#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:00:31 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/24/7232460.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_7232460
loop_
_publ_author_name
'Larpent, Patrick'
'Jouaiti, Abdelaziz'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: homochiral 1D and 2D cadmium based coordination
 networks
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2534
_journal_paper_doi               10.1039/C9CE00113A
_journal_volume                  21
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H44 Cd N4 O10 S2'
_chemical_formula_sum            'C30 H44 Cd N4 O10 S2'
_chemical_formula_weight         797.21
_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_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
_audit_update_record
;
2018-11-09 deposited with the CCDC.    2019-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.3740(10)
_cell_angle_beta                 99.6980(10)
_cell_angle_gamma                92.8900(10)
_cell_formula_units_Z            1
_cell_length_a                   7.30280(10)
_cell_length_b                   9.9693(2)
_cell_length_c                   12.9323(2)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.44
_cell_volume                     917.89(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21793
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0241
_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)+(0.0363P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                8120
_reflns_number_total             8350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00113a1.cif
_cod_data_source_block           e2669a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232459--7232464.cif.
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7232460
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
Cd2 Cd 0.687235(18) 0.033060(15) -0.181923(14) 0.01868(4) Uani 1 1 d .
N1 N 0.5609(4) 0.0680(3) -0.0313(2) 0.0203(6) Uani 1 1 d .
C1 C 0.6628(5) 0.0737(3) 0.0646(3) 0.0192(7) Uani 1 1 d .
H1 H 0.7945 0.0764 0.0711 0.023 Uiso 1 1 calc R
C2 C 0.5854(5) 0.0759(4) 0.1566(3) 0.0216(8) Uani 1 1 d .
H2 H 0.6636 0.0821 0.2239 0.026 Uiso 1 1 calc R
C3 C 0.3928(6) 0.0688(3) 0.1485(3) 0.0205(8) Uani 1 1 d .
C4 C 0.2866(6) 0.0663(4) 0.0492(3) 0.0233(8) Uani 1 1 d .
H4 H 0.1546 0.0647 0.0403 0.028 Uiso 1 1 calc R
C5 C 0.3761(6) 0.0661(4) -0.0377(3) 0.0291(9) Uani 1 1 d .
H5 H 0.3014 0.0644 -0.1056 0.035 Uiso 1 1 calc R
C6 C 0.2971(5) 0.0546(3) 0.2402(3) 0.0173(7) Uani 1 1 d .
C7 C 0.3606(5) 0.1285(4) 0.3405(3) 0.0188(8) Uani 1 1 d .
C8 C 0.2612(5) 0.1096(3) 0.4235(3) 0.0192(7) Uani 1 1 d .
H8 H 0.3027 0.1597 0.4918 0.023 Uiso 1 1 calc R
C9 C 0.1048(5) 0.0194(3) 0.4069(3) 0.0207(8) Uani 1 1 d .
C10 C 0.0443(6) -0.0548(4) 0.3044(3) 0.0218(8) Uani 1 1 d .
C11 C 0.1405(5) -0.0342(3) 0.2250(3) 0.0226(8) Uani 1 1 d .
H11 H 0.0976 -0.0830 0.1564 0.027 Uiso 1 1 calc R
O1 O 0.5121(4) 0.2181(3) 0.3529(2) 0.0262(6) Uani 1 1 d .
C12 C 0.5609(6) 0.3152(4) 0.4477(3) 0.0280(8) Uani 1 1 d .
H12A H 0.6089 0.2691 0.5091 0.034 Uiso 1 1 calc R
H12B H 0.4506 0.3628 0.4628 0.034 Uiso 1 1 calc R
C13 C 0.7087(6) 0.4140(4) 0.4274(3) 0.0275(8) Uani 1 1 d .
H13 H 0.6619 0.4440 0.3575 0.033 Uiso 1 1 calc R
C14 C 0.8920(5) 0.3520(4) 0.4186(3) 0.0373(9) Uani 1 1 d .
H14A H 0.9542 0.3392 0.4904 0.045 Uiso 1 1 calc R
H14B H 0.8648 0.2611 0.3760 0.045 Uiso 1 1 calc R
C15 C 1.0248(4) 0.4321(3) 0.3701(3) 0.0486(8) Uani 1 1 d .
H15A H 0.9663 0.4440 0.2982 0.073 Uiso 1 1 calc R
H15B H 1.1377 0.3837 0.3671 0.073 Uiso 1 1 calc R
H15C H 1.0575 0.5211 0.4130 0.073 Uiso 1 1 calc R
C16 C 0.7292(7) 0.5407(4) 0.5115(3) 0.0494(10) Uani 1 1 d .
H16A H 0.6072 0.5768 0.5128 0.074 Uiso 1 1 calc R
H16B H 0.8148 0.6098 0.4940 0.074 Uiso 1 1 calc R
H16C H 0.7788 0.5161 0.5813 0.074 Uiso 1 1 calc R
O2 O -0.1067(4) -0.1448(3) 0.2938(2) 0.0278(6) Uani 1 1 d .
C17 C -0.1569(6) -0.2329(4) 0.1955(3) 0.0261(8) Uani 1 1 d .
H17A H -0.0454 -0.2756 0.1766 0.031 Uiso 1 1 calc R
H17B H -0.2065 -0.1800 0.1387 0.031 Uiso 1 1 calc R
C18 C -0.3018(6) -0.3407(4) 0.2054(3) 0.0293(9) Uani 1 1 d .
H18 H -0.2521 -0.3898 0.2657 0.035 Uiso 1 1 calc R
C19 C -0.3426(7) -0.4428(3) 0.1031(3) 0.0471(10) Uani 1 1 d .
H19A H -0.4280 -0.4033 0.0491 0.057 Uiso 1 1 calc R
H19B H -0.2246 -0.4556 0.0761 0.057 Uiso 1 1 calc R
C20 C -0.4258(6) -0.5770(3) 0.1147(3) 0.0610(10) Uani 1 1 d .
H20A H -0.3347 -0.6234 0.1593 0.092 Uiso 1 1 calc R
H20B H -0.4616 -0.6313 0.0447 0.092 Uiso 1 1 calc R
H20C H -0.5363 -0.5652 0.1477 0.092 Uiso 1 1 calc R
C21 C -0.4769(7) -0.2778(5) 0.2277(5) 0.0679(15) Uani 1 1 d .
H21A H -0.4478 -0.2129 0.2929 0.102 Uiso 1 1 calc R
H21B H -0.5686 -0.3489 0.2362 0.102 Uiso 1 1 calc R
H21C H -0.5282 -0.2306 0.1686 0.102 Uiso 1 1 calc R
C22 C 1.0032(5) 0.0050(3) -0.5042(3) 0.0173(7) Uani 1 1 d .
C23 C 1.1034(6) 0.0114(4) -0.4005(3) 0.0253(9) Uani 1 1 d .
H23 H 1.2357 0.0192 -0.3882 0.030 Uiso 1 1 calc R
C24 C 1.0107(5) 0.0065(4) -0.3174(3) 0.0251(8) Uani 1 1 d .
H24 H 1.0818 0.0096 -0.2483 0.030 Uiso 1 1 calc R
N2 N 0.8271(5) -0.0022(3) -0.3283(2) 0.0219(7) Uani 1 1 d .
C25 C 0.7294(5) -0.0131(4) -0.4283(3) 0.0224(7) Uani 1 1 d .
H25 H 0.5973 -0.0237 -0.4384 0.027 Uiso 1 1 calc R
C26 C 0.8119(6) -0.0095(4) -0.5150(3) 0.0219(8) Uani 1 1 d .
H26 H 0.7370 -0.0171 -0.5834 0.026 Uiso 1 1 calc R
O3 O 0.4281(5) 0.3056(3) -0.1718(2) 0.0652(10) Uani 1 1 d .
O4 O 0.5287(4) 0.1781(3) -0.2939(2) 0.0377(6) Uani 1 1 d .
O5 O 0.3592(5) 0.3428(3) -0.3311(2) 0.0515(9) Uani 1 1 d .
N3 N 0.4364(5) 0.2764(3) -0.2657(3) 0.0251(7) Uani 1 1 d .
O6 O 0.8805(4) -0.0944(3) -0.0729(2) 0.0415(7) Uani 1 1 d .
O7 O 1.0497(6) -0.2572(4) -0.0348(3) 0.0572(10) Uani 1 1 d .
O8 O 0.8950(5) -0.2587(3) -0.1922(3) 0.0633(10) Uani 1 1 d .
N4 N 0.9429(5) -0.2053(3) -0.1012(3) 0.0272(7) Uani 1 1 d .
O9 O 0.4458(4) -0.1222(3) -0.2579(2) 0.0300(7) Uani 1 1 d .
S1 S 0.45472(15) -0.27454(9) -0.28074(8) 0.0292(2) Uani 1 1 d .
C27 C 0.4400(7) -0.3359(4) -0.1593(4) 0.0500(11) Uani 1 1 d .
H27A H 0.5417 -0.2918 -0.1042 0.075 Uiso 1 1 calc R
H27B H 0.4501 -0.4342 -0.1680 0.075 Uiso 1 1 calc R
H27C H 0.3202 -0.3156 -0.1387 0.075 Uiso 1 1 calc R
C28 C 0.2298(7) -0.3345(4) -0.3528(4) 0.0498(12) Uani 1 1 d .
H28A H 0.1355 -0.3097 -0.3096 0.075 Uiso 1 1 calc R
H28B H 0.2242 -0.4333 -0.3705 0.075 Uiso 1 1 calc R
H28C H 0.2060 -0.2933 -0.4182 0.075 Uiso 1 1 calc R
O10 O 0.9243(4) 0.1937(3) -0.1083(2) 0.0288(7) Uani 1 1 d .
S2 S 0.90180(15) 0.34642(10) -0.09797(9) 0.0386(3) Uani 1 1 d .
C29 C 1.1133(7) 0.4168(5) -0.0200(4) 0.0563(13) Uani 1 1 d .
H29A H 1.1220 0.3922 0.0515 0.084 Uiso 1 1 calc R
H29B H 1.1189 0.5157 -0.0164 0.084 Uiso 1 1 calc R
H29C H 1.2171 0.3816 -0.0518 0.084 Uiso 1 1 calc R
C30 C 0.9394(7) 0.3968(4) -0.2183(4) 0.0516(12) Uani 1 1 d .
H30A H 1.0488 0.3553 -0.2391 0.077 Uiso 1 1 calc R
H30B H 0.9604 0.4958 -0.2097 0.077 Uiso 1 1 calc R
H30C H 0.8299 0.3676 -0.2732 0.077 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'
S S 0.1246 0.1234 '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_3
O9 Cd2 N1 90.10(11) .
O9 Cd2 O10 178.23(11) .
N1 Cd2 O10 90.04(11) .
O9 Cd2 N2 91.78(11) .
N1 Cd2 N2 177.40(14) .
O10 Cd2 N2 88.14(11) .
O9 Cd2 O6 102.17(9) .
N1 Cd2 O6 80.09(11) .
O10 Cd2 O6 79.59(9) .
N2 Cd2 O6 97.75(10) .
O9 Cd2 O4 84.34(9) .
N1 Cd2 O4 103.83(10) .
O10 Cd2 O4 93.91(9) .
N2 Cd2 O4 78.15(10) .
O6 Cd2 O4 172.49(13) .
C1 N1 C5 117.0(3) .
C1 N1 Cd2 122.2(3) .
C5 N1 Cd2 120.2(2) .
N1 C1 C2 123.1(4) .
N1 C1 H1 118.5 .
C2 C1 H1 118.5 .
C3 C2 C1 119.4(3) .
C3 C2 H2 120.3 .
C1 C2 H2 120.3 .
C4 C3 C2 117.7(4) .
C4 C3 C6 119.0(4) .
C2 C3 C6 123.2(3) .
C3 C4 C5 118.9(4) .
C3 C4 H4 120.6 .
C5 C4 H4 120.6 .
N1 C5 C4 123.9(4) .
N1 C5 H5 118.0 .
C4 C5 H5 118.0 .
C11 C6 C7 119.2(3) .
C11 C6 C3 118.7(3) .
C7 C6 C3 122.1(3) .
O1 C7 C6 118.2(3) .
O1 C7 C8 123.1(3) .
C6 C7 C8 118.7(4) .
C9 C8 C7 121.3(3) .
C9 C8 H8 119.4 .
C7 C8 H8 119.4 .
C8 C9 C10 118.8(3) .
C8 C9 C22 119.3(3) 1_456
C10 C9 C22 121.9(4) 1_456
O2 C10 C11 124.8(4) .
O2 C10 C9 116.0(3) .
C11 C10 C9 119.2(4) .
C10 C11 C6 122.8(4) .
C10 C11 H11 118.6 .
C6 C11 H11 118.6 .
C7 O1 C12 120.2(3) .
O1 C12 C13 106.5(3) .
O1 C12 H12A 110.4 .
C13 C12 H12A 110.4 .
O1 C12 H12B 110.4 .
C13 C12 H12B 110.4 .
H12A C12 H12B 108.6 .
C12 C13 C14 113.4(3) .
C12 C13 C16 109.1(4) .
C14 C13 C16 113.2(4) .
C12 C13 H13 106.9 .
C14 C13 H13 106.9 .
C16 C13 H13 106.9 .
C15 C14 C13 115.5(3) .
C15 C14 H14A 108.4 .
C13 C14 H14A 108.4 .
C15 C14 H14B 108.4 .
C13 C14 H14B 108.4 .
H14A C14 H14B 107.5 .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C13 C16 H16A 109.5 .
C13 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C13 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C10 O2 C17 117.3(3) .
O2 C17 C18 109.7(3) .
O2 C17 H17A 109.7 .
C18 C17 H17A 109.7 .
O2 C17 H17B 109.7 .
C18 C17 H17B 109.7 .
H17A C17 H17B 108.2 .
C17 C18 C21 110.4(4) .
C17 C18 C19 109.6(3) .
C21 C18 C19 110.8(4) .
C17 C18 H18 108.7 .
C21 C18 H18 108.7 .
C19 C18 H18 108.7 .
C20 C19 C18 114.9(3) .
C20 C19 H19A 108.5 .
C18 C19 H19A 108.5 .
C20 C19 H19B 108.5 .
C18 C19 H19B 108.5 .
H19A C19 H19B 107.5 .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C18 C21 H21A 109.5 .
C18 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C18 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C26 C22 C23 116.0(4) .
C26 C22 C9 124.2(3) 1_654
C23 C22 C9 119.8(4) 1_654
C24 C23 C22 120.2(4) .
C24 C23 H23 119.9 .
C22 C23 H23 119.9 .
N2 C24 C23 123.2(3) .
N2 C24 H24 118.4 .
C23 C24 H24 118.4 .
C24 N2 C25 117.0(3) .
C24 N2 Cd2 120.1(2) .
C25 N2 Cd2 122.2(3) .
N2 C25 C26 123.0(4) .
N2 C25 H25 118.5 .
C26 C25 H25 118.5 .
C25 C26 C22 120.5(4) .
C25 C26 H26 119.8 .
C22 C26 H26 119.8 .
N3 O4 Cd2 126.6(2) .
O5 N3 O3 120.3(3) .
O5 N3 O4 120.5(3) .
O3 N3 O4 119.2(3) .
N4 O6 Cd2 126.5(2) .
O8 N4 O7 122.6(4) .
O8 N4 O6 118.7(3) .
O7 N4 O6 118.7(3) .
S1 O9 Cd2 126.67(17) .
O9 S1 C27 105.3(2) .
O9 S1 C28 104.5(2) .
C27 S1 C28 99.3(2) .
S1 C27 H27A 109.5 .
S1 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
S1 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
S1 C28 H28A 109.5 .
S1 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
S1 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
S2 O10 Cd2 123.53(17) .
O10 S2 C29 103.4(2) .
O10 S2 C30 106.0(2) .
C29 S2 C30 97.6(2) .
S2 C29 H29A 109.5 .
S2 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
S2 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
S2 C30 H30A 109.5 .
S2 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
S2 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 O9 2.285(3) .
Cd2 N1 2.287(3) .
Cd2 O10 2.289(3) .
Cd2 N2 2.295(3) .
Cd2 O6 2.359(2) .
Cd2 O4 2.381(2) .
N1 C1 1.328(5) .
N1 C5 1.337(5) .
C1 C2 1.398(5) .
C1 H1 0.9500 .
C2 C3 1.390(6) .
C2 H2 0.9500 .
C3 C4 1.382(5) .
C3 C6 1.493(5) .
C4 C5 1.391(6) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C11 1.381(5) .
C6 C7 1.399(5) .
C7 O1 1.361(5) .
C7 C8 1.420(5) .
C8 C9 1.386(6) .
C8 H8 0.9500 .
C9 C10 1.420(6) .
C9 C22 1.487(5) 1_456
C10 O2 1.363(5) .
C10 C11 1.369(6) .
C11 H11 0.9500 .
O1 C12 1.442(4) .
C12 C13 1.503(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.518(6) .
C13 C16 1.541(5) .
C13 H13 1.0000 .
C14 C15 1.492(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
O2 C17 1.430(5) .
C17 C18 1.502(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C21 1.507(7) .
C18 C19 1.538(5) .
C18 H18 1.0000 .
C19 C20 1.477(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C26 1.379(6) .
C22 C23 1.407(5) .
C22 C9 1.488(5) 1_654
C23 C24 1.368(6) .
C23 H23 0.9500 .
C24 N2 1.321(5) .
C24 H24 0.9500 .
N2 C25 1.355(5) .
C25 C26 1.363(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
O3 N3 1.224(4) .
O4 N3 1.267(4) .
O5 N3 1.221(4) .
O6 N4 1.253(4) .
O7 N4 1.242(4) .
O8 N4 1.213(4) .
O9 S1 1.516(3) .
S1 C27 1.774(5) .
S1 C28 1.779(4) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
O10 S2 1.531(3) .
S2 C29 1.754(5) .
S2 C30 1.755(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
