#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180341 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201063.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_7201063
loop_
_publ_author_name
'Cao, Xin-Yi'
'Yao, Yuan-Gen'
'Qin, Ye-Yan'
'Lin, Qi-Pu'
'Li, Zhao-Ji'
'Cheng, Jian-Kai'
'Zhang, Rui-Bo'
_publ_section_title
;
 Trapping in situ scission products of C--O ester bonds by unique
 coordination supramolecular architectures
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1815
_journal_paper_doi               10.1039/b904387j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C80 H58 Cd2 N4 O17'
_chemical_formula_weight         1572.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           30
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2bc'
_symmetry_space_group_name_H-M   'P n c 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.264(3)
_cell_length_b                   28.899(6)
_cell_length_c                   9.6755(19)
_cell_measurement_reflns_used    7471
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4794
_cell_measurement_theta_min      2.6793
_cell_volume                     3429.2(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 none
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25538
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.03
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.068
_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       0.0046(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7732
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0678P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                6421
_reflns_number_total             7732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904387j.txt
_cod_data_source_block           2_R2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_H-M      Pnc2
_cod_database_code               7201063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y+1/2, z+1/2'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.154488(19) 0.973655(8) 0.49939(6) 0.04541(11) Uani 1 1 d . . .
O1 O 0.8526(3) 0.52721(11) 0.8374(4) 0.0622(9) Uani 1 1 d . . .
O1W O 1.5000 0.5000 -0.2351(11) 0.167(4) Uani 1 2 d SD . .
H1W H 1.5452(7) 0.4867(3) -0.180(2) 0.250 Uiso 1 1 d D . .
O2 O 0.3115(4) 0.94603(13) 0.3608(4) 0.0841(10) Uani 1 1 d U . .
O3 O 0.9864(3) 0.55704(11) 0.9624(3) 0.0606(8) Uani 1 1 d . . .
O4 O 0.2280(2) 0.89901(10) 0.5012(5) 0.0739(8) Uani 1 1 d U . .
O5 O 0.6082(3) 0.77009(12) 0.2699(5) 0.0799(12) Uani 1 1 d . . .
O6 O 0.9066(3) 0.71794(11) 0.5225(5) 0.0779(11) Uani 1 1 d . . .
O7 O 1.1588(5) 0.6683(3) 0.1619(9) 0.149(2) Uani 1 1 d U . .
O8 O 1.3230(7) 0.6172(4) 0.2624(12) 0.183(3) Uani 1 1 d U . .
N1 N 0.2887(3) 1.01669(13) 0.6186(4) 0.0537(9) Uani 1 1 d . . .
N2 N 0.1248(3) 0.96726(12) 0.7371(4) 0.0493(8) Uani 1 1 d . . .
C1 C 0.3019(4) 0.90691(18) 0.4141(5) 0.0638(11) Uani 1 1 d U . .
C2 C 0.3807(4) 0.87035(15) 0.3773(5) 0.0540(10) Uani 1 1 d . . .
C3 C 0.4712(4) 0.88043(16) 0.2948(6) 0.0649(12) Uani 1 1 d . . .
H3A H 0.4818 0.9104 0.2623 0.078 Uiso 1 1 calc R . .
C4 C 0.5456(4) 0.84578(16) 0.2609(6) 0.0711(14) Uani 1 1 d . . .
H4A H 0.6055 0.8526 0.2056 0.085 Uiso 1 1 calc R . .
C5 C 0.5306(4) 0.80125(16) 0.3095(5) 0.0596(11) Uani 1 1 d . . .
C6 C 0.4417(4) 0.79079(17) 0.3901(6) 0.0712(14) Uani 1 1 d . . .
H6A H 0.4309 0.7607 0.4216 0.085 Uiso 1 1 calc R . .
C7 C 0.3689(4) 0.82516(18) 0.4238(6) 0.0662(13) Uani 1 1 d . . .
H7A H 0.3096 0.8179 0.4797 0.079 Uiso 1 1 calc R . .
C8 C 0.5931(5) 0.72246(18) 0.3112(7) 0.0767(16) Uani 1 1 d . . .
H8A H 0.5264 0.7100 0.2724 0.092 Uiso 1 1 calc R . .
H8B H 0.5899 0.7198 0.4111 0.092 Uiso 1 1 calc R . .
C9 C 0.6927(5) 0.69709(16) 0.2540(5) 0.0633(12) Uani 1 1 d . . .
C10 C 0.7952(4) 0.70091(15) 0.3173(5) 0.0601(12) Uani 1 1 d . . .
C11 C 0.8830(5) 0.67830(18) 0.2577(6) 0.0709(13) Uani 1 1 d . . .
H11A H 0.9513 0.6799 0.2992 0.085 Uiso 1 1 calc R . .
C12 C 0.8696(5) 0.65315(19) 0.1358(6) 0.0765(16) Uani 1 1 d . . .
H12A H 0.9293 0.6383 0.0963 0.092 Uiso 1 1 calc R . .
C13 C 0.7704(6) 0.65004(19) 0.0742(6) 0.0797(16) Uani 1 1 d . . .
H13A H 0.7627 0.6339 -0.0083 0.096 Uiso 1 1 calc R . .
C14 C 0.6806(5) 0.6710(2) 0.1349(7) 0.0760(15) Uani 1 1 d . . .
H14A H 0.6119 0.6676 0.0953 0.091 Uiso 1 1 calc R . .
C15 C 0.8121(6) 0.72975(19) 0.4461(6) 0.0791(16) Uani 1 1 d . . .
H15A H 0.8168 0.7621 0.4196 0.095 Uiso 1 1 calc R . .
H15B H 0.7489 0.7263 0.5054 0.095 Uiso 1 1 calc R . .
C16 C 0.9043(4) 0.67877(15) 0.6038(5) 0.0590(11) Uani 1 1 d . . .
C17 C 0.8232(4) 0.64577(18) 0.5979(5) 0.0600(12) Uani 1 1 d . . .
H17A H 0.7639 0.6497 0.5392 0.072 Uiso 1 1 calc R . .
C18 C 0.9911(5) 0.67335(18) 0.6940(5) 0.0710(14) Uani 1 1 d . . .
H18A H 1.0457 0.6956 0.6981 0.085 Uiso 1 1 calc R . .
C19 C 0.8309(3) 0.60658(18) 0.6806(5) 0.0545(11) Uani 1 1 d . . .
H19A H 0.7775 0.5838 0.6742 0.065 Uiso 1 1 calc R . .
C20 C 0.9964(4) 0.63450(17) 0.7786(5) 0.0612(11) Uani 1 1 d . . .
H20A H 1.0543 0.6312 0.8399 0.073 Uiso 1 1 calc R . .
C21 C 0.9165(3) 0.60071(15) 0.7726(4) 0.0472(9) Uani 1 1 d . . .
C22 C 0.9207(4) 0.55853(15) 0.8626(4) 0.0493(9) Uani 1 1 d . . .
C23 C 0.3676(5) 1.0408(2) 0.5606(6) 0.0715(14) Uani 1 1 d . . .
H23A H 0.3681 1.0438 0.4649 0.086 Uiso 1 1 calc R . .
C24 C 0.4499(5) 1.0619(2) 0.6362(7) 0.0854(18) Uani 1 1 d . . .
H24A H 0.5035 1.0791 0.5916 0.103 Uiso 1 1 calc R . .
C25 C 0.4514(4) 1.0572(2) 0.7770(7) 0.0769(15) Uani 1 1 d . . .
H25A H 0.5069 1.0705 0.8290 0.092 Uiso 1 1 calc R . .
C26 C 0.3688(4) 1.03207(17) 0.8410(6) 0.0586(11) Uani 1 1 d . . .
C27 C 0.3662(4) 1.02391(18) 0.9870(12) 0.0721(16) Uani 1 1 d . . .
H27A H 0.4204 1.0366 1.0425 0.087 Uiso 1 1 calc R . .
C28 C 0.2882(5) 0.9986(2) 1.0450(5) 0.0761(15) Uani 1 1 d . . .
H28A H 0.2894 0.9938 1.1400 0.091 Uiso 1 1 calc R . .
C29 C 0.2026(4) 0.97849(17) 0.9648(4) 0.0604(13) Uani 1 1 d . . .
C30 C 0.1184(5) 0.9522(2) 1.0177(7) 0.0851(16) Uani 1 1 d . . .
H30A H 0.1158 0.9467 1.1124 0.102 Uiso 1 1 calc R . .
C31 C 0.0392(5) 0.9342(2) 0.9354(6) 0.0832(17) Uani 1 1 d . . .
H31A H -0.0179 0.9170 0.9726 0.100 Uiso 1 1 calc R . .
C32 C 0.0461(4) 0.94212(18) 0.7931(5) 0.0646(12) Uani 1 1 d . . .
H32A H -0.0065 0.9293 0.7356 0.078 Uiso 1 1 calc R . .
C33 C 0.2019(4) 0.98536(14) 0.8195(4) 0.0466(9) Uani 1 1 d . . .
C34 C 0.2881(3) 1.01221(14) 0.7576(4) 0.0471(9) Uani 1 1 d . . .
C35 C 1.2056(8) 0.6767(4) 0.2850(10) 0.1149(19) Uani 1 1 d U . .
C36 C 1.1690(7) 0.7141(3) 0.3655(11) 0.117(2) Uani 1 1 d U . .
H36A H 1.1166 0.7346 0.3333 0.141 Uiso 1 1 calc R . .
C37 C 1.2168(10) 0.7188(4) 0.4998(14) 0.147(3) Uani 1 1 d U . .
H37A H 1.1962 0.7427 0.5584 0.176 Uiso 1 1 calc R . .
C38 C 1.2956(12) 0.6862(5) 0.5410(11) 0.157(4) Uani 1 1 d U . .
H38A H 1.3258 0.6885 0.6289 0.188 Uiso 1 1 calc R . .
C39 C 1.3276(9) 0.6528(5) 0.4591(11) 0.152(4) Uani 1 1 d U . .
H39A H 1.3806 0.6319 0.4880 0.182 Uiso 1 1 calc R . .
C40 C 1.2823(8) 0.6491(4) 0.3315(9) 0.117(2) 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
_geom_angle_publ_flag
O1 Cd1 O3 97.26(12) 3_654 4_464 ?
O1 Cd1 N2 138.55(13) 3_654 . ?
O3 Cd1 N2 89.03(12) 4_464 . ?
O1 Cd1 O4 131.92(15) 3_654 . ?
O3 Cd1 O4 89.48(12) 4_464 . ?
N2 Cd1 O4 88.85(15) . . ?
O1 Cd1 N1 90.28(13) 3_654 . ?
O3 Cd1 N1 156.06(12) 4_464 . ?
N2 Cd1 N1 70.71(13) . . ?
O4 Cd1 N1 102.31(13) . . ?
O1 Cd1 O2 82.64(13) 3_654 . ?
O3 Cd1 O2 119.59(14) 4_464 . ?
N2 Cd1 O2 128.92(14) . . ?
O4 Cd1 O2 53.64(13) . . ?
N1 Cd1 O2 83.82(15) . . ?
O1 Cd1 C1 107.62(15) 3_654 . ?
O3 Cd1 C1 105.86(14) 4_464 . ?
N2 Cd1 C1 109.87(14) . . ?
O4 Cd1 C1 26.85(14) . . ?
N1 Cd1 C1 93.29(15) . . ?
O2 Cd1 C1 26.79(14) . . ?
C22 O1 Cd1 113.2(3) . 3_645 ?
C1 O2 Cd1 89.7(3) . . ?
C22 O3 Cd1 135.6(3) . 4_665 ?
C1 O4 Cd1 96.0(3) . . ?
C5 O5 C8 117.5(4) . . ?
C16 O6 C15 118.6(4) . . ?
C23 N1 C34 118.6(5) . . ?
C23 N1 Cd1 125.6(4) . . ?
C34 N1 Cd1 115.6(3) . . ?
C32 N2 C33 118.9(4) . . ?
C32 N2 Cd1 124.1(3) . . ?
C33 N2 Cd1 116.4(3) . . ?
O2 C1 O4 120.6(4) . . ?
O2 C1 C2 119.1(5) . . ?
O4 C1 C2 120.2(5) . . ?
O2 C1 Cd1 63.5(3) . . ?
O4 C1 Cd1 57.1(2) . . ?
C2 C1 Cd1 176.6(4) . . ?
C7 C2 C3 117.7(4) . . ?
C7 C2 C1 121.8(5) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
O5 C5 C6 124.6(4) . . ?
O5 C5 C4 115.2(4) . . ?
C6 C5 C4 120.2(4) . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C6 C7 C2 122.3(5) . . ?
C6 C7 H7A 118.8 . . ?
C2 C7 H7A 118.8 . . ?
O5 C8 C9 104.7(4) . . ?
O5 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
O5 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C14 C9 C10 120.2(5) . . ?
C14 C9 C8 118.4(6) . . ?
C10 C9 C8 121.3(5) . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 C15 119.7(5) . . ?
C9 C10 C15 121.8(4) . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 119.8(6) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C9 C14 C13 120.3(6) . . ?
C9 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
O6 C15 C10 114.2(4) . . ?
O6 C15 H15A 108.7 . . ?
C10 C15 H15A 108.7 . . ?
O6 C15 H15B 108.7 . . ?
C10 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
O6 C16 C17 124.0(5) . . ?
O6 C16 C18 115.9(4) . . ?
C17 C16 C18 120.1(4) . . ?
C16 C17 C19 119.3(5) . . ?
C16 C17 H17A 120.3 . . ?
C19 C17 H17A 120.3 . . ?
C16 C18 C20 119.8(5) . . ?
C16 C18 H18A 120.1 . . ?
C20 C18 H18A 120.1 . . ?
C21 C19 C17 121.4(5) . . ?
C21 C19 H19A 119.3 . . ?
C17 C19 H19A 119.3 . . ?
C21 C20 C18 120.8(5) . . ?
C21 C20 H20A 119.6 . . ?
C18 C20 H20A 119.6 . . ?
C20 C21 C19 118.5(4) . . ?
C20 C21 C22 121.6(4) . . ?
C19 C21 C22 119.9(4) . . ?
O1 C22 O3 123.4(4) . . ?
O1 C22 C21 116.7(4) . . ?
O3 C22 C21 119.7(4) . . ?
N1 C23 C24 122.8(6) . . ?
N1 C23 H23A 118.6 . . ?
C24 C23 H23A 118.6 . . ?
C25 C24 C23 119.4(5) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
C25 C26 C34 118.2(5) . . ?
C25 C26 C27 122.7(5) . . ?
C34 C26 C27 119.0(5) . . ?
C28 C27 C26 121.5(7) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C27 C28 C29 121.6(6) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C30 C29 C33 116.1(5) . . ?
C30 C29 C28 124.9(5) . . ?
C33 C29 C28 119.1(5) . . ?
C31 C30 C29 121.9(6) . . ?
C31 C30 H30A 119.1 . . ?
C29 C30 H30A 119.1 . . ?
C30 C31 C32 118.0(5) . . ?
C30 C31 H31A 121.0 . . ?
C32 C31 H31A 121.0 . . ?
N2 C32 C31 122.6(5) . . ?
N2 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
N2 C33 C29 122.6(4) . . ?
N2 C33 C34 118.7(4) . . ?
C29 C33 C34 118.8(4) . . ?
N1 C34 C26 122.1(4) . . ?
N1 C34 C33 117.9(4) . . ?
C26 C34 C33 120.0(4) . . ?
C40 C35 O7 120.1(10) . . ?
C40 C35 C36 120.4(10) . . ?
O7 C35 C36 119.5(10) . . ?
C35 C36 C37 116.4(10) . . ?
C35 C36 H36A 121.8 . . ?
C37 C36 H36A 121.8 . . ?
C38 C37 C36 118.4(11) . . ?
C38 C37 H37A 120.8 . . ?
C36 C37 H37A 120.8 . . ?
C39 C38 C37 121.9(12) . . ?
C39 C38 H38A 119.1 . . ?
C37 C38 H38A 119.1 . . ?
C38 C39 C40 119.1(12) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
O8 C40 C35 123.6(10) . . ?
O8 C40 C39 112.5(11) . . ?
C35 C40 C39 123.8(11) . . ?
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 O1 2.204(3) 3_654 ?
Cd1 O3 2.273(3) 4_464 ?
Cd1 N2 2.336(4) . ?
Cd1 O4 2.338(3) . ?
Cd1 N1 2.364(4) . ?
Cd1 O2 2.479(4) . ?
Cd1 C1 2.769(5) . ?
O1 C22 1.256(5) . ?
O1 Cd1 2.204(3) 3_645 ?
O1W H1W 0.861(11) . ?
O2 C1 1.248(7) . ?
O3 C22 1.258(5) . ?
O3 Cd1 2.273(3) 4_665 ?
O4 C1 1.258(6) . ?
O5 C5 1.365(5) . ?
O5 C8 1.445(6) . ?
O6 C16 1.379(6) . ?
O6 C15 1.417(7) . ?
O7 C35 1.344(11) . ?
O8 C40 1.244(12) . ?
N1 C23 1.317(6) . ?
N1 C34 1.352(6) . ?
N2 C32 1.324(6) . ?
N2 C33 1.342(6) . ?
C1 C2 1.476(7) . ?
C2 C7 1.389(7) . ?
C2 C3 1.398(7) . ?
C3 C4 1.394(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(7) . ?
C6 C7 1.375(7) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.529(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.384(8) . ?
C9 C10 1.402(8) . ?
C10 C11 1.386(7) . ?
C10 C15 1.513(8) . ?
C11 C12 1.395(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.357(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.388(8) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.380(7) . ?
C16 C18 1.386(7) . ?
C17 C19 1.390(7) . ?
C17 H17A 0.9300 . ?
C18 C20 1.391(7) . ?
C18 H18A 0.9300 . ?
C19 C21 1.386(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.385(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.499(6) . ?
C23 C24 1.388(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.369(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.392(7) . ?
C25 H25A 0.9300 . ?
C26 C34 1.400(7) . ?
C26 C27 1.432(13) . ?
C27 C28 1.328(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.429(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.380(8) . ?
C29 C33 1.420(6) . ?
C30 C31 1.361(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.398(8) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.442(6) . ?
C35 C40 1.312(13) . ?
C35 C36 1.405(13) . ?
C36 C37 1.432(17) . ?
C36 H36A 0.9300 . ?
C37 C38 1.405(18) . ?
C37 H37A 0.9300 . ?
C38 C39 1.308(16) . ?
C38 H38A 0.9300 . ?
C39 C40 1.359(12) . ?
C39 H39A 0.9300 . ?
