5) 2_845
Cd1 O4 2.239(4) 1_545
Cd1 O5 2.260(5) 2_745
Cd1 O2 2.334(5) .
Cd1 O1 2.452(5) .
Cd1 O6 2.575(6) 2_745
Cd1 C16 2.735(9) 2_745
Cd1 C1 2.735(7) .
Cd1 O3 2.817(5) 1_545
Cd1 C8 2.861(7) 1_545
O1 C1 1.246(8) .
O2 C1 1.256(8) .
N1 C7 1.393(7) .
N1 C9 1.463(8) .
N1 C17 1.472(8) .
O3 C8 1.249(8) .
O3 Cd1 2.817(5) 1_565
C1 C3 1.514(9) .
C2 C3 1.378(8) .
C2 C7 1.388(9) .
C3 C4 1.396(9) .
C4 C5 1.397(9) .
C5 C6 1.372(9) .
C5 C8 1.510(9) .
C6 C7 1.409(8) .
C8 O4 1.254(8) .
C8 Cd1 2.861(7) 1_565
C9 C10 1.512(9) .
C10 C14 1.384(9) .
C10 C11 1.403(9) .
C11 C12 1.381(10) .
C12 C13 1.394(10) .
C13 C15 1.373(9) .
C14 C15 1.376(9) .
C15 C16 1.517(10) .
C16 O5 1.242(10) .
C16 O6 1.254(9) .
C16 Cd1 2.735(9) 2_755
C17 C18 1.508(9) .
C18 C19 1.392(9) .
C18 C20 1.401(8) .
C19 C23 1.370(10) .
C20 C21 1.377(9) .
C21 C22 1.397(9) .
C21 C24 1.527(9) .
C22 C23 1.390(9) .
C24 O7 1.226(8) .
C24 O8 1.270(8) .
C25 C26 1.257(17) .
C25 N2 1.513(12) .
C27 C28 1.319(15) .
C27 N2 1.495(11) .
C29 O9 1.238(8) .
C29 N3 1.288(9) .
C30 C31 1.421(15) .
C30 N3 1.443(11) .
C32 N3 1.456(10) .
C32 C33 1.496(15) .
C34 C35' 0.90(5) .
C34 C34' 1.27(4) .
C34 N4 1.375(17) .
C34 C35 1.411(17) .
C34' C35 1.33(4) .
C34' N4 1.383(19) .
C34' C35' 1.44(2) .
C35 C35' 0.73(6) .
O4 Cd1 2.239(4) 1_565
O5 Cd1 2.260(5) 2_755
O6 Cd1 2.575(6) 2_755
O8 Cd1 2.218(5) 2_855
N4 C34 1.375(17) 3_856
N4 C34' 1.383(19) 3_856
O11 O11 1.345(16) 3_655
