#------------------------------------------------------------------------------
#$Date: 2017-12-18 10:38:47 +0200 (Mon, 18 Dec 2017) $
#$Revision: 204312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/10/7121008.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_7121008
loop_
_publ_author_name
'Chris L. Vonnegut'
'Airlia M. Shonkwiler'
'Lev N. Zakharov'
'Michael M. Haley'
'Darren W. Johnson'
_publ_section_title
;
 Harnessing solid-state packing for selective detection of chloride in a
 macrocyclic anionophore
;
_journal_name_full               'Chemical Communications'
_journal_page_first              9506
_journal_page_last               9509
_journal_paper_doi               10.1039/c6cc03795j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C38.25 H44.5 Cl3.5 N3 O2 S2'
_chemical_formula_weight         766.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.088(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.7737(8)
_cell_length_b                   31.7155(12)
_cell_length_c                   24.6016(10)
_cell_measurement_reflns_used    8735
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.12
_cell_measurement_theta_min      2.61
_cell_volume                     16047.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  optics
_diffrn_radiation_source         'fine-focus Incoatec I\mS'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            101170
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    3.627
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6440
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1774
_refine_ls_number_reflns         16467
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.1091
_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)+(0.3000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3280
_refine_ls_wR_factor_ref         0.3530
_reflns_number_gt                11865
_reflns_number_total             16467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Chem-Comm-2016-52-9506-2.cif
_cod_data_source_block           cu_mh140_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C38.25 H44.50 Cl3.50 N3 O2 S2'
_cod_database_code               7121008
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S1A S 0.46271(14) 0.43407(10) 0.42851(13) 0.0981(9) Uani 1 1 d . . .
S2A S 0.43560(12) 0.41893(7) 0.34837(12) 0.0803(7) Uani 1 1 d . . .
Cl1A Cl 0.59099(11) 0.32025(6) 0.48569(9) 0.0682(6) Uani 1 1 d . . .
O1A O 0.6811(4) 0.4755(2) 0.4831(3) 0.094(2) Uani 1 1 d . . .
O2A O 0.3941(3) 0.24861(17) 0.3414(3) 0.0667(15) Uani 1 1 d . . .
N1A N 0.6213(3) 0.26132(18) 0.5760(2) 0.0436(14) Uani 1 1 d . . .
H1AA H 0.6116 0.2761 0.5456 0.052 Uiso 1 1 calc R . .
N2A N 0.6938(3) 0.40906(19) 0.5166(3) 0.0539(16) Uani 1 1 d . . .
H2AB H 0.6765 0.3837 0.5139 0.065 Uiso 1 1 calc R . .
N3A N 0.4856(3) 0.22331(18) 0.3915(3) 0.0510(16) Uani 1 1 d . . .
H3AA H 0.5255 0.2298 0.4059 0.061 Uiso 1 1 calc R . .
C1A C 0.5929(3) 0.2219(2) 0.5802(3) 0.0459(19) Uani 1 1 d . . .
C2A C 0.6073(4) 0.1993(2) 0.6277(3) 0.054(2) Uani 1 1 d . . .
H2AA H 0.5889 0.1721 0.6311 0.065 Uiso 1 1 calc R . .
C3A C 0.6489(4) 0.2165(3) 0.6705(4) 0.062(2) Uani 1 1 d . . .
H3AB H 0.6580 0.2015 0.7041 0.075 Uiso 1 1 calc R . .
C4A C 0.6773(4) 0.2551(3) 0.6652(3) 0.058(2) Uani 1 1 d . . .
H4AA H 0.7068 0.2665 0.6945 0.069 Uiso 1 1 calc R . .
C5A C 0.6625(4) 0.2768(2) 0.6168(3) 0.0476(19) Uani 1 1 d . . .
C6A C 0.6917(4) 0.3171(3) 0.6080(3) 0.0494(19) Uani 1 1 d . . .
C7A C 0.7206(4) 0.3489(3) 0.6033(3) 0.0482(19) Uani 1 1 d . . .
C8A C 0.7597(4) 0.3853(2) 0.6005(3) 0.051(2) Uani 1 1 d . . .
C9A C 0.7455(4) 0.4154(2) 0.5586(3) 0.051(2) Uani 1 1 d . . .
C10A C 0.7866(5) 0.4509(3) 0.5614(4) 0.069(2) Uani 1 1 d . . .
H10B H 0.7791 0.4718 0.5336 0.082 Uiso 1 1 calc R . .
C11A C 0.8359(4) 0.4560(3) 0.6022(4) 0.069(2) Uani 1 1 d . . .
H11B H 0.8608 0.4812 0.6033 0.082 Uiso 1 1 calc R . .
C12A C 0.8525(4) 0.4257(2) 0.6437(3) 0.055(2) Uani 1 1 d . . .
C13A C 0.8120(4) 0.3911(2) 0.6409(3) 0.054(2) Uani 1 1 d . . .
H13B H 0.8206 0.3701 0.6685 0.065 Uiso 1 1 calc R . .
C14A C 0.9062(4) 0.4330(3) 0.6910(4) 0.069(3) Uani 1 1 d . . .
C15A C 0.9335(5) 0.3913(4) 0.7144(6) 0.117(5) Uani 1 1 d . . .
H15D H 0.9511 0.3754 0.6857 0.175 Uiso 1 1 calc R . .
H15E H 0.8988 0.3750 0.7277 0.175 Uiso 1 1 calc R . .
H15F H 0.9682 0.3967 0.7450 0.175 Uiso 1 1 calc R . .
C16A C 0.8772(6) 0.4592(5) 0.7340(4) 0.115(5) Uani 1 1 d . . .
H16D H 0.8405 0.4439 0.7457 0.173 Uiso 1 1 calc R . .
H16E H 0.8621 0.4863 0.7179 0.173 Uiso 1 1 calc R . .
H16F H 0.9105 0.4640 0.7657 0.173 Uiso 1 1 calc R . .
C17A C 0.9629(4) 0.4576(3) 0.6720(4) 0.073(2) Uani 1 1 d . . .
H17D H 0.9804 0.4416 0.6434 0.109 Uiso 1 1 calc R . .
H17E H 0.9971 0.4619 0.7033 0.109 Uiso 1 1 calc R . .
H17F H 0.9472 0.4851 0.6573 0.109 Uiso 1 1 calc R . .
C18A C 0.6677(4) 0.4378(3) 0.4798(4) 0.068(2) Uani 1 1 d . . .
C19A C 0.6224(4) 0.4206(3) 0.4314(4) 0.064(2) Uani 1 1 d . . .
H19C H 0.5917 0.4005 0.4449 0.077 Uiso 1 1 calc R . .
H19D H 0.6481 0.4049 0.4071 0.077 Uiso 1 1 calc R . .
C20A C 0.5841(5) 0.4551(3) 0.3986(4) 0.078(3) Uani 1 1 d . . .
H20C H 0.6139 0.4788 0.3936 0.094 Uiso 1 1 calc R . .
H20D H 0.5670 0.4441 0.3618 0.094 Uiso 1 1 calc R . .
C21A C 0.5292(5) 0.4714(3) 0.4249(5) 0.097(4) Uani 1 1 d . . .
H21C H 0.5113 0.4966 0.4044 0.117 Uiso 1 1 calc R . .
H21D H 0.5462 0.4805 0.4627 0.117 Uiso 1 1 calc R . .
C22A C 0.5522(4) 0.2060(2) 0.5341(4) 0.050(2) Uani 1 1 d . . .
C23A C 0.5188(4) 0.1883(2) 0.4979(4) 0.0471(19) Uani 1 1 d . . .
C24A C 0.4801(3) 0.1656(2) 0.4543(3) 0.0486(19) Uani 1 1 d . . .
C25A C 0.4625(3) 0.1822(2) 0.4029(3) 0.0488(19) Uani 1 1 d . . .
C26A C 0.4251(4) 0.1573(2) 0.3630(3) 0.053(2) Uani 1 1 d . . .
H26B H 0.4119 0.1682 0.3272 0.063 Uiso 1 1 calc R . .
C27A C 0.4081(4) 0.1178(2) 0.3757(4) 0.054(2) Uani 1 1 d . . .
H27B H 0.3832 0.1014 0.3481 0.065 Uiso 1 1 calc R . .
C28A C 0.4251(3) 0.1000(2) 0.4273(3) 0.0451(19) Uani 1 1 d . . .
C29A C 0.4610(4) 0.1237(2) 0.4661(3) 0.0487(19) Uani 1 1 d . . .
H29B H 0.4737 0.1123 0.5017 0.058 Uiso 1 1 calc R . .
C30A C 0.4061(4) 0.0531(2) 0.4388(3) 0.054(2) Uani 1 1 d . . .
C31A C 0.3343(4) 0.0466(3) 0.4190(5) 0.077(3) Uani 1 1 d . . .
H31D H 0.3225 0.0174 0.4259 0.116 Uiso 1 1 calc R . .
H31E H 0.3254 0.0525 0.3796 0.116 Uiso 1 1 calc R . .
H31F H 0.3087 0.0657 0.4388 0.116 Uiso 1 1 calc R . .
C32A C 0.4471(4) 0.0247(2) 0.4056(4) 0.064(2) Uani 1 1 d . . .
H32D H 0.4366 -0.0050 0.4114 0.095 Uiso 1 1 calc R . .
H32E H 0.4935 0.0295 0.4181 0.095 Uiso 1 1 calc R . .
H32F H 0.4373 0.0315 0.3665 0.095 Uiso 1 1 calc R . .
C33A C 0.4212(5) 0.0422(3) 0.4988(4) 0.068(2) Uani 1 1 d . . .
H33D H 0.4088 0.0128 0.5043 0.102 Uiso 1 1 calc R . .
H33E H 0.3967 0.0608 0.5201 0.102 Uiso 1 1 calc R . .
H33F H 0.4678 0.0457 0.5110 0.102 Uiso 1 1 calc R . .
C34A C 0.4522(4) 0.2523(3) 0.3613(4) 0.056(2) Uani 1 1 d . . .
C35A C 0.4887(4) 0.2928(3) 0.3505(4) 0.060(2) Uani 1 1 d . . .
H35C H 0.5304 0.2937 0.3755 0.072 Uiso 1 1 calc R . .
H35D H 0.4988 0.2924 0.3124 0.072 Uiso 1 1 calc R . .
C36A C 0.4500(4) 0.3323(3) 0.3588(4) 0.063(2) Uani 1 1 d . . .
H36C H 0.4052 0.3290 0.3394 0.075 Uiso 1 1 calc R . .
H36D H 0.4474 0.3358 0.3984 0.075 Uiso 1 1 calc R . .
C37A C 0.4799(4) 0.3713(2) 0.3379(4) 0.066(2) Uani 1 1 d . . .
H37C H 0.4818 0.3679 0.2981 0.079 Uiso 1 1 calc R . .
H37D H 0.5250 0.3741 0.3567 0.079 Uiso 1 1 calc R . .
S1B S 0.61891(12) 0.10568(8) 0.20099(10) 0.0752(7) Uani 1 1 d . . .
S2B S 0.66632(12) 0.05902(7) 0.24756(11) 0.0725(7) Uani 1 1 d . . .
Cl1B Cl 0.64118(9) 0.21936(6) 0.40097(9) 0.0604(6) Uani 1 1 d . . .
O1B O 0.6499(3) 0.23832(19) 0.1933(3) 0.0791(17) Uani 1 1 d . . .
O2B O 0.6382(4) 0.05719(19) 0.4465(3) 0.089(2) Uani 1 1 d . . .
N1B N 0.7401(3) 0.27570(19) 0.4606(3) 0.0506(16) Uani 1 1 d . . .
H1BA H 0.7103 0.2595 0.4421 0.061 Uiso 1 1 calc R . .
N2B N 0.6369(3) 0.2628(2) 0.2768(3) 0.0669(19) Uani 1 1 d . . .
H2BA H 0.6376 0.2560 0.3115 0.080 Uiso 1 1 calc R . .
N3B N 0.6555(3) 0.12449(19) 0.4760(3) 0.0519(16) Uani 1 1 d . . .
H3BA H 0.6538 0.1510 0.4651 0.062 Uiso 1 1 calc R . .
C1B C 0.7714(4) 0.2619(2) 0.5076(4) 0.053(2) Uani 1 1 d . . .
C2B C 0.8184(4) 0.2869(3) 0.5389(4) 0.070(2) Uani 1 1 d . . .
H2BB H 0.8403 0.2772 0.5731 0.084 Uiso 1 1 calc R . .
C3B C 0.8320(4) 0.3263(3) 0.5188(4) 0.065(2) Uani 1 1 d . . .
H3BB H 0.8642 0.3436 0.5389 0.078 Uiso 1 1 calc R . .
C4B C 0.7992(4) 0.3403(3) 0.4698(4) 0.066(2) Uani 1 1 d . . .
H4BA H 0.8084 0.3674 0.4564 0.080 Uiso 1 1 calc R . .
C5B C 0.7525(4) 0.3150(2) 0.4395(4) 0.056(2) Uani 1 1 d . . .
C6B C 0.7173(4) 0.3245(2) 0.3892(4) 0.055(2) Uani 1 1 d . . .
C7B C 0.6863(4) 0.3306(2) 0.3459(4) 0.053(2) Uani 1 1 d . . .
C8B C 0.6475(4) 0.3395(3) 0.2940(4) 0.064(2) Uani 1 1 d . . .
C9B C 0.6205(4) 0.3053(3) 0.2601(4) 0.063(2) Uani 1 1 d . . .
C10B C 0.5804(4) 0.3139(3) 0.2111(4) 0.068(2) Uani 1 1 d . . .
H10C H 0.5610 0.2916 0.1888 0.081 Uiso 1 1 calc R . .
C11B C 0.5689(4) 0.3560(3) 0.1952(4) 0.064(2) Uani 1 1 d . . .
H11C H 0.5407 0.3619 0.1623 0.077 Uiso 1 1 calc R . .
C12B C 0.5977(4) 0.3896(3) 0.2262(4) 0.063(2) Uani 1 1 d . . .
C13B C 0.6336(4) 0.3804(2) 0.2742(4) 0.057(2) Uani 1 1 d . . .
H13C H 0.6511 0.4032 0.2965 0.068 Uiso 1 1 calc R . .
C14B C 0.5849(4) 0.4355(3) 0.2039(4) 0.068(2) Uani 1 1 d . . .
C15B C 0.5179(5) 0.4473(3) 0.2056(6) 0.105(4) Uani 1 1 d . . .
H15G H 0.4891 0.4274 0.1834 0.158 Uiso 1 1 calc R . .
H15H H 0.5103 0.4758 0.1908 0.158 Uiso 1 1 calc R . .
H15I H 0.5090 0.4466 0.2436 0.158 Uiso 1 1 calc R . .
C16B C 0.6293(7) 0.4667(3) 0.2395(5) 0.107(4) Uani 1 1 d . . .
H16G H 0.6190 0.4662 0.2771 0.161 Uiso 1 1 calc R . .
H16H H 0.6224 0.4952 0.2244 0.161 Uiso 1 1 calc R . .
H16I H 0.6748 0.4586 0.2395 0.161 Uiso 1 1 calc R . .
C17B C 0.6021(6) 0.4376(3) 0.1452(5) 0.101(4) Uani 1 1 d . . .
H17G H 0.5739 0.4184 0.1214 0.151 Uiso 1 1 calc R . .
H17H H 0.6476 0.4293 0.1454 0.151 Uiso 1 1 calc R . .
H17I H 0.5959 0.4665 0.1312 0.151 Uiso 1 1 calc R . .
C18B C 0.6510(4) 0.2335(3) 0.2419(5) 0.061(2) Uani 1 1 d . . .
C19B C 0.6724(5) 0.1902(3) 0.2694(4) 0.069(2) Uani 1 1 d . . .
H19E H 0.6961 0.1955 0.3066 0.083 Uiso 1 1 calc R . .
H19F H 0.6331 0.1736 0.2735 0.083 Uiso 1 1 calc R . .
C20B C 0.7157(4) 0.1644(3) 0.2369(4) 0.071(3) Uani 1 1 d . . .
H20E H 0.7491 0.1834 0.2254 0.085 Uiso 1 1 calc R . .
H20F H 0.7387 0.1430 0.2618 0.085 Uiso 1 1 calc R . .
C21B C 0.6833(5) 0.1425(3) 0.1879(4) 0.083(3) Uani 1 1 d . . .
H21E H 0.7164 0.1268 0.1710 0.100 Uiso 1 1 calc R . .
H21F H 0.6642 0.1639 0.1611 0.100 Uiso 1 1 calc R . .
C22B C 0.7542(4) 0.2214(3) 0.5248(3) 0.055(2) Uani 1 1 d . . .
C23B C 0.7389(4) 0.1868(3) 0.5377(3) 0.057(2) Uani 1 1 d . . .
C24B C 0.7247(4) 0.1467(2) 0.5605(3) 0.053(2) Uani 1 1 d . . .
C25B C 0.6821(4) 0.1169(2) 0.5306(3) 0.053(2) Uani 1 1 d . . .
C26B C 0.6689(5) 0.0809(3) 0.5577(4) 0.072(3) Uani 1 1 d . . .
H26C H 0.6405 0.0605 0.5391 0.087 Uiso 1 1 calc R . .
C27B C 0.6954(5) 0.0738(3) 0.6110(4) 0.076(3) Uani 1 1 d . . .
H27C H 0.6838 0.0488 0.6283 0.091 Uiso 1 1 calc R . .
C28B C 0.7396(4) 0.1021(3) 0.6416(3) 0.057(2) Uani 1 1 d . . .
C29B C 0.7514(4) 0.1382(3) 0.6149(4) 0.057(2) Uani 1 1 d . . .
H29C H 0.7792 0.1587 0.6342 0.069 Uiso 1 1 calc R . .
C30B C 0.7741(5) 0.0925(3) 0.6985(4) 0.071(3) Uani 1 1 d . . .
C31B C 0.8480(5) 0.0909(5) 0.6971(5) 0.108(4) Uani 1 1 d . . .
H31G H 0.8579 0.0682 0.6726 0.162 Uiso 1 1 calc R . .
H31H H 0.8706 0.0857 0.7342 0.162 Uiso 1 1 calc R . .
H31I H 0.8626 0.1179 0.6837 0.162 Uiso 1 1 calc R . .
C32B C 0.7593(7) 0.1272(4) 0.7368(4) 0.105(4) Uani 1 1 d . . .
H32G H 0.7124 0.1279 0.7384 0.158 Uiso 1 1 calc R . .
H32H H 0.7731 0.1544 0.7233 0.158 Uiso 1 1 calc R . .
H32I H 0.7827 0.1219 0.7736 0.158 Uiso 1 1 calc R . .
C33B C 0.7550(7) 0.0519(4) 0.7209(5) 0.116(4) Uani 1 1 d . . .
H33G H 0.7081 0.0519 0.7224 0.174 Uiso 1 1 calc R . .
H33H H 0.7785 0.0479 0.7580 0.174 Uiso 1 1 calc R . .
H33I H 0.7657 0.0288 0.6972 0.174 Uiso 1 1 calc R . .
C34B C 0.6319(4) 0.0949(3) 0.4376(4) 0.058(2) Uani 1 1 d . . .
C35B C 0.5998(4) 0.1110(3) 0.3847(4) 0.063(2) Uani 1 1 d . . .
H35E H 0.6209 0.1380 0.3771 0.076 Uiso 1 1 calc R . .
H35F H 0.5540 0.1175 0.3885 0.076 Uiso 1 1 calc R . .
C36B C 0.5999(4) 0.0826(3) 0.3351(4) 0.058(2) Uani 1 1 d . . .
H36E H 0.5704 0.0946 0.3038 0.070 Uiso 1 1 calc R . .
H36F H 0.5826 0.0546 0.3435 0.070 Uiso 1 1 calc R . .
C37B C 0.6669(4) 0.0768(3) 0.3181(4) 0.066(2) Uani 1 1 d . . .
H37E H 0.6914 0.0561 0.3431 0.079 Uiso 1 1 calc R . .
H37F H 0.6904 0.1040 0.3229 0.079 Uiso 1 1 calc R . .
S1C S 0.89818(12) 0.09534(8) 0.43254(10) 0.0727(7) Uani 1 1 d . . .
S2C S 0.84895(11) 0.05602(7) 0.37604(10) 0.0687(7) Uani 1 1 d . . .
Cl1C Cl 0.88533(9) 0.22051(6) 0.24372(9) 0.0605(6) Uani 1 1 d . . .
O1C O 0.8790(3) 0.22827(18) 0.4526(3) 0.0721(16) Uani 1 1 d . . .
O2C O 0.8824(3) 0.06055(18) 0.1841(3) 0.0761(17) Uani 1 1 d . . .
N1C N 0.7914(3) 0.2802(2) 0.1879(3) 0.0611(18) Uani 1 1 d . . .
H1CA H 0.8200 0.2625 0.2051 0.073 Uiso 1 1 calc R . .
N2C N 0.8896(3) 0.2577(2) 0.3710(3) 0.0639(18) Uani 1 1 d . . .
H2CB H 0.8859 0.2530 0.3354 0.077 Uiso 1 1 calc R . .
N3C N 0.8686(3) 0.12926(19) 0.1571(3) 0.0512(16) Uani 1 1 d . . .
H3CA H 0.8720 0.1554 0.1692 0.061 Uiso 1 1 calc R . .
C1C C 0.7596(4) 0.2691(2) 0.1401(4) 0.058(2) Uani 1 1 d . . .
C2C C 0.7139(5) 0.2961(3) 0.1103(4) 0.075(3) Uani 1 1 d . . .
H2CA H 0.6899 0.2883 0.0761 0.089 Uiso 1 1 calc R . .
C3C C 0.7061(5) 0.3358(3) 0.1346(6) 0.079(3) Uani 1 1 d . . .
H3CB H 0.6767 0.3556 0.1158 0.095 Uiso 1 1 calc R . .
C4C C 0.7392(5) 0.3462(3) 0.1837(5) 0.076(3) Uani 1 1 d . . .
H4CA H 0.7330 0.3731 0.1990 0.092 Uiso 1 1 calc R . .
C5C C 0.7820(4) 0.3180(3) 0.2119(5) 0.066(2) Uani 1 1 d . . .
C6C C 0.8182(5) 0.3248(3) 0.2655(5) 0.066(3) Uani 1 1 d . . .
C7C C 0.8507(5) 0.3291(3) 0.3088(5) 0.064(3) Uani 1 1 d . . .
C8C C 0.8899(4) 0.3334(3) 0.3607(4) 0.066(3) Uani 1 1 d . . .
C9C C 0.9115(4) 0.2985(3) 0.3901(4) 0.067(2) Uani 1 1 d . . .
C10C C 0.9503(5) 0.3041(3) 0.4389(4) 0.075(3) Uani 1 1 d . . .
H10D H 0.9634 0.2799 0.4604 0.090 Uiso 1 1 calc R . .
C11C C 0.9712(5) 0.3422(4) 0.4584(5) 0.085(3) Uani 1 1 d . . .
H11D H 1.0011 0.3436 0.4913 0.102 Uiso 1 1 calc R . .
C12C C 0.9509(5) 0.3782(4) 0.4327(5) 0.087(3) Uani 1 1 d . . .
C13C C 0.9093(6) 0.3748(3) 0.3808(5) 0.087(4) Uani 1 1 d . . .
H13D H 0.8951 0.3993 0.3603 0.105 Uiso 1 1 calc R . .
C14C C 0.9663(6) 0.4237(4) 0.4540(6) 0.107(4) Uani 1 1 d . . .
C15C C 0.9878(12) 0.4501(5) 0.4159(8) 0.222(13) Uani 1 1 d . . .
H15J H 0.9538 0.4532 0.3843 0.333 Uiso 1 1 calc R . .
H15K H 1.0269 0.4381 0.4037 0.333 Uiso 1 1 calc R . .
H15L H 0.9982 0.4778 0.4326 0.333 Uiso 1 1 calc R . .
C16C C 0.9142(6) 0.4396(3) 0.4811(5) 0.108(4) Uani 1 1 d . . .
H16J H 0.8757 0.4444 0.4540 0.162 Uiso 1 1 calc R . .
H16K H 0.9276 0.4663 0.4995 0.162 Uiso 1 1 calc R . .
H16L H 0.9040 0.4190 0.5084 0.162 Uiso 1 1 calc R . .
C17C C 1.0257(8) 0.4204(5) 0.5022(10) 0.189(10) Uani 1 1 d . . .
H17J H 1.0369 0.4486 0.5168 0.284 Uiso 1 1 calc R . .
H17K H 1.0633 0.4081 0.4880 0.284 Uiso 1 1 calc R . .
H17L H 1.0135 0.4024 0.5315 0.284 Uiso 1 1 calc R . .
C18C C 0.8742(4) 0.2257(3) 0.4032(5) 0.063(2) Uani 1 1 d . . .
C19C C 0.8509(4) 0.1855(3) 0.3729(4) 0.063(2) Uani 1 1 d . . .
H19G H 0.8280 0.1931 0.3362 0.076 Uiso 1 1 calc R . .
H19H H 0.8893 0.1684 0.3674 0.076 Uiso 1 1 calc R . .
C20C C 0.8058(4) 0.1588(2) 0.4024(4) 0.060(2) Uani 1 1 d . . .
H20G H 0.7742 0.1779 0.4163 0.072 Uiso 1 1 calc R . .
H20H H 0.7810 0.1400 0.3750 0.072 Uiso 1 1 calc R . .
C21C C 0.8365(5) 0.1322(3) 0.4494(4) 0.073(3) Uani 1 1 d . . .
H21G H 0.8018 0.1160 0.4638 0.088 Uiso 1 1 calc R . .
H21H H 0.8566 0.1511 0.4791 0.088 Uiso 1 1 calc R . .
C22C C 0.7733(4) 0.2283(3) 0.1196(4) 0.063(2) Uani 1 1 d . . .
C23C C 0.7857(4) 0.1937(3) 0.1020(4) 0.062(2) Uani 1 1 d . . .
C24C C 0.7980(4) 0.1551(2) 0.0758(3) 0.052(2) Uani 1 1 d . . .
C25C C 0.8412(4) 0.1239(2) 0.1032(3) 0.052(2) Uani 1 1 d . . .
C26C C 0.8523(4) 0.0878(3) 0.0733(4) 0.068(2) Uani 1 1 d . . .
H26D H 0.8807 0.0664 0.0896 0.082 Uiso 1 1 calc R . .
C27C C 0.8219(5) 0.0833(3) 0.0197(4) 0.073(3) Uani 1 1 d . . .
H27D H 0.8315 0.0590 -0.0002 0.087 Uiso 1 1 calc R . .
C28C C 0.7785(4) 0.1123(3) -0.0062(4) 0.070(3) Uani 1 1 d . A .
C29C C 0.7688(4) 0.1495(3) 0.0221(4) 0.060(2) Uani 1 1 d . . .
H29D H 0.7420 0.1711 0.0043 0.072 Uiso 1 1 calc R . .
C30C C 0.7422(5) 0.1054(4) -0.0639(5) 0.095(3) Uani 1 1 d . . .
C31C C 0.7689(12) 0.0638(10) -0.0926(11) 0.080(8) Uani 0.50 1 d P A 1
H31J H 0.7618 0.0388 -0.0709 0.120 Uiso 0.50 1 calc PR A 1
H31K H 0.8155 0.0670 -0.0943 0.120 Uiso 0.50 1 calc PR A 1
H31L H 0.7455 0.0607 -0.1298 0.120 Uiso 0.50 1 calc PR A 1
C32C C 0.6724(11) 0.1001(11) -0.0621(8) 0.104(9) Uani 0.50 1 d P A 1
H32J H 0.6558 0.1247 -0.0444 0.155 Uiso 0.50 1 calc PR A 1
H32K H 0.6653 0.0746 -0.0412 0.155 Uiso 0.50 1 calc PR A 1
H32L H 0.6495 0.0974 -0.0996 0.155 Uiso 0.50 1 calc PR A 1
C33C C 0.7584(13) 0.1411(7) -0.1033(8) 0.074(6) Uani 0.50 1 d P A 1
H33J H 0.7448 0.1683 -0.0899 0.111 Uiso 0.50 1 calc PR A 1
H33K H 0.7352 0.1359 -0.1402 0.111 Uiso 0.50 1 calc PR A 1
H33L H 0.8053 0.1416 -0.1047 0.111 Uiso 0.50 1 calc PR A 1
C31' C 0.696(3) 0.1408(11) -0.0837(15) 0.22(3) Uani 0.50 1 d P A 2
H31M H 0.6914 0.1598 -0.0530 0.325 Uiso 0.50 1 calc PR A 2
H31N H 0.6532 0.1289 -0.0978 0.325 Uiso 0.50 1 calc PR A 2
H31O H 0.7128 0.1565 -0.1129 0.325 Uiso 0.50 1 calc PR A 2
C32' C 0.792(2) 0.1140(19) -0.1004(16) 0.21(2) Uani 0.50 1 d P A 2
H32M H 0.8008 0.1444 -0.1010 0.310 Uiso 0.50 1 calc PR A 2
H32N H 0.7760 0.1043 -0.1377 0.310 Uiso 0.50 1 calc PR A 2
H32O H 0.8323 0.0990 -0.0867 0.310 Uiso 0.50 1 calc PR A 2
C33' C 0.727(4) 0.0652(15) -0.075(3) 0.32(5) Uani 0.50 1 d P A 2
H33M H 0.6872 0.0580 -0.0597 0.477 Uiso 0.50 1 calc PR A 2
H33N H 0.7625 0.0469 -0.0592 0.477 Uiso 0.50 1 calc PR A 2
H33O H 0.7190 0.0612 -0.1151 0.477 Uiso 0.50 1 calc PR A 2
C34C C 0.8910(4) 0.0989(3) 0.1935(3) 0.054(2) Uani 1 1 d . . .
C35C C 0.9269(4) 0.1132(2) 0.2469(3) 0.053(2) Uani 1 1 d . . .
H35G H 0.9098 0.1412 0.2555 0.064 Uiso 1 1 calc R . .
H35H H 0.9731 0.1169 0.2424 0.064 Uiso 1 1 calc R . .
C36C C 0.9236(4) 0.0845(2) 0.2954(3) 0.0528(19) Uani 1 1 d . . .
H36G H 0.9532 0.0953 0.3274 0.063 Uiso 1 1 calc R . .
H36H H 0.9390 0.0560 0.2868 0.063 Uiso 1 1 calc R . .
C37C C 0.8557(4) 0.0811(3) 0.3104(3) 0.057(2) Uani 1 1 d . . .
H37G H 0.8287 0.0650 0.2811 0.068 Uiso 1 1 calc R . .
H37H H 0.8372 0.1098 0.3108 0.068 Uiso 1 1 calc R . .
S1D S 0.41890(10) 0.92313(6) 0.21839(10) 0.0656(6) Uani 1 1 d . . .
S2D S 0.45278(11) 0.93208(7) 0.29927(10) 0.0727(7) Uani 1 1 d . . .
Cl1D Cl 0.56723(11) 0.82478(7) 0.34681(10) 0.0705(6) Uani 1 1 d . . .
O1D O 0.3707(3) 0.75169(16) 0.2027(2) 0.0615(14) Uani 1 1 d . . .
O2D O 0.7024(4) 0.9647(3) 0.3198(3) 0.115(3) Uani 1 1 d . . .
N1D N 0.6038(3) 0.76939(18) 0.4394(3) 0.0472(15) Uani 1 1 d . . .
H1DA H 0.5939 0.7841 0.4090 0.057 Uiso 1 1 calc R . .
N2D N 0.4616(3) 0.72882(18) 0.2559(3) 0.0503(16) Uani 1 1 d . . .
H2DA H 0.5009 0.7362 0.2709 0.060 Uiso 1 1 calc R . .
N3D N 0.6732(3) 0.9177(2) 0.3803(3) 0.0546(17) Uani 1 1 d . . .
H3DA H 0.6451 0.8978 0.3853 0.066 Uiso 1 1 calc R . .
C1D C 0.6456(4) 0.7857(2) 0.4804(3) 0.0487(19) Uani 1 1 d . . .
C2D C 0.6594(4) 0.7651(3) 0.5289(4) 0.063(2) Uani 1 1 d . . .
H2DB H 0.6883 0.7770 0.5582 0.076 Uiso 1 1 calc R . .
C3D C 0.6304(4) 0.7262(3) 0.5352(4) 0.065(2) Uani 1 1 d . . .
H3DB H 0.6392 0.7114 0.5690 0.078 Uiso 1 1 calc R . .
C4D C 0.5891(4) 0.7092(3) 0.4922(4) 0.058(2) Uani 1 1 d . . .
H4DA H 0.5693 0.6826 0.4962 0.070 Uiso 1 1 calc R . .
C5D C 0.5764(4) 0.7309(2) 0.4433(3) 0.0492(19) Uani 1 1 d . . .
C6D C 0.5341(4) 0.7160(2) 0.3985(4) 0.053(2) Uani 1 1 d . . .
C7D C 0.5002(4) 0.6974(3) 0.3629(4) 0.053(2) Uani 1 1 d . . .
C8D C 0.4591(3) 0.6732(2) 0.3217(3) 0.0483(19) Uani 1 1 d . . .
C9D C 0.4399(3) 0.6886(2) 0.2698(3) 0.0465(19) Uani 1 1 d . . .
C10D C 0.4026(4) 0.6630(3) 0.2320(4) 0.062(2) Uani 1 1 d . . .
H10A H 0.3886 0.6733 0.1960 0.074 Uiso 1 1 calc R . .
C11D C 0.3857(4) 0.6233(2) 0.2454(4) 0.054(2) Uani 1 1 d . . .
H11A H 0.3605 0.6064 0.2185 0.065 Uiso 1 1 calc R . .
C12D C 0.4045(4) 0.6069(2) 0.2979(4) 0.052(2) Uani 1 1 d . . .
C13D C 0.4417(4) 0.6313(2) 0.3359(4) 0.051(2) Uani 1 1 d . . .
H13A H 0.4561 0.6206 0.3716 0.061 Uiso 1 1 calc R . .
C14D C 0.3868(4) 0.5610(2) 0.3100(4) 0.063(2) Uani 1 1 d . . .
C15D C 0.4003(4) 0.5525(3) 0.3723(4) 0.073(3) Uani 1 1 d . . .
H15A H 0.3900 0.5230 0.3796 0.110 Uiso 1 1 calc R . .
H15B H 0.3732 0.5711 0.3913 0.110 Uiso 1 1 calc R . .
H15C H 0.4463 0.5579 0.3856 0.110 Uiso 1 1 calc R . .
C16D C 0.4280(5) 0.5314(3) 0.2802(4) 0.078(3) Uani 1 1 d . . .
H16A H 0.4178 0.5021 0.2883 0.117 Uiso 1 1 calc R . .
H16B H 0.4742 0.5368 0.2926 0.117 Uiso 1 1 calc R . .
H16C H 0.4185 0.5363 0.2406 0.117 Uiso 1 1 calc R . .
C17D C 0.3147(5) 0.5526(3) 0.2910(5) 0.087(3) Uani 1 1 d . . .
H17A H 0.3045 0.5232 0.2990 0.130 Uiso 1 1 calc R . .
H17B H 0.3049 0.5576 0.2514 0.130 Uiso 1 1 calc R . .
H17C H 0.2884 0.5715 0.3104 0.130 Uiso 1 1 calc R . .
C18D C 0.4282(4) 0.7574(2) 0.2218(4) 0.055(2) Uani 1 1 d . . .
C19D C 0.4641(4) 0.7964(2) 0.2097(4) 0.056(2) Uani 1 1 d . . .
H19A H 0.4687 0.7969 0.1702 0.067 Uiso 1 1 calc R . .
H19B H 0.5082 0.7958 0.2309 0.067 Uiso 1 1 calc R . .
C20D C 0.4297(4) 0.8354(2) 0.2239(4) 0.055(2) Uani 1 1 d . . .
H20A H 0.4325 0.8377 0.2643 0.066 Uiso 1 1 calc R . .
H20B H 0.3831 0.8336 0.2083 0.066 Uiso 1 1 calc R . .
C21D C 0.4600(4) 0.8752(2) 0.2011(4) 0.058(2) Uani 1 1 d . . .
H21A H 0.4569 0.8729 0.1606 0.069 Uiso 1 1 calc R . .
H21B H 0.5066 0.8769 0.2164 0.069 Uiso 1 1 calc R . .
C22D C 0.6752(4) 0.8259(3) 0.4713(3) 0.055(2) Uani 1 1 d . . .
C23D C 0.7040(4) 0.8581(3) 0.4677(3) 0.0472(19) Uani 1 1 d . . .
C24D C 0.7391(4) 0.8970(2) 0.4662(3) 0.0502(19) Uani 1 1 d . . .
C25D C 0.7220(4) 0.9269(2) 0.4251(3) 0.052(2) Uani 1 1 d . . .
C26D C 0.7542(5) 0.9656(3) 0.4307(4) 0.067(2) Uani 1 1 d . . .
H26A H 0.7425 0.9873 0.4045 0.080 Uiso 1 1 calc R . .
C27D C 0.8024(4) 0.9725(3) 0.4736(4) 0.071(3) Uani 1 1 d . . .
H27A H 0.8225 0.9995 0.4766 0.085 Uiso 1 1 calc R . .
C28D C 0.8234(4) 0.9431(3) 0.5124(3) 0.058(2) Uani 1 1 d . . .
C29D C 0.7900(4) 0.9058(3) 0.5085(3) 0.055(2) Uani 1 1 d . . .
H29A H 0.8018 0.8849 0.5356 0.067 Uiso 1 1 calc R . .
C30D C 0.8772(4) 0.9542(3) 0.5593(4) 0.078(3) Uani 1 1 d . . .
C31D C 0.8576(6) 0.9882(5) 0.5933(6) 0.137(6) Uani 1 1 d . . .
H31A H 0.8441 1.0127 0.5702 0.205 Uiso 1 1 calc R . .
H31B H 0.8944 0.9961 0.6209 0.205 Uiso 1 1 calc R . .
H31C H 0.8213 0.9788 0.6117 0.205 Uiso 1 1 calc R . .
C32D C 0.9387(5) 0.9687(4) 0.5344(5) 0.108(4) Uani 1 1 d . . .
H32A H 0.9282 0.9940 0.5120 0.163 Uiso 1 1 calc R . .
H32B H 0.9525 0.9461 0.5113 0.163 Uiso 1 1 calc R . .
H32C H 0.9739 0.9750 0.5641 0.163 Uiso 1 1 calc R . .
C33D C 0.8985(7) 0.9166(4) 0.5933(6) 0.130(5) Uani 1 1 d . . .
H33A H 0.8616 0.9055 0.6098 0.196 Uiso 1 1 calc R . .
H33B H 0.9334 0.9247 0.6225 0.196 Uiso 1 1 calc R . .
H33C H 0.9144 0.8949 0.5702 0.196 Uiso 1 1 calc R . .
C34D C 0.6658(4) 0.9365(3) 0.3307(4) 0.064(2) Uani 1 1 d . . .
C35D C 0.6141(4) 0.9202(3) 0.2878(4) 0.060(2) Uani 1 1 d . . .
H35A H 0.5878 0.8990 0.3042 0.072 Uiso 1 1 calc R . .
H35B H 0.6344 0.9063 0.2585 0.072 Uiso 1 1 calc R . .
C36D C 0.5706(4) 0.9556(3) 0.2633(4) 0.064(2) Uani 1 1 d . . .
H36A H 0.5979 0.9801 0.2570 0.077 Uiso 1 1 calc R . .
H36B H 0.5480 0.9463 0.2272 0.077 Uiso 1 1 calc R . .
C37D C 0.5208(4) 0.9692(3) 0.2980(4) 0.072(3) Uani 1 1 d . . .
H37A H 0.5029 0.9968 0.2844 0.086 Uiso 1 1 calc R . .
H37B H 0.5425 0.9734 0.3361 0.086 Uiso 1 1 calc R . .
C1S C 0.7613(4) 0.3055(4) 0.8185(4) 0.080(3) Uani 1 1 d . . .
H1SA H 0.8001 0.2883 0.8318 0.096 Uiso 1 1 calc R . .
H1SB H 0.7241 0.2862 0.8085 0.096 Uiso 1 1 calc R . .
Cl1S Cl 0.74433(12) 0.34053(10) 0.87128(11) 0.0932(8) Uani 1 1 d . . .
Cl2S Cl 0.77534(13) 0.33455(11) 0.76081(11) 0.0968(9) Uani 1 1 d . . .
C2S C 0.4103(8) 0.2587(9) 1.2228(9) 0.38(3) Uani 1 1 d D . .
H2SA H 0.3905 0.2554 1.2568 0.461 Uiso 1 1 calc R . .
H2SB H 0.4327 0.2864 1.2256 0.461 Uiso 1 1 calc R . .
Cl4S Cl 0.4690(3) 0.22128(15) 1.2244(3) 0.197(2) Uani 1 1 d D . .
Cl3S Cl 0.3513(7) 0.2627(4) 1.1733(3) 0.363(8) Uani 1 1 d D . .
C3S C 0.6075(8) 0.2539(7) 0.9245(7) 0.270(18) Uani 0.50 1 d PD B 1
H3SA H 0.5764 0.2330 0.9059 0.324 Uiso 0.50 1 calc PR B 1
H3SB H 0.6434 0.2565 0.9022 0.324 Uiso 0.50 1 calc PR B 1
Cl5A Cl 0.5685(17) 0.3014(9) 0.9225(17) 0.44(2) Uani 0.50 1 d P B 1
Cl6A Cl 0.6340(5) 0.2366(4) 0.9763(5) 0.176(4) Uani 0.50 1 d P B 1
C3SA C 0.6075(8) 0.2539(7) 0.9245(7) 0.270(18) Uani 0.50 1 d PD C 2
H3SC H 0.5859 0.2298 0.9401 0.324 Uiso 0.50 1 calc PR C 2
H3SD H 0.6223 0.2436 0.8903 0.324 Uiso 0.50 1 calc PR C 2
Cl5S Cl 0.5484(3) 0.2906(2) 0.9054(2) 0.0777(15) Uani 0.50 1 d PD C 2
Cl6S Cl 0.6749(4) 0.2646(4) 0.9688(3) 0.164(4) Uani 0.50 1 d PD C 2
C4S C 0.7475(7) 1.0078(4) 0.1281(8) 0.159(7) Uani 1 1 d D . .
H4SA H 0.7602 1.0211 0.1644 0.191 Uiso 1 1 calc R . .
H4SB H 0.7847 1.0108 0.1072 0.191 Uiso 1 1 calc R . .
Cl7S Cl 0.6833(2) 1.03502(14) 0.0944(2) 0.1670(17) Uani 1 1 d D . .
Cl8S Cl 0.7349(2) 0.95405(13) 0.1383(2) 0.1461(14) Uani 1 1 d D . .
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'
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'
Cl Cl 0.3639 0.7018 '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
C21A S1A S2A 102.3(4) . .
C37A S2A S1A 105.0(3) . .
C5A N1A C1A 120.8(6) . .
C5A N1A H1AA 119.6 . .
C1A N1A H1AA 119.6 . .
C18A N2A C9A 126.5(6) . .
C18A N2A H2AB 116.7 . .
C9A N2A H2AB 116.7 . .
C34A N3A C25A 125.7(6) . .
C34A N3A H3AA 117.2 . .
C25A N3A H3AA 117.2 . .
C2A C1A N1A 119.4(7) . .
C2A C1A C22A 122.4(7) . .
N1A C1A C22A 118.1(7) . .
C1A C2A C3A 118.9(7) . .
C1A C2A H2AA 120.5 . .
C3A C2A H2AA 120.5 . .
C4A C3A C2A 120.8(8) . .
C4A C3A H3AB 119.6 . .
C2A C3A H3AB 119.6 . .
C3A C4A C5A 118.8(8) . .
C3A C4A H4AA 120.6 . .
C5A C4A H4AA 120.6 . .
N1A C5A C4A 121.2(7) . .
N1A C5A C6A 117.2(7) . .
C4A C5A C6A 121.7(7) . .
C7A C6A C5A 174.3(8) . .
C6A C7A C8A 175.2(8) . .
C13A C8A C9A 120.1(7) . .
C13A C8A C7A 118.1(7) . .
C9A C8A C7A 121.8(7) . .
N2A C9A C10A 123.4(7) . .
N2A C9A C8A 120.3(7) . .
C10A C9A C8A 116.3(7) . .
C11A C10A C9A 122.0(8) . .
C11A C10A H10B 119.0 . .
C9A C10A H10B 119.0 . .
C10A C11A C12A 122.8(8) . .
C10A C11A H11B 118.6 . .
C12A C11A H11B 118.6 . .
C13A C12A C11A 115.0(7) . .
C13A C12A C14A 122.7(7) . .
C11A C12A C14A 122.0(7) . .
C12A C13A C8A 123.7(8) . .
C12A C13A H13B 118.1 . .
C8A C13A H13B 118.1 . .
C12A C14A C15A 110.6(7) . .
C12A C14A C16A 107.2(8) . .
C15A C14A C16A 111.8(10) . .
C12A C14A C17A 110.9(8) . .
C15A C14A C17A 107.2(8) . .
C16A C14A C17A 109.1(8) . .
C14A C15A H15D 109.5 . .
C14A C15A H15E 109.5 . .
H15D C15A H15E 109.5 . .
C14A C15A H15F 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
C14A C16A H16D 109.5 . .
C14A C16A H16E 109.5 . .
H16D C16A H16E 109.5 . .
C14A C16A H16F 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
C14A C17A H17D 109.5 . .
C14A C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
C14A C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
O1A C18A N2A 123.3(8) . .
O1A C18A C19A 121.0(8) . .
N2A C18A C19A 115.6(7) . .
C18A C19A C20A 112.2(7) . .
C18A C19A H19C 109.2 . .
C20A C19A H19C 109.2 . .
C18A C19A H19D 109.2 . .
C20A C19A H19D 109.2 . .
H19C C19A H19D 107.9 . .
C21A C20A C19A 113.4(9) . .
C21A C20A H20C 108.9 . .
C19A C20A H20C 108.9 . .
C21A C20A H20D 108.9 . .
C19A C20A H20D 108.9 . .
H20C C20A H20D 107.7 . .
C20A C21A S1A 115.5(7) . .
C20A C21A H21C 108.4 . .
S1A C21A H21C 108.4 . .
C20A C21A H21D 108.4 . .
S1A C21A H21D 108.4 . .
H21C C21A H21D 107.5 . .
C23A C22A C1A 172.5(8) . .
C22A C23A C24A 177.9(8) . .
C25A C24A C29A 119.9(7) . .
C25A C24A C23A 123.0(7) . .
C29A C24A C23A 117.1(7) . .
C24A C25A C26A 118.6(7) . .
C24A C25A N3A 118.5(7) . .
C26A C25A N3A 122.8(7) . .
C27A C26A C25A 119.8(7) . .
C27A C26A H26B 120.1 . .
C25A C26A H26B 120.1 . .
C26A C27A C28A 123.2(7) . .
C26A C27A H27B 118.4 . .
C28A C27A H27B 118.4 . .
C29A C28A C27A 117.6(7) . .
C29A C28A C30A 121.6(7) . .
C27A C28A C30A 120.8(7) . .
C28A C29A C24A 120.9(7) . .
C28A C29A H29B 119.5 . .
C24A C29A H29B 119.5 . .
C33A C30A C31A 110.1(7) . .
C33A C30A C32A 109.1(7) . .
C31A C30A C32A 109.9(7) . .
C33A C30A C28A 111.9(6) . .
C31A C30A C28A 109.4(7) . .
C32A C30A C28A 106.5(6) . .
C30A C31A H31D 109.5 . .
C30A C31A H31E 109.5 . .
H31D C31A H31E 109.5 . .
C30A C31A H31F 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
C30A C32A H32D 109.5 . .
C30A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C30A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C30A C33A H33D 109.5 . .
C30A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C30A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
O2A C34A N3A 124.2(7) . .
O2A C34A C35A 119.2(7) . .
N3A C34A C35A 116.6(7) . .
C36A C35A C34A 112.6(7) . .
C36A C35A H35C 109.1 . .
C34A C35A H35C 109.1 . .
C36A C35A H35D 109.1 . .
C34A C35A H35D 109.1 . .
H35C C35A H35D 107.8 . .
C37A C36A C35A 112.3(7) . .
C37A C36A H36C 109.1 . .
C35A C36A H36C 109.1 . .
C37A C36A H36D 109.1 . .
C35A C36A H36D 109.1 . .
H36C C36A H36D 107.9 . .
C36A C37A S2A 113.2(6) . .
C36A C37A H37C 108.9 . .
S2A C37A H37C 108.9 . .
C36A C37A H37D 108.9 . .
S2A C37A H37D 108.9 . .
H37C C37A H37D 107.7 . .
C21B S1B S2B 104.7(4) . .
C37B S2B S1B 104.3(3) . .
C1B N1B C5B 122.1(7) . .
C1B N1B H1BA 118.9 . .
C5B N1B H1BA 118.9 . .
C18B N2B C9B 122.6(8) . .
C18B N2B H2BA 118.7 . .
C9B N2B H2BA 118.7 . .
C34B N3B C25B 126.7(6) . .
C34B N3B H3BA 116.7 . .
C25B N3B H3BA 116.7 . .
N1B C1B C2B 120.9(8) . .
N1B C1B C22B 116.8(7) . .
C2B C1B C22B 122.4(9) . .
C3B C2B C1B 118.3(9) . .
C3B C2B H2BB 120.8 . .
C1B C2B H2BB 120.8 . .
C4B C3B C2B 120.2(8) . .
C4B C3B H3BB 119.9 . .
C2B C3B H3BB 119.9 . .
C3B C4B C5B 120.5(8) . .
C3B C4B H4BA 119.8 . .
C5B C4B H4BA 119.8 . .
C6B C5B N1B 115.5(7) . .
C6B C5B C4B 126.6(8) . .
N1B C5B C4B 118.0(8) . .
C7B C6B C5B 176.7(9) . .
C6B C7B C8B 177.8(9) . .
C13B C8B C9B 117.0(9) . .
C13B C8B C7B 123.5(8) . .
C9B C8B C7B 119.6(7) . .
C10B C9B N2B 121.5(8) . .
C10B C9B C8B 119.5(8) . .
N2B C9B C8B 119.0(8) . .
C9B C10B C11B 119.1(9) . .
C9B C10B H10C 120.5 . .
C11B C10B H10C 120.5 . .
C12B C11B C10B 122.2(9) . .
C12B C11B H11C 118.9 . .
C10B C11B H11C 118.9 . .
C13B C12B C11B 117.2(8) . .
C13B C12B C14B 124.0(8) . .
C11B C12B C14B 118.8(9) . .
C12B C13B C8B 124.9(9) . .
C12B C13B H13C 117.6 . .
C8B C13B H13C 117.6 . .
C15B C14B C17B 111.5(9) . .
C15B C14B C16B 108.6(9) . .
C17B C14B C16B 107.8(9) . .
C15B C14B C12B 110.3(7) . .
C17B C14B C12B 108.6(7) . .
C16B C14B C12B 109.9(8) . .
C14B C15B H15G 109.5 . .
C14B C15B H15H 109.5 . .
H15G C15B H15H 109.5 . .
C14B C15B H15I 109.5 . .
H15G C15B H15I 109.5 . .
H15H C15B H15I 109.5 . .
C14B C16B H16G 109.5 . .
C14B C16B H16H 109.5 . .
H16G C16B H16H 109.5 . .
C14B C16B H16I 109.5 . .
H16G C16B H16I 109.5 . .
H16H C16B H16I 109.5 . .
C14B C17B H17G 109.5 . .
C14B C17B H17H 109.5 . .
H17G C17B H17H 109.5 . .
C14B C17B H17I 109.5 . .
H17G C17B H17I 109.5 . .
H17H C17B H17I 109.5 . .
O1B C18B N2B 125.3(8) . .
O1B C18B C19B 120.4(8) . .
N2B C18B C19B 114.3(8) . .
C20B C19B C18B 113.4(8) . .
C20B C19B H19E 108.9 . .
C18B C19B H19E 108.9 . .
C20B C19B H19F 108.9 . .
C18B C19B H19F 108.9 . .
H19E C19B H19F 107.7 . .
C21B C20B C19B 116.6(8) . .
C21B C20B H20E 108.1 . .
C19B C20B H20E 108.1 . .
C21B C20B H20F 108.1 . .
C19B C20B H20F 108.1 . .
H20E C20B H20F 107.3 . .
C20B C21B S1B 114.7(7) . .
C20B C21B H21E 108.6 . .
S1B C21B H21E 108.6 . .
C20B C21B H21F 108.6 . .
S1B C21B H21F 108.6 . .
H21E C21B H21F 107.6 . .
C23B C22B C1B 177.9(10) . .
C22B C23B C24B 172.3(9) . .
C29B C24B C25B 119.8(7) . .
C29B C24B C23B 117.9(8) . .
C25B C24B C23B 122.2(7) . .
C26B C25B N3B 122.1(8) . .
C26B C25B C24B 117.1(8) . .
N3B C25B C24B 120.8(7) . .
C25B C26B C27B 121.5(9) . .
C25B C26B H26C 119.2 . .
C27B C26B H26C 119.2 . .
C26B C27B C28B 123.2(8) . .
C26B C27B H27C 118.4 . .
C28B C27B H27C 118.4 . .
C29B C28B C27B 115.1(8) . .
C29B C28B C30B 121.3(8) . .
C27B C28B C30B 123.6(8) . .
C28B C29B C24B 123.3(8) . .
C28B C29B H29C 118.4 . .
C24B C29B H29C 118.4 . .
C33B C30B C28B 113.7(9) . .
C33B C30B C32B 108.2(9) . .
C28B C30B C32B 108.8(8) . .
C33B C30B C31B 107.5(9) . .
C28B C30B C31B 109.4(8) . .
C32B C30B C31B 109.2(10) . .
C30B C31B H31G 109.5 . .
C30B C31B H31H 109.5 . .
H31G C31B H31H 109.5 . .
C30B C31B H31I 109.5 . .
H31G C31B H31I 109.5 . .
H31H C31B H31I 109.5 . .
C30B C32B H32G 109.5 . .
C30B C32B H32H 109.5 . .
H32G C32B H32H 109.5 . .
C30B C32B H32I 109.5 . .
H32G C32B H32I 109.5 . .
H32H C32B H32I 109.5 . .
C30B C33B H33G 109.5 . .
C30B C33B H33H 109.5 . .
H33G C33B H33H 109.5 . .
C30B C33B H33I 109.5 . .
H33G C33B H33I 109.5 . .
H33H C33B H33I 109.5 . .
O2B C34B N3B 121.9(8) . .
O2B C34B C35B 121.7(8) . .
N3B C34B C35B 116.4(7) . .
C34B C35B C36B 116.9(7) . .
C34B C35B H35E 108.1 . .
C36B C35B H35E 108.1 . .
C34B C35B H35F 108.1 . .
C36B C35B H35F 108.1 . .
H35E C35B H35F 107.3 . .
C35B C36B C37B 113.5(7) . .
C35B C36B H36E 108.9 . .
C37B C36B H36E 108.9 . .
C35B C36B H36F 108.9 . .
C37B C36B H36F 108.9 . .
H36E C36B H36F 107.7 . .
C36B C37B S2B 114.6(6) . .
C36B C37B H37E 108.6 . .
S2B C37B H37E 108.6 . .
C36B C37B H37F 108.6 . .
S2B C37B H37F 108.6 . .
H37E C37B H37F 107.6 . .
C21C S1C S2C 104.3(4) . .
C37C S2C S1C 104.1(3) . .
C1C N1C C5C 122.5(8) . .
C1C N1C H1CA 118.7 . .
C5C N1C H1CA 118.7 . .
C18C N2C C9C 125.2(8) . .
C18C N2C H2CB 117.4 . .
C9C N2C H2CB 117.4 . .
C34C N3C C25C 127.2(7) . .
C34C N3C H3CA 116.4 . .
C25C N3C H3CA 116.4 . .
N1C C1C C2C 121.4(8) . .
N1C C1C C22C 117.2(8) . .
C2C C1C C22C 121.4(10) . .
C1C C2C C3C 115.6(10) . .
C1C C2C H2CA 122.2 . .
C3C C2C H2CA 122.2 . .
C4C C3C C2C 121.7(10) . .
C4C C3C H3CB 119.2 . .
C2C C3C H3CB 119.2 . .
C3C C4C C5C 120.3(10) . .
C3C C4C H4CA 119.8 . .
C5C C4C H4CA 119.8 . .
N1C C5C C4C 118.4(10) . .
N1C C5C C6C 116.1(8) . .
C4C C5C C6C 125.4(9) . .
C7C C6C C5C 176.2(10) . .
C6C C7C C8C 179.1(10) . .
C9C C8C C7C 120.3(8) . .
C9C C8C C13C 120.1(10) . .
C7C C8C C13C 119.6(10) . .
C10C C9C C8C 118.3(9) . .
C10C C9C N2C 122.0(10) . .
C8C C9C N2C 119.6(9) . .
C11C C10C C9C 123.4(11) . .
C11C C10C H10D 118.3 . .
C9C C10C H10D 118.3 . .
C10C C11C C12C 122.0(11) . .
C10C C11C H11D 119.0 . .
C12C C11C H11D 119.0 . .
C11C C12C C13C 117.6(9) . .
C11C C12C C14C 126.5(12) . .
C13C C12C C14C 115.9(13) . .
C8C C13C C12C 118.4(11) . .
C8C C13C H13D 120.8 . .
C12C C13C H13D 120.8 . .
C15C C14C C16C 116.1(14) . .
C15C C14C C12C 114.0(10) . .
C16C C14C C12C 110.4(8) . .
C15C C14C C17C 104.8(14) . .
C16C C14C C17C 103.4(12) . .
C12C C14C C17C 107.0(12) . .
C14C C15C H15J 109.5 . .
C14C C15C H15K 109.5 . .
H15J C15C H15K 109.5 . .
C14C C15C H15L 109.5 . .
H15J C15C H15L 109.5 . .
H15K C15C H15L 109.5 . .
C14C C16C H16J 109.5 . .
C14C C16C H16K 109.5 . .
H16J C16C H16K 109.5 . .
C14C C16C H16L 109.5 . .
H16J C16C H16L 109.5 . .
H16K C16C H16L 109.5 . .
C14C C17C H17J 109.5 . .
C14C C17C H17K 109.5 . .
H17J C17C H17K 109.5 . .
C14C C17C H17L 109.5 . .
H17J C17C H17L 109.5 . .
H17K C17C H17L 109.5 . .
O1C C18C N2C 123.2(8) . .
O1C C18C C19C 121.6(9) . .
N2C C18C C19C 115.3(9) . .
C20C C19C C18C 114.1(7) . .
C20C C19C H19G 108.7 . .
C18C C19C H19G 108.7 . .
C20C C19C H19H 108.7 . .
C18C C19C H19H 108.7 . .
H19G C19C H19H 107.6 . .
C21C C20C C19C 117.3(7) . .
C21C C20C H20G 108.0 . .
C19C C20C H20G 108.0 . .
C21C C20C H20H 108.0 . .
C19C C20C H20H 108.0 . .
H20G C20C H20H 107.2 . .
C20C C21C S1C 115.0(6) . .
C20C C21C H21G 108.5 . .
S1C C21C H21G 108.5 . .
C20C C21C H21H 108.5 . .
S1C C21C H21H 108.5 . .
H21G C21C H21H 107.5 . .
C23C C22C C1C 179.2(8) . .
C22C C23C C24C 173.9(10) . .
C29C C24C C23C 117.4(8) . .
C29C C24C C25C 121.2(7) . .
C23C C24C C25C 121.3(8) . .
N3C C25C C26C 122.2(7) . .
N3C C25C C24C 120.8(7) . .
C26C C25C C24C 117.0(8) . .
C27C C26C C25C 119.9(9) . .
C27C C26C H26D 120.1 . .
C25C C26C H26D 120.1 . .
C28C C27C C26C 123.6(9) . .
C28C C27C H27D 118.2 . .
C26C C27C H27D 118.2 . .
C27C C28C C29C 117.5(8) . .
C27C C28C C30C 122.8(10) . .
C29C C28C C30C 119.7(9) . .
C24C C29C C28C 120.6(8) . .
C24C C29C H29D 119.7 . .
C28C C29C H29D 119.7 . .
C33' C30C C32C 72(4) . .
C33' C30C C31' 121(3) . .
C32C C30C C31' 60(3) . .
C33' C30C C32' 103(5) . .
C32C C30C C32' 144(2) . .
C31' C30C C32' 98(3) . .
C33' C30C C28C 114(2) . .
C32C C30C C28C 110.5(11) . .
C31' C30C C28C 113.7(17) . .
C32' C30C C28C 104(2) . .
C33' C30C C33C 129(3) . .
C32C C30C C33C 113.7(17) . .
C31' C30C C33C 56(2) . .
C32' C30C C33C 42.5(19) . .
C28C C30C C33C 110.8(11) . .
C33' C30C C31C 39(4) . .
C32C C30C C31C 108.5(17) . .
C31' C30C C31C 134.4(19) . .
C32' C30C C31C 65(2) . .
C28C C30C C31C 111.4(14) . .
C33C C30C C31C 101.7(14) . .
C30C C31C H31J 109.5 . .
C30C C31C H31K 109.5 . .
H31J C31C H31K 109.5 . .
C30C C31C H31L 109.5 . .
H31J C31C H31L 109.5 . .
H31K C31C H31L 109.5 . .
C30C C32C H32J 109.5 . .
C30C C32C H32K 109.5 . .
H32J C32C H32K 109.5 . .
C30C C32C H32L 109.5 . .
H32J C32C H32L 109.5 . .
H32K C32C H32L 109.5 . .
C30C C33C H33J 109.5 . .
C30C C33C H33K 109.5 . .
H33J C33C H33K 109.5 . .
C30C C33C H33L 109.5 . .
H33J C33C H33L 109.5 . .
H33K C33C H33L 109.5 . .
C30C C31' H31M 109.5 . .
C30C C31' H31N 109.5 . .
H31M C31' H31N 109.5 . .
C30C C31' H31O 109.5 . .
H31M C31' H31O 109.5 . .
H31N C31' H31O 109.5 . .
C30C C32' H32M 109.5 . .
C30C C32' H32N 109.5 . .
H32M C32' H32N 109.5 . .
C30C C32' H32O 109.5 . .
H32M C32' H32O 109.5 . .
H32N C32' H32O 109.5 . .
C30C C33' H33M 109.5 . .
C30C C33' H33N 109.5 . .
H33M C33' H33N 109.5 . .
C30C C33' H33O 109.5 . .
H33M C33' H33O 109.5 . .
H33N C33' H33O 109.5 . .
O2C C34C N3C 123.1(8) . .
O2C C34C C35C 120.1(7) . .
N3C C34C C35C 116.8(7) . .
C34C C35C C36C 116.2(7) . .
C34C C35C H35G 108.2 . .
C36C C35C H35G 108.2 . .
C34C C35C H35H 108.2 . .
C36C C35C H35H 108.2 . .
H35G C35C H35H 107.4 . .
C35C C36C C37C 112.4(6) . .
C35C C36C H36G 109.1 . .
C37C C36C H36G 109.1 . .
C35C C36C H36H 109.1 . .
C37C C36C H36H 109.1 . .
H36G C36C H36H 107.8 . .
C36C C37C S2C 115.9(6) . .
C36C C37C H37G 108.3 . .
S2C C37C H37G 108.3 . .
C36C C37C H37H 108.3 . .
S2C C37C H37H 108.3 . .
H37G C37C H37H 107.4 . .
C21D S1D S2D 103.7(3) . .
C37D S2D S1D 103.5(4) . .
C1D N1D C5D 121.9(7) . .
C1D N1D H1DA 119.0 . .
C5D N1D H1DA 119.0 . .
C18D N2D C9D 126.9(6) . .
C18D N2D H2DA 116.5 . .
C9D N2D H2DA 116.5 . .
C34D N3D C25D 126.3(7) . .
C34D N3D H3DA 116.9 . .
C25D N3D H3DA 116.9 . .
N1D C1D C2D 120.7(7) . .
N1D C1D C22D 117.9(7) . .
C2D C1D C22D 121.3(7) . .
C1D C2D C3D 119.0(8) . .
C1D C2D H2DB 120.5 . .
C3D C2D H2DB 120.5 . .
C4D C3D C2D 119.6(8) . .
C4D C3D H3DB 120.2 . .
C2D C3D H3DB 120.2 . .
C3D C4D C5D 119.9(8) . .
C3D C4D H4DA 120.0 . .
C5D C4D H4DA 120.0 . .
N1D C5D C4D 118.7(7) . .
N1D C5D C6D 118.3(7) . .
C4D C5D C6D 122.9(7) . .
C7D C6D C5D 170.5(8) . .
C6D C7D C8D 177.0(8) . .
C9D C8D C13D 120.4(7) . .
C9D C8D C7D 121.7(7) . .
C13D C8D C7D 117.8(7) . .
C8D C9D C10D 118.5(7) . .
C8D C9D N2D 119.1(7) . .
C10D C9D N2D 122.4(7) . .
C11D C10D C9D 121.3(8) . .
C11D C10D H10A 119.4 . .
C9D C10D H10A 119.4 . .
C10D C11D C12D 121.4(8) . .
C10D C11D H11A 119.3 . .
C12D C11D H11A 119.3 . .
C13D C12D C11D 118.6(7) . .
C13D C12D C14D 122.1(8) . .
C11D C12D C14D 119.2(7) . .
C12D C13D C8D 119.8(8) . .
C12D C13D H13A 120.1 . .
C8D C13D H13A 120.1 . .
C16D C14D C17D 109.7(8) . .
C16D C14D C12D 108.9(7) . .
C17D C14D C12D 110.8(7) . .
C16D C14D C15D 109.6(8) . .
C17D C14D C15D 107.8(8) . .
C12D C14D C15D 110.0(7) . .
C14D C15D H15A 109.5 . .
C14D C15D H15B 109.5 . .
H15A C15D H15B 109.5 . .
C14D C15D H15C 109.5 . .
H15A C15D H15C 109.5 . .
H15B C15D H15C 109.5 . .
C14D C16D H16A 109.5 . .
C14D C16D H16B 109.5 . .
H16A C16D H16B 109.5 . .
C14D C16D H16C 109.5 . .
H16A C16D H16C 109.5 . .
H16B C16D H16C 109.5 . .
C14D C17D H17A 109.5 . .
C14D C17D H17B 109.5 . .
H17A C17D H17B 109.5 . .
C14D C17D H17C 109.5 . .
H17A C17D H17C 109.5 . .
H17B C17D H17C 109.5 . .
O1D C18D N2D 121.4(7) . .
O1D C18D C19D 121.9(7) . .
N2D C18D C19D 116.7(7) . .
C18D C19D C20D 111.7(6) . .
C18D C19D H19A 109.3 . .
C20D C19D H19A 109.3 . .
C18D C19D H19B 109.3 . .
C20D C19D H19B 109.3 . .
H19A C19D H19B 107.9 . .
C19D C20D C21D 111.0(6) . .
C19D C20D H20A 109.4 . .
C21D C20D H20A 109.4 . .
C19D C20D H20B 109.4 . .
C21D C20D H20B 109.4 . .
H20A C20D H20B 108.0 . .
C20D C21D S1D 111.5(6) . .
C20D C21D H21A 109.3 . .
S1D C21D H21A 109.3 . .
C20D C21D H21B 109.3 . .
S1D C21D H21B 109.3 . .
H21A C21D H21B 108.0 . .
C23D C22D C1D 174.0(9) . .
C22D C23D C24D 177.2(8) . .
C25D C24D C29D 119.4(7) . .
C25D C24D C23D 121.5(7) . .
C29D C24D C23D 119.0(7) . .
C24D C25D C26D 117.2(7) . .
C24D C25D N3D 120.4(7) . .
C26D C25D N3D 122.4(8) . .
C27D C26D C25D 120.4(8) . .
C27D C26D H26A 119.8 . .
C25D C26D H26A 119.8 . .
C26D C27D C28D 123.9(8) . .
C26D C27D H27A 118.0 . .
C28D C27D H27A 118.0 . .
C27D C28D C29D 115.7(8) . .
C27D C28D C30D 119.9(7) . .
C29D C28D C30D 124.2(8) . .
C28D C29D C24D 123.2(8) . .
C28D C29D H29A 118.4 . .
C24D C29D H29A 118.4 . .
C31D C30D C33D 110.8(11) . .
C31D C30D C28D 111.8(9) . .
C33D C30D C28D 111.6(8) . .
C31D C30D C32D 108.4(10) . .
C33D C30D C32D 105.2(10) . .
C28D C30D C32D 108.8(8) . .
C30D C31D H31A 109.5 . .
C30D C31D H31B 109.5 . .
H31A C31D H31B 109.5 . .
C30D C31D H31C 109.5 . .
H31A C31D H31C 109.5 . .
H31B C31D H31C 109.5 . .
C30D C32D H32A 109.5 . .
C30D C32D H32B 109.5 . .
H32A C32D H32B 109.5 . .
C30D C32D H32C 109.5 . .
H32A C32D H32C 109.5 . .
H32B C32D H32C 109.5 . .
C30D C33D H33A 109.5 . .
C30D C33D H33B 109.5 . .
H33A C33D H33B 109.5 . .
C30D C33D H33C 109.5 . .
H33A C33D H33C 109.5 . .
H33B C33D H33C 109.5 . .
O2D C34D N3D 121.7(8) . .
O2D C34D C35D 120.3(8) . .
N3D C34D C35D 117.9(7) . .
C34D C35D C36D 111.0(7) . .
C34D C35D H35A 109.4 . .
C36D C35D H35A 109.4 . .
C34D C35D H35B 109.4 . .
C36D C35D H35B 109.4 . .
H35A C35D H35B 108.0 . .
C37D C36D C35D 114.3(8) . .
C37D C36D H36A 108.7 . .
C35D C36D H36A 108.7 . .
C37D C36D H36B 108.7 . .
C35D C36D H36B 108.7 . .
H36A C36D H36B 107.6 . .
C36D C37D S2D 114.7(6) . .
C36D C37D H37A 108.6 . .
S2D C37D H37A 108.6 . .
C36D C37D H37B 108.6 . .
S2D C37D H37B 108.6 . .
H37A C37D H37B 107.6 . .
Cl2S C1S Cl1S 109.5(6) . .
Cl2S C1S H1SA 109.8 . .
Cl1S C1S H1SA 109.8 . .
Cl2S C1S H1SB 109.8 . .
Cl1S C1S H1SB 109.8 . .
H1SA C1S H1SB 108.2 . .
Cl3S C2S Cl4S 122.8(17) . .
Cl3S C2S H2SA 106.6 . .
Cl4S C2S H2SA 106.6 . .
Cl3S C2S H2SB 106.6 . .
Cl4S C2S H2SB 106.6 . .
H2SA C2S H2SB 106.6 . .
Cl6A C3S Cl5A 119.2(19) . .
Cl6A C3S H3SA 107.5 . .
Cl5A C3S H3SA 107.5 . .
Cl6A C3S H3SB 107.5 . .
Cl5A C3S H3SB 107.5 . .
H3SA C3S H3SB 107.0 . .
Cl7S C4S Cl8S 116.2(8) . .
Cl7S C4S H4SA 108.2 . .
Cl8S C4S H4SA 108.2 . .
Cl7S C4S H4SB 108.2 . .
Cl8S C4S H4SB 108.2 . .
H4SA C4S H4SB 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A C21A 1.830(12) .
S1A S2A 2.030(4) .
S2A C37A 1.807(9) .
O1A C18A 1.226(10) .
O2A C34A 1.241(9) .
N1A C5A 1.318(9) .
N1A C1A 1.394(9) .
N1A H1AA 0.8800 .
N2A C18A 1.343(11) .
N2A C9A 1.397(10) .
N2A H2AB 0.8800 .
N3A C34A 1.316(10) .
N3A C25A 1.431(10) .
N3A H3AA 0.8800 .
C1A C2A 1.367(11) .
C1A C22A 1.409(13) .
C2A C3A 1.378(12) .
C2A H2AA 0.9500 .
C3A C4A 1.373(12) .
C3A H3AB 0.9500 .
C4A C5A 1.372(11) .
C4A H4AA 0.9500 .
C5A C6A 1.447(13) .
C6A C7A 1.187(11) .
C7A C8A 1.418(13) .
C8A C13A 1.379(11) .
C8A C9A 1.405(11) .
C9A C10A 1.407(12) .
C10A C11A 1.341(13) .
C10A H10B 0.9500 .
C11A C12A 1.410(12) .
C11A H11B 0.9500 .
C12A C13A 1.377(11) .
C12A C14A 1.514(12) .
C13A H13B 0.9500 .
C14A C15A 1.521(15) .
C14A C16A 1.530(16) .
C14A C17A 1.538(12) .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A C19A 1.512(12) .
C19A C20A 1.518(12) .
C19A H19C 0.9900 .
C19A H19D 0.9900 .
C20A C21A 1.481(16) .
C20A H20C 0.9900 .
C20A H20D 0.9900 .
C21A H21C 0.9900 .
C21A H21D 0.9900 .
C22A C23A 1.189(11) .
C23A C24A 1.441(13) .
C24A C25A 1.371(11) .
C24A C29A 1.430(11) .
C25A C26A 1.404(11) .
C26A C27A 1.351(11) .
C26A H26B 0.9500 .
C27A C28A 1.388(11) .
C27A H27B 0.9500 .
C28A C29A 1.354(10) .
C28A C30A 1.573(11) .
C29A H29B 0.9500 .
C30A C33A 1.505(12) .
C30A C31A 1.516(12) .
C30A C32A 1.551(12) .
C31A H31D 0.9800 .
C31A H31E 0.9800 .
C31A H31F 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34A C35A 1.536(11) .
C35A C36A 1.518(12) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C36A C37A 1.504(11) .
C36A H36C 0.9900 .
C36A H36D 0.9900 .
C37A H37C 0.9900 .
C37A H37D 0.9900 .
S1B C21B 1.838(9) .
S1B S2B 2.039(4) .
S2B C37B 1.824(9) .
O1B C18B 1.203(10) .
O2B C34B 1.219(10) .
N1B C1B 1.319(10) .
N1B C5B 1.389(10) .
N1B H1BA 0.8800 .
N2B C18B 1.326(12) .
N2B C9B 1.435(11) .
N2B H2BA 0.8800 .
N3B C34B 1.372(10) .
N3B C25B 1.401(10) .
N3B H3BA 0.8800 .
C1B C2B 1.403(12) .
C1B C22B 1.414(13) .
C2B C3B 1.387(13) .
C2B H2BB 0.9500 .
C3B C4B 1.373(13) .
C3B H3BB 0.9500 .
C4B C5B 1.390(12) .
C4B H4BA 0.9500 .
C5B C6B 1.379(14) .
C6B C7B 1.182(13) .
C7B C8B 1.437(14) .
C8B C13B 1.402(12) .
C8B C9B 1.434(13) .
C9B C10B 1.393(13) .
C10B C11B 1.402(12) .
C10B H10C 0.9500 .
C11B C12B 1.395(13) .
C11B H11C 0.9500 .
C12B C13B 1.339(12) .
C12B C14B 1.563(12) .
C13B H13C 0.9500 .
C14B C15B 1.447(13) .
C14B C17B 1.539(15) .
C14B C16B 1.539(15) .
C15B H15G 0.9800 .
C15B H15H 0.9800 .
C15B H15I 0.9800 .
C16B H16G 0.9800 .
C16B H16H 0.9800 .
C16B H16I 0.9800 .
C17B H17G 0.9800 .
C17B H17H 0.9800 .
C17B H17I 0.9800 .
C18B C19B 1.566(12) .
C19B C20B 1.523(13) .
C19B H19E 0.9900 .
C19B H19F 0.9900 .
C20B C21B 1.468(14) .
C20B H20E 0.9900 .
C20B H20F 0.9900 .
C21B H21E 0.9900 .
C21B H21F 0.9900 .
C22B C23B 1.199(12) .
C23B C24B 1.434(14) .
C24B C29B 1.402(12) .
C24B C25B 1.427(11) .
C25B C26B 1.368(12) .
C26B C27B 1.367(13) .
C26B H26C 0.9500 .
C27B C28B 1.419(13) .
C27B H27C 0.9500 .
C28B C29B 1.360(12) .
C28B C30B 1.511(12) .
C29B H29C 0.9500 .
C30B C33B 1.480(16) .
C30B C32B 1.509(15) .
C30B C31B 1.541(15) .
C31B H31G 0.9800 .
C31B H31H 0.9800 .
C31B H31I 0.9800 .
C32B H32G 0.9800 .
C32B H32H 0.9800 .
C32B H32I 0.9800 .
C33B H33G 0.9800 .
C33B H33H 0.9800 .
C33B H33I 0.9800 .
C34B C35B 1.470(12) .
C35B C36B 1.517(12) .
C35B H35E 0.9900 .
C35B H35F 0.9900 .
C36B C37B 1.519(12) .
C36B H36E 0.9900 .
C36B H36F 0.9900 .
C37B H37E 0.9900 .
C37B H37F 0.9900 .
S1C C21C 1.825(9) .
S1C S2C 2.033(4) .
S2C C37C 1.824(9) .
O1C C18C 1.209(11) .
O2C C34C 1.246(10) .
N1C C1C 1.314(11) .
N1C C5C 1.362(11) .
N1C H1CA 0.8800 .
N2C C18C 1.353(12) .
N2C C9C 1.431(11) .
N2C H2CB 0.8800 .
N3C C34C 1.351(10) .
N3C C25C 1.378(10) .
N3C H3CA 0.8800 .
C1C C2C 1.406(13) .
C1C C22C 1.432(14) .
C2C C3C 1.411(14) .
C2C H2CA 0.9500 .
C3C C4C 1.342(14) .
C3C H3CB 0.9500 .
C4C C5C 1.378(13) .
C4C H4CA 0.9500 .
C5C C6C 1.441(17) .
C6C C7C 1.185(15) .
C7C C8C 1.421(16) .
C8C C9C 1.363(13) .
C8C C13C 1.442(13) .
C9C C10C 1.360(14) .
C10C C11C 1.347(14) .
C10C H10D 0.9500 .
C11C C12C 1.345(16) .
C11C H11D 0.9500 .
C12C C13C 1.441(17) .
C12C C14C 1.554(14) .
C13C H13D 0.9500 .
C14C C15C 1.377(19) .
C14C C16C 1.440(16) .
C14C C17C 1.59(2) .
C15C H15J 0.9800 .
C15C H15K 0.9800 .
C15C H15L 0.9800 .
C16C H16J 0.9800 .
C16C H16K 0.9800 .
C16C H16L 0.9800 .
C17C H17J 0.9800 .
C17C H17K 0.9800 .
C17C H17L 0.9800 .
C18C C19C 1.521(12) .
C19C C20C 1.521(12) .
C19C H19G 0.9900 .
C19C H19H 0.9900 .
C20C C21C 1.498(12) .
C20C H20G 0.9900 .
C20C H20H 0.9900 .
C21C H21G 0.9900 .
C21C H21H 0.9900 .
C22C C23C 1.220(13) .
C23C C24C 1.423(14) .
C24C C29C 1.385(12) .
C24C C25C 1.440(11) .
C25C C26C 1.398(12) .
C26C C27C 1.385(13) .
C26C H26D 0.9500 .
C27C C28C 1.380(13) .
C27C H27D 0.9500 .
C28C C29C 1.399(13) .
C28C C30C 1.525(14) .
C29C H29D 0.9500 .
C30C C33' 1.33(5) .
C30C C32C 1.47(2) .
C30C C31' 1.51(4) .
C30C C32' 1.49(4) .
C30C C33C 1.56(2) .
C30C C31C 1.63(3) .
C31C H31J 0.9800 .
C31C H31K 0.9800 .
C31C H31L 0.9800 .
C32C H32J 0.9800 .
C32C H32K 0.9800 .
C32C H32L 0.9800 .
C33C H33J 0.9800 .
C33C H33K 0.9800 .
C33C H33L 0.9800 .
C31' H31M 0.9800 .
C31' H31N 0.9800 .
C31' H31O 0.9800 .
C32' H32M 0.9800 .
C32' H32N 0.9800 .
C32' H32O 0.9800 .
C33' H33M 0.9800 .
C33' H33N 0.9800 .
C33' H33O 0.9800 .
C34C C35C 1.486(11) .
C35C C36C 1.512(11) .
C35C H35G 0.9900 .
C35C H35H 0.9900 .
C36C C37C 1.511(11) .
C36C H36G 0.9900 .
C36C H36H 0.9900 .
C37C H37G 0.9900 .
C37C H37H 0.9900 .
S1D C21D 1.822(8) .
S1D S2D 2.035(3) .
S2D C37D 1.842(9) .
O1D C18D 1.234(9) .
O2D C34D 1.227(11) .
N1D C1D 1.339(10) .
N1D C5D 1.357(10) .
N1D H1DA 0.8800 .
N2D C18D 1.357(10) .
N2D C9D 1.411(10) .
N2D H2DA 0.8800 .
N3D C34D 1.347(11) .
N3D C25D 1.419(10) .
N3D H3DA 0.8800 .
C1D C2D 1.355(11) .
C1D C22D 1.446(13) .
C2D C3D 1.392(12) .
C2D H2DB 0.9500 .
C3D C4D 1.375(12) .
C3D H3DB 0.9500 .
C4D C5D 1.378(11) .
C4D H4DA 0.9500 .
C5D C6D 1.392(13) .
C6D C7D 1.198(12) .
C7D C8D 1.450(13) .
C8D C9D 1.375(11) .
C8D C13D 1.430(11) .
C9D C10D 1.386(11) .
C10D C11D 1.359(12) .
C10D H10A 0.9500 .
C11D C12D 1.397(12) .
C11D H11A 0.9500 .
C12D C13D 1.366(11) .
C12D C14D 1.542(11) .
C13D H13A 0.9500 .
C14D C16D 1.524(12) .
C14D C17D 1.529(13) .
C14D C15D 1.543(14) .
C15D H15A 0.9800 .
C15D H15B 0.9800 .
C15D H15C 0.9800 .
C16D H16A 0.9800 .
C16D H16B 0.9800 .
C16D H16C 0.9800 .
C17D H17A 0.9800 .
C17D H17B 0.9800 .
C17D H17C 0.9800 .
C18D C19D 1.495(11) .
C19D C20D 1.495(11) .
C19D H19A 0.9900 .
C19D H19B 0.9900 .
C20D C21D 1.551(11) .
C20D H20A 0.9900 .
C20D H20B 0.9900 .
C21D H21A 0.9900 .
C21D H21B 0.9900 .
C22D C23D 1.194(11) .
C23D C24D 1.436(12) .
C24D C25D 1.394(11) .
C24D C29D 1.403(11) .
C25D C26D 1.397(12) .
C26D C27D 1.367(13) .
C26D H26A 0.9500 .
C27D C28D 1.363(12) .
C27D H27A 0.9500 .
C28D C29D 1.367(11) .
C28D C30D 1.529(12) .
C29D H29A 0.9500 .
C30D C31D 1.459(16) .
C30D C33D 1.486(16) .
C30D C32D 1.562(14) .
C31D H31A 0.9800 .
C31D H31B 0.9800 .
C31D H31C 0.9800 .
C32D H32A 0.9800 .
C32D H32B 0.9800 .
C32D H32C 0.9800 .
C33D H33A 0.9800 .
C33D H33B 0.9800 .
C33D H33C 0.9800 .
C34D C35D 1.487(12) .
C35D C36D 1.511(12) .
C35D H35A 0.9900 .
C35D H35B 0.9900 .
C36D C37D 1.494(13) .
C36D H36A 0.9900 .
C36D H36B 0.9900 .
C37D H37A 0.9900 .
C37D H37B 0.9900 .
C1S Cl2S 1.751(10) .
C1S Cl1S 1.782(10) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S Cl3S 1.606(16) .
C2S Cl4S 1.700(18) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S Cl6A 1.425(18) .
C3S Cl5A 1.71(3) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S Cl7S 1.703(13) .
C4S Cl8S 1.749(12) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1AA Cl1A 0.88 2.04 2.903(6) 168.7 .
N2A H2AB Cl1A 0.88 2.71 3.551(6) 160.7 .
N3A H3AA Cl1B 0.88 2.44 3.211(6) 145.8 .
N1B H1BA Cl1B 0.88 2.07 2.953(7) 177.5 .
N2B H2BA Cl1B 0.88 2.48 3.341(8) 166.3 .
N3B H3BA Cl1B 0.88 2.67 3.520(6) 161.7 .
N1C H1CA Cl1C 0.88 2.04 2.918(7) 178.7 .
N2C H2CB Cl1C 0.88 2.48 3.335(7) 164.5 .
N3C H3CA Cl1C 0.88 2.75 3.581(7) 158.2 .
N1D H1DA Cl1D 0.88 2.02 2.892(7) 171.3 .
N2D H2DA Cl1C 0.88 2.49 3.190(6) 136.9 2_655
N3D H3DA Cl1D 0.88 2.91 3.702(7) 151.0 .
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
C21A S1A S2A C37A 94.6(4) . . . .
C5A N1A C1A C2A 1.0(10) . . . .
C5A N1A C1A C22A -176.4(6) . . . .
N1A C1A C2A C3A 1.0(11) . . . .
C22A C1A C2A C3A 178.2(7) . . . .
C1A C2A C3A C4A -2.2(12) . . . .
C2A C3A C4A C5A 1.5(12) . . . .
C1A N1A C5A C4A -1.7(10) . . . .
C1A N1A C5A C6A 177.5(6) . . . .
C3A C4A C5A N1A 0.5(11) . . . .
C3A C4A C5A C6A -178.7(7) . . . .
N1A C5A C6A C7A -142(8) . . . .
C4A C5A C6A C7A 37(8) . . . .
C5A C6A C7A C8A -2(16) . . . .
C6A C7A C8A C13A -23(10) . . . .
C6A C7A C8A C9A 158(9) . . . .
C18A N2A C9A C10A -13.6(12) . . . .
C18A N2A C9A C8A 167.5(8) . . . .
C13A C8A C9A N2A 178.0(7) . . . .
C7A C8A C9A N2A -3.3(11) . . . .
C13A C8A C9A C10A -1.0(11) . . . .
C7A C8A C9A C10A 177.7(7) . . . .
N2A C9A C10A C11A -179.9(8) . . . .
C8A C9A C10A C11A -0.9(12) . . . .
C9A C10A C11A C12A 3.2(14) . . . .
C10A C11A C12A C13A -3.3(13) . . . .
C10A C11A C12A C14A -176.8(9) . . . .
C11A C12A C13A C8A 1.4(12) . . . .
C14A C12A C13A C8A 174.8(8) . . . .
C9A C8A C13A C12A 0.7(12) . . . .
C7A C8A C13A C12A -178.1(7) . . . .
C13A C12A C14A C15A 31.6(12) . . . .
C11A C12A C14A C15A -155.4(9) . . . .
C13A C12A C14A C16A -90.6(10) . . . .
C11A C12A C14A C16A 82.4(11) . . . .
C13A C12A C14A C17A 150.4(8) . . . .
C11A C12A C14A C17A -36.7(12) . . . .
C9A N2A C18A O1A -9.8(14) . . . .
C9A N2A C18A C19A 167.1(8) . . . .
O1A C18A C19A C20A -15.2(13) . . . .
N2A C18A C19A C20A 167.8(8) . . . .
C18A C19A C20A C21A -77.3(10) . . . .
C19A C20A C21A S1A -67.2(10) . . . .
S2A S1A C21A C20A -57.6(9) . . . .
C2A C1A C22A C23A -14(6) . . . .
N1A C1A C22A C23A 163(6) . . . .
C1A C22A C23A C24A -44(26) . . . .
C22A C23A C24A C25A -121(22) . . . .
C22A C23A C24A C29A 58(23) . . . .
C29A C24A C25A C26A 0.7(10) . . . .
C23A C24A C25A C26A 179.5(7) . . . .
C29A C24A C25A N3A -176.5(6) . . . .
C23A C24A C25A N3A 2.3(10) . . . .
C34A N3A C25A C24A -141.7(8) . . . .
C34A N3A C25A C26A 41.2(11) . . . .
C24A C25A C26A C27A -0.8(11) . . . .
N3A C25A C26A C27A 176.3(7) . . . .
C25A C26A C27A C28A 0.7(12) . . . .
C26A C27A C28A C29A -0.5(11) . . . .
C26A C27A C28A C30A -177.6(7) . . . .
C27A C28A C29A C24A 0.4(10) . . . .
C30A C28A C29A C24A 177.5(6) . . . .
C25A C24A C29A C28A -0.5(10) . . . .
C23A C24A C29A C28A -179.4(6) . . . .
C29A C28A C30A C33A 10.8(10) . . . .
C27A C28A C30A C33A -172.3(7) . . . .
C29A C28A C30A C31A 133.0(8) . . . .
C27A C28A C30A C31A -50.0(9) . . . .
C29A C28A C30A C32A -108.3(8) . . . .
C27A C28A C30A C32A 68.6(9) . . . .
C25A N3A C34A O2A 4.8(13) . . . .
C25A N3A C34A C35A -174.9(7) . . . .
O2A C34A C35A C36A 46.1(11) . . . .
N3A C34A C35A C36A -134.3(8) . . . .
C34A C35A C36A C37A -169.0(8) . . . .
C35A C36A C37A S2A -178.9(6) . . . .
S1A S2A C37A C36A 79.0(7) . . . .
C21B S1B S2B C37B 89.9(4) . . . .
C5B N1B C1B C2B 1.2(11) . . . .
C5B N1B C1B C22B 179.7(6) . . . .
N1B C1B C2B C3B -1.4(12) . . . .
C22B C1B C2B C3B -179.9(7) . . . .
C1B C2B C3B C4B 1.2(12) . . . .
C2B C3B C4B C5B -0.8(12) . . . .
C1B N1B C5B C6B 178.0(7) . . . .
C1B N1B C5B C4B -0.7(10) . . . .
C3B C4B C5B C6B -178.0(8) . . . .
C3B C4B C5B N1B 0.5(11) . . . .
N1B C5B C6B C7B -11(15) . . . .
C4B C5B C6B C7B 168(14) . . . .
C5B C6B C7B C8B 135(22) . . . .
C6B C7B C8B C13B 33(24) . . . .
C6B C7B C8B C9B -146(24) . . . .
C18B N2B C9B C10B 41.0(11) . . . .
C18B N2B C9B C8B -137.4(8) . . . .
C13B C8B C9B C10B -2.6(11) . . . .
C7B C8B C9B C10B 176.9(7) . . . .
C13B C8B C9B N2B 175.8(7) . . . .
C7B C8B C9B N2B -4.6(11) . . . .
N2B C9B C10B C11B -176.3(7) . . . .
C8B C9B C10B C11B 2.1(12) . . . .
C9B C10B C11B C12B 1.5(12) . . . .
C10B C11B C12B C13B -4.4(12) . . . .
C10B C11B C12B C14B 177.0(8) . . . .
C11B C12B C13B C8B 3.9(12) . . . .
C14B C12B C13B C8B -177.7(7) . . . .
C9B C8B C13B C12B -0.4(12) . . . .
C7B C8B C13B C12B -180.0(8) . . . .
C13B C12B C14B C15B -109.3(11) . . . .
C11B C12B C14B C15B 69.1(11) . . . .
C13B C12B C14B C17B 128.2(9) . . . .
C11B C12B C14B C17B -53.4(11) . . . .
C13B C12B C14B C16B 10.5(12) . . . .
C11B C12B C14B C16B -171.1(8) . . . .
C9B N2B C18B O1B -2.4(14) . . . .
C9B N2B C18B C19B 175.8(7) . . . .
O1B C18B C19B C20B 24.0(12) . . . .
N2B C18B C19B C20B -154.4(8) . . . .
C18B C19B C20B C21B -76.8(10) . . . .
C19B C20B C21B S1B -57.7(10) . . . .
S2B S1B C21B C20B -66.2(7) . . . .
N1B C1B C22B C23B 24(24) . . . .
C2B C1B C22B C23B -157(23) . . . .
C1B C22B C23B C24B 173(100) . . . .
C22B C23B C24B C29B -6(6) . . . .
C22B C23B C24B C25B 170(6) . . . .
C34B N3B C25B C26B -22.0(12) . . . .
C34B N3B C25B C24B 157.9(7) . . . .
C29B C24B C25B C26B 0.7(11) . . . .
C23B C24B C25B C26B -175.8(8) . . . .
C29B C24B C25B N3B -179.2(7) . . . .
C23B C24B C25B N3B 4.3(11) . . . .
N3B C25B C26B C27B 179.6(8) . . . .
C24B C25B C26B C27B -0.3(13) . . . .
C25B C26B C27B C28B -1.7(15) . . . .
C26B C27B C28B C29B 3.1(13) . . . .
C26B C27B C28B C30B -173.9(9) . . . .
C27B C28B C29B C24B -2.7(11) . . . .
C30B C28B C29B C24B 174.4(7) . . . .
C25B C24B C29B C28B 0.9(11) . . . .
C23B C24B C29B C28B 177.5(7) . . . .
C29B C28B C30B C33B 179.9(9) . . . .
C27B C28B C30B C33B -3.2(12) . . . .
C29B C28B C30B C32B 59.3(11) . . . .
C27B C28B C30B C32B -123.9(10) . . . .
C29B C28B C30B C31B -59.9(11) . . . .
C27B C28B C30B C31B 116.9(10) . . . .
C25B N3B C34B O2B -8.0(12) . . . .
C25B N3B C34B C35B 173.4(7) . . . .
O2B C34B C35B C36B -24.7(12) . . . .
N3B C34B C35B C36B 153.9(7) . . . .
C34B C35B C36B C37B -68.7(10) . . . .
C35B C36B C37B S2B -159.8(6) . . . .
S1B S2B C37B C36B 61.2(7) . . . .
C21C S1C S2C C37C 90.4(4) . . . .
C5C N1C C1C C2C 0.6(11) . . . .
C5C N1C C1C C22C -179.2(7) . . . .
N1C C1C C2C C3C 1.5(11) . . . .
C22C C1C C2C C3C -178.7(7) . . . .
C1C C2C C3C C4C -1.7(12) . . . .
C2C C3C C4C C5C -0.2(13) . . . .
C1C N1C C5C C4C -2.6(11) . . . .
C1C N1C C5C C6C 177.2(7) . . . .
C3C C4C C5C N1C 2.3(12) . . . .
C3C C4C C5C C6C -177.5(8) . . . .
N1C C5C C6C C7C 31(15) . . . .
C4C C5C C6C C7C -149(14) . . . .
C5C C6C C7C C8C -50(65) . . . .
C6C C7C C8C C9C -4(57) . . . .
C6C C7C C8C C13C 173(100) . . . .
C7C C8C C9C C10C 178.3(8) . . . .
C13C C8C C9C C10C 1.4(12) . . . .
C7C C8C C9C N2C -5.9(12) . . . .
C13C C8C C9C N2C 177.3(7) . . . .
C18C N2C C9C C10C 35.4(12) . . . .
C18C N2C C9C C8C -140.3(9) . . . .
C8C C9C C10C C11C -3.5(13) . . . .
N2C C9C C10C C11C -179.3(8) . . . .
C9C C10C C11C C12C 5.2(15) . . . .
C10C C11C C12C C13C -4.5(14) . . . .
C10C C11C C12C C14C 173.8(9) . . . .
C9C C8C C13C C12C -1.0(12) . . . .
C7C C8C C13C C12C -177.9(8) . . . .
C11C C12C C13C C8C 2.5(13) . . . .
C14C C12C C13C C8C -176.0(8) . . . .
C11C C12C C14C C15C 131.3(17) . . . .
C13C C12C C14C C15C -50.4(18) . . . .
C11C C12C C14C C16C -95.9(15) . . . .
C13C C12C C14C C16C 82.4(14) . . . .
C11C C12C C14C C17C 15.9(15) . . . .
C13C C12C C14C C17C -165.8(10) . . . .
C9C N2C C18C O1C -1.9(13) . . . .
C9C N2C C18C C19C 178.9(7) . . . .
O1C C18C C19C C20C 27.8(11) . . . .
N2C C18C C19C C20C -153.0(7) . . . .
C18C C19C C20C C21C -78.4(9) . . . .
C19C C20C C21C S1C -56.5(10) . . . .
S2C S1C C21C C20C -62.7(7) . . . .
N1C C1C C22C C23C -72(87) . . . .
C2C C1C C22C C23C 109(87) . . . .
C1C C22C C23C C24C -82(89) . . . .
C22C C23C C24C C29C -19(8) . . . .
C22C C23C C24C C25C 159(8) . . . .
C34C N3C C25C C26C -22.3(11) . . . .
C34C N3C C25C C24C 156.0(7) . . . .
C29C C24C C25C N3C -178.3(7) . . . .
C23C C24C C25C N3C 4.3(11) . . . .
C29C C24C C25C C26C 0.1(11) . . . .
C23C C24C C25C C26C -177.4(7) . . . .
N3C C25C C26C C27C 178.0(7) . . . .
C24C C25C C26C C27C -0.4(11) . . . .
C25C C26C C27C C28C -2.2(13) . . . .
C26C C27C C28C C29C 4.9(13) . . . .
C26C C27C C28C C30C -176.0(9) . . . .
C23C C24C C29C C28C -179.7(7) . . . .
C25C C24C C29C C28C 2.7(11) . . . .
C27C C28C C29C C24C -5.1(12) . . . .
C30C C28C C29C C24C 175.8(8) . . . .
C27C C28C C30C C33' 34(5) . . . .
C29C C28C C30C C33' -146(5) . . . .
C27C C28C C30C C32C 112.8(18) . . . .
C29C C28C C30C C32C -68.1(19) . . . .
C27C C28C C30C C31' 179(3) . . . .
C29C C28C C30C C31' -2(3) . . . .
C27C C28C C30C C32' -76(3) . . . .
C29C C28C C30C C32' 103(3) . . . .
C27C C28C C30C C33C -120.3(14) . . . .
C29C C28C C30C C33C 58.8(15) . . . .
C27C C28C C30C C31C -7.9(14) . . . .
C29C C28C C30C C31C 171.2(10) . . . .
C25C N3C C34C O2C -8.7(12) . . . .
C25C N3C C34C C35C 171.6(7) . . . .
O2C C34C C35C C36C -28.1(10) . . . .
N3C C34C C35C C36C 151.6(7) . . . .
C34C C35C C36C C37C -65.4(9) . . . .
C35C C36C C37C S2C -168.2(6) . . . .
S1C S2C C37C C36C 64.1(6) . . . .
C21D S1D S2D C37D 95.3(4) . . . .
C5D N1D C1D C2D -3.6(11) . . . .
C5D N1D C1D C22D 176.5(6) . . . .
N1D C1D C2D C3D 1.3(12) . . . .
C22D C1D C2D C3D -178.8(8) . . . .
C1D C2D C3D C4D 0.6(13) . . . .
C2D C3D C4D C5D -0.3(12) . . . .
C1D N1D C5D C4D 3.9(10) . . . .
C1D N1D C5D C6D -179.2(6) . . . .
C3D C4D C5D N1D -1.9(11) . . . .
C3D C4D C5D C6D -178.7(7) . . . .
N1D C5D C6D C7D 155(5) . . . .
C4D C5D C6D C7D -29(5) . . . .
C5D C6D C7D C8D 25(19) . . . .
C6D C7D C8D C9D -179(100) . . . .
C6D C7D C8D C13D -2(15) . . . .
C13D C8D C9D C10D 1.1(10) . . . .
C7D C8D C9D C10D 177.6(7) . . . .
C13D C8D C9D N2D -175.6(6) . . . .
C7D C8D C9D N2D 0.9(10) . . . .
C18D N2D C9D C8D -145.6(7) . . . .
C18D N2D C9D C10D 37.8(11) . . . .
C8D C9D C10D C11D -0.7(11) . . . .
N2D C9D C10D C11D 175.9(7) . . . .
C9D C10D C11D C12D 0.7(12) . . . .
C10D C11D C12D C13D -1.2(11) . . . .
C10D C11D C12D C14D -177.0(7) . . . .
C11D C12D C13D C8D 1.6(10) . . . .
C14D C12D C13D C8D 177.3(7) . . . .
C9D C8D C13D C12D -1.7(10) . . . .
C7D C8D C13D C12D -178.3(6) . . . .
C13D C12D C14D C16D -104.7(9) . . . .
C11D C12D C14D C16D 70.9(10) . . . .
C13D C12D C14D C17D 134.5(8) . . . .
C11D C12D C14D C17D -49.9(10) . . . .
C13D C12D C14D C15D 15.4(10) . . . .
C11D C12D C14D C15D -169.0(7) . . . .
C9D N2D C18D O1D 6.6(12) . . . .
C9D N2D C18D C19D -174.6(7) . . . .
O1D C18D C19D C20D 55.0(11) . . . .
N2D C18D C19D C20D -123.9(8) . . . .
C18D C19D C20D C21D -169.2(7) . . . .
C19D C20D C21D S1D -179.6(6) . . . .
S2D S1D C21D C20D 75.6(6) . . . .
N1D C1D C22D C23D -160(8) . . . .
C2D C1D C22D C23D 20(8) . . . .
C1D C22D C23D C24D -41(21) . . . .
C22D C23D C24D C25D -144(16) . . . .
C22D C23D C24D C29D 33(16) . . . .
C29D C24D C25D C26D -4.5(11) . . . .
C23D C24D C25D C26D 172.9(7) . . . .
C29D C24D C25D N3D 176.3(7) . . . .
C23D C24D C25D N3D -6.3(11) . . . .
C34D N3D C25D C24D -157.6(8) . . . .
C34D N3D C25D C26D 23.2(12) . . . .
C24D C25D C26D C27D 3.0(12) . . . .
N3D C25D C26D C27D -177.8(8) . . . .
C25D C26D C27D C28D 1.5(14) . . . .
C26D C27D C28D C29D -4.3(14) . . . .
C26D C27D C28D C30D -179.2(9) . . . .
C27D C28D C29D C24D 2.7(12) . . . .
C30D C28D C29D C24D 177.3(8) . . . .
C25D C24D C29D C28D 1.7(12) . . . .
C23D C24D C29D C28D -175.8(7) . . . .
C27D C28D C30D C31D 62.0(13) . . . .
C29D C28D C30D C31D -112.4(12) . . . .
C27D C28D C30D C33D -173.4(11) . . . .
C29D C28D C30D C33D 12.2(14) . . . .
C27D C28D C30D C32D -57.7(12) . . . .
C29D C28D C30D C32D 127.9(10) . . . .
C25D N3D C34D O2D -0.3(14) . . . .
C25D N3D C34D C35D 175.9(7) . . . .
O2D C34D C35D C36D -55.8(12) . . . .
N3D C34D C35D C36D 127.9(8) . . . .
C34D C35D C36D C37D -78.9(9) . . . .
C35D C36D C37D S2D -73.6(9) . . . .
S1D S2D C37D C36D -53.6(7) . . . .
