#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201482.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_7201482
loop_
_publ_author_name
'Liu, Guang-Xiang'
'Zhu, Kun'
'Xu, Huan-Min'
'Nishihara, Sadafumi'
'Huang, Rong-Yi'
'Ren, Xiao-Ming'
_publ_section_title
;
 Construction of hybrid d10 metal--organic frameworks by flexible
 aromatic dicarboxylate and N-donor ligands :  syntheses,
 structures and physical properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2784
_journal_paper_doi               10.1039/b916280c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C34 H26 Cd N4 O6 S'
_chemical_formula_sum            'C34 H26 Cd N4 O6 S'
_chemical_formula_weight         731.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.4330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1615(5)
_cell_length_b                   16.4514(13)
_cell_length_c                   15.1503(12)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.48
_cell_volume                     1514.9(2)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7898
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.7740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0368P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                4992
_reflns_number_total             5385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916280c.txt
_cod_data_source_block           K5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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      'P 21'
_cod_database_code               7201482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 1.11448(3) 0.26394(2) 0.108137(12) 0.03770(7) Uani 1 1 d . . 1
N1 N 0.8661(7) 0.3646(2) 0.0918(2) 0.0393(9) Uani 1 1 d . A 1
N2 N 0.6121(5) 0.4516(2) 0.11472(19) 0.0363(8) Uani 1 1 d . A 1
N3 N 0.0997(7) 0.6554(2) 0.8894(2) 0.0413(10) Uani 1 1 d . . 1
N4 N 0.3496(6) 0.5748(2) 0.8505(2) 0.0413(9) Uani 1 1 d . A 1
O1 O 1.0760(3) 0.2620(3) 0.28215(13) 0.0561(6) Uani 1 1 d . . 1
O2 O 1.3831(3) 0.2701(3) 0.22497(12) 0.0450(5) Uani 1 1 d . . 1
O3 O 1.2549(6) 0.3265(2) 0.9877(2) 0.0547(9) Uani 1 1 d . . 1
O4 O 1.3250(7) 0.1964(2) 1.0082(2) 0.0596(10) Uani 1 1 d . . 1
O5 O 1.9679(7) 0.1884(3) 0.6604(3) 0.0653(12) Uani 1 1 d . . 1
O6 O 1.9681(7) 0.3377(3) 0.6643(2) 0.0618(11) Uani 1 1 d . . 1
S1 S 1.84614(12) 0.26320(13) 0.65671(4) 0.04466(18) Uani 1 1 d . . 1
C1 C 1.2790(5) 0.2660(4) 0.29144(17) 0.0388(6) Uani 1 1 d . . 1
C2 C 1.4164(4) 0.2663(5) 0.38304(16) 0.0365(6) Uani 1 1 d . . 1
C3 C 1.3281(6) 0.2360(2) 0.4554(2) 0.0438(9) Uani 1 1 d . . 1
H3 H 1.1850 0.2160 0.4466 0.053 Uiso 1 1 calc R . 1
C4 C 1.4523(6) 0.2355(2) 0.5406(2) 0.0443(9) Uani 1 1 d . . 1
H4 H 1.3932 0.2151 0.5887 0.053 Uiso 1 1 calc R . 1
C5 C 1.6633(4) 0.2655(4) 0.55320(16) 0.0380(6) Uani 1 1 d . . 1
C6 C 1.7508(6) 0.2963(2) 0.4816(2) 0.0496(10) Uani 1 1 d . . 1
H6 H 1.8916 0.3184 0.4907 0.060 Uiso 1 1 calc R . 1
C7 C 1.6284(6) 0.2942(2) 0.3967(2) 0.0494(10) Uani 1 1 d . . 1
H7 H 1.6908 0.3119 0.3483 0.059 Uiso 1 1 calc R . 1
C8 C 1.3376(5) 0.2618(4) 0.96630(18) 0.0434(7) Uani 1 1 d . . 1
C9 C 1.4605(5) 0.2636(5) 0.88787(16) 0.0389(6) Uani 1 1 d . . 1
C10 C 1.4014(6) 0.3152(2) 0.8169(2) 0.0450(9) Uani 1 1 d . . 1
H10 H 1.2841 0.3507 0.8170 0.054 Uiso 1 1 calc R . 1
H11 H 1.4763 0.3517 0.6982 0.054 Uiso 1 1 d R . 1
H13 H 1.8623 0.1719 0.8136 0.054 Uiso 1 1 d R . 1
H14 H 1.6717 0.1729 0.9324 0.054 Uiso 1 1 d R . 1
C11 C 1.5139(6) 0.3151(2) 0.7451(2) 0.0445(8) Uani 1 1 d . . 1
C12 C 1.6834(5) 0.2606(4) 0.74355(17) 0.0374(6) Uani 1 1 d . . 1
C13 C 1.7455(7) 0.2077(2) 0.8143(2) 0.0518(10) Uani 1 1 d . . 1
C14 C 1.6325(7) 0.2090(2) 0.8853(2) 0.0550(10) Uani 1 1 d . . 1
C15 C 0.7107(9) 0.3807(3) 0.1397(3) 0.0432(12) Uani 1 1 d . A 1
H15 H 0.6746 0.3474 0.1848 0.052 Uiso 1 1 calc R A 1
C16 C 0.8611(7) 0.4274(3) 0.0334(3) 0.0481(11) Uani 1 1 d . A 1
H16 H 0.9510 0.4320 -0.0100 0.058 Uiso 1 1 calc R A 1
C17 C 0.7097(7) 0.4815(3) 0.0470(3) 0.0494(10) Uani 1 1 d . A 1
H17 H 0.6769 0.5301 0.0164 0.059 Uiso 1 1 calc R A 1
C18 C 0.4164(8) 0.4851(3) 0.1461(3) 0.0526(11) Uani 1 1 d . A 1
H18A H 0.2918 0.4499 0.1259 0.063 Uiso 1 1 calc R A 1
H18B H 0.3838 0.5380 0.1188 0.063 Uiso 1 1 calc R A 1
C19 C 0.4416(7) 0.4940(2) 0.2462(3) 0.0418(10) Uani 1 1 d . A 1
C20 C 0.2694(7) 0.4710(3) 0.2879(3) 0.0474(9) Uani 1 1 d . A 1
H20 H 0.1433 0.4487 0.2545 0.057 Uiso 1 1 calc R A 1
C21 C 0.2826(7) 0.4807(3) 0.3798(3) 0.0505(10) Uani 1 1 d . A 1
H21 H 0.1648 0.4655 0.4075 0.061 Uiso 1 1 calc R A 1
C22 C 0.4703(8) 0.5129(3) 0.4304(3) 0.0436(10) Uani 1 1 d . A 1
C23 C 0.6442(6) 0.5352(2) 0.3878(2) 0.0480(9) Uani 1 1 d . A 1
H23 H 0.7722 0.5559 0.4214 0.058 Uiso 1 1 calc R A 1
C24 C 0.6298(7) 0.5269(2) 0.2960(2) 0.0507(9) Uani 1 1 d . A 1
H24 H 0.7458 0.5434 0.2679 0.061 Uiso 1 1 calc R A 1
H25 H 0.3073 0.6899 0.8098 0.061 Uiso 1 1 d R A 1
H26 H -0.0139 0.5670 0.9663 0.061 Uiso 1 1 d R A 1
H27 H 0.2614 0.4769 0.9211 0.061 Uiso 1 1 d R A 1
C25 C 0.2599(9) 0.6482(3) 0.8436(3) 0.0433(12) Uani 1 1 d . A 1
C26 C 0.0851(6) 0.5806(2) 0.9288(3) 0.0405(9) Uani 1 1 d . A 1
C27 C 0.2371(7) 0.5310(2) 0.9046(3) 0.0455(9) Uani 1 1 d . A 1
C28 C 0.5437(7) 0.5483(3) 0.8142(3) 0.0489(11) Uani 1 1 d . A 1
H28A H 0.5903 0.4959 0.8400 0.059 Uiso 1 1 calc R A 1
H28B H 0.6620 0.5866 0.8328 0.059 Uiso 1 1 calc R A 1
C29 C 0.5101(8) 0.5409(3) 0.7145(3) 0.0430(10) Uani 1 1 d . A 1
C30 C 0.3213(6) 0.5587(3) 0.6569(3) 0.0595(12) Uani 1 1 d . A 1
H30 H 0.1993 0.5773 0.6799 0.071 Uiso 1 1 calc R A 1
C31 C 0.3073(7) 0.5498(3) 0.5660(3) 0.0596(11) Uani 1 1 d . A 1
H31 H 0.1762 0.5621 0.5287 0.072 Uiso 1 1 calc R A 1
C32 C 0.4865(7) 0.5225(2) 0.5290(3) 0.0422(10) Uani 1 1 d . A 1
C33 C 0.6792(8) 0.5057(3) 0.5876(3) 0.0545(11) Uani 1 1 d . A 1
H33 H 0.8016 0.4876 0.5646 0.065 Uiso 1 1 calc R A 1
C34 C 0.6942(7) 0.5149(3) 0.6778(3) 0.0508(10) Uani 1 1 d . A 1
H34 H 0.8263 0.5040 0.7153 0.061 Uiso 1 1 calc R A 1
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'
S S 0.1246 0.1234 '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
O2 Cd1 N3 112.97(15) . 2_646 ?
O2 Cd1 N1 117.46(15) . . ?
N3 Cd1 N1 101.47(11) 2_646 . ?
O2 Cd1 O3 105.95(12) . 1_554 ?
N3 Cd1 O3 130.70(13) 2_646 1_554 ?
N1 Cd1 O3 85.58(13) . 1_554 ?
O2 Cd1 O4 96.55(11) . 1_554 ?
N3 Cd1 O4 91.28(14) 2_646 1_554 ?
N1 Cd1 O4 134.15(12) . 1_554 ?
O3 Cd1 O4 54.47(8) 1_554 1_554 ?
O2 Cd1 C8 102.84(8) . 1_554 ?
N3 Cd1 C8 112.27(17) 2_646 1_554 ?
N1 Cd1 C8 110.17(17) . 1_554 ?
O3 Cd1 C8 27.09(16) 1_554 1_554 ?
O4 Cd1 C8 27.38(15) 1_554 1_554 ?
C15 N1 C16 105.3(4) . . ?
C15 N1 Cd1 129.1(3) . . ?
C16 N1 Cd1 125.3(3) . . ?
C15 N2 C17 106.9(4) . . ?
C15 N2 C18 126.3(4) . . ?
C17 N2 C18 126.4(3) . . ?
C25 N3 C26 105.0(4) . . ?
C25 N3 Cd1 125.9(3) . 2_656 ?
C26 N3 Cd1 128.9(3) . 2_656 ?
C25 N4 C27 106.4(4) . . ?
C25 N4 C28 126.7(4) . . ?
C27 N4 C28 126.7(4) . . ?
C1 O2 Cd1 102.76(18) . . ?
C8 O3 Cd1 92.6(3) . 1_556 ?
C8 O4 Cd1 90.4(3) . 1_556 ?
O6 S1 O5 117.76(15) . . ?
O6 S1 C5 107.5(3) . . ?
O5 S1 C5 107.7(3) . . ?
O6 S1 C12 108.2(3) . . ?
O5 S1 C12 107.7(3) . . ?
C5 S1 C12 107.49(13) . . ?
O1 C1 O2 122.7(2) . . ?
O1 C1 C2 120.7(2) . . ?
O2 C1 C2 116.6(2) . . ?
C7 C2 C3 119.1(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 119.5(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 S1 124.4(3) . . ?
C6 C5 S1 115.3(3) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C2 C7 C6 120.8(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O3 C8 O4 122.5(3) . . ?
O3 C8 C9 117.9(6) . . ?
O4 C8 C9 119.6(5) . . ?
O3 C8 Cd1 60.3(2) . 1_556 ?
O4 C8 Cd1 62.2(2) . 1_556 ?
C9 C8 Cd1 178.1(5) . 1_556 ?
C10 C9 C14 118.8(3) . . ?
C10 C9 C8 121.8(5) . . ?
C14 C9 C8 119.4(5) . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 S1 121.1(3) . . ?
C13 C12 S1 118.0(3) . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.6 . . ?
N1 C15 N2 110.8(4) . . ?
N1 C15 H15 124.6 . . ?
N2 C15 H15 124.6 . . ?
C17 C16 N1 110.5(4) . . ?
C17 C16 H16 124.7 . . ?
N1 C16 H16 124.7 . . ?
C16 C17 N2 106.4(3) . . ?
C16 C17 H17 126.8 . . ?
N2 C17 H17 126.8 . . ?
N2 C18 C19 114.0(4) . . ?
N2 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C24 119.8(4) . . ?
C20 C19 C18 118.5(4) . . ?
C24 C19 C18 121.7(4) . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 118.9(4) . . ?
C21 C22 C32 120.6(4) . . ?
C23 C22 C32 120.6(4) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C19 C24 C23 119.7(4) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
N3 C25 N4 112.6(4) . . ?
N3 C25 H25 124.0 . . ?
N4 C25 H25 123.4 . . ?
C27 C26 N3 109.1(4) . . ?
C27 C26 H26 125.6 . . ?
N3 C26 H26 125.3 . . ?
C26 C27 N4 106.9(3) . . ?
C26 C27 H27 126.8 . . ?
N4 C27 H27 126.3 . . ?
N4 C28 C29 114.7(4) . . ?
N4 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
N4 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C34 118.0(4) . . ?
C30 C29 C28 126.1(4) . . ?
C34 C29 C28 115.8(4) . . ?
C29 C30 C31 121.6(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 117.2(4) . . ?
C33 C32 C22 122.0(3) . . ?
C31 C32 C22 120.7(4) . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C29 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
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 O2 2.218(2) . ?
Cd1 N3 2.224(4) 2_646 ?
Cd1 N1 2.241(4) . ?
Cd1 O3 2.377(3) 1_554 ?
Cd1 O4 2.420(4) 1_554 ?
Cd1 C8 2.735(3) 1_554 ?
N1 C15 1.321(7) . ?
N1 C16 1.357(5) . ?
N2 C15 1.340(6) . ?
N2 C17 1.363(5) . ?
N2 C18 1.474(6) . ?
N3 C25 1.301(7) . ?
N3 C26 1.378(5) . ?
N3 Cd1 2.224(4) 2_656 ?
N4 C25 1.326(6) . ?
N4 C27 1.363(5) . ?
N4 C28 1.462(6) . ?
O1 C1 1.237(3) . ?
O2 C1 1.281(3) . ?
O3 C8 1.246(7) . ?
O3 Cd1 2.377(3) 1_556 ?
O4 C8 1.258(7) . ?
O4 Cd1 2.420(4) 1_556 ?
O5 S1 1.438(4) . ?
O6 S1 1.433(5) . ?
S1 C5 1.775(3) . ?
S1 C12 1.780(3) . ?
C1 C2 1.502(4) . ?
C2 C7 1.368(5) . ?
C2 C3 1.394(5) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(5) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.510(4) . ?
C8 Cd1 2.735(3) 1_556 ?
C9 C10 1.372(6) . ?
C9 C14 1.394(7) . ?
C10 C11 1.382(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(6) . ?
C11 H11 0.9310 . ?
C12 C13 1.385(6) . ?
C13 C14 1.374(5) . ?
C13 H13 0.9316 . ?
C14 H14 0.9294 . ?
C15 H15 0.9300 . ?
C16 C17 1.329(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.506(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.374(6) . ?
C19 C24 1.386(6) . ?
C20 C21 1.391(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(6) . ?
C22 C32 1.489(6) . ?
C23 C24 1.387(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9310 . ?
C26 C27 1.338(6) . ?
C26 H26 0.9256 . ?
C27 H27 0.9304 . ?
C28 C29 1.496(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.366(6) . ?
C29 C34 1.408(6) . ?
C30 C31 1.374(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.392(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(6) . ?
C33 C34 1.363(6) . ?
C33 H33 0.9300 . ?
C34 H34 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
O2 Cd1 N1 C15 -70.8(4) . . . . ?
N3 Cd1 N1 C15 52.8(4) 2_646 . . . ?
O3 Cd1 N1 C15 -176.5(4) 1_554 . . . ?
O4 Cd1 N1 C15 156.0(4) 1_554 . . . ?
C8 Cd1 N1 C15 171.9(4) 1_554 . . . ?
O2 Cd1 N1 C16 102.2(4) . . . . ?
N3 Cd1 N1 C16 -134.1(4) 2_646 . . . ?
O3 Cd1 N1 C16 -3.5(4) 1_554 . . . ?
O4 Cd1 N1 C16 -30.9(5) 1_554 . . . ?
C8 Cd1 N1 C16 -15.0(4) 1_554 . . . ?
N3 Cd1 O2 C1 -54.9(5) 2_646 . . . ?
N1 Cd1 O2 C1 62.7(5) . . . . ?
O3 Cd1 O2 C1 156.1(4) 1_554 . . . ?
O4 Cd1 O2 C1 -149.1(4) 1_554 . . . ?
C8 Cd1 O2 C1 -176.1(4) 1_554 . . . ?
Cd1 O2 C1 O1 -1.6(9) . . . . ?
Cd1 O2 C1 C2 178.4(5) . . . . ?
O1 C1 C2 C7 -160.5(7) . . . . ?
O2 C1 C2 C7 19.5(10) . . . . ?
O1 C1 C2 C3 20.9(10) . . . . ?
O2 C1 C2 C3 -159.1(6) . . . . ?
C7 C2 C3 C4 1.2(8) . . . . ?
C1 C2 C3 C4 179.8(5) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C3 C4 C5 S1 -176.1(3) . . . . ?
O6 S1 C5 C4 -142.0(5) . . . . ?
O5 S1 C5 C4 90.2(5) . . . . ?
C12 S1 C5 C4 -25.6(6) . . . . ?
O6 S1 C5 C6 41.4(5) . . . . ?
O5 S1 C5 C6 -86.5(5) . . . . ?
C12 S1 C5 C6 157.7(4) . . . . ?
C4 C5 C6 C7 -2.4(7) . . . . ?
S1 C5 C6 C7 174.4(3) . . . . ?
C3 C2 C7 C6 -3.3(9) . . . . ?
C1 C2 C7 C6 178.1(5) . . . . ?
C5 C6 C7 C2 3.9(7) . . . . ?
Cd1 O3 C8 O4 -0.8(4) 1_556 . . . ?
Cd1 O3 C8 C9 -179.6(2) 1_556 . . . ?
Cd1 O4 C8 O3 0.8(4) 1_556 . . . ?
Cd1 O4 C8 C9 179.6(2) 1_556 . . . ?
O3 C8 C9 C10 -32.0(6) . . . . ?
O4 C8 C9 C10 149.1(5) . . . . ?
Cd1 C8 C9 C10 -42(6) 1_556 . . . ?
O3 C8 C9 C14 150.9(5) . . . . ?
O4 C8 C9 C14 -28.0(6) . . . . ?
Cd1 C8 C9 C14 141(6) 1_556 . . . ?
C14 C9 C10 C11 -1.9(7) . . . . ?
C8 C9 C10 C11 -179.0(4) . . . . ?
C9 C10 C11 C12 2.0(6) . . . . ?
C10 C11 C12 C13 -1.7(7) . . . . ?
C10 C11 C12 S1 -175.3(3) . . . . ?
O6 S1 C12 C11 66.1(4) . . . . ?
O5 S1 C12 C11 -165.6(4) . . . . ?
C5 S1 C12 C11 -49.8(5) . . . . ?
O6 S1 C12 C13 -107.6(5) . . . . ?
O5 S1 C12 C13 20.7(5) . . . . ?
C5 S1 C12 C13 136.5(4) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
S1 C12 C13 C14 175.2(4) . . . . ?
C12 C13 C14 C9 -1.3(7) . . . . ?
C10 C9 C14 C13 1.5(8) . . . . ?
C8 C9 C14 C13 178.8(4) . . . . ?
C16 N1 C15 N2 -1.1(5) . . . . ?
Cd1 N1 C15 N2 173.0(3) . . . . ?
C17 N2 C15 N1 0.4(5) . . . . ?
C18 N2 C15 N1 172.9(4) . . . . ?
C15 N1 C16 C17 1.5(5) . . . . ?
Cd1 N1 C16 C17 -172.9(3) . . . . ?
N1 C16 C17 N2 -1.3(5) . . . . ?
C15 N2 C17 C16 0.6(5) . . . . ?
C18 N2 C17 C16 -172.0(4) . . . . ?
C15 N2 C18 C19 56.4(6) . . . . ?
C17 N2 C18 C19 -132.4(4) . . . . ?
N2 C18 C19 C20 -136.8(4) . . . . ?
N2 C18 C19 C24 45.3(6) . . . . ?
C24 C19 C20 C21 0.2(6) . . . . ?
C18 C19 C20 C21 -177.8(4) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C20 C21 C22 C32 -179.2(4) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C32 C22 C23 C24 -179.6(4) . . . . ?
C20 C19 C24 C23 1.0(6) . . . . ?
C18 C19 C24 C23 178.9(4) . . . . ?
C22 C23 C24 C19 -1.8(6) . . . . ?
C26 N3 C25 N4 -0.1(6) . . . . ?
Cd1 N3 C25 N4 -175.8(3) 2_656 . . . ?
C27 N4 C25 N3 0.4(6) . . . . ?
C28 N4 C25 N3 -174.4(4) . . . . ?
C25 N3 C26 C27 -0.4(5) . . . . ?
Cd1 N3 C26 C27 175.2(3) 2_656 . . . ?
N3 C26 C27 N4 0.6(5) . . . . ?
C25 N4 C27 C26 -0.7(5) . . . . ?
C28 N4 C27 C26 174.2(4) . . . . ?
C25 N4 C28 C29 -70.5(6) . . . . ?
C27 N4 C28 C29 115.6(5) . . . . ?
N4 C28 C29 C30 2.0(7) . . . . ?
N4 C28 C29 C34 -179.6(4) . . . . ?
C34 C29 C30 C31 1.6(7) . . . . ?
C28 C29 C30 C31 -180.0(5) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C30 C31 C32 C33 -0.7(7) . . . . ?
C30 C31 C32 C22 180.0(4) . . . . ?
C21 C22 C32 C33 139.8(4) . . . . ?
C23 C22 C32 C33 -39.3(6) . . . . ?
C21 C22 C32 C31 -40.9(6) . . . . ?
C23 C22 C32 C31 140.0(5) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C22 C32 C33 C34 179.6(4) . . . . ?
C32 C33 C34 C29 1.1(8) . . . . ?
C30 C29 C34 C33 -2.0(7) . . . . ?
C28 C29 C34 C33 179.4(4) . . . . ?
