#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:16:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179369 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/66/4326607.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_4326607
loop_
_publ_author_name
'Purnandhu Bose'
'I. Ravikumar'
'Pradyut Ghosh'
_publ_section_title
;
 Anion Binding in the C3v-Symmetric Cavity of a Protonated Tripodal Amine
 Receptor: Potentiometric and Single Crystal X-ray Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10693
_journal_page_last               10702
_journal_paper_doi               10.1021/ic2011502
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C41 H38 F15 N5 O9 S2'
_chemical_formula_weight         1093.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.038(5)
_cell_angle_beta                 88.786(6)
_cell_angle_gamma                84.381(6)
_cell_formula_units_Z            2
_cell_length_a                   8.132(3)
_cell_length_b                   15.167(6)
_cell_length_c                   19.121(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2338.0(15)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'MERCURY 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8367
_diffrn_reflns_theta_full        16.13
_diffrn_reflns_theta_max         16.13
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         2333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0393
_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)+(0.0618P)²+1.8739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                1744
_reflns_number_total             2333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011502_si_005.cif
_cod_data_source_block           rk_iacs_1_0m
_cod_original_cell_volume        2337.9(15)
_cod_database_code               4326607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4500(11) 0.2103(6) 0.5323(4) 0.054(2) Uani 1 1 d .
H1A H 0.5394 0.1651 0.5454 0.064 Uiso 1 1 calc R
H1B H 0.4532 0.2218 0.4816 0.064 Uiso 1 1 calc R
C2 C 0.2867(10) 0.1742(6) 0.5539(4) 0.053(2) Uani 1 1 d .
H2B H 0.2261 0.2140 0.5846 0.063 Uiso 1 1 calc R
H2A H 0.2208 0.1723 0.5125 0.063 Uiso 1 1 calc R
C3 C 0.1544(10) 0.0428(8) 0.6037(5) 0.060(3) Uani 1 1 d .
H3A H 0.1125 0.0286 0.5594 0.071 Uiso 1 1 calc R
H3B H 0.0732 0.0853 0.6234 0.071 Uiso 1 1 calc R
C4 C 0.1731(13) -0.0402(12) 0.6527(12) 0.047(3) Uani 1 1 d .
C5 C 0.1374(11) -0.0397(14) 0.7223(13) 0.064(4) Uani 1 1 d .
C6 C 0.1392(17) -0.1124(18) 0.7685(14) 0.109(7) Uani 1 1 d .
C7 C 0.184(2) -0.192(2) 0.7416(14) 0.126(9) Uani 1 1 d .
C8 C 0.2232(15) -0.1946(12) 0.6736(18) 0.100(7) Uani 1 1 d .
C9 C 0.2159(12) -0.123(2) 0.6286(7) 0.063(3) Uani 1 1 d .
C10 C 0.3626(11) 0.3643(7) 0.5330(4) 0.060(3) Uani 1 1 d .
H10B H 0.2531 0.3440 0.5336 0.072 Uiso 1 1 calc R
H10A H 0.3944 0.3774 0.4843 0.072 Uiso 1 1 calc R
C11 C 0.3547(10) 0.4481(6) 0.5693(5) 0.057(3) Uani 1 1 d .
H9A H 0.4642 0.4684 0.5684 0.069 Uiso 1 1 calc R
H11B H 0.2826 0.4933 0.5430 0.069 Uiso 1 1 calc R
C12 C 0.3080(11) 0.5234(6) 0.6813(8) 0.079(3) Uani 1 1 d .
H12A H 0.4188 0.5413 0.6740 0.094 Uiso 1 1 calc R
H12B H 0.2317 0.5709 0.6601 0.094 Uiso 1 1 calc R
C13 C 0.273(4) 0.5137(9) 0.7583(8) 0.075(4) Uani 1 1 d .
C14 C 0.397(2) 0.4890(8) 0.8061(18) 0.099(5) Uani 1 1 d .
C15 C 0.373(4) 0.4846(13) 0.8756(18) 0.153(10) Uani 1 1 d .
C16 C 0.222(6) 0.5078(16) 0.9015(17) 0.182(11) Uani 1 1 d .
C17 C 0.093(4) 0.5367(12) 0.8579(18) 0.149(11) Uani 1 1 d .
C18 C 0.119(3) 0.5360(7) 0.7869(17) 0.101(6) Uani 1 1 d .
C19 C 0.6525(13) 0.3098(6) 0.5514(4) 0.060(3) Uani 1 1 d .
H19B H 0.6641 0.3717 0.5579 0.072 Uiso 1 1 calc R
H19A H 0.6827 0.2998 0.5032 0.072 Uiso 1 1 calc R
C20 C 0.7681(10) 0.2515(5) 0.5998(6) 0.058(3) Uani 1 1 d .
H20B H 0.7475 0.1899 0.5975 0.070 Uiso 1 1 calc R
H20A H 0.8811 0.2576 0.5844 0.070 Uiso 1 1 calc R
C21 C 0.8309(10) 0.2061(6) 0.7264(7) 0.070(3) Uani 1 1 d .
H21A H 0.9491 0.2029 0.7174 0.084 Uiso 1 1 calc R
H21B H 0.7949 0.1487 0.7185 0.084 Uiso 1 1 calc R
C22 C 0.7993(15) 0.222(2) 0.8032(8) 0.064(3) Uani 1 1 d .
C23 C 0.7480(15) 0.1561(11) 0.8497(16) 0.089(6) Uani 1 1 d .
C24 C 0.724(2) 0.1660(17) 0.9182(15) 0.138(9) Uani 1 1 d .
C25 C 0.751(2) 0.244(2) 0.9427(11) 0.146(9) Uani 1 1 d .
C26 C 0.802(2) 0.3100(17) 0.8986(18) 0.142(9) Uani 1 1 d .
C27 C 0.8256(13) 0.3011(15) 0.8290(16) 0.089(5) Uani 1 1 d .
C28 C 0.2968(12) 0.1972(14) 0.8305(6) 0.063(4) Uani 1 1 d .
C29 C 0.3051(13) 0.1113(13) 0.8605(11) 0.101(4) Uani 1 1 d .
H29 H 0.3441 0.0640 0.8350 0.121 Uiso 1 1 calc R
C30 C 0.254(2) 0.0969(14) 0.9302(12) 0.136(6) Uani 1 1 d .
H30 H 0.2544 0.0383 0.9491 0.163 Uiso 1 1 calc R
C31 C 0.2041(19) 0.1596(18) 0.9713(9) 0.124(6) Uani 1 1 d .
C32 C 0.2003(18) 0.2429(13) 0.9405(14) 0.132(5) Uani 1 1 d .
H32 H 0.1667 0.2900 0.9673 0.158 Uiso 1 1 calc R
C33 C 0.2445(15) 0.2622(10) 0.8703(12) 0.103(4) Uani 1 1 d .
H33 H 0.2374 0.3209 0.8513 0.124 Uiso 1 1 calc R
C34 C 0.1469(17) 0.1353(10) 1.0452(7) 0.206(8) Uani 1 1 d .
H34A H 0.0531 0.1016 1.0442 0.309 Uiso 1 1 calc R
H34B H 0.1163 0.1885 1.0681 0.309 Uiso 1 1 calc R
H34C H 0.2346 0.1003 1.0705 0.309 Uiso 1 1 calc R
C35 C 0.6855(15) 0.8813(12) 0.6827(8) 0.058(3) Uani 1 1 d .
C36 C 0.7247(12) 0.7909(17) 0.6817(8) 0.091(3) Uani 1 1 d .
H36 H 0.7774 0.7676 0.6428 0.109 Uiso 1 1 calc R
C37 C 0.684(2) 0.7340(10) 0.7407(15) 0.120(5) Uani 1 1 d .
H37 H 0.7079 0.6729 0.7402 0.143 Uiso 1 1 calc R
C38 C 0.610(2) 0.7681(18) 0.7984(11) 0.127(5) Uani 1 1 d .
C39 C 0.5740(14) 0.8571(18) 0.7980(9) 0.111(4) Uani 1 1 d .
H39 H 0.5235 0.8808 0.8372 0.133 Uiso 1 1 calc R
C40 C 0.6107(16) 0.9127(8) 0.7408(12) 0.078(3) Uani 1 1 d .
H40 H 0.5837 0.9736 0.7418 0.094 Uiso 1 1 calc R
C41 C 0.5704(17) 0.7042(9) 0.8620(7) 0.200(7) Uani 1 1 d .
H41A H 0.4552 0.6951 0.8620 0.300 Uiso 1 1 calc R
H41B H 0.5955 0.7294 0.9045 0.300 Uiso 1 1 calc R
H41C H 0.6356 0.6483 0.8593 0.300 Uiso 1 1 calc R
N1 N 0.4784(10) 0.2924(5) 0.5642(3) 0.0464(19) Uani 1 1 d .
N2 N 0.3106(8) 0.0850(5) 0.5903(3) 0.058(2) Uani 1 1 d .
H2D H 0.3600 0.0883 0.6316 0.069 Uiso 1 1 calc R
H2C H 0.3789 0.0501 0.5644 0.069 Uiso 1 1 calc R
N3 N 0.2946(7) 0.4403(5) 0.6434(4) 0.058(2) Uani 1 1 d .
H3C H 0.3533 0.3940 0.6669 0.069 Uiso 1 1 calc R
H3D H 0.1882 0.4285 0.6441 0.069 Uiso 1 1 calc R
N4 N 0.7475(8) 0.2747(5) 0.6739(5) 0.060(2) Uani 1 1 d .
H4C H 0.6389 0.2819 0.6845 0.072 Uiso 1 1 calc R
H4D H 0.7889 0.3270 0.6777 0.072 Uiso 1 1 calc R
N5 N 0.8821(14) 0.4881(7) 0.6108(5) 0.073(3) Uani 1 1 d .
O1 O 0.9582(10) 0.5484(5) 0.5837(4) 0.106(3) Uani 1 1 d .
O2 O 0.9614(8) 0.4158(5) 0.6323(3) 0.077(2) Uani 1 1 d .
O3 O 0.7293(10) 0.4984(4) 0.6181(4) 0.095(3) Uani 1 1 d .
O4 O 0.4418(6) 0.3023(4) 0.7405(2) 0.0587(16) Uani 1 1 d .
O5 O 0.1885(7) 0.2511(3) 0.7065(3) 0.0661(17) Uani 1 1 d .
O6 O 0.4358(7) 0.1486(4) 0.7169(3) 0.0688(17) Uani 1 1 d .
O7 O 0.8722(7) 0.9129(4) 0.5734(3) 0.0759(18) Uani 1 1 d .
O8 O 0.7529(8) 1.0376(4) 0.6335(3) 0.087(2) Uani 1 1 d .
O9 O 0.5825(7) 0.9581(3) 0.5639(3) 0.0756(18) Uani 1 1 d .
S1 S 0.3428(4) 0.2260(2) 0.74178(14) 0.0569(8) Uani 1 1 d .
S2 S 0.7283(4) 0.95366(19) 0.60790(15) 0.0622(8) Uani 1 1 d .
F1 F 0.0899(7) 0.0389(5) 0.7474(3) 0.101(2) Uani 1 1 d .
F2 F 0.1087(10) -0.1123(6) 0.8335(4) 0.172(4) Uani 1 1 d .
F3 F 0.1980(10) -0.2693(5) 0.7785(5) 0.193(4) Uani 1 1 d .
F4 F 0.2681(8) -0.2725(5) 0.6413(4) 0.157(3) Uani 1 1 d .
F5 F 0.2458(6) -0.1240(4) 0.5577(4) 0.0990(19) Uani 1 1 d .
F6 F 0.5511(10) 0.4687(4) 0.7796(4) 0.125(2) Uani 1 1 d .
F7 F 0.4972(14) 0.4602(7) 0.9184(5) 0.222(5) Uani 1 1 d .
F8 F 0.1879(15) 0.5070(7) 0.9675(6) 0.254(7) Uani 1 1 d .
F9 F -0.0616(12) 0.5612(5) 0.8771(6) 0.209(5) Uani 1 1 d .
F10 F -0.0035(10) 0.5636(4) 0.7393(5) 0.135(3) Uani 1 1 d .
F11 F 0.7289(7) 0.0789(5) 0.8264(4) 0.119(2) Uani 1 1 d .
F12 F 0.6799(11) 0.1045(7) 0.9634(5) 0.200(5) Uani 1 1 d .
F13 F 0.7363(12) 0.2623(6) 1.0081(5) 0.218(5) Uani 1 1 d .
F14 F 0.8450(11) 0.3910(6) 0.9168(4) 0.187(4) Uani 1 1 d .
F15 F 0.8811(7) 0.3662(4) 0.7833(3) 0.109(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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
N1 C1 C2 114.0(7) . .
N1 C1 H1A 108.8 . .
C2 C1 H1A 108.8 . .
N1 C1 H1B 108.8 . .
C2 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
N2 C2 C1 112.0(7) . .
N2 C2 H2B 109.2 . .
C1 C2 H2B 109.2 . .
N2 C2 H2A 109.2 . .
C1 C2 H2A 109.2 . .
H2B C2 H2A 107.9 . .
N2 C3 C4 113.7(7) . .
N2 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
N2 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C5 C4 C9 116.0(12) . .
C5 C4 C3 122(2) . .
C9 C4 C3 122(2) . .
F1 C5 C6 117(2) . .
F1 C5 C4 118(2) . .
C6 C5 C4 125.4(16) . .
F2 C6 C5 126(2) . .
F2 C6 C7 118(3) . .
C5 C6 C7 116(2) . .
F3 C7 C8 115(3) . .
F3 C7 C6 125(3) . .
C8 C7 C6 120(2) . .
C9 C8 C7 123.0(18) . .
C9 C8 F4 113(3) . .
C7 C8 F4 124(3) . .
C8 C9 F5 124(3) . .
C8 C9 C4 119.4(13) . .
F5 C9 C4 116(3) . .
N1 C10 C11 114.1(7) . .
N1 C10 H10B 108.7 . .
C11 C10 H10B 108.7 . .
N1 C10 H10A 108.7 . .
C11 C10 H10A 108.7 . .
H10B C10 H10A 107.6 . .
N3 C11 C10 115.1(7) . .
N3 C11 H9A 108.5 . .
C10 C11 H9A 108.5 . .
N3 C11 H11B 108.5 . .
C10 C11 H11B 108.5 . .
H9A C11 H11B 107.5 . .
C13 C12 N3 115.2(8) . .
C13 C12 H12A 108.5 . .
N3 C12 H12A 108.5 . .
C13 C12 H12B 108.5 . .
N3 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
C18 C13 C14 115.3(15) . .
C18 C13 C12 123(3) . .
C14 C13 C12 122(3) . .
C15 C14 F6 120(3) . .
C15 C14 C13 124(2) . .
F6 C14 C13 117(3) . .
F7 C15 C14 121(3) . .
F7 C15 C16 120(3) . .
C14 C15 C16 119(3) . .
F8 C16 C15 123(4) . .
F8 C16 C17 115(4) . .
C15 C16 C17 121(4) . .
F9 C17 C16 127(4) . .
F9 C17 C18 115(3) . .
C16 C17 C18 118(3) . .
C17 C18 F10 122(3) . .
C17 C18 C13 122.5(19) . .
F10 C18 C13 115(3) . .
N1 C19 C20 112.1(7) . .
N1 C19 H19B 109.2 . .
C20 C19 H19B 109.2 . .
N1 C19 H19A 109.2 . .
C20 C19 H19A 109.2 . .
H19B C19 H19A 107.9 . .
N4 C20 C19 111.9(7) . .
N4 C20 H20B 109.2 . .
C19 C20 H20B 109.2 . .
N4 C20 H20A 109.2 . .
C19 C20 H20A 109.2 . .
H20B C20 H20A 107.9 . .
N4 C21 C22 115.8(10) . .
N4 C21 H21A 108.3 . .
C22 C21 H21A 108.3 . .
N4 C21 H21B 108.3 . .
C22 C21 H21B 108.3 . .
H21A C21 H21B 107.4 . .
C27 C22 C23 117.5(14) . .
C27 C22 C21 122(3) . .
C23 C22 C21 121(3) . .
F11 C23 C24 119(2) . .
F11 C23 C22 118(3) . .
C24 C23 C22 122.8(18) . .
F12 C24 C23 124(2) . .
F12 C24 C25 117(3) . .
C23 C24 C25 119(3) . .
F13 C25 C26 114(3) . .
F13 C25 C24 126(3) . .
C26 C25 C24 120(2) . .
C25 C26 C27 121.7(19) . .
C25 C26 F14 126(3) . .
C27 C26 F14 112(3) . .
C26 C27 F15 123(3) . .
C26 C27 C22 119.1(15) . .
F15 C27 C22 118(3) . .
C33 C28 C29 117.9(11) . .
C33 C28 S1 118.0(16) . .
C29 C28 S1 124.0(16) . .
C28 C29 C30 118.4(13) . .
C28 C29 H29 120.8 . .
C30 C29 H29 120.8 . .
C31 C30 C29 125.1(17) . .
C31 C30 H30 117.4 . .
C29 C30 H30 117.4 . .
C30 C31 C32 114.8(18) . .
C30 C31 C34 120(2) . .
C32 C31 C34 125(2) . .
C31 C32 C33 123.2(16) . .
C31 C32 H32 118.4 . .
C33 C32 H32 118.4 . .
C28 C33 C32 120.5(12) . .
C28 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C40 C35 C36 118.6(10) . .
C40 C35 S2 121.4(17) . .
C36 C35 S2 120.0(18) . .
C35 C36 C37 119.2(12) . .
C35 C36 H36 120.4 . .
C37 C36 H36 120.4 . .
C38 C37 C36 120.5(16) . .
C38 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C39 C38 C37 119.0(18) . .
C39 C38 C41 122(2) . .
C37 C38 C41 119(3) . .
C38 C39 C40 120.9(16) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C35 C40 C39 121.7(12) . .
C35 C40 H40 119.2 . .
C39 C40 H40 119.2 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C10 N1 C1 108.0(7) . .
C10 N1 C19 112.3(7) . .
C1 N1 C19 108.5(7) . .
C2 N2 C3 113.5(7) . .
C2 N2 H2D 108.9 . .
C3 N2 H2D 108.9 . .
C2 N2 H2C 108.9 . .
C3 N2 H2C 108.9 . .
H2D N2 H2C 107.7 . .
C11 N3 C12 113.6(8) . .
C11 N3 H3C 108.8 . .
C12 N3 H3C 108.8 . .
C11 N3 H3D 108.8 . .
C12 N3 H3D 108.8 . .
H3C N3 H3D 107.7 . .
C20 N4 C21 113.7(8) . .
C20 N4 H4C 108.8 . .
C21 N4 H4C 108.8 . .
C20 N4 H4D 108.8 . .
C21 N4 H4D 108.8 . .
H4C N4 H4D 107.7 . .
O1 N5 O3 120.8(11) . .
O1 N5 O2 118.9(11) . 1
O3 N5 O2 120.3(10) . 1
O1 N5 O2 118.9(11) . .
O3 N5 O2 120.3(10) . .
O2 N5 O2 0.0(8) 1 .
O2 O2 N5 0(10) 1 .
O4 O4 S1 0(10) 1 .
O6 O6 S1 0(10) 1 .
O5 S1 O6 114.0(4) . 1
O5 S1 O6 114.0(4) . .
O6 S1 O6 0.0(5) 1 .
O5 S1 O4 110.6(3) . 1
O6 S1 O4 112.1(3) 1 1
O6 S1 O4 112.1(3) . 1
O5 S1 O4 110.6(3) . .
O6 S1 O4 112.1(3) 1 .
O6 S1 O4 112.1(3) . .
O4 S1 O4 0.0(4) 1 .
O5 S1 C28 107.5(4) . .
O6 S1 C28 105.7(7) 1 .
O6 S1 C28 105.7(7) . .
O4 S1 C28 106.3(6) 1 .
O4 S1 C28 106.3(6) . .
O8 S2 O7 113.7(4) . .
O8 S2 O9 112.8(4) . .
O7 S2 O9 111.0(4) . .
O8 S2 C35 106.4(7) . .
O7 S2 C35 107.0(7) . .
O9 S2 C35 105.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.473(8) .
C1 C2 1.522(9) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.464(8) .
C2 H2B 0.9700 .
C2 H2A 0.9700 .
C3 N2 1.485(8) .
C3 C4 1.500(12) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.357(13) .
C4 C9 1.380(14) .
C5 F1 1.342(14) .
C5 C6 1.351(19) .
C6 F2 1.26(2) .
C6 C7 1.36(2) .
C7 F3 1.32(2) .
C7 C8 1.336(19) .
C8 C9 1.326(16) .
C8 F4 1.394(16) .
C9 F5 1.374(11) .
C10 N1 1.465(9) .
C10 C11 1.496(9) .
C10 H10B 0.9700 .
C10 H10A 0.9700 .
C11 N3 1.487(9) .
C11 H9A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.490(13) .
C12 N3 1.521(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.377(16) .
C13 C14 1.380(16) .
C14 C15 1.34(2) .
C14 F6 1.356(15) .
C15 F7 1.31(3) .
C15 C16 1.35(3) .
C16 F8 1.29(3) .
C16 C17 1.37(3) .
C17 F9 1.33(3) .
C17 C18 1.37(2) .
C18 F10 1.376(15) .
C19 N1 1.477(9) .
C19 C20 1.502(10) .
C19 H19B 0.9700 .
C19 H19A 0.9700 .
C20 N4 1.490(9) .
C20 H20B 0.9700 .
C20 H20A 0.9700 .
C21 N4 1.503(9) .
C21 C22 1.521(13) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.371(15) .
C22 C23 1.372(16) .
C23 F11 1.313(14) .
C23 C24 1.34(2) .
C24 F12 1.29(2) .
C24 C25 1.35(2) .
C25 F13 1.304(19) .
C25 C26 1.35(2) .
C26 C27 1.357(18) .
C26 F14 1.383(19) .
C27 F15 1.364(12) .
C28 C33 1.329(12) .
C28 C29 1.373(13) .
C28 S1 1.757(11) .
C29 C30 1.394(14) .
C29 H29 0.9300 .
C30 C31 1.313(17) .
C30 H30 0.9300 .
C31 C32 1.345(17) .
C31 C34 1.505(18) .
C32 C33 1.396(16) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C40 1.355(11) .
C35 C36 1.379(12) .
C35 S2 1.775(10) .
C36 C37 1.414(15) .
C36 H36 0.9300 .
C37 C38 1.361(16) .
C37 H37 0.9300 .
C38 C39 1.353(15) .
C38 C41 1.537(19) .
C39 C40 1.370(13) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
N2 H2D 0.9000 .
N2 H2C 0.9000 .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N4 H4C 0.9000 .
N4 H4D 0.9000 .
N5 O1 1.225(9) .
N5 O3 1.243(9) .
N5 O2 1.257(9) 1
N5 O2 1.257(9) .
O2 O2 0.0000 1
O4 O4 0.000(14) 1
O4 S1 1.471(5) .
O5 S1 1.440(5) .
O6 O6 0.0000 1
O6 S1 1.444(5) .
O7 S2 1.444(6) .
O8 S2 1.436(6) .
O9 S2 1.461(6) .
S1 O6 1.444(5) 1
S1 O4 1.471(5) 1
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
N2 H2C O9 0.90 2.06 2.852(8) 146.3 1_545
N2 H2C O9 0.90 2.48 3.161(8) 133.0 2_666
N2 H2D O6 0.90 2.07 2.920(8) 156.8 1
N3 H3C O4 0.90 1.99 2.862(8) 164.0 1
N3 H3D O2 0.90 1.89 2.785(9) 170.9 1_455
N4 H4C O4 0.90 1.92 2.781(8) 158.5 1
N4 H4D O2 0.90 2.16 2.935(9) 144.3 1
