#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/06/4340686.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_4340686
loop_
_publ_author_name
'Wang, Lei'
'Li, Yan-An'
'Yang, Fan'
'Liu, Qi-Kui'
'Ma, Jian-Ping'
'Dong, Yu-Bin'
_publ_section_title
;
 Cd(II)-MOF: Adsorption, Separation, and Guest-Dependent Luminescence for
 Monohalobenzenes.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9087
_journal_page_last               9094
_journal_paper_doi               10.1021/ic501100p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C71 H62.5 Cd I1.5 N4 O10.5 S2'
_chemical_formula_weight         1506.62
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.976(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.561(2)
_cell_length_b                   13.4161(5)
_cell_length_c                   18.0696(8)
_cell_measurement_reflns_used    10179
_cell_measurement_temperature    99.93(16)
_cell_measurement_theta_max      28.9480
_cell_measurement_theta_min      3.2010
_cell_volume                     6622.2(6)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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      99.93(16)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25041
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  15
_diffrn_standards_number         88841
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.8019
_exptl_absorpt_correction_T_min  0.7771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.212
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0601
_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)+(0.0736P)²+69.5497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                5091
_reflns_number_total             6149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501100p_si_005.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4340685--4340689.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C71 H62.50 Cd I1.50 N4 O10.50 S2'
_cod_database_code               4340686
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
I3 I 0.57370(11) 0.4799(3) 0.47042(19) 0.1199(13) Uani 0.25 1 d PD . 4
Cd1 Cd 0.7500 0.2500 0.5000 0.01570(15) Uani 1 2 d S . .
I1 I 0.54376(4) 0.42252(8) 0.37158(8) 0.0739(4) Uani 0.50 1 d P A 3
N1 N 0.72533(13) 0.4133(3) 0.5084(2) 0.0189(8) Uani 1 1 d . . .
N2 N 0.66831(13) 0.2029(3) 0.4723(2) 0.0180(8) Uani 1 1 d . . .
O1 O 0.63883(13) 0.9276(2) 0.36487(19) 0.0269(8) Uani 1 1 d . . .
O2 O 0.57477(12) 0.9801(3) 0.21508(19) 0.0278(8) Uani 1 1 d . . .
O3 O 0.74149(13) 0.2749(3) 0.37175(19) 0.0289(8) Uani 1 1 d . . .
O4 O 0.70444(13) 0.1722(2) 0.26050(19) 0.0264(7) Uani 1 1 d . . .
O5 O 0.77447(13) 0.2779(3) 0.2635(2) 0.0332(8) Uani 1 1 d . . .
S1 S 0.73118(4) 0.26318(8) 0.28791(6) 0.0198(3) Uani 1 1 d . B .
C1 C 0.63712(18) 0.8777(4) 0.2938(3) 0.0249(10) Uani 1 1 d . . .
H1A H 0.6122 0.8263 0.2829 0.030 Uiso 1 1 calc R . .
H1B H 0.6684 0.8467 0.2977 0.030 Uiso 1 1 calc R . .
C2 C 0.62542(17) 0.9544(4) 0.2310(3) 0.0254(10) Uani 1 1 d . . .
H2A H 0.6457 1.0130 0.2474 0.031 Uiso 1 1 calc R . .
H2B H 0.6317 0.9279 0.1848 0.031 Uiso 1 1 calc R . .
C3 C 0.6974(2) 0.4578(4) 0.4442(3) 0.0327(12) Uani 1 1 d . . .
H3 H 0.6861 0.4195 0.3996 0.039 Uiso 1 1 calc R . .
C4 C 0.6848(2) 0.5561(4) 0.4408(3) 0.0347(13) Uani 1 1 d . . .
H4 H 0.6650 0.5826 0.3947 0.042 Uiso 1 1 calc R . .
C5 C 0.70117(16) 0.6175(3) 0.5057(3) 0.0182(9) Uani 1 1 d . . .
C6 C 0.72837(17) 0.5697(3) 0.5730(3) 0.0236(10) Uani 1 1 d . . .
H6 H 0.7392 0.6055 0.6189 0.028 Uiso 1 1 calc R . .
C7 C 0.73934(17) 0.4696(3) 0.5720(3) 0.0236(10) Uani 1 1 d . . .
H7 H 0.7574 0.4399 0.6180 0.028 Uiso 1 1 calc R . .
C8 C 0.65859(15) 0.8748(3) 0.4318(3) 0.0187(9) Uani 1 1 d . . .
C9 C 0.66801(16) 0.7736(3) 0.4338(3) 0.0191(9) Uani 1 1 d . . .
H9 H 0.6596 0.7371 0.3880 0.023 Uiso 1 1 calc R . .
C10 C 0.69003(15) 0.7258(3) 0.5039(3) 0.0170(9) Uani 1 1 d . . .
C11 C 0.70234(17) 0.7819(3) 0.5716(3) 0.0216(9) Uani 1 1 d . . .
H11 H 0.7171 0.7512 0.6188 0.026 Uiso 1 1 calc R . .
C12 C 0.69271(17) 0.8836(3) 0.5690(3) 0.0223(10) Uani 1 1 d . . .
H12 H 0.7013 0.9206 0.6145 0.027 Uiso 1 1 calc R . .
C13 C 0.67042(16) 0.9302(3) 0.4992(3) 0.0205(9) Uani 1 1 d . . .
H13 H 0.6635 0.9981 0.4978 0.025 Uiso 1 1 calc R . .
C14 C 0.64152(16) 0.1772(3) 0.4009(3) 0.0194(9) Uani 1 1 d . . .
H14 H 0.6565 0.1765 0.3616 0.023 Uiso 1 1 calc R . .
C15 C 0.59257(16) 0.1516(3) 0.3827(3) 0.0222(10) Uani 1 1 d . . .
H15 H 0.5753 0.1348 0.3321 0.027 Uiso 1 1 calc R . .
C16 C 0.56922(17) 0.1509(4) 0.4404(3) 0.0248(10) Uani 1 1 d . . .
C17 C 0.59785(18) 0.1762(4) 0.5150(3) 0.0270(11) Uani 1 1 d . . .
H17 H 0.5842 0.1756 0.5559 0.032 Uiso 1 1 calc R . .
C18 C 0.64609(17) 0.2020(3) 0.5279(3) 0.0239(10) Uani 1 1 d . . .
H18 H 0.6642 0.2197 0.5778 0.029 Uiso 1 1 calc R . .
C19 C 0.55578(17) 1.0446(4) 0.1547(3) 0.0253(10) Uani 1 1 d . . .
C20 C 0.50615(17) 1.0639(4) 0.1369(3) 0.0237(10) Uani 1 1 d . . .
H20 H 0.4877 1.0339 0.1656 0.028 Uiso 1 1 calc R . .
C21 C 0.51641(17) 0.1278(4) 0.4235(3) 0.0289(11) Uani 1 1 d . . .
C22 C 0.4884(2) 0.1706(5) 0.4663(4) 0.0494(18) Uani 1 1 d . . .
H22 H 0.5034 0.2116 0.5079 0.059 Uiso 1 1 calc R . .
C23 C 0.5610(2) 1.1534(6) 0.0519(4) 0.056(2) Uani 1 1 d . . .
H23 H 0.5793 1.1840 0.0234 0.067 Uiso 1 1 calc R . .
C24 C 0.58390(19) 1.0900(5) 0.1133(3) 0.0400(14) Uani 1 1 d . . .
H24 H 0.6174 1.0785 0.1261 0.048 Uiso 1 1 calc R . .
C25 C 0.69161(18) 0.3643(4) 0.2485(3) 0.0263(10) Uani 1 1 d . . .
C26 C 0.6421(7) 0.3560(12) 0.2267(9) 0.036(3) Uani 0.53(2) 1 d PU B 1
H26 H 0.6284 0.2930 0.2261 0.043 Uiso 0.53(2) 1 d PR B 1
C27 C 0.6141(5) 0.4426(9) 0.2049(9) 0.039(3) Uani 0.53(2) 1 d PU B 1
H27 H 0.5802 0.4366 0.1896 0.047 Uiso 0.53(2) 1 d PR B 1
C28 C 0.6355(6) 0.5363(9) 0.2077(9) 0.035(3) Uani 0.53(2) 1 d PU B 1
C29 C 0.6864(6) 0.5410(12) 0.2351(8) 0.029(3) Uani 0.53(2) 1 d PU B 1
H29 H 0.7020 0.6023 0.2378 0.035 Uiso 0.53(2) 1 d PR B 1
C30 C 0.7132(11) 0.456(2) 0.2567(18) 0.028(4) Uani 0.53(2) 1 d PU B 1
H30 H 0.7468 0.4606 0.2794 0.033 Uiso 0.53(2) 1 d PR B 1
C31 C 0.6033(7) 0.6269(12) 0.1827(13) 0.068(5) Uani 0.53(2) 1 d P B 1
H31A H 0.5872 0.6421 0.2211 0.101 Uiso 0.53(2) 1 calc PR B 1
H31B H 0.5792 0.6134 0.1342 0.101 Uiso 0.53(2) 1 calc PR B 1
H31C H 0.6230 0.6826 0.1768 0.101 Uiso 0.53(2) 1 calc PR B 1
C26' C 0.6434(7) 0.3395(15) 0.2008(12) 0.039(4) Uani 0.47(2) 1 d PU B 2
H26' H 0.6314 0.2746 0.1943 0.047 Uiso 0.47(2) 1 d PR B 2
C27' C 0.6119(5) 0.4162(12) 0.1661(12) 0.042(3) Uani 0.47(2) 1 d PU B 2
H27' H 0.5801 0.4024 0.1360 0.051 Uiso 0.47(2) 1 d PR B 2
C28' C 0.6264(6) 0.5128(12) 0.1723(13) 0.042(3) Uani 0.47(2) 1 d PU B 2
C29' C 0.6727(8) 0.5379(14) 0.2152(11) 0.038(3) Uani 0.47(2) 1 d PU B 2
H29' H 0.6831 0.6038 0.2212 0.046 Uiso 0.47(2) 1 d PR B 2
C30' C 0.7070(14) 0.465(3) 0.251(2) 0.037(4) Uani 0.47(2) 1 d PU B 2
H30' H 0.7398 0.4803 0.2736 0.044 Uiso 0.47(2) 1 d PR B 2
C31' C 0.5954(8) 0.5981(19) 0.1314(17) 0.080(8) Uani 0.47(2) 1 d P B 2
H31D H 0.6030 0.6120 0.0840 0.119 Uiso 0.47(2) 1 calc PR B 2
H31E H 0.6020 0.6561 0.1639 0.119 Uiso 0.47(2) 1 calc PR B 2
H31F H 0.5615 0.5807 0.1200 0.119 Uiso 0.47(2) 1 calc PR B 2
C32 C 0.5246(2) 0.5710(4) 0.3279(4) 0.0545(15) Uani 0.50 1 d PGU . 3
C33 C 0.4930(3) 0.5772(5) 0.2532(4) 0.0549(15) Uani 0.50 1 d PGU . 3
H33A H 0.4815 0.5174 0.2243 0.066 Uiso 0.50 1 d PR . 3
C34 C 0.4779(3) 0.6698(5) 0.2203(4) 0.0549(15) Uani 0.50 1 d PGU . 3
H34A H 0.4561 0.6740 0.1687 0.066 Uiso 0.50 1 d PR . 3
C35 C 0.4945(3) 0.7562(5) 0.2621(4) 0.0538(15) Uani 0.50 1 d PGU . 3
H35A H 0.4841 0.8202 0.2394 0.065 Uiso 0.50 1 d PR . 3
C36 C 0.5261(3) 0.7501(4) 0.3368(4) 0.0526(15) Uani 0.50 1 d PGU . 3
H36A H 0.5375 0.8098 0.3657 0.063 Uiso 0.50 1 d PR . 3
C37 C 0.5412(2) 0.6575(4) 0.3697(4) 0.0536(15) Uani 0.50 1 d PGU . 3
H37A H 0.5630 0.6533 0.4213 0.064 Uiso 0.50 1 d PR . 3
C1' C 0.5113(5) 0.5027(7) 0.4985(5) 0.087(5) Uiso 0.25 1 d PG . 4
C2' C 0.5073(5) 0.5873(9) 0.5407(4) 0.087(5) Uiso 0.25 1 d PGD . 4
H2'A H 0.5326 0.6370 0.5514 0.104 Uiso 0.25 1 d PR . 4
C3' C 0.4667(6) 0.5999(11) 0.5673(6) 0.087(5) Uiso 0.25 1 d PG . 4
H3'A H 0.4639 0.6582 0.5965 0.104 Uiso 0.25 1 d PR . 4
C4' C 0.4301(6) 0.5279(13) 0.5518(8) 0.087(5) Uiso 0.25 1 d PG . 4
H4'A H 0.4021 0.5366 0.5702 0.104 Uiso 0.25 1 d PR . 4
C5' C 0.4341(6) 0.4434(12) 0.5096(8) 0.087(5) Uiso 0.25 1 d PG . 4
H5'A H 0.4088 0.3937 0.4988 0.104 Uiso 0.25 1 d PR . 4
C6' C 0.4747(5) 0.4308(8) 0.4829(6) 0.087(5) Uiso 0.25 1 d PGD . 4
H6'A H 0.4775 0.3724 0.4538 0.104 Uiso 0.25 1 d PR . 4
O2W O 0.5000 0.3159(8) 0.2500 0.036(2) Uani 0.50 2 d SPU C 4
H2C H 0.5098 0.3627 0.2837 0.054 Uiso 0.25 1 d PR C 4
H2D H 0.4959 0.2583 0.2690 0.054 Uiso 0.25 1 d PR C 4
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'
I I -0.4742 1.8119 '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
C5' I3 C3' 124.5(10) 5_666 5_666
C5' I3 C1' 60.7(7) 5_666 .
C3' I3 C1' 67.8(7) 5_666 .
C5' I3 C6' 34.0(4) 5_666 5_666
C3' I3 C6' 94.2(6) 5_666 5_666
C1' I3 C6' 27.1(6) . 5_666
C5' I3 C2' 95.2(8) 5_666 5_666
C3' I3 C2' 32.3(3) 5_666 5_666
C1' I3 C2' 35.7(6) . 5_666
C6' I3 C2' 62.6(3) 5_666 5_666
O3 Cd1 O3 180.000(1) 7_656 .
O3 Cd1 N1 90.90(13) 7_656 .
O3 Cd1 N1 89.10(13) . .
O3 Cd1 N1 89.10(13) 7_656 7_656
O3 Cd1 N1 90.90(13) . 7_656
N1 Cd1 N1 180.000(1) . 7_656
O3 Cd1 N2 88.96(13) 7_656 .
O3 Cd1 N2 91.04(13) . .
N1 Cd1 N2 88.04(12) . .
N1 Cd1 N2 91.96(12) 7_656 .
O3 Cd1 N2 91.04(13) 7_656 7_656
O3 Cd1 N2 88.96(13) . 7_656
N1 Cd1 N2 91.96(12) . 7_656
N1 Cd1 N2 88.04(12) 7_656 7_656
N2 Cd1 N2 180.00(19) . 7_656
C32 I1 H2C 94.3 . .
C7 N1 C3 116.5(4) . .
C7 N1 Cd1 124.8(3) . .
C3 N1 Cd1 118.6(3) . .
C18 N2 C14 117.3(4) . .
C18 N2 Cd1 120.5(3) . .
C14 N2 Cd1 122.2(3) . .
C8 O1 C1 116.3(3) . .
C19 O2 C2 116.9(4) . .
S1 O3 Cd1 164.5(2) . .
O5 S1 O4 115.1(2) . .
O5 S1 O3 111.7(2) . .
O4 S1 O3 111.7(2) . .
O5 S1 C25 105.9(2) . .
O4 S1 C25 107.2(2) . .
O3 S1 C25 104.2(2) . .
O1 C1 C2 107.4(4) . .
O1 C1 H1A 110.2 . .
C2 C1 H1A 110.2 . .
O1 C1 H1B 110.2 . .
C2 C1 H1B 110.2 . .
H1A C1 H1B 108.5 . .
O2 C2 C1 107.8(4) . .
O2 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
O2 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.5 . .
N1 C3 C4 123.5(5) . .
N1 C3 H3 118.2 . .
C4 C3 H3 118.2 . .
C3 C4 C5 120.8(5) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C4 115.3(4) . .
C6 C5 C10 122.0(4) . .
C4 C5 C10 122.7(4) . .
C7 C6 C5 120.4(4) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
N1 C7 C6 123.4(4) . .
N1 C7 H7 118.3 . .
C6 C7 H7 118.3 . .
O1 C8 C9 123.9(4) . .
O1 C8 C13 115.5(4) . .
C9 C8 C13 120.6(4) . .
C8 C9 C10 120.5(4) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 118.8(4) . .
C11 C10 C5 120.8(4) . .
C9 C10 C5 120.4(4) . .
C12 C11 C10 120.3(4) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C13 C12 C11 120.5(4) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C8 C13 C12 119.2(4) . .
C8 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
N2 C14 C15 123.2(4) . .
N2 C14 H14 118.4 . .
C15 C14 H14 118.4 . .
C14 C15 C16 119.7(4) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C15 C16 C17 116.6(4) . .
C15 C16 C21 121.9(4) . .
C17 C16 C21 121.5(4) . .
C18 C17 C16 120.0(5) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
N2 C18 C17 123.2(4) . .
N2 C18 H18 118.4 . .
C17 C18 H18 118.4 . .
O2 C19 C20 116.3(4) . .
O2 C19 C24 123.2(4) . .
C20 C19 C24 120.5(4) . .
C19 C20 C21 120.4(4) . 2_665
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 2_665 .
C22 C21 C20 118.9(4) . 2_645
C22 C21 C16 121.0(4) . .
C20 C21 C16 120.1(4) 2_645 .
C23 C22 C21 121.1(5) 2_645 .
C23 C22 H22 119.5 2_645 .
C21 C22 H22 119.5 . .
C22 C23 C24 120.2(5) 2_665 .
C22 C23 H23 119.9 2_665 .
C24 C23 H23 119.9 . .
C19 C24 C23 118.9(5) . .
C19 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C26 C25 C30 120.4(14) . .
C26 C25 C30' 112.0(16) . .
C30 C25 C30' 9(2) . .
C26 C25 C26' 21.6(9) . .
C30 C25 C26' 126.8(13) . .
C30' C25 C26' 118.3(16) . .
C26 C25 S1 122.7(8) . .
C30 C25 S1 115.5(11) . .
C30' C25 S1 124.1(14) . .
C26' C25 S1 116.8(9) . .
C25 C26 C27 118.3(13) . .
C25 C26 H26 118.6 . .
C27 C26 H26 123.1 . .
C25 C26 H26' 107.6 . .
C27 C26 H26' 124.0 . .
H26 C26 H26' 31.4 . .
C28 C27 C26 122.0(12) . .
C28 C27 H27 119.9 . .
C26 C27 H27 118.1 . .
C28 C27 H27' 123.2 . .
C26 C27 H27' 96.7 . .
H27 C27 H27' 47.9 . .
C27 C28 C29 117.1(11) . .
C27 C28 C31 119.4(14) . .
C29 C28 C31 123.5(13) . .
C30 C29 C28 120.1(16) . .
C30 C29 H29 120.4 . .
C28 C29 H29 119.5 . .
C30 C29 H29' 152.9 . .
C28 C29 H29' 85.8 . .
H29 C29 H29' 34.4 . .
C25 C30 C29 122(2) . .
C25 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C25 C30 H30' 139.3 . .
C29 C30 H30' 99.0 . .
H30 C30 H30' 20.2 . .
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 . .
C27' C26' C25 118.7(15) . .
C27' C26' H26 112.4 . .
C25 C26' H26 110.7 . .
C27' C26' H26' 118.1 . .
C25 C26' H26' 123.0 . .
H26 C26' H26' 40.8 . .
C28' C27' C26' 121.9(14) . .
C28' C27' H27 89.8 . .
C26' C27' H27 119.3 . .
C28' C27' H27' 117.4 . .
C26' C27' H27' 120.6 . .
H27 C27' H27' 61.2 . .
C27' C28' C29' 120.3(13) . .
C27' C28' C31' 124.4(15) . .
C29' C28' C31' 115.2(16) . .
C28' C29' C30' 121(2) . .
C28' C29' H29 147.4 . .
C30' C29' H29 91.1 . .
C28' C29' H29' 121.7 . .
C30' C29' H29' 116.9 . .
H29 C29' H29' 25.7 . .
C29' C30' C25 119(3) . .
C29' C30' H30 137.7 . .
C25 C30' H30 103.3 . .
C29' C30' H30' 122.0 . .
C25 C30' H30' 119.1 . .
H30 C30' H30' 15.8 . .
C28' C31' H31D 109.5 . .
C28' C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
C28' C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
C33 C32 C37 120.0 . .
C33 C32 C33 18.5(6) . 2_655
C37 C32 C33 118.63(13) . 2_655
C33 C32 C34 60.1(5) . 2_655
C37 C32 C34 63.4(4) . 2_655
C33 C32 C34 55.2(4) 2_655 2_655
C33 C32 I1 115.7(3) . .
C37 C32 I1 124.3(3) . .
C33 C32 I1 114.3(3) 2_655 .
C34 C32 I1 161.1(5) 2_655 .
C33 C33 C34 94.5(8) 2_655 .
C33 C33 C32 82.7(18) 2_655 .
C34 C33 C32 120.0 . .
C33 C33 C32 78.9(17) 2_655 2_655
C34 C33 C32 68.6(3) . 2_655
C32 C33 C32 160.3(6) . 2_655
C33 C33 C34 68.0(9) 2_655 2_655
C34 C33 C34 57.8(5) . 2_655
C32 C33 C34 66.1(5) . 2_655
C32 C33 C34 112.3(5) 2_655 2_655
C33 C33 H33A 92.8 2_655 .
C34 C33 H33A 120.0 . .
C32 C33 H33A 120.0 . .
C32 C33 H33A 54.8 2_655 .
C34 C33 H33A 159.6 2_655 .
C35 C34 C33 124.4(6) 2_655 .
C35 C34 C35 25.4(5) 2_655 .
C33 C34 C35 120.0 . .
C35 C34 C34 59.9(6) 2_655 2_655
C33 C34 C34 64.82(6) . 2_655
C35 C34 C34 59.67(10) . 2_655
C35 C34 C36 58.0(3) 2_655 2_655
C33 C34 C36 154.7(6) . 2_655
C35 C34 C36 73.4(4) . 2_655
C34 C34 C36 113.9(8) 2_655 2_655
C35 C34 C33 113.3(10) 2_655 2_655
C33 C34 C33 17.4(5) . 2_655
C35 C34 C33 116.8(5) . 2_655
C34 C34 C33 57.3(5) 2_655 2_655
C36 C34 C33 139.0(10) 2_655 2_655
C35 C34 C37 109.1(7) 2_655 2_655
C33 C34 C37 108.69(16) . 2_655
C35 C34 C37 127.75(19) . 2_655
C34 C34 C37 139.4(10) 2_655 2_655
C36 C34 C37 54.3(5) 2_655 2_655
C33 C34 C37 103.8(5) 2_655 2_655
C35 C34 C32 139.5(8) 2_655 2_655
C33 C34 C32 56.2(5) . 2_655
C35 C34 C32 162.9(6) . 2_655
C34 C34 C32 108.0(6) 2_655 2_655
C36 C34 C32 104.2(7) 2_655 2_655
C33 C34 C32 53.78(19) 2_655 2_655
C37 C34 C32 52.5(4) 2_655 2_655
C35 C34 H34A 109.7 2_655 .
C33 C34 H34A 120.0 . .
C35 C34 H34A 120.0 . .
C34 C34 H34A 158.5 2_655 .
C36 C34 H34A 51.8 2_655 .
C33 C34 H34A 120.2 2_655 .
C37 C34 H34A 21.2 2_655 .
C32 C34 H34A 66.5 2_655 .
C35 C35 C34 77.6(8) 2_655 2_655
C35 C35 C36 111.8(16) 2_655 .
C34 C35 C36 64.1(5) 2_655 .
C35 C35 C34 77.0(8) 2_655 .
C34 C35 C34 60.4(5) 2_655 .
C36 C35 C34 120.0 . .
C35 C35 C36 48.9(12) 2_655 2_655
C34 C35 C36 101.4(5) 2_655 2_655
C36 C35 C36 159.7(7) . 2_655
C34 C35 C36 55.54(14) . 2_655
C35 C35 H35A 81.6 2_655 .
C34 C35 H35A 158.4 2_655 .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 68.2 2_655 .
C35 C36 C37 120.0 . .
C35 C36 C34 57.8(5) . 2_655
C37 C36 C34 66.2(4) . 2_655
C35 C36 C35 19.3(5) . 2_655
C37 C36 C35 117.24(10) . 2_655
C34 C36 C35 51.0(4) 2_655 2_655
C35 C36 H36A 120.0 . .
C37 C36 H36A 120.0 . .
C34 C36 H36A 159.3 2_655 .
C35 C36 H36A 119.1 2_655 .
C36 C37 C32 120.0 . .
C36 C37 C34 59.47(8) . 2_655
C32 C37 C34 64.08(10) . 2_655
C36 C37 H37A 120.0 . .
C32 C37 H37A 120.0 . .
C34 C37 H37A 160.9 2_655 .
C1' C1' C6' 112(3) 5_666 5_666
C1' C1' C2' 79(2) 5_666 .
C6' C1' C2' 34.1(13) 5_666 .
C1' C1' C6' 42(2) 5_666 .
C6' C1' C6' 153.4(14) 5_666 .
C2' C1' C6' 120.0 . .
C1' C1' C2' 73.6(17) 5_666 5_666
C6' C1' C2' 169.9(14) 5_666 5_666
C2' C1' C2' 152.5(11) . 5_666
C6' C1' C2' 32.8(11) . 5_666
C1' C1' C5' 162(2) 5_666 5_666
C6' C1' C5' 51.9(10) 5_666 5_666
C2' C1' C5' 85.8(7) . 5_666
C6' C1' C5' 154.1(7) . 5_666
C2' C1' C5' 121.3(15) 5_666 5_666
C1' C1' I3 162(2) 5_666 .
C6' C1' I3 85.7(14) 5_666 .
C2' C1' I3 118.9(3) . .
C6' C1' I3 120.8(3) . .
C2' C1' I3 88.6(11) 5_666 .
C5' C1' I3 34.2(5) 5_666 .
C1' C1' C3' 116(2) 5_666 5_666
C6' C1' C3' 130.0(18) 5_666 5_666
C2' C1' C3' 164.1(6) . 5_666
C6' C1' C3' 75.8(7) . 5_666
C2' C1' C3' 43.0(7) 5_666 5_666
C5' C1' C3' 78.4(9) 5_666 5_666
I3 C1' C3' 45.8(6) . 5_666
C6' C2' C1' 44.5(15) 5_666 .
C6' C2' C3' 163.3(15) 5_666 .
C1' C2' C3' 120.0 . .
C6' C2' C1' 71.4(16) 5_666 5_666
C1' C2' C1' 27.5(10) . 5_666
C3' C2' C1' 92.7(10) . 5_666
C6' C2' I3 126.1(18) 5_666 5_666
C1' C2' I3 83.2(4) . 5_666
C3' C2' I3 37.3(4) . 5_666
C1' C2' I3 55.7(9) 5_666 5_666
C6' C2' H2'A 75.8 5_666 .
C1' C2' H2'A 120.0 . .
C3' C2' H2'A 120.0 . .
C1' C2' H2'A 147.2 5_666 .
I3 C2' H2'A 156.0 5_666 .
C4' C3' C2' 120.0 . .
C4' C3' I3 13.7(3) . 5_666
C2' C3' I3 110.3(5) . 5_666
C4' C3' C1' 75.8(6) . 5_666
C2' C3' C1' 44.3(6) . 5_666
I3 C3' C1' 66.4(7) 5_666 5_666
C4' C3' H3'A 120.0 . .
C2' C3' H3'A 120.0 . .
I3 C3' H3'A 128.6 5_666 .
C1' C3' H3'A 164.1 5_666 .
I3 C4' C3' 110.7(18) 5_666 .
I3 C4' C5' 44(3) 5_666 .
C3' C4' C5' 120.0 . .
I3 C4' H4'A 111.8 5_666 .
C3' C4' H4'A 120.0 . .
C5' C4' H4'A 120.0 . .
I3 C5' C4' 14.0(7) 5_666 .
I3 C5' C6' 118.8(6) 5_666 .
C4' C5' C6' 120.0 . .
I3 C5' C1' 85.1(10) 5_666 5_666
C4' C5' C1' 85.8(8) . 5_666
C6' C5' C1' 34.3(8) . 5_666
I3 C5' H5'A 119.2 5_666 .
C4' C5' H5'A 120.0 . .
C6' C5' H5'A 120.0 . .
C1' C5' H5'A 154.1 5_666 .
C2' C6' C1' 101.4(19) 5_666 5_666
C2' C6' C5' 163.3(16) 5_666 .
C1' C6' C5' 93.8(14) 5_666 .
C2' C6' C1' 75.8(14) 5_666 .
C1' C6' C1' 26.6(15) 5_666 .
C5' C6' C1' 120.0 . .
C2' C6' I3 163.3(12) 5_666 5_666
C1' C6' I3 67.2(15) 5_666 5_666
C5' C6' I3 27.2(4) . 5_666
C1' C6' I3 93.7(4) . 5_666
C2' C6' H6'A 44.5 5_666 .
C1' C6' H6'A 145.9 5_666 .
C5' C6' H6'A 120.0 . .
C1' C6' H6'A 120.0 . .
I3 C6' H6'A 145.6 5_666 .
H2C O2W H2D 115.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I3 C5' 1.135(12) 5_666
I3 C3' 1.575(12) 5_666
I3 C1' 2.013(12) .
I3 C6' 2.178(13) 5_666
I3 C2' 2.436(13) 5_666
Cd1 O3 2.283(3) 7_656
Cd1 O3 2.283(3) .
Cd1 N1 2.320(4) .
Cd1 N1 2.320(4) 7_656
Cd1 N2 2.326(4) .
Cd1 N2 2.326(4) 7_656
I1 C32 2.154(6) .
I1 H2C 1.7911 .
N1 C7 1.334(6) .
N1 C3 1.340(6) .
N2 C18 1.337(6) .
N2 C14 1.339(6) .
O1 C8 1.373(5) .
O1 C1 1.436(6) .
O2 C19 1.374(5) .
O2 C2 1.432(5) .
O3 S1 1.465(4) .
O4 S1 1.449(3) .
O5 S1 1.443(4) .
S1 C25 1.776(5) .
C1 C2 1.497(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.365(7) .
C3 H3 0.9300 .
C4 C5 1.397(7) .
C4 H4 0.9300 .
C5 C6 1.393(6) .
C5 C10 1.486(6) .
C6 C7 1.380(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.382(6) .
C8 C13 1.384(6) .
C9 C10 1.395(6) .
C9 H9 0.9300 .
C10 C11 1.392(6) .
C11 C12 1.390(7) .
C11 H11 0.9300 .
C12 C13 1.385(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.383(6) .
C14 H14 0.9300 .
C15 C16 1.393(7) .
C15 H15 0.9300 .
C16 C17 1.399(7) .
C16 C21 1.482(6) .
C17 C18 1.373(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.383(7) .
C19 C24 1.389(7) .
C20 C21 1.390(6) 2_665
C20 H20 0.9300 .
C21 C22 1.387(7) .
C21 C20 1.390(6) 2_645
C22 C23 1.372(8) 2_645
C22 H22 0.9300 .
C23 C22 1.372(8) 2_665
C23 C24 1.399(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.357(19) .
C25 C30 1.36(3) .
C26 C27 1.401(19) .
C26 H26 0.9300 .
C27 C28 1.392(16) .
C27 H27 0.9301 .
C28 C29 1.393(18) .
C28 C31 1.512(19) .
C29 C30 1.37(3) .
C29 H29 0.9302 .
C29 H29' 0.8773 .
C30 H30 0.9299 .
C30 H30' 0.8037 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C26' C27' 1.39(2) .
C26' H26 0.9466 .
C26' H26' 0.9300 .
C27' C28' 1.36(2) .
C27' H27 1.1410 .
C27' H27' 0.9300 .
C28' C29' 1.36(2) .
C28' C31' 1.50(2) .
C29' C30' 1.40(3) .
C29' H29 1.1903 .
C29' H29' 0.9300 .
C30' H30 1.1037 .
C30' H30' 0.9302 .
C31' H31D 0.9600 .
C31' H31E 0.9600 .
C31' H31F 0.9600 .
C32 C33 1.3900 .
C32 C37 1.3900 .
C32 C33 1.405(14) 2_655
C32 C34 1.575(7) 2_655
C33 C33 0.449(15) 2_655
C33 C34 1.3900 .
C33 C32 1.405(13) 2_655
C33 C34 1.494(7) 2_655
C33 H33A 0.9600 .
C34 C35 1.387(9) 2_655
C34 C35 1.3900 .
C34 C34 1.398(14) 2_655
C34 C36 1.474(10) 2_655
C34 C33 1.494(9) 2_655
C34 C37 1.566(12) 2_655
C34 C32 1.575(8) 2_655
C34 H34A 0.9600 .
C35 C35 0.611(13) 2_655
C35 C34 1.387(7) 2_655
C35 C36 1.3900 .
C35 C36 1.713(14) 2_655
C35 H35A 0.9599 .
C36 C37 1.3900 .
C36 C34 1.474(8) 2_655
C36 C35 1.713(14) 2_655
C36 H36A 0.9600 .
C37 C34 1.566(13) 2_655
C37 H37A 0.9600 .
C1' C1' 0.67(2) 5_666
C1' C6' 0.99(2) 5_666
C1' C2' 1.3900 .
C1' C6' 1.3900 .
C1' C2' 1.42(2) 5_666
C1' C5' 1.76(2) 5_666
C1' C3' 2.03(2) 5_666
C2' C6' 0.79(2) 5_666
C2' C3' 1.3900 .
C2' C1' 1.42(2) 5_666
C2' I3 2.436(15) 5_666
C2' H2'A 0.9600 .
C3' C4' 1.3900 .
C3' I3 1.575(18) 5_666
C3' C1' 2.03(3) 5_666
C3' H3'A 0.9600 .
C4' I3 0.397(16) 5_666
C4' C5' 1.3900 .
C4' H4'A 0.9598 .
C5' I3 1.135(19) 5_666
C5' C6' 1.3900 .
C5' C1' 1.76(2) 5_666
C5' H5'A 0.9601 .
C6' C2' 0.79(3) 5_666
C6' C1' 0.99(2) 5_666
C6' I3 2.178(16) 5_666
C6' H6'A 0.9600 .
O2W H2C 0.8617 .
O2W H2D 0.8672 .
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 C7 29.3(4) 7_656 .
O3 Cd1 N1 C7 -150.7(4) . .
N1 Cd1 N1 C7 -127(100) 7_656 .
N2 Cd1 N1 C7 118.2(4) . .
N2 Cd1 N1 C7 -61.8(4) 7_656 .
O3 Cd1 N1 C3 -155.1(4) 7_656 .
O3 Cd1 N1 C3 24.9(4) . .
N1 Cd1 N1 C3 49(100) 7_656 .
N2 Cd1 N1 C3 -66.2(4) . .
N2 Cd1 N1 C3 113.8(4) 7_656 .
O3 Cd1 N2 C18 17.4(3) 7_656 .
O3 Cd1 N2 C18 -162.6(3) . .
N1 Cd1 N2 C18 -73.6(3) . .
N1 Cd1 N2 C18 106.4(3) 7_656 .
N2 Cd1 N2 C18 139(100) 7_656 .
O3 Cd1 N2 C14 -163.6(3) 7_656 .
O3 Cd1 N2 C14 16.4(3) . .
N1 Cd1 N2 C14 105.5(3) . .
N1 Cd1 N2 C14 -74.5(3) 7_656 .
N2 Cd1 N2 C14 -42(100) 7_656 .
O3 Cd1 O3 S1 64(100) 7_656 .
N1 Cd1 O3 S1 -142.4(9) . .
N1 Cd1 O3 S1 37.6(9) 7_656 .
N2 Cd1 O3 S1 -54.3(9) . .
N2 Cd1 O3 S1 125.7(9) 7_656 .
Cd1 O3 S1 O5 -120.8(8) . .
Cd1 O3 S1 O4 9.8(9) . .
Cd1 O3 S1 C25 125.3(8) . .
C8 O1 C1 C2 -167.3(4) . .
C19 O2 C2 C1 -175.3(4) . .
O1 C1 C2 O2 -73.6(5) . .
C7 N1 C3 C4 2.5(8) . .
Cd1 N1 C3 C4 -173.5(5) . .
N1 C3 C4 C5 0.7(9) . .
C3 C4 C5 C6 -3.3(8) . .
C3 C4 C5 C10 177.4(5) . .
C4 C5 C6 C7 2.8(7) . .
C10 C5 C6 C7 -177.9(4) . .
C3 N1 C7 C6 -3.0(7) . .
Cd1 N1 C7 C6 172.7(4) . .
C5 C6 C7 N1 0.3(8) . .
C1 O1 C8 C9 -12.4(6) . .
C1 O1 C8 C13 165.6(4) . .
O1 C8 C9 C10 177.4(4) . .
C13 C8 C9 C10 -0.6(7) . .
C8 C9 C10 C11 -0.1(7) . .
C8 C9 C10 C5 -178.6(4) . .
C6 C5 C10 C11 -6.5(7) . .
C4 C5 C10 C11 172.7(5) . .
C6 C5 C10 C9 172.0(4) . .
C4 C5 C10 C9 -8.7(7) . .
C9 C10 C11 C12 0.1(7) . .
C5 C10 C11 C12 178.6(4) . .
C10 C11 C12 C13 0.5(7) . .
O1 C8 C13 C12 -176.9(4) . .
C9 C8 C13 C12 1.2(7) . .
C11 C12 C13 C8 -1.1(7) . .
C18 N2 C14 C15 0.9(6) . .
Cd1 N2 C14 C15 -178.2(3) . .
N2 C14 C15 C16 -0.6(7) . .
C14 C15 C16 C17 -0.5(7) . .
C14 C15 C16 C21 177.6(5) . .
C15 C16 C17 C18 1.4(7) . .
C21 C16 C17 C18 -176.8(5) . .
C14 N2 C18 C17 0.0(7) . .
Cd1 N2 C18 C17 179.1(4) . .
C16 C17 C18 N2 -1.2(8) . .
C2 O2 C19 C20 176.1(4) . .
C2 O2 C19 C24 -4.6(7) . .
O2 C19 C20 C21 -179.7(5) . 2_665
C24 C19 C20 C21 1.0(8) . 2_665
C15 C16 C21 C22 -148.7(6) . .
C17 C16 C21 C22 29.3(8) . .
C15 C16 C21 C20 30.0(8) . 2_645
C17 C16 C21 C20 -151.9(5) . 2_645
C20 C21 C22 C23 -2.3(11) 2_645 2_645
C16 C21 C22 C23 176.5(7) . 2_645
O2 C19 C24 C23 179.0(6) . .
C20 C19 C24 C23 -1.7(9) . .
C22 C23 C24 C19 0.5(11) 2_665 .
O5 S1 C25 C26 148.2(9) . .
O4 S1 C25 C26 24.8(9) . .
O3 S1 C25 C26 -93.8(9) . .
O5 S1 C25 C30 -45.5(16) . .
O4 S1 C25 C30 -168.9(16) . .
O3 S1 C25 C30 72.5(16) . .
O5 S1 C25 C30' -45(2) . .
O4 S1 C25 C30' -169(2) . .
O3 S1 C25 C30' 73(2) . .
O5 S1 C25 C26' 124.2(10) . .
O4 S1 C25 C26' 0.8(10) . .
O3 S1 C25 C26' -117.8(10) . .
C30 C25 C26 C27 7(2) . .
C30' C25 C26 C27 5(2) . .
C26' C25 C26 C27 -107(4) . .
S1 C25 C26 C27 172.5(9) . .
C25 C26 C27 C28 -2.3(19) . .
C26 C27 C28 C29 -1.6(19) . .
C26 C27 C28 C31 179.4(14) . .
C27 C28 C29 C30 1(2) . .
C31 C28 C29 C30 180.0(19) . .
C26 C25 C30 C29 -8(3) . .
C30' C25 C30 C29 7(20) . .
C26' C25 C30 C29 17(4) . .
S1 C25 C30 C29 -174.3(18) . .
C28 C29 C30 C25 4(3) . .
C26 C25 C26' C27' 71(4) . .
C30 C25 C26' C27' -9(3) . .
C30' C25 C26' C27' -7(3) . .
S1 C25 C26' C27' -177.3(11) . .
C25 C26' C27' C28' 4(2) . .
C26' C27' C28' C29' -2(3) . .
C26' C27' C28' C31' 175.2(17) . .
C27' C28' C29' C30' 3(3) . .
C31' C28' C29' C30' -174(2) . .
C28' C29' C30' C25 -6(4) . .
C26 C25 C30' C29' -15(4) . .
C30 C25 C30' C29' 179(100) . .
C26' C25 C30' C29' 8(4) . .
S1 C25 C30' C29' 177.6(19) . .
C37 C32 C33 C33 91.02(11) . 2_655
C34 C32 C33 C33 69.2(4) 2_655 2_655
I1 C32 C33 C33 -89.9(4) . 2_655
C37 C32 C33 C34 0.0 . .
C33 C32 C33 C34 -91.02(11) 2_655 .
C34 C32 C33 C34 -21.8(4) 2_655 .
I1 C32 C33 C34 179.0(4) . .
C37 C32 C33 C32 111.3(10) . 2_655
C33 C32 C33 C32 20.3(10) 2_655 2_655
C34 C32 C33 C32 89.5(12) 2_655 2_655
I1 C32 C33 C32 -69.7(9) . 2_655
C37 C32 C33 C34 21.8(4) . 2_655
C33 C32 C33 C34 -69.2(4) 2_655 2_655
I1 C32 C33 C34 -159.1(6) . 2_655
C33 C33 C34 C35 -54.4(17) 2_655 2_655
C32 C33 C34 C35 29.7(7) . 2_655
C32 C33 C34 C35 -130.6(10) 2_655 2_655
C34 C33 C34 C35 6.0(4) 2_655 2_655
C33 C33 C34 C35 -84.1(17) 2_655 .
C32 C33 C34 C35 0.0 . .
C32 C33 C34 C35 -160.3(7) 2_655 .
C34 C33 C34 C35 -23.7(4) 2_655 .
C33 C33 C34 C34 -60.5(15) 2_655 2_655
C32 C33 C34 C34 23.7(4) . 2_655
C32 C33 C34 C34 -136.6(9) 2_655 2_655
C33 C33 C34 C36 32.6(14) 2_655 2_655
C32 C33 C34 C36 116.8(16) . 2_655
C32 C33 C34 C36 -43.5(14) 2_655 2_655
C34 C33 C34 C36 93.1(16) 2_655 2_655
C32 C33 C34 C33 84.1(17) . 2_655
C32 C33 C34 C33 -76.2(15) 2_655 2_655
C34 C33 C34 C33 60.5(15) 2_655 2_655
C33 C33 C34 C37 76.2(14) 2_655 2_655
C32 C33 C34 C37 160.3(9) . 2_655
C32 C33 C34 C37 0.0(6) 2_655 2_655
C34 C33 C34 C37 136.6(11) 2_655 2_655
C33 C33 C34 C32 76.2(15) 2_655 2_655
C32 C33 C34 C32 160.3(7) . 2_655
C34 C33 C34 C32 136.6(9) 2_655 2_655
C33 C34 C35 C35 107.8(14) . 2_655
C34 C34 C35 C35 82.9(14) 2_655 2_655
C36 C34 C35 C35 -48.7(10) 2_655 2_655
C33 C34 C35 C35 88.3(15) 2_655 2_655
C37 C34 C35 C35 -48.4(12) 2_655 2_655
C32 C34 C35 C35 35.9(17) 2_655 2_655
C35 C34 C35 C34 -82.9(14) 2_655 2_655
C33 C34 C35 C34 24.9(5) . 2_655
C36 C34 C35 C34 -131.6(11) 2_655 2_655
C33 C34 C35 C34 5.4(4) 2_655 2_655
C37 C34 C35 C34 -131.3(13) 2_655 2_655
C32 C34 C35 C34 -47.0(15) 2_655 2_655
C35 C34 C35 C36 -107.8(14) 2_655 .
C33 C34 C35 C36 0.0 . .
C34 C34 C35 C36 -24.9(5) 2_655 .
C36 C34 C35 C36 -156.5(8) 2_655 .
C33 C34 C35 C36 -19.5(6) 2_655 .
C37 C34 C35 C36 -156.2(11) 2_655 .
C32 C34 C35 C36 -71.9(16) 2_655 .
C35 C34 C35 C36 48.7(10) 2_655 2_655
C33 C34 C35 C36 156.5(8) . 2_655
C34 C34 C35 C36 131.6(11) 2_655 2_655
C33 C34 C35 C36 137.0(11) 2_655 2_655
C37 C34 C35 C36 0.3(5) 2_655 2_655
C32 C34 C35 C36 84.6(16) 2_655 2_655
C35 C35 C36 C37 -87.19(11) 2_655 .
C34 C35 C36 C37 -24.0(4) 2_655 .
C34 C35 C36 C37 0.0 . .
C36 C35 C36 C37 -71.2(6) 2_655 .
C35 C35 C36 C34 -63.2(4) 2_655 2_655
C34 C35 C36 C34 24.0(4) . 2_655
C36 C35 C36 C34 -47.2(5) 2_655 2_655
C34 C35 C36 C35 63.2(4) 2_655 2_655
C34 C35 C36 C35 87.19(11) . 2_655
C36 C35 C36 C35 16.0(5) 2_655 2_655
C35 C36 C37 C32 0.0 . .
C34 C36 C37 C32 -22.1(5) 2_655 .
C35 C36 C37 C32 -21.8(6) 2_655 .
C35 C36 C37 C34 22.1(5) . 2_655
C35 C36 C37 C34 0.3(3) 2_655 2_655
C33 C32 C37 C36 0.0 . .
C33 C32 C37 C36 21.2(7) 2_655 .
C34 C32 C37 C36 21.1(4) 2_655 .
I1 C32 C37 C36 -179.0(4) . .
C33 C32 C37 C34 -21.1(4) . 2_655
C33 C32 C37 C34 0.0(5) 2_655 2_655
I1 C32 C37 C34 159.9(6) . 2_655
C5' I3 C1' C1' 162(5) 5_666 5_666
C3' I3 C1' C1' 4(5) 5_666 5_666
C6' I3 C1' C1' 170(6) 5_666 5_666
C2' I3 C1' C1' -2(4) 5_666 5_666
C5' I3 C1' C6' -7.9(5) 5_666 5_666
C3' I3 C1' C6' -166.4(12) 5_666 5_666
C2' I3 C1' C6' -171.6(14) 5_666 5_666
C5' I3 C1' C2' -16.0(4) 5_666 .
C3' I3 C1' C2' -174.5(5) 5_666 .
C6' I3 C1' C2' -8.1(8) 5_666 .
C2' I3 C1' C2' -179.7(7) 5_666 .
C5' I3 C1' C6' 170.4(6) 5_666 .
C3' I3 C1' C6' 11.9(4) 5_666 .
C6' I3 C1' C6' 178.3(9) 5_666 .
C2' I3 C1' C6' 6.7(6) 5_666 .
C5' I3 C1' C2' 163.8(11) 5_666 5_666
C3' I3 C1' C2' 5.2(3) 5_666 5_666
C6' I3 C1' C2' 171.6(14) 5_666 5_666
C3' I3 C1' C5' -158.5(9) 5_666 5_666
C6' I3 C1' C5' 7.9(5) 5_666 5_666
C2' I3 C1' C5' -163.8(11) 5_666 5_666
C5' I3 C1' C3' 158.5(9) 5_666 5_666
C6' I3 C1' C3' 166.4(12) 5_666 5_666
C2' I3 C1' C3' -5.2(3) 5_666 5_666
C1' C1' C2' C6' -165(3) 5_666 5_666
C6' C1' C2' C6' -171.8(18) . 5_666
C2' C1' C2' C6' -165(3) 5_666 5_666
C5' C1' C2' C6' 5.6(15) 5_666 5_666
I3 C1' C2' C6' 14.5(17) . 5_666
C3' C1' C2' C6' 0.0(17) 5_666 5_666
C1' C1' C2' C3' 6.9(15) 5_666 .
C6' C1' C2' C3' 171.8(18) 5_666 .
C6' C1' C2' C3' 0.0 . .
C2' C1' C2' C3' 6.9(15) 5_666 .
C5' C1' C2' C3' 177.4(4) 5_666 .
I3 C1' C2' C3' -173.7(2) . .
C3' C1' C2' C3' 171.8(18) 5_666 .
C6' C1' C2' C1' 165(3) 5_666 5_666
C6' C1' C2' C1' -6.9(15) . 5_666
C2' C1' C2' C1' 0.0(7) 5_666 5_666
C5' C1' C2' C1' 170.5(18) 5_666 5_666
I3 C1' C2' C1' 179.4(16) . 5_666
C3' C1' C2' C1' 165(3) 5_666 5_666
C1' C1' C2' I3 0.4(12) 5_666 5_666
C6' C1' C2' I3 165(2) 5_666 5_666
C6' C1' C2' I3 -6.5(3) . 5_666
C2' C1' C2' I3 0.4(13) 5_666 5_666
C5' C1' C2' I3 170.9(7) 5_666 5_666
I3 C1' C2' I3 179.8(4) . 5_666
C3' C1' C2' I3 165(2) 5_666 5_666
C6' C2' C3' C4' 20(4) 5_666 .
C1' C2' C3' C4' 0.0 . .
C1' C2' C3' C4' 3.2(7) 5_666 .
I3 C2' C3' C4' 10.7(6) 5_666 .
C6' C2' C3' I3 10(4) 5_666 5_666
C1' C2' C3' I3 -10.7(6) . 5_666
C1' C2' C3' I3 -7.5(3) 5_666 5_666
C6' C2' C3' C1' 17(4) 5_666 5_666
C1' C2' C3' C1' -3.2(7) . 5_666
I3 C2' C3' C1' 7.5(3) 5_666 5_666
C2' C3' C4' I3 -47(3) . 5_666
C1' C3' C4' I3 -45(2) 5_666 5_666
C2' C3' C4' C5' 0.0 . .
I3 C3' C4' C5' 47(3) 5_666 .
C1' C3' C4' C5' 2.3(6) 5_666 .
C3' C4' C5' I3 -89(3) . 5_666
I3 C4' C5' C6' 89(3) 5_666 .
C3' C4' C5' C6' 0.0 . .
I3 C4' C5' C1' 87(2) 5_666 5_666
C3' C4' C5' C1' -2.6(6) . 5_666
I3 C5' C6' C2' -144(5) 5_666 5_666
C4' C5' C6' C2' -160(4) . 5_666
C1' C5' C6' C2' -155(5) 5_666 5_666
I3 C5' C6' C1' 11.4(5) 5_666 5_666
C4' C5' C6' C1' -4.6(11) . 5_666
I3 C5' C6' C1' 16.0(9) 5_666 .
C4' C5' C6' C1' 0.0 . .
C1' C5' C6' C1' 4.6(11) 5_666 .
C4' C5' C6' I3 -16.0(9) . 5_666
C1' C5' C6' I3 -11.4(5) 5_666 5_666
C1' C1' C6' C2' 164(4) 5_666 5_666
C6' C1' C6' C2' 164(3) 5_666 5_666
C2' C1' C6' C2' 174.1(14) . 5_666
C5' C1' C6' C2' 0.0(11) 5_666 5_666
I3 C1' C6' C2' -12.4(13) . 5_666
C3' C1' C6' C2' -3.6(10) 5_666 5_666
C6' C1' C6' C1' 0.0(9) 5_666 5_666
C2' C1' C6' C1' 10(2) . 5_666
C2' C1' C6' C1' -164(4) 5_666 5_666
C5' C1' C6' C1' -164(3) 5_666 5_666
I3 C1' C6' C1' -176(2) . 5_666
C3' C1' C6' C1' -167(3) 5_666 5_666
C1' C1' C6' C5' -10(2) 5_666 .
C6' C1' C6' C5' -10.3(18) 5_666 .
C2' C1' C6' C5' 0.0 . .
C2' C1' C6' C5' -174.1(14) 5_666 .
C5' C1' C6' C5' -174.1(10) 5_666 .
I3 C1' C6' C5' 173.5(3) . .
C3' C1' C6' C5' -177.7(5) 5_666 .
C1' C1' C6' I3 -3.0(18) 5_666 5_666
C6' C1' C6' I3 -3.0(15) 5_666 5_666
C2' C1' C6' I3 7.2(4) . 5_666
C2' C1' C6' I3 -166.9(18) 5_666 5_666
C5' C1' C6' I3 -166.9(13) 5_666 5_666
I3 C1' C6' I3 -179.2(5) . 5_666
C3' C1' C6' I3 -170.5(7) 5_666 5_666
