#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/28/7222897.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_7222897
loop_
_publ_author_name
'Wang, Lei'
'Liu, Qi-Kui'
'Chu, Xin'
'Pan, Hong'
'Zhu, Neng-Xiu'
'Ma, Jian-Ping'
'Ren, Jian-Cheng'
'Dong, Yu-Bin'
_publ_section_title
;
 Reversible adsorption and separation of volatile aromatics based on a
 porous Cd(ii) MOF
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              8657
_journal_paper_doi               10.1039/C5CE01912E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C78 H74 Cd N4 O10 S2'
_chemical_formula_weight         1403.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-03 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.003(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.7379(11)
_cell_length_b                   13.4646(4)
_cell_length_c                   18.2108(8)
_cell_measurement_reflns_used    6012
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.8450
_cell_measurement_theta_min      3.4490
_cell_volume                     6701.6(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      100.01(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12201
_diffrn_reflns_theta_full        66.49
_diffrn_reflns_theta_max         66.49
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    3.714
_exptl_absorpt_correction_T_max  0.3252
_exptl_absorpt_correction_T_min  0.2980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         5887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0527
_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)+(0.0846P)²+34.7820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                5104
_reflns_number_total             5887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01912e2.cif
_cod_data_source_block           exp_1144
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7222893--7222897.cif.
;
_cod_original_cell_volume        6701.6(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7222897
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.2500 0.7500 0.5000 0.01987(15) Uani 1 2 d S . .
N1 N 0.27368(12) 0.5862(2) 0.49337(18) 0.0246(7) Uani 1 1 d . . .
N2 N 0.66821(12) -0.2036(3) 0.97223(19) 0.0244(7) Uani 1 1 d . . .
O1 O 0.35949(12) 0.0723(2) 0.63573(16) 0.0333(7) Uani 1 1 d . . .
O2 O 0.42377(12) 0.0180(3) 0.78519(18) 0.0397(8) Uani 1 1 d . . .
O3 O 0.25943(12) 0.7301(2) 0.62817(17) 0.0323(7) Uani 1 1 d . . .
O4 O 0.22573(12) 0.7245(3) 0.7340(2) 0.0385(8) Uani 1 1 d . . .
O5 O 0.29618(11) 0.8288(2) 0.74155(16) 0.0305(7) Uani 1 1 d . . .
S1 S 0.26927(4) 0.73953(7) 0.71240(5) 0.0228(2) Uani 1 1 d . . .
C1 C 0.3000(2) 0.5416(4) 0.5580(3) 0.0528(16) Uani 1 1 d . . .
H1 H 0.3104 0.5790 0.6030 0.063 Uiso 1 1 calc R . .
C2 C 0.3125(2) 0.4419(4) 0.5613(3) 0.0554(17) Uani 1 1 d . . .
H2 H 0.3309 0.4145 0.6081 0.066 Uiso 1 1 calc R . .
C3 C 0.29817(15) 0.3825(3) 0.4962(2) 0.0248(9) Uani 1 1 d . . .
C4 C 0.27325(17) 0.4318(3) 0.4287(2) 0.0327(10) Uani 1 1 d . . .
H4 H 0.2640 0.3974 0.3821 0.039 Uiso 1 1 calc R . .
C5 C 0.26207(16) 0.5314(3) 0.4300(2) 0.0295(9) Uani 1 1 d . . .
H5 H 0.2454 0.5618 0.3834 0.035 Uiso 1 1 calc R . .
C6 C 0.30984(16) 0.2755(3) 0.4976(2) 0.0249(9) Uani 1 1 d . . .
C7 C 0.33088(16) 0.2267(3) 0.5679(2) 0.0250(9) Uani 1 1 d . . .
H7 H 0.3382 0.2621 0.6139 0.030 Uiso 1 1 calc R . .
C8 C 0.34075(15) 0.1267(3) 0.5694(2) 0.0253(9) Uani 1 1 d . . .
C9 C 0.33011(16) 0.0719(3) 0.5014(2) 0.0288(9) Uani 1 1 d . . .
H9 H 0.3374 0.0045 0.5026 0.035 Uiso 1 1 calc R . .
C10 C 0.30844(18) 0.1195(3) 0.4317(2) 0.0339(10) Uani 1 1 d . . .
H10 H 0.3007 0.0835 0.3859 0.041 Uiso 1 1 calc R . .
C11 C 0.29826(18) 0.2194(4) 0.4298(2) 0.0332(10) Uani 1 1 d . . .
H11 H 0.2835 0.2501 0.3826 0.040 Uiso 1 1 calc R . .
C12 C 0.64056(15) -0.1765(3) 0.9010(2) 0.0273(9) Uani 1 1 d . . .
H12 H 0.6548 -0.1754 0.8617 0.033 Uiso 1 1 calc R . .
C13 C 0.59226(16) -0.1503(3) 0.8839(2) 0.0306(10) Uani 1 1 d . . .
H13 H 0.5747 -0.1324 0.8337 0.037 Uiso 1 1 calc R . .
C14 C 0.56931(17) -0.1504(4) 0.9410(3) 0.0354(11) Uani 1 1 d . . .
C15 C 0.59889(17) -0.1767(4) 1.0155(3) 0.0364(11) Uani 1 1 d . . .
H15 H 0.5859 -0.1762 1.0564 0.044 Uiso 1 1 calc R . .
C16 C 0.64679(16) -0.2029(3) 1.0281(2) 0.0312(10) Uani 1 1 d . . .
H16 H 0.6654 -0.2211 1.0778 0.037 Uiso 1 1 calc R . .
C17 C 0.51673(18) -0.1253(4) 0.9252(3) 0.0426(12) Uani 1 1 d . . .
C18 C 0.49340(17) -0.0643(4) 0.8635(3) 0.0360(11) Uani 1 1 d . . .
H18 H 0.5110 -0.0363 0.8336 0.043 Uiso 1 1 calc R . .
C19 C 0.44343(18) -0.0447(4) 0.8463(3) 0.0407(12) Uani 1 1 d . . .
C20 C 0.4169(2) -0.0857(5) 0.8905(3) 0.0608(18) Uani 1 1 d . . .
H20 H 0.3836 -0.0731 0.8788 0.073 Uiso 1 1 calc R . .
C21 C 0.4407(2) -0.1459(6) 0.9523(4) 0.076(2) Uani 1 1 d . . .
H21 H 0.4230 -0.1746 0.9818 0.091 Uiso 1 1 calc R . .
C22 C 0.4903(2) -0.1638(6) 0.9707(4) 0.067(2) Uani 1 1 d . . .
H22 H 0.5060 -0.2019 1.0138 0.080 Uiso 1 1 calc R . .
C23 C 0.36094(18) 0.1208(4) 0.7065(2) 0.0343(10) Uani 1 1 d . . .
H23A H 0.3294 0.1504 0.7020 0.041 Uiso 1 1 calc R . .
H23B H 0.3854 0.1729 0.7182 0.041 Uiso 1 1 calc R . .
C24 C 0.37340(17) 0.0444(4) 0.7694(3) 0.0347(10) Uani 1 1 d . . .
H24A H 0.3679 0.0711 0.8155 0.042 Uiso 1 1 calc R . .
H24B H 0.3529 -0.0138 0.7532 0.042 Uiso 1 1 calc R . .
C25 C 0.30777(16) 0.6369(3) 0.7504(2) 0.0295(9) Uani 1 1 d . . .
C26 C 0.3573(2) 0.6495(4) 0.7827(4) 0.0562(16) Uani 1 1 d . . .
H26 H 0.3709 0.7127 0.7874 0.067 Uiso 1 1 calc R . .
C27 C 0.3868(3) 0.5672(6) 0.8082(5) 0.086(3) Uani 1 1 d . . .
H27 H 0.4204 0.5757 0.8292 0.104 Uiso 1 1 calc R . .
C28 C 0.3670(3) 0.4718(5) 0.8030(5) 0.071(2) Uani 1 1 d . . .
C29 C 0.3176(2) 0.4611(4) 0.7712(3) 0.0480(13) Uani 1 1 d . . .
H29 H 0.3036 0.3981 0.7669 0.058 Uiso 1 1 calc R . .
C30 C 0.2882(2) 0.5428(3) 0.7455(3) 0.0378(11) Uani 1 1 d . . .
H30 H 0.2546 0.5342 0.7244 0.045 Uiso 1 1 calc R . .
C31 C 0.3998(3) 0.3817(6) 0.8315(7) 0.115(4) Uani 1 1 d . . .
H31A H 0.3799 0.3254 0.8345 0.173 Uiso 1 1 calc R . .
H31B H 0.4222 0.3954 0.8817 0.173 Uiso 1 1 calc R . .
H31C H 0.4178 0.3676 0.7962 0.173 Uiso 1 1 calc R . .
C32 C 0.5350(8) 0.4611(18) 0.8466(18) 0.116(7) Uani 0.50 1 d P . 1
C33 C 0.5463(7) 0.3663(16) 0.8770(15) 0.110(6) Uani 0.50 1 d P . 1
H33 H 0.5661 0.3614 0.9324 0.132 Uiso 0.50 1 d PR . 1
C34 C 0.5298(7) 0.2836(16) 0.8306(14) 0.096(6) Uani 0.50 1 d P . 1
H34 H 0.5406 0.2197 0.8554 0.115 Uiso 0.50 1 d PR . 1
C35 C 0.5000 0.2957(9) 0.7500 0.088(4) Uani 1 2 d S . 1
C36 C 0.4906(11) 0.3905(16) 0.7233(14) 0.108(9) Uani 0.50 1 d P . 1
H36 H 0.4734 0.3971 0.6714 0.129 Uiso 0.50 1 d PR . 1
C37 C 0.507(2) 0.4733(17) 0.770(3) 0.117(15) Uani 0.50 1 d P . 1
H37 H 0.5000 0.5374 0.7500 0.141 Uiso 1 2 d SR . 1
C38 C 0.5520(12) 0.554(3) 0.894(2) 0.151(11) Uani 0.50 1 d P A 1
H38A H 0.5706 0.5355 0.9460 0.226 Uiso 0.50 1 calc PR A 1
H38B H 0.5241 0.5923 0.8955 0.226 Uiso 0.50 1 calc PR A 1
H38C H 0.5721 0.5926 0.8717 0.226 Uiso 0.50 1 calc PR A 1
C39 C 0.4855(6) 0.2044(13) 0.7034(11) 0.085(5) Uani 0.50 1 d P . 1
H39A H 0.4661 0.2229 0.6521 0.128 Uiso 0.50 1 d PR . 1
H39B H 0.5140 0.1690 0.7012 0.128 Uiso 0.50 1 d PR . 1
H39C H 0.4665 0.1626 0.7259 0.128 Uiso 0.50 1 d PR . 1
C32' C 0.5479(11) 0.529(2) 0.952(2) 0.124(9) Uani 0.50 1 d P . 2
C33' C 0.5128(10) 0.604(2) 0.9358(19) 0.130(9) Uani 0.50 1 d P . 2
H33' H 0.5188 0.6652 0.9134 0.156 Uiso 0.50 1 d PR . 2
C34' C 0.4690(11) 0.590(2) 0.9519(19) 0.127(8) Uani 0.50 1 d P . 2
H34' H 0.4448 0.6411 0.9406 0.152 Uiso 0.50 1 d PR . 2
C35' C 0.4604(11) 0.501(3) 0.984(2) 0.132(10) Uani 0.50 1 d P . 2
C36' C 0.4955(12) 0.426(2) 1.001(2) 0.139(10) Uani 0.50 1 d P . 2
H36' H 0.4896 0.3647 1.0230 0.166 Uiso 0.50 1 d PR . 2
C37' C 0.5393(12) 0.440(3) 0.985(2) 0.132(11) Uani 0.50 1 d P . 2
H37' H 0.5636 0.3887 0.9959 0.159 Uiso 0.50 1 d PR . 2
C38' C 0.5949(10) 0.547(2) 0.934(2) 0.136(9) Uani 0.50 1 d P . 2
H38D H 0.5943 0.6116 0.9121 0.204 Uiso 0.50 1 d PR . 2
H38E H 0.6220 0.5420 0.9806 0.204 Uiso 0.50 1 d PR . 2
H38F H 0.5983 0.4975 0.8980 0.204 Uiso 0.50 1 d PR . 2
C39' C 0.4128(11) 0.486(2) 1.0015(18) 0.141(9) Uani 0.50 1 d P . 2
H39D H 0.3927 0.5444 0.9869 0.212 Uiso 0.50 1 d PR . 2
H39E H 0.3958 0.4299 0.9732 0.212 Uiso 0.50 1 d PR . 2
H39F H 0.4197 0.4745 1.0558 0.212 Uiso 0.50 1 d PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O3 Cd1 O3 180.000(1) 7_566 .
O3 Cd1 N1 90.15(11) 7_566 .
O3 Cd1 N1 89.85(11) . .
O3 Cd1 N1 89.85(11) 7_566 7_566
O3 Cd1 N1 90.15(11) . 7_566
N1 Cd1 N1 180.000(1) . 7_566
O3 Cd1 N2 90.95(12) 7_566 8_455
O3 Cd1 N2 89.05(12) . 8_455
N1 Cd1 N2 91.51(12) . 8_455
N1 Cd1 N2 88.49(12) 7_566 8_455
O3 Cd1 N2 89.05(12) 7_566 2_666
O3 Cd1 N2 90.95(12) . 2_666
N1 Cd1 N2 88.49(12) . 2_666
N1 Cd1 N2 91.51(12) 7_566 2_666
N2 Cd1 N2 180.00(6) 8_455 2_666
C5 N1 C1 116.2(4) . .
C5 N1 Cd1 125.2(3) . .
C1 N1 Cd1 118.6(3) . .
C16 N2 C12 117.1(4) . .
C16 N2 Cd1 120.4(3) . 2_646
C12 N2 Cd1 122.5(3) . 2_646
C8 O1 C23 116.3(3) . .
C19 O2 C24 117.0(4) . .
S1 O3 Cd1 167.6(2) . .
O4 S1 O5 115.5(2) . .
O4 S1 O3 111.6(2) . .
O5 S1 O3 111.34(19) . .
O4 S1 C25 105.9(2) . .
O5 S1 C25 107.9(2) . .
O3 S1 C25 103.56(19) . .
N1 C1 C2 123.0(4) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 121.2(4) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 114.7(4) . .
C2 C3 C6 122.9(4) . .
C4 C3 C6 122.3(4) . .
C5 C4 C3 120.6(4) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
N1 C5 C4 124.0(4) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
C11 C6 C7 118.1(4) . .
C11 C6 C3 121.4(4) . .
C7 C6 C3 120.4(4) . .
C8 C7 C6 120.5(4) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
O1 C8 C7 124.3(4) . .
O1 C8 C9 114.7(4) . .
C7 C8 C9 121.0(4) . .
C10 C9 C8 118.8(4) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C11 C10 C9 120.6(4) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C6 121.0(4) . .
C10 C11 H11 119.5 . .
C6 C11 H11 119.5 . .
N2 C12 C13 123.0(4) . .
N2 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C12 C13 C14 120.6(4) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C13 C14 C15 115.9(4) . .
C13 C14 C17 122.9(4) . .
C15 C14 C17 121.2(4) . .
C16 C15 C14 120.2(4) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
N2 C16 C15 123.2(4) . .
N2 C16 H16 118.4 . .
C15 C16 H16 118.4 . .
C18 C17 C22 119.3(5) . .
C18 C17 C14 120.0(4) . .
C22 C17 C14 120.8(4) . .
C17 C18 C19 120.0(4) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
O2 C19 C20 123.7(4) . .
O2 C19 C18 115.8(4) . .
C20 C19 C18 120.5(4) . .
C19 C20 C21 119.0(5) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
C22 C21 C20 120.9(6) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C17 120.3(5) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
O1 C23 C24 108.0(4) . .
O1 C23 H23A 110.1 . .
C24 C23 H23A 110.1 . .
O1 C23 H23B 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
O2 C24 C23 108.2(4) . .
O2 C24 H24A 110.1 . .
C23 C24 H24A 110.1 . .
O2 C24 H24B 110.1 . .
C23 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
C26 C25 C30 119.3(5) . .
C26 C25 S1 120.7(4) . .
C30 C25 S1 119.9(4) . .
C25 C26 C27 119.4(6) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C26 C27 C28 121.3(6) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C29 C28 C27 118.3(6) . .
C29 C28 C31 120.8(7) . .
C27 C28 C31 121.0(7) . .
C28 C29 C30 120.5(5) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C29 C30 C25 121.2(5) . .
C29 C30 H30 119.4 . .
C25 C30 H30 119.4 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C37 C32 C33 120(2) . .
C37 C32 C38 118(3) . .
C33 C32 C38 122(3) . .
C37 C32 C36 43.8(14) . 2_656
C33 C32 C36 76.2(18) . 2_656
C38 C32 C36 161(3) . 2_656
C34 C33 C32 120(2) . .
C34 C33 C36 63.5(15) . 2_656
C32 C33 C36 56.5(15) . 2_656
C34 C33 H33 123.0 . .
C32 C33 H33 117.0 . .
C36 C33 H33 173.4 2_656 .
C39 C34 C33 173(2) 2_656 .
C39 C34 C35 65.8(15) 2_656 .
C33 C34 C35 120.3(19) . .
C39 C34 C36 115(2) 2_656 2_656
C33 C34 C36 70.9(15) . 2_656
C35 C34 C36 49.5(11) . 2_656
C39 C34 H34 59.2 2_656 .
C33 C34 H34 115.1 . .
C35 C34 H34 124.6 . .
C36 C34 H34 173.7 2_656 .
C36 C35 C36 41(2) . 2_656
C36 C35 C34 75.9(13) . 2_656
C36 C35 C34 116.9(16) 2_656 2_656
C36 C35 C34 116.9(16) . .
C36 C35 C34 75.9(13) 2_656 .
C34 C35 C34 167(2) 2_656 .
C36 C35 C39 125.8(13) . .
C36 C35 C39 166.6(14) 2_656 .
C34 C35 C39 50.0(10) 2_656 .
C34 C35 C39 117.2(15) . .
C36 C35 C39 166.6(14) . 2_656
C36 C35 C39 125.8(13) 2_656 2_656
C34 C35 C39 117.2(15) 2_656 2_656
C34 C35 C39 50.0(10) . 2_656
C39 C35 C39 67.6(16) . 2_656
C36 C36 C37 84(2) 2_656 2_656
C36 C36 C35 69.5(11) 2_656 .
C37 C36 C35 153(3) 2_656 .
C36 C36 C37 53.2(16) 2_656 .
C37 C36 C37 31(3) 2_656 .
C35 C36 C37 123(2) . .
C36 C36 C32 142.9(15) 2_656 2_656
C37 C36 C32 59(2) 2_656 2_656
C35 C36 C32 148(2) . 2_656
C37 C36 C32 89.7(19) . 2_656
C36 C36 C34 124.1(11) 2_656 2_656
C37 C36 C34 152(3) 2_656 2_656
C35 C36 C34 54.6(11) . 2_656
C37 C36 C34 177(3) . 2_656
C32 C36 C34 93.0(19) 2_656 2_656
C36 C36 C33 169.7(13) 2_656 2_656
C37 C36 C33 106(3) 2_656 2_656
C35 C36 C33 100.2(16) . 2_656
C37 C36 C33 137.0(19) . 2_656
C32 C36 C33 47.3(13) 2_656 2_656
C34 C36 C33 45.6(11) 2_656 2_656
C36 C36 H36 174.2 2_656 .
C37 C36 H36 90.7 2_656 .
C35 C36 H36 116.0 . .
C37 C36 H36 121.2 . .
C32 C36 H36 31.7 2_656 .
C34 C36 H36 61.5 2_656 .
C33 C36 H36 16.1 2_656 .
C37 C37 C36 96(2) 2_656 2_656
C37 C37 C32 173.2(19) 2_656 .
C36 C37 C32 77(2) 2_656 .
C37 C37 C36 53.2(16) 2_656 .
C36 C37 C36 43(2) 2_656 .
C32 C37 C36 120(2) . .
C37 C37 H37 67.7 2_656 .
C36 C37 H37 163.9 2_656 .
C32 C37 H37 119.1 . .
C36 C37 H37 120.9 . .
C32 C38 H38A 109.5 . .
C32 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C32 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C32 C38 H38D 134.2 . .
H38A C38 H38D 74.6 . .
H38B C38 H38D 111.6 . .
H38C C38 H38D 36.8 . .
C32 C38 H38F 74.7 . .
H38A C38 H38F 67.2 . .
H38B C38 H38F 175.6 . .
H38C C38 H38F 69.9 . .
H38D C38 H38F 65.1 . .
C34 C39 C35 64.3(14) 2_656 .
C34 C39 C39 120.1(15) 2_656 2_656
C35 C39 C39 56.2(8) . 2_656
C34 C39 H39A 44.3 2_656 .
C35 C39 H39A 108.6 . .
C39 C39 H39A 163.9 2_656 .
C34 C39 H39B 125.5 2_656 .
C35 C39 H39B 110.1 . .
C39 C39 H39B 82.9 2_656 .
H39A C39 H39B 109.5 . .
C34 C39 H39C 123.7 2_656 .
C35 C39 H39C 109.7 . .
C39 C39 H39C 74.5 2_656 .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C39' C32' C35' 73(3) 5_667 5_667
C39' C32' C33' 138(4) 5_667 .
C35' C32' C33' 95(4) 5_667 .
C39' C32' C37' 79(3) 5_667 .
C35' C32' C37' 42(2) 5_667 .
C33' C32' C37' 120(4) . .
C39' C32' C38' 58(2) 5_667 .
C35' C32' C38' 131(3) 5_667 .
C33' C32' C38' 119(3) . .
C37' C32' C38' 121(3) . .
C39' C32' C36' 111(4) 5_667 5_667
C35' C32' C36' 49(2) 5_667 5_667
C33' C32' C36' 46(2) . 5_667
C37' C32' C36' 81(3) . 5_667
C38' C32' C36' 147(3) . 5_667
C36' C33' C32' 85(3) 5_667 .
C36' C33' C34' 49(2) 5_667 .
C32' C33' C34' 120(3) . .
C36' C33' C35' 44(2) 5_667 5_667
C32' C33' C35' 41(2) . 5_667
C34' C33' C35' 85(2) . 5_667
C36' C33' H33' 137.9 5_667 .
C32' C33' H33' 120.0 . .
C34' C33' H33' 120.0 . .
C35' C33' H33' 146.7 5_667 .
C36' C34' C37' 69(3) 5_667 5_667
C36' C34' C35' 76(3) 5_667 .
C37' C34' C35' 42(2) 5_667 .
C36' C34' C33' 62(3) 5_667 .
C37' C34' C33' 131(3) 5_667 .
C35' C34' C33' 120(3) . .
C36' C34' H34' 136.0 5_667 .
C37' C34' H34' 95.3 5_667 .
C35' C34' H34' 120.0 . .
C33' C34' H34' 120.0 . .
C37' C35' C32' 73(5) 5_667 5_667
C37' C35' C36' 126(5) 5_667 .
C32' C35' C36' 85(3) 5_667 .
C37' C35' C34' 65(4) 5_667 .
C32' C35' C34' 138(4) 5_667 .
C36' C35' C34' 120(3) . .
C37' C35' C39' 80(4) 5_667 .
C32' C35' C39' 50(2) 5_667 .
C36' C35' C39' 120(4) . .
C34' C35' C39' 120(3) . .
C37' C35' C36' 61(3) 5_667 5_667
C32' C35' C36' 113(3) 5_667 5_667
C36' C35' C36' 86(3) . 5_667
C34' C35' C36' 44.7(19) . 5_667
C39' C35' C36' 142(4) . 5_667
C37' C35' C33' 103(4) 5_667 5_667
C32' C35' C33' 44(2) 5_667 5_667
C36' C35' C33' 41(2) . 5_667
C34' C35' C33' 147(3) . 5_667
C39' C35' C33' 86(3) . 5_667
C36' C35' C33' 102(2) 5_667 5_667
C34' C36' C33' 69(3) 5_667 5_667
C34' C36' C35' 136(4) 5_667 .
C33' C36' C35' 95(3) 5_667 .
C34' C36' C37' 62(3) 5_667 .
C33' C36' C37' 131(4) 5_667 .
C35' C36' C37' 120(4) . .
C34' C36' C35' 60(3) 5_667 5_667
C33' C36' C35' 113(3) 5_667 5_667
C35' C36' C35' 94(3) . 5_667
C37' C36' C35' 38.0(18) . 5_667
C34' C36' C32' 107(4) 5_667 5_667
C33' C36' C32' 49(2) 5_667 5_667
C35' C36' C32' 46(2) . 5_667
C37' C36' C32' 148(3) . 5_667
C35' C36' C32' 110(3) 5_667 5_667
C34' C36' C36' 96(3) 5_667 5_667
C33' C36' C36' 112(3) 5_667 5_667
C35' C36' C36' 51(2) . 5_667
C37' C36' C36' 75(3) . 5_667
C35' C36' C36' 43.6(17) 5_667 5_667
C32' C36' C36' 78(2) 5_667 5_667
C34' C36' H36' 75.6 5_667 .
C33' C36' H36' 42.1 5_667 .
C35' C36' H36' 120.0 . .
C37' C36' H36' 120.0 . .
C35' C36' H36' 135.3 5_667 .
C32' C36' H36' 81.1 5_667 .
C36' C36' H36' 154.0 5_667 .
C35' C37' C34' 73(4) 5_667 5_667
C35' C37' C36' 81(4) 5_667 .
C34' C37' C36' 49(2) 5_667 .
C35' C37' C32' 65(4) 5_667 .
C34' C37' C32' 138(4) 5_667 .
C36' C37' C32' 120(3) . .
C35' C37' C39' 64(3) 5_667 5_667
C34' C37' C39' 115(3) 5_667 5_667
C36' C37' C39' 145(3) . 5_667
C32' C37' C39' 45.5(19) . 5_667
C35' C37' H37' 126.1 5_667 .
C34' C37' H37' 84.7 5_667 .
C36' C37' H37' 120.0 . .
C32' C37' H37' 120.0 . .
C39' C37' H37' 83.4 5_667 .
C39' C38' C32' 50(2) 5_667 .
C39' C38' H38D 133.1 5_667 .
C32' C38' H38D 109.5 . .
C39' C38' H38E 60.8 5_667 .
C32' C38' H38E 109.7 . .
H38D C38' H38E 109.5 . .
C39' C38' H38F 117.0 5_667 .
C32' C38' H38F 109.2 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C32' C39' C38' 72(3) 5_667 5_667
C32' C39' C35' 57(3) 5_667 .
C38' C39' C35' 129(3) 5_667 .
C32' C39' C37' 56(3) 5_667 5_667
C38' C39' C37' 115(3) 5_667 5_667
C35' C39' C37' 35.6(16) . 5_667
C32' C39' H39D 133.5 5_667 .
C38' C39' H39D 105.4 5_667 .
C35' C39' H39D 110.0 . .
C37' C39' H39D 87.3 5_667 .
C32' C39' H39E 117.0 5_667 .
C38' C39' H39E 90.9 5_667 .
C35' C39' H39E 109.6 . .
C37' C39' H39E 144.8 5_667 .
H39D C39' H39E 109.5 . .
C32' C39' H39F 52.9 5_667 .
C38' C39' H39F 22.7 5_667 .
C35' C39' H39F 108.8 . .
C37' C39' H39F 92.4 5_667 .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.281(3) 7_566
Cd1 O3 2.281(3) .
Cd1 N1 2.322(3) .
Cd1 N1 2.322(3) 7_566
Cd1 N2 2.331(3) 8_455
Cd1 N2 2.331(3) 2_666
N1 C5 1.324(5) .
N1 C1 1.329(6) .
N2 C16 1.343(6) .
N2 C12 1.345(5) .
N2 Cd1 2.331(3) 2_646
O1 C8 1.372(5) .
O1 C23 1.433(5) .
O2 C19 1.372(5) .
O2 C24 1.430(5) .
O3 S1 1.477(3) .
O4 S1 1.437(4) .
O5 S1 1.439(3) .
S1 C25 1.772(4) .
C1 C2 1.387(7) .
C1 H1 0.9300 .
C2 C3 1.383(6) .
C2 H2 0.9300 .
C3 C4 1.385(6) .
C3 C6 1.477(6) .
C4 C5 1.381(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C11 1.398(6) .
C6 C7 1.399(6) .
C7 C8 1.374(6) .
C7 H7 0.9300 .
C8 C9 1.393(6) .
C9 C10 1.385(6) .
C9 H9 0.9300 .
C10 C11 1.375(7) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.371(6) .
C12 H12 0.9300 .
C13 C14 1.392(7) .
C13 H13 0.9300 .
C14 C15 1.406(6) .
C14 C17 1.487(7) .
C15 C16 1.370(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.386(6) .
C17 C22 1.386(8) .
C18 C19 1.397(7) .
C18 H18 0.9300 .
C19 C20 1.382(8) .
C20 C21 1.383(8) .
C20 H20 0.9300 .
C21 C22 1.381(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.497(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.371(7) .
C25 C30 1.378(6) .
C26 C27 1.386(8) .
C26 H26 0.9300 .
C27 C28 1.395(10) .
C27 H27 0.9300 .
C28 C29 1.367(9) .
C28 C31 1.524(9) .
C29 C30 1.377(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C37 1.39(5) .
C32 C33 1.39(3) .
C32 C38 1.51(4) .
C32 C36 1.58(3) 2_656
C33 C34 1.39(3) .
C33 C36 1.84(3) 2_656
C33 H33 0.9957 .
C34 C39 1.24(3) 2_656
C34 C35 1.46(2) .
C34 C36 1.74(3) 2_656
C34 H34 0.9770 .
C35 C36 1.36(2) .
C35 C36 1.36(2) 2_656
C35 C34 1.46(2) 2_656
C35 C39 1.48(2) .
C35 C39 1.48(2) 2_656
C36 C36 0.95(5) 2_656
C36 C37 1.12(3) 2_656
C36 C37 1.39(3) .
C36 C32 1.58(3) 2_656
C36 C34 1.74(3) 2_656
C36 C33 1.84(3) 2_656
C36 H36 0.9257 .
C37 C37 0.71(7) 2_656
C37 C36 1.12(3) 2_656
C37 H37 0.9337 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C34 1.24(3) 2_656
C39 C39 1.64(4) 2_656
C39 H39A 0.9601 .
C39 H39B 0.9602 .
C39 H39C 0.9599 .
C32' C39' 1.20(4) 5_667
C32' C35' 1.32(5) 5_667
C32' C33' 1.39(4) .
C32' C37' 1.39(5) .
C32' C38' 1.50(5) .
C32' C36' 1.82(6) 5_667
C33' C36' 1.32(4) 5_667
C33' C34' 1.39(4) .
C33' C35' 2.00(5) 5_667
C33' H33' 0.9600 .
C34' C36' 1.13(3) 5_667
C34' C37' 1.32(4) 5_667
C34' C35' 1.39(5) .
C34' H34' 0.9600 .
C35' C37' 0.97(4) 5_667
C35' C32' 1.32(5) 5_667
C35' C36' 1.39(4) .
C35' C39' 1.51(5) .
C35' C36' 1.56(5) 5_667
C35' C33' 2.00(5) 5_667
C36' C34' 1.13(3) 5_667
C36' C33' 1.32(4) 5_667
C36' C37' 1.39(5) .
C36' C35' 1.56(5) 5_667
C36' C32' 1.82(6) 5_667
C36' C36' 2.01(6) 5_667
C36' H36' 0.9600 .
C37' C35' 0.97(4) 5_667
C37' C34' 1.32(4) 5_667
C37' C39' 1.65(4) 5_667
C37' H37' 0.9600 .
C38' C39' 1.33(4) 5_667
C38' H38D 0.9600 .
C38' H38E 0.9600 .
C38' H38F 0.9600 .
C39' C32' 1.20(4) 5_667
C39' C38' 1.33(4) 5_667
C39' C37' 1.65(4) 5_667
C39' H39D 0.9600 .
C39' H39E 0.9600 .
C39' H39F 0.9599 .
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_4
O3 Cd1 N1 C5 -24.0(4) 7_566 .
O3 Cd1 N1 C5 156.0(4) . .
N1 Cd1 N1 C5 -138(100) 7_566 .
N2 Cd1 N1 C5 67.0(4) 8_455 .
N2 Cd1 N1 C5 -113.0(4) 2_666 .
O3 Cd1 N1 C1 157.8(4) 7_566 .
O3 Cd1 N1 C1 -22.2(4) . .
N1 Cd1 N1 C1 44(100) 7_566 .
N2 Cd1 N1 C1 -111.2(4) 8_455 .
N2 Cd1 N1 C1 68.8(4) 2_666 .
O3 Cd1 O3 S1 7(100) 7_566 .
N1 Cd1 O3 S1 144.0(10) . .
N1 Cd1 O3 S1 -36.0(10) 7_566 .
N2 Cd1 O3 S1 -124.5(10) 8_455 .
N2 Cd1 O3 S1 55.5(10) 2_666 .
Cd1 O3 S1 O4 119.6(10) . .
Cd1 O3 S1 O5 -11.1(11) . .
Cd1 O3 S1 C25 -126.9(10) . .
C5 N1 C1 C2 -3.8(9) . .
Cd1 N1 C1 C2 174.6(5) . .
N1 C1 C2 C3 0.2(11) . .
C1 C2 C3 C4 3.4(9) . .
C1 C2 C3 C6 -178.6(6) . .
C2 C3 C4 C5 -3.4(7) . .
C6 C3 C4 C5 178.6(4) . .
C1 N1 C5 C4 3.7(7) . .
Cd1 N1 C5 C4 -174.5(4) . .
C3 C4 C5 N1 -0.1(8) . .
C2 C3 C6 C11 -174.7(5) . .
C4 C3 C6 C11 3.2(7) . .
C2 C3 C6 C7 8.3(7) . .
C4 C3 C6 C7 -173.9(4) . .
C11 C6 C7 C8 1.4(7) . .
C3 C6 C7 C8 178.6(4) . .
C23 O1 C8 C7 10.6(6) . .
C23 O1 C8 C9 -166.9(4) . .
C6 C7 C8 O1 -177.3(4) . .
C6 C7 C8 C9 0.0(7) . .
O1 C8 C9 C10 176.3(4) . .
C7 C8 C9 C10 -1.2(7) . .
C8 C9 C10 C11 1.0(7) . .
C9 C10 C11 C6 0.5(8) . .
C7 C6 C11 C10 -1.7(7) . .
C3 C6 C11 C10 -178.8(4) . .
C16 N2 C12 C13 -1.0(6) . .
Cd1 N2 C12 C13 179.1(3) 2_646 .
N2 C12 C13 C14 0.3(7) . .
C12 C13 C14 C15 1.1(7) . .
C12 C13 C14 C17 -178.3(5) . .
C13 C14 C15 C16 -1.8(7) . .
C17 C14 C15 C16 177.7(5) . .
C12 N2 C16 C15 0.3(7) . .
Cd1 N2 C16 C15 -179.8(4) 2_646 .
C14 C15 C16 N2 1.1(8) . .
C13 C14 C17 C18 -26.0(8) . .
C15 C14 C17 C18 154.6(5) . .
C13 C14 C17 C22 152.9(6) . .
C15 C14 C17 C22 -26.6(9) . .
C22 C17 C18 C19 -2.0(9) . .
C14 C17 C18 C19 176.8(5) . .
C24 O2 C19 C20 2.6(8) . .
C24 O2 C19 C18 -176.1(4) . .
C17 C18 C19 O2 178.8(5) . .
C17 C18 C19 C20 0.1(9) . .
O2 C19 C20 C21 -178.2(7) . .
C18 C19 C20 C21 0.5(10) . .
C19 C20 C21 C22 1.0(13) . .
C20 C21 C22 C17 -3.0(13) . .
C18 C17 C22 C21 3.5(11) . .
C14 C17 C22 C21 -175.3(7) . .
C8 O1 C23 C24 169.6(4) . .
C19 O2 C24 C23 174.2(4) . .
O1 C23 C24 O2 71.8(5) . .
O4 S1 C25 C26 -140.2(5) . .
O5 S1 C25 C26 -15.9(5) . .
O3 S1 C25 C26 102.2(5) . .
O4 S1 C25 C30 41.9(4) . .
O5 S1 C25 C30 166.1(3) . .
O3 S1 C25 C30 -75.7(4) . .
C30 C25 C26 C27 1.4(9) . .
S1 C25 C26 C27 -176.6(6) . .
C25 C26 C27 C28 -1.2(12) . .
C26 C27 C28 C29 0.7(13) . .
C26 C27 C28 C31 -179.8(9) . .
C27 C28 C29 C30 -0.4(11) . .
C31 C28 C29 C30 -179.9(7) . .
C28 C29 C30 C25 0.6(8) . .
C26 C25 C30 C29 -1.1(7) . .
S1 C25 C30 C29 176.9(4) . .
C37 C32 C33 C34 0(5) . .
C38 C32 C33 C34 -180(2) . .
C36 C32 C33 C34 1(2) 2_656 .
C37 C32 C33 C36 -1(4) . 2_656
C38 C32 C33 C36 180(3) . 2_656
C32 C33 C34 C39 -145(15) . 2_656
C36 C33 C34 C39 -145(15) 2_656 2_656
C32 C33 C34 C35 -1(3) . .
C36 C33 C34 C35 -0.2(17) 2_656 .
C32 C33 C34 C36 -1(2) . 2_656
C39 C34 C35 C36 176.8(18) 2_656 .
C33 C34 C35 C36 2(2) . .
C36 C34 C35 C36 1(3) 2_656 .
C39 C34 C35 C36 175.6(18) 2_656 2_656
C33 C34 C35 C36 0(2) . 2_656
C39 C34 C35 C34 -3.8(10) 2_656 2_656
C33 C34 C35 C34 -179(100) . 2_656
C36 C34 C35 C34 -179.4(15) 2_656 2_656
C39 C34 C35 C39 -7.1(18) 2_656 .
C33 C34 C35 C39 177.6(15) . .
C36 C34 C35 C39 177.3(16) 2_656 .
C33 C34 C35 C39 -175(2) . 2_656
C36 C34 C35 C39 -175.6(18) 2_656 2_656
C34 C35 C36 C36 178(4) 2_656 2_656
C34 C35 C36 C36 -2(5) . 2_656
C39 C35 C36 C36 -178(3) . 2_656
C39 C35 C36 C36 9(10) 2_656 2_656
C36 C35 C36 C37 -1(10) 2_656 2_656
C34 C35 C36 C37 178(12) 2_656 2_656
C34 C35 C36 C37 -2(13) . 2_656
C39 C35 C36 C37 -178(12) . 2_656
C39 C35 C36 C37 8(16) 2_656 2_656
C36 C35 C36 C37 0(5) 2_656 .
C34 C35 C36 C37 179(5) 2_656 .
C34 C35 C36 C37 -2(5) . .
C39 C35 C36 C37 -177(5) . .
C39 C35 C36 C37 9(10) 2_656 .
C36 C35 C36 C32 -178(8) 2_656 2_656
C34 C35 C36 C32 0(5) 2_656 2_656
C34 C35 C36 C32 -180(4) . 2_656
C39 C35 C36 C32 4(6) . 2_656
C39 C35 C36 C32 -169(4) 2_656 2_656
C36 C35 C36 C34 -178(4) 2_656 2_656
C34 C35 C36 C34 179.9(4) . 2_656
C39 C35 C36 C34 4.1(17) . 2_656
C39 C35 C36 C34 -170(6) 2_656 2_656
C36 C35 C36 C33 -179(5) 2_656 2_656
C34 C35 C36 C33 -0.2(14) 2_656 2_656
C34 C35 C36 C33 179.7(12) . 2_656
C39 C35 C36 C33 4(3) . 2_656
C39 C35 C36 C33 -170(5) 2_656 2_656
C33 C32 C37 C37 -1(100) . 2_656
C38 C32 C37 C37 179(100) . 2_656
C36 C32 C37 C37 -2(100) 2_656 2_656
C33 C32 C37 C36 1(6) . 2_656
C38 C32 C37 C36 -179(4) . 2_656
C33 C32 C37 C36 0(8) . .
C38 C32 C37 C36 180(5) . .
C36 C32 C37 C36 -1(4) 2_656 .
C36 C36 C37 C37 -179(19) 2_656 2_656
C35 C36 C37 C37 -179(13) . 2_656
C32 C36 C37 C37 0(15) 2_656 2_656
C34 C36 C37 C37 -156(67) 2_656 2_656
C33 C36 C37 C37 -1(19) 2_656 2_656
C37 C36 C37 C36 179(19) 2_656 2_656
C35 C36 C37 C36 0(5) . 2_656
C32 C36 C37 C36 179(6) 2_656 2_656
C34 C36 C37 C36 23(77) 2_656 2_656
C33 C36 C37 C36 178(7) 2_656 2_656
C36 C36 C37 C32 1(6) 2_656 .
C37 C36 C37 C32 -180(21) 2_656 .
C35 C36 C37 C32 1(9) . .
C32 C36 C37 C32 180(6) 2_656 .
C34 C36 C37 C32 24(82) 2_656 .
C33 C36 C37 C32 179(3) 2_656 .
C36 C35 C39 C34 -5(2) . 2_656
C36 C35 C39 C34 -12(7) 2_656 2_656
C34 C35 C39 C34 179.0(3) . 2_656
C39 C35 C39 C34 173.2(17) 2_656 2_656
C36 C35 C39 C39 -178.4(18) . 2_656
C36 C35 C39 C39 174(6) 2_656 2_656
C34 C35 C39 C39 -173.2(17) 2_656 2_656
C34 C35 C39 C39 5.9(15) . 2_656
C39' C32' C33' C36' -71(7) 5_667 5_667
C35' C32' C33' C36' 0(3) 5_667 5_667
C37' C32' C33' C36' 36(4) . 5_667
C38' C32' C33' C36' -144(4) . 5_667
C39' C32' C33' C34' -107(6) 5_667 .
C35' C32' C33' C34' -36(4) 5_667 .
C37' C32' C33' C34' 0(6) . .
C38' C32' C33' C34' -180(3) . .
C36' C32' C33' C34' -36(3) 5_667 .
C39' C32' C33' C35' -71(7) 5_667 5_667
C37' C32' C33' C35' 36(3) . 5_667
C38' C32' C33' C35' -144(5) . 5_667
C36' C32' C33' C35' 0(3) 5_667 5_667
C32' C33' C34' C36' 51(4) . 5_667
C35' C33' C34' C36' 28(2) 5_667 5_667
C36' C33' C34' C37' 0(4) 5_667 5_667
C32' C33' C34' C37' 51(5) . 5_667
C35' C33' C34' C37' 28(5) 5_667 5_667
C36' C33' C34' C35' -51(4) 5_667 .
C32' C33' C34' C35' 0(5) . .
C35' C33' C34' C35' -23(4) 5_667 .
C36' C34' C35' C37' 74(4) 5_667 5_667
C33' C34' C35' C37' 119(4) . 5_667
C36' C34' C35' C32' 74(5) 5_667 5_667
C37' C34' C35' C32' 0(4) 5_667 5_667
C33' C34' C35' C32' 119(5) . 5_667
C36' C34' C35' C36' -45(5) 5_667 .
C37' C34' C35' C36' -119(5) 5_667 .
C33' C34' C35' C36' 0(6) . .
C36' C34' C35' C39' 135(4) 5_667 .
C37' C34' C35' C39' 61(4) 5_667 .
C33' C34' C35' C39' -180(3) . .
C37' C34' C35' C36' -74(4) 5_667 5_667
C33' C34' C35' C36' 45(3) . 5_667
C36' C34' C35' C33' 0(7) 5_667 5_667
C37' C34' C35' C33' -74(7) 5_667 5_667
C33' C34' C35' C33' 45(8) . 5_667
C37' C35' C36' C34' 0(11) 5_667 5_667
C32' C35' C36' C34' -65(6) 5_667 5_667
C34' C35' C36' C34' 79(8) . 5_667
C39' C35' C36' C34' -101(6) . 5_667
C36' C35' C36' C34' 49(6) 5_667 5_667
C33' C35' C36' C34' -65(6) 5_667 5_667
C37' C35' C36' C33' 65(7) 5_667 5_667
C32' C35' C36' C33' 0(3) 5_667 5_667
C34' C35' C36' C33' 144(4) . 5_667
C39' C35' C36' C33' -36(4) . 5_667
C36' C35' C36' C33' 114(3) 5_667 5_667
C37' C35' C36' C37' -79(8) 5_667 .
C32' C35' C36' C37' -144(4) 5_667 .
C34' C35' C36' C37' 0(6) . .
C39' C35' C36' C37' 180(3) . .
C36' C35' C36' C37' -30(3) 5_667 .
C33' C35' C36' C37' -144(5) 5_667 .
C37' C35' C36' C35' -49(6) 5_667 5_667
C32' C35' C36' C35' -114(3) 5_667 5_667
C34' C35' C36' C35' 30(3) . 5_667
C39' C35' C36' C35' -150(4) . 5_667
C36' C35' C36' C35' 0.000(1) 5_667 5_667
C33' C35' C36' C35' -114(3) 5_667 5_667
C37' C35' C36' C32' 65(6) 5_667 5_667
C34' C35' C36' C32' 144(5) . 5_667
C39' C35' C36' C32' -36(3) . 5_667
C36' C35' C36' C32' 114(3) 5_667 5_667
C33' C35' C36' C32' 0(3) 5_667 5_667
C37' C35' C36' C36' -49(6) 5_667 5_667
C32' C35' C36' C36' -114(3) 5_667 5_667
C34' C35' C36' C36' 30(3) . 5_667
C39' C35' C36' C36' -150(4) . 5_667
C33' C35' C36' C36' -114(3) 5_667 5_667
C34' C36' C37' C35' -76(4) 5_667 5_667
C33' C36' C37' C35' -76(5) 5_667 5_667
C35' C36' C37' C35' 54(6) . 5_667
C32' C36' C37' C35' 0(8) 5_667 5_667
C36' C36' C37' C35' 30(4) 5_667 5_667
C33' C36' C37' C34' 0(4) 5_667 5_667
C35' C36' C37' C34' 129(5) . 5_667
C35' C36' C37' C34' 76(4) 5_667 5_667
C32' C36' C37' C34' 76(6) 5_667 5_667
C36' C36' C37' C34' 106(3) 5_667 5_667
C34' C36' C37' C32' -129(5) 5_667 .
C33' C36' C37' C32' -129(4) 5_667 .
C35' C36' C37' C32' 0(6) . .
C35' C36' C37' C32' -54(4) 5_667 .
C32' C36' C37' C32' -54(9) 5_667 .
C36' C36' C37' C32' -24(4) 5_667 .
C34' C36' C37' C39' -75(6) 5_667 5_667
C33' C36' C37' C39' -75(7) 5_667 5_667
C35' C36' C37' C39' 54(8) . 5_667
C35' C36' C37' C39' 1(4) 5_667 5_667
C32' C36' C37' C39' 1(11) 5_667 5_667
C36' C36' C37' C39' 31(6) 5_667 5_667
C39' C32' C37' C35' 78(4) 5_667 5_667
C33' C32' C37' C35' -61(5) . 5_667
C38' C32' C37' C35' 119(5) . 5_667
C36' C32' C37' C35' -36(3) 5_667 5_667
C39' C32' C37' C34' 78(5) 5_667 5_667
C35' C32' C37' C34' 0(4) 5_667 5_667
C33' C32' C37' C34' -61(6) . 5_667
C38' C32' C37' C34' 119(5) . 5_667
C36' C32' C37' C34' -36(5) 5_667 5_667
C39' C32' C37' C36' 139(4) 5_667 .
C35' C32' C37' C36' 61(4) 5_667 .
C33' C32' C37' C36' 0(6) . .
C38' C32' C37' C36' 180(3) . .
C36' C32' C37' C36' 25(4) 5_667 .
C35' C32' C37' C39' -78(4) 5_667 5_667
C33' C32' C37' C39' -139(5) . 5_667
C38' C32' C37' C39' 41(3) . 5_667
C36' C32' C37' C39' -114(3) 5_667 5_667
C35' C32' C38' C39' 2(4) 5_667 5_667
C33' C32' C38' C39' 130(4) . 5_667
C37' C32' C38' C39' -50(4) . 5_667
C36' C32' C38' C39' 78(6) 5_667 5_667
C37' C35' C39' C32' -76(4) 5_667 5_667
C36' C35' C39' C32' 50(4) . 5_667
C34' C35' C39' C32' -130(5) . 5_667
C36' C35' C39' C32' -77(5) 5_667 5_667
C33' C35' C39' C32' 28(2) 5_667 5_667
C37' C35' C39' C38' -78(5) 5_667 5_667
C32' C35' C39' C38' -2(4) 5_667 5_667
C36' C35' C39' C38' 48(6) . 5_667
C34' C35' C39' C38' -132(4) . 5_667
C36' C35' C39' C38' -78(6) 5_667 5_667
C33' C35' C39' C38' 26(4) 5_667 5_667
C32' C35' C39' C37' 76(4) 5_667 5_667
C36' C35' C39' C37' 126(6) . 5_667
C34' C35' C39' C37' -54(4) . 5_667
C36' C35' C39' C37' -1(4) 5_667 5_667
C33' C35' C39' C37' 104(4) 5_667 5_667
