#------------------------------------------------------------------------------
#$Date: 2017-12-18 10:38:32 +0200 (Mon, 18 Dec 2017) $
#$Revision: 204311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/10/7121007.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_7121007
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            'C37 H43 N3 O3 S2'
_chemical_formula_weight         641.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 107.434(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0664(12)
_cell_length_b                   27.410(2)
_cell_length_c                   9.4754(7)
_cell_measurement_reflns_used    4049
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.22
_cell_volume                     3485.5(5)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24228
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.355
_diffrn_reflns_theta_min         3.225
_diffrn_source                   'micro-focus tube Incoatec I\mSCu'
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0784P)²+0.3053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4494
_reflns_number_total             6295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Chem-Comm-2016-52-9506-1.cif
_cod_data_source_block           dwj164
_cod_database_code               7121007
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.20150(5) 0.87355(3) 1.01659(8) 0.0470(2) Uani 1 1 d . . . . .
S2 S 1.18286(5) 0.80213(3) 0.95757(8) 0.04452(19) Uani 1 1 d . . . . .
O1 O 1.02226(13) 1.00014(7) 0.6859(2) 0.0498(5) Uani 1 1 d . . . . .
O2 O 0.92671(16) 0.71010(8) 0.9873(2) 0.0568(6) Uani 1 1 d . . . . .
N1 N 0.62671(15) 0.84576(8) 0.3781(2) 0.0345(5) Uani 1 1 d . . . . .
N2 N 0.86318(15) 0.97323(9) 0.5780(2) 0.0368(5) Uani 1 1 d D . . . .
N3 N 0.83405(16) 0.73221(9) 0.7547(2) 0.0380(5) Uani 1 1 d D . . . .
C1 C 0.59215(17) 0.80176(10) 0.3235(3) 0.0334(5) Uani 1 1 d . . . . .
C2 C 0.51716(19) 0.79619(10) 0.1899(3) 0.0410(6) Uani 1 1 d . . . . .
H2B H 0.4953 0.7646 0.1531 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4752(2) 0.83721(11) 0.1122(3) 0.0446(7) Uani 1 1 d . . . . .
H3B H 0.4228 0.8342 0.0221 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5097(2) 0.88283(11) 0.1658(3) 0.0427(7) Uani 1 1 d . . . . .
H4A H 0.4820 0.9116 0.1134 0.051 Uiso 1 1 calc R U . . .
C5 C 0.58687(18) 0.88557(10) 0.2998(3) 0.0358(6) Uani 1 1 d . . . . .
C6 C 0.62798(18) 0.93181(10) 0.3599(3) 0.0384(6) Uani 1 1 d . . . . .
C7 C 0.66415(18) 0.97013(10) 0.4063(3) 0.0369(6) Uani 1 1 d . . . . .
C8 C 0.70930(18) 1.01578(10) 0.4642(3) 0.0348(6) Uani 1 1 d . . . . .
C9 C 0.80939(18) 1.01716(10) 0.5538(3) 0.0347(6) Uani 1 1 d . . . . .
C10 C 0.84862(19) 1.06175(11) 0.6136(3) 0.0400(6) Uani 1 1 d . . . . .
H10A H 0.9144 1.0632 0.6798 0.048 Uiso 1 1 calc R U . . .
C11 C 0.79281(19) 1.10412(10) 0.5779(3) 0.0395(6) Uani 1 1 d . . . . .
H11A H 0.8220 1.1342 0.6186 0.047 Uiso 1 1 calc R U . . .
C12 C 0.69476(18) 1.10403(10) 0.4839(3) 0.0352(6) Uani 1 1 d . . . . .
C13 C 0.65472(18) 1.05916(10) 0.4302(3) 0.0371(6) Uani 1 1 d . . . . .
H13A H 0.5878 1.0578 0.3680 0.045 Uiso 1 1 calc R U . . .
C14 C 0.63826(19) 1.15211(10) 0.4396(3) 0.0382(6) Uani 1 1 d . . . . .
C15 C 0.5283(2) 1.14396(12) 0.3553(5) 0.0691(11) Uani 1 1 d . . . . .
H15A H 0.4951 1.1756 0.3292 0.104 Uiso 1 1 calc R U . . .
H15B H 0.4964 1.1257 0.4178 0.104 Uiso 1 1 calc R U . . .
H15C H 0.5230 1.1253 0.2649 0.104 Uiso 1 1 calc R U . . .
C16 C 0.6432(3) 1.18270(14) 0.5760(4) 0.0695(11) Uani 1 1 d . . . . .
H16A H 0.6066 1.2133 0.5454 0.104 Uiso 1 1 calc R U . . .
H16B H 0.7129 1.1900 0.6293 0.104 Uiso 1 1 calc R U . . .
H16C H 0.6131 1.1645 0.6408 0.104 Uiso 1 1 calc R U . . .
C17 C 0.6846(3) 1.18014(13) 0.3386(4) 0.0645(10) Uani 1 1 d . . . . .
H17A H 0.6489 1.2110 0.3095 0.097 Uiso 1 1 calc R U . . .
H17B H 0.6800 1.1607 0.2501 0.097 Uiso 1 1 calc R U . . .
H17C H 0.7547 1.1869 0.3909 0.097 Uiso 1 1 calc R U . . .
C18 C 0.96427(18) 0.96697(10) 0.6341(3) 0.0363(6) Uani 1 1 d . . . . .
C19 C 0.99737(19) 0.91546(10) 0.6194(3) 0.0417(6) Uani 1 1 d . . . . .
H19A H 1.0016 0.9108 0.5179 0.050 Uiso 1 1 calc R U . . .
H19B H 0.9460 0.8928 0.6327 0.050 Uiso 1 1 calc R U . . .
C20 C 1.09729(18) 0.90189(11) 0.7290(3) 0.0397(6) Uani 1 1 d . . . . .
H20A H 1.1164 0.8688 0.7054 0.048 Uiso 1 1 calc R U . . .
H20B H 1.1487 0.9250 0.7183 0.048 Uiso 1 1 calc R U . . .
C21 C 1.09475(19) 0.90275(10) 0.8870(3) 0.0410(6) Uani 1 1 d . . . . .
H21A H 1.0333 0.8862 0.8921 0.049 Uiso 1 1 calc R U . . .
H21B H 1.0915 0.9371 0.9176 0.049 Uiso 1 1 calc R U . . .
C22 C 0.63823(18) 0.76010(10) 0.4098(3) 0.0372(6) Uani 1 1 d . . . . .
C23 C 0.67969(18) 0.72583(10) 0.4794(3) 0.0366(6) Uani 1 1 d . . . . .
C24 C 0.72962(18) 0.68307(10) 0.5533(3) 0.0360(6) Uani 1 1 d . . . . .
C25 C 0.80440(18) 0.68610(10) 0.6913(3) 0.0358(6) Uani 1 1 d . . . . .
C26 C 0.8512(2) 0.64288(11) 0.7527(3) 0.0429(7) Uani 1 1 d . . . . .
H26A H 0.9008 0.6438 0.8463 0.051 Uiso 1 1 calc R U . . .
C27 C 0.8270(2) 0.59885(11) 0.6800(3) 0.0438(7) Uani 1 1 d . . . . .
H27A H 0.8602 0.5701 0.7256 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7550(2) 0.59504(11) 0.5415(3) 0.0418(6) Uani 1 1 d . . . . .
C29 C 0.70701(19) 0.63799(11) 0.4821(3) 0.0402(6) Uani 1 1 d . . . . .
H29A H 0.6567 0.6367 0.3893 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7386(2) 0.54608(12) 0.4610(3) 0.0512(8) Uani 1 1 d . . . . .
C31 C 0.8371(3) 0.53159(14) 0.4325(4) 0.0677(10) Uani 1 1 d . . . . .
H31A H 0.8902 0.5297 0.5269 0.102 Uiso 1 1 calc R U . . .
H31B H 0.8545 0.5561 0.3691 0.102 Uiso 1 1 calc R U . . .
H31C H 0.8292 0.4997 0.3834 0.102 Uiso 1 1 calc R U . . .
C32 C 0.7112(3) 0.50689(12) 0.5570(4) 0.0617(9) Uani 1 1 d . . . . .
H32A H 0.6487 0.5158 0.5758 0.092 Uiso 1 1 calc R U . . .
H32B H 0.7644 0.5043 0.6512 0.092 Uiso 1 1 calc R U . . .
H32C H 0.7032 0.4755 0.5054 0.092 Uiso 1 1 calc R U . . .
C33 C 0.6570(3) 0.54872(14) 0.3123(4) 0.0865(14) Uani 1 1 d . . . . .
H33A H 0.5938 0.5579 0.3285 0.130 Uiso 1 1 calc R U . . .
H33B H 0.6499 0.5168 0.2637 0.130 Uiso 1 1 calc R U . . .
H33C H 0.6751 0.5732 0.2493 0.130 Uiso 1 1 calc R U . . .
C34 C 0.89925(19) 0.74136(11) 0.8912(3) 0.0408(6) Uani 1 1 d . . . . .
C35 C 0.93756(19) 0.79336(10) 0.9153(3) 0.0408(6) Uani 1 1 d . . . . .
H35A H 0.8810 0.8157 0.9082 0.049 Uiso 1 1 calc R U . . .
H35B H 0.9672 0.8023 0.8364 0.049 Uiso 1 1 calc R U . . .
C36 C 1.0157(2) 0.80002(12) 1.0659(3) 0.0442(7) Uani 1 1 d . . . . .
H36A H 1.0259 0.8354 1.0863 0.053 Uiso 1 1 calc R U . . .
H36B H 0.9896 0.7859 1.1431 0.053 Uiso 1 1 calc R U . . .
C37 C 1.1152(2) 0.77674(12) 1.0776(3) 0.0464(7) Uani 1 1 d . . . . .
H37A H 1.1042 0.7416 1.0551 0.056 Uiso 1 1 calc R U . . .
H37B H 1.1580 0.7796 1.1814 0.056 Uiso 1 1 calc R U . . .
O1S O 0.80155(16) 0.83952(11) 0.6225(3) 0.0629(7) Uani 1 1 d D . . . .
H2N H 0.828(2) 0.9460(9) 0.531(3) 0.060(10) Uiso 1 1 d D . . . .
H3N H 0.816(2) 0.7612(9) 0.696(3) 0.057(9) Uiso 1 1 d D . . . .
H1SA H 0.738(2) 0.8471(16) 0.551(4) 0.104(15) Uiso 1 1 d D . . . .
H1SB H 0.844(3) 0.8292(17) 0.564(4) 0.118(18) Uiso 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'
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
C21 S1 S2 103.07(10) . .
C37 S2 S1 104.14(11) . .
C5 N1 C1 118.2(2) . .
C18 N2 C9 128.0(2) . .
C18 N2 H2N 115(2) . .
C9 N2 H2N 115(2) . .
C34 N3 C25 126.7(2) . .
C34 N3 H3N 112.6(19) . .
C25 N3 H3N 120.1(19) . .
N1 C1 C2 122.4(2) . .
N1 C1 C22 116.3(2) . .
C2 C1 C22 121.2(2) . .
C3 C2 C1 118.9(3) . .
C3 C2 H2B 120.5 . .
C1 C2 H2B 120.5 . .
C2 C3 C4 119.7(2) . .
C2 C3 H3B 120.2 . .
C4 C3 H3B 120.2 . .
C3 C4 C5 118.2(3) . .
C3 C4 H4A 120.9 . .
C5 C4 H4A 120.9 . .
N1 C5 C4 122.5(3) . .
N1 C5 C6 116.5(2) . .
C4 C5 C6 121.0(2) . .
C7 C6 C5 177.6(3) . .
C6 C7 C8 178.9(3) . .
C13 C8 C9 119.7(2) . .
C13 C8 C7 120.2(2) . .
C9 C8 C7 120.1(2) . .
C10 C9 N2 124.0(2) . .
C10 C9 C8 118.2(2) . .
N2 C9 C8 117.9(2) . .
C11 C10 C9 120.7(2) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C10 C11 C12 122.1(3) . .
C10 C11 H11A 118.9 . .
C12 C11 H11A 118.9 . .
C13 C12 C11 116.8(2) . .
C13 C12 C14 122.9(2) . .
C11 C12 C14 120.3(2) . .
C12 C13 C8 122.4(2) . .
C12 C13 H13A 118.8 . .
C8 C13 H13A 118.8 . .
C17 C14 C16 109.7(3) . .
C17 C14 C15 107.6(3) . .
C16 C14 C15 107.8(3) . .
C17 C14 C12 108.8(2) . .
C16 C14 C12 110.7(2) . .
C15 C14 C12 112.2(2) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O1 C18 N2 123.5(3) . .
O1 C18 C19 123.2(2) . .
N2 C18 C19 113.2(2) . .
C18 C19 C20 114.4(2) . .
C18 C19 H19A 108.7 . .
C20 C19 H19A 108.7 . .
C18 C19 H19B 108.7 . .
C20 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
C21 C20 C19 112.4(2) . .
C21 C20 H20A 109.1 . .
C19 C20 H20A 109.1 . .
C21 C20 H20B 109.1 . .
C19 C20 H20B 109.1 . .
H20A C20 H20B 107.8 . .
C20 C21 S1 113.79(19) . .
C20 C21 H21A 108.8 . .
S1 C21 H21A 108.8 . .
C20 C21 H21B 108.8 . .
S1 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C23 C22 C1 177.4(3) . .
C22 C23 C24 176.0(3) . .
C29 C24 C25 119.8(3) . .
C29 C24 C23 118.6(2) . .
C25 C24 C23 121.5(3) . .
C26 C25 N3 122.8(2) . .
C26 C25 C24 117.6(3) . .
N3 C25 C24 119.4(2) . .
C27 C26 C25 121.3(2) . .
C27 C26 H26A 119.4 . .
C25 C26 H26A 119.4 . .
C26 C27 C28 122.3(3) . .
C26 C27 H27A 118.9 . .
C28 C27 H27A 118.9 . .
C29 C28 C27 116.3(3) . .
C29 C28 C30 124.1(3) . .
C27 C28 C30 119.5(3) . .
C28 C29 C24 122.7(2) . .
C28 C29 H29A 118.6 . .
C24 C29 H29A 118.6 . .
C28 C30 C32 110.4(3) . .
C28 C30 C33 112.2(3) . .
C32 C30 C33 109.2(3) . .
C28 C30 C31 107.7(3) . .
C32 C30 C31 108.8(3) . .
C33 C30 C31 108.4(3) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O2 C34 N3 123.2(3) . .
O2 C34 C35 121.7(3) . .
N3 C34 C35 115.0(3) . .
C34 C35 C36 112.1(2) . .
C34 C35 H35A 109.2 . .
C36 C35 H35A 109.2 . .
C34 C35 H35B 109.2 . .
C36 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C37 C36 C35 114.1(2) . .
C37 C36 H36A 108.7 . .
C35 C36 H36A 108.7 . .
C37 C36 H36B 108.7 . .
C35 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
C36 C37 S2 116.0(2) . .
C36 C37 H37A 108.3 . .
S2 C37 H37A 108.3 . .
C36 C37 H37B 108.3 . .
S2 C37 H37B 108.3 . .
H37A C37 H37B 107.4 . .
H1SA O1S H1SB 105(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C21 1.816(3) .
S1 S2 2.0312(11) .
S2 C37 1.825(3) .
O1 C18 1.222(3) .
O2 C34 1.225(3) .
N1 C5 1.344(3) .
N1 C1 1.345(3) .
N2 C18 1.371(3) .
N2 C9 1.404(3) .
N2 H2N 0.935(18) .
N3 C34 1.366(3) .
N3 C25 1.408(4) .
N3 H3N 0.961(18) .
C1 C2 1.392(4) .
C1 C22 1.441(4) .
C2 C3 1.377(4) .
C2 H2B 0.9500 .
C3 C4 1.382(4) .
C3 H3B 0.9500 .
C4 C5 1.403(4) .
C4 H4A 0.9500 .
C5 C6 1.438(4) .
C6 C7 1.192(4) .
C7 C8 1.436(4) .
C8 C13 1.400(4) .
C8 C9 1.410(3) .
C9 C10 1.390(4) .
C10 C11 1.386(4) .
C10 H10A 0.9500 .
C11 C12 1.400(3) .
C11 H11A 0.9500 .
C12 C13 1.384(4) .
C12 C14 1.531(4) .
C13 H13A 0.9500 .
C14 C17 1.518(4) .
C14 C16 1.524(4) .
C14 C15 1.529(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.506(4) .
C19 C20 1.523(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.508(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.194(4) .
C23 C24 1.437(4) .
C24 C29 1.398(4) .
C24 C25 1.413(4) .
C25 C26 1.395(4) .
C26 C27 1.381(4) .
C26 H26A 0.9500 .
C27 C28 1.401(4) .
C27 H27A 0.9500 .
C28 C29 1.390(4) .
C28 C30 1.526(4) .
C29 H29A 0.9500 .
C30 C32 1.529(5) .
C30 C33 1.529(4) .
C30 C31 1.541(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.517(4) .
C35 C36 1.529(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.513(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
O1S H1SA 0.967(19) .
O1S H1SB 0.974(19) .
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
N3 H3N O1S 0.961(18) 2.25(2) 3.176(4) 163(3) .
O1S H1SA N1 0.967(19) 1.90(2) 2.834(3) 162(4) .
O1S H1SB O2 0.974(19) 1.88(2) 2.819(3) 161(4) 4_575
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
C5 N1 C1 C2 0.0(4) . . . .
C5 N1 C1 C22 178.9(2) . . . .
N1 C1 C2 C3 -1.4(4) . . . .
C22 C1 C2 C3 179.6(3) . . . .
C1 C2 C3 C4 1.6(4) . . . .
C2 C3 C4 C5 -0.4(4) . . . .
C1 N1 C5 C4 1.3(4) . . . .
C1 N1 C5 C6 -178.2(2) . . . .
C3 C4 C5 N1 -1.1(4) . . . .
C3 C4 C5 C6 178.4(3) . . . .
C18 N2 C9 C10 -15.0(4) . . . .
C18 N2 C9 C8 165.5(3) . . . .
C13 C8 C9 C10 4.2(4) . . . .
C7 C8 C9 C10 -176.8(3) . . . .
C13 C8 C9 N2 -176.3(2) . . . .
C7 C8 C9 N2 2.7(4) . . . .
N2 C9 C10 C11 176.3(3) . . . .
C8 C9 C10 C11 -4.3(4) . . . .
C9 C10 C11 C12 1.5(4) . . . .
C10 C11 C12 C13 1.4(4) . . . .
C10 C11 C12 C14 -176.1(3) . . . .
C11 C12 C13 C8 -1.5(4) . . . .
C14 C12 C13 C8 175.9(3) . . . .
C9 C8 C13 C12 -1.3(4) . . . .
C7 C8 C13 C12 179.7(3) . . . .
C13 C12 C14 C17 -108.1(3) . . . .
C11 C12 C14 C17 69.3(3) . . . .
C13 C12 C14 C16 131.3(3) . . . .
C11 C12 C14 C16 -51.4(4) . . . .
C13 C12 C14 C15 10.9(4) . . . .
C11 C12 C14 C15 -171.8(3) . . . .
C9 N2 C18 O1 7.8(5) . . . .
C9 N2 C18 C19 -169.7(3) . . . .
O1 C18 C19 C20 25.6(4) . . . .
N2 C18 C19 C20 -156.9(2) . . . .
C18 C19 C20 C21 64.4(3) . . . .
C19 C20 C21 S1 166.5(2) . . . .
S2 S1 C21 C20 -67.6(2) . . . .
C34 N3 C25 C26 -10.6(4) . . . .
C34 N3 C25 C24 174.7(2) . . . .
C29 C24 C25 C26 -1.6(4) . . . .
C23 C24 C25 C26 -177.9(2) . . . .
C29 C24 C25 N3 173.3(2) . . . .
C23 C24 C25 N3 -2.9(4) . . . .
N3 C25 C26 C27 -173.4(3) . . . .
C24 C25 C26 C27 1.3(4) . . . .
C25 C26 C27 C28 0.3(5) . . . .
C26 C27 C28 C29 -1.7(4) . . . .
C26 C27 C28 C30 174.5(3) . . . .
C27 C28 C29 C24 1.4(4) . . . .
C30 C28 C29 C24 -174.6(3) . . . .
C25 C24 C29 C28 0.3(4) . . . .
C23 C24 C29 C28 176.6(3) . . . .
C29 C28 C30 C32 -126.6(3) . . . .
C27 C28 C30 C32 57.6(4) . . . .
C29 C28 C30 C33 -4.5(5) . . . .
C27 C28 C30 C33 179.6(3) . . . .
C29 C28 C30 C31 114.8(3) . . . .
C27 C28 C30 C31 -61.1(4) . . . .
C25 N3 C34 O2 -13.9(4) . . . .
C25 N3 C34 C35 165.0(2) . . . .
O2 C34 C35 C36 3.0(4) . . . .
N3 C34 C35 C36 -175.9(2) . . . .
C34 C35 C36 C37 72.1(3) . . . .
C35 C36 C37 S2 64.6(3) . . . .
S1 S2 C37 C36 58.7(2) . . . .
