#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:58:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180242 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/28/7112866.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_7112866
loop_
_publ_author_name
'Ravikumar, I.'
'Ghosh, Pradyut'
_publ_section_title
;
 Unusual recognition of (n-Bu4N)2SO4 by a cyanuric acid based host via
 contact ion-pair interactions.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6741
_journal_page_last               6743
_journal_paper_doi               10.1039/c0cc02509g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C65 H97 F15 N12 O11 S'
_chemical_formula_weight         1539.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.879(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.400(12)
_cell_length_b                   12.936(5)
_cell_length_c                   23.066(15)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.31
_cell_volume                     7733(7)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Shelxl-97
_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 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker Apex II'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.12(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         12215
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0545
_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)+(0.0990P)²+1.3050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                9834
_reflns_number_total             12215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02509g.txt
_cod_data_source_block           test
_cod_original_cell_volume        7733(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7112866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.80182(16) 0.3041(3) 0.6934(2) 0.0398(10) Uani 1 1 d .
C2 C 0.76466(15) 0.1539(3) 0.6121(2) 0.0392(10) Uani 1 1 d .
C3 C 0.83048(15) 0.1301(3) 0.7426(2) 0.0365(9) Uani 1 1 d .
C4 C 0.73338(15) 0.3286(3) 0.5636(2) 0.0415(10) Uani 1 1 d .
H4A H 0.7193 0.3812 0.5772 0.050 Uiso 1 1 calc R
H4B H 0.7047 0.2886 0.5243 0.050 Uiso 1 1 calc R
C5 C 0.76135(16) 0.3814(3) 0.5367(2) 0.0430(10) Uani 1 1 d .
H5A H 0.7365 0.4200 0.4929 0.052 Uiso 1 1 calc R
H5B H 0.7863 0.4301 0.5731 0.052 Uiso 1 1 calc R
C6 C 0.76269(15) 0.2526(3) 0.4602(2) 0.0400(10) Uani 1 1 d .
C7 C 0.77647(14) 0.1233(4) 0.3966(2) 0.0476(12) Uani 1 1 d .
C8 C 0.78696(16) 0.0164(4) 0.4050(3) 0.0541(13) Uani 1 1 d .
C9 C 0.77163(19) -0.0463(5) 0.3470(3) 0.0682(17) Uani 1 1 d .
C10 C 0.7445(2) -0.0082(6) 0.2796(3) 0.0733(19) Uani 1 1 d .
C11 C 0.73262(18) 0.0952(7) 0.2679(3) 0.074(2) Uani 1 1 d .
C12 C 0.74957(17) 0.1607(5) 0.3265(3) 0.0606(15) Uani 1 1 d .
C13 C 0.79993(16) -0.0194(3) 0.6609(2) 0.0390(9) Uani 1 1 d .
H13A H 0.7652 -0.0453 0.6260 0.047 Uiso 1 1 calc R
H13B H 0.8152 -0.0565 0.7060 0.047 Uiso 1 1 calc R
C14 C 0.83144(16) -0.0388(3) 0.6331(2) 0.0403(10) Uani 1 1 d .
H14A H 0.8383 -0.1123 0.6356 0.048 Uiso 1 1 calc R
H14B H 0.8113 -0.0184 0.5826 0.048 Uiso 1 1 calc R
C15 C 0.92171(15) -0.0189(3) 0.7389(2) 0.0374(9) Uani 1 1 d .
C16 C 1.01314(15) 0.0175(3) 0.8294(2) 0.0393(10) Uani 1 1 d .
C17 C 1.05386(17) 0.0090(3) 0.8242(3) 0.0497(12) Uani 1 1 d .
C18 C 1.10362(17) -0.0126(3) 0.8845(4) 0.0584(14) Uani 1 1 d .
C19 C 1.11316(18) -0.0258(4) 0.9504(3) 0.0637(16) Uani 1 1 d .
C20 C 1.0745(2) -0.0184(4) 0.9576(3) 0.0597(14) Uani 1 1 d .
C21 C 1.02474(17) 0.0032(3) 0.8972(3) 0.0453(11) Uani 1 1 d .
C22 C 0.87179(17) 0.2787(3) 0.8237(2) 0.0411(10) Uani 1 1 d .
H22A H 0.8695 0.2422 0.8584 0.049 Uiso 1 1 calc R
H22B H 0.8646 0.3512 0.8249 0.049 Uiso 1 1 calc R
C23 C 0.92633(17) 0.2675(3) 0.8451(2) 0.0413(10) Uani 1 1 d .
H23A H 0.9509 0.2951 0.8935 0.050 Uiso 1 1 calc R
H23B H 0.9340 0.1948 0.8461 0.050 Uiso 1 1 calc R
C24 C 0.93636(16) 0.4262(3) 0.7966(2) 0.0364(9) Uani 1 1 d .
C25 C 0.94164(16) 0.5658(3) 0.7295(2) 0.0377(9) Uani 1 1 d .
C26 C 0.90736(16) 0.6156(3) 0.6632(2) 0.0390(9) Uani 1 1 d .
C27 C 0.91675(19) 0.7137(3) 0.6504(2) 0.0449(10) Uani 1 1 d .
C28 C 0.9612(2) 0.7657(3) 0.7036(3) 0.0472(11) Uani 1 1 d .
C29 C 0.99507(17) 0.7195(3) 0.7695(3) 0.0439(10) Uani 1 1 d .
C30 C 0.98605(16) 0.6203(3) 0.7824(2) 0.0396(9) Uani 1 1 d .
C31 C 0.87481(14) 0.6855(3) 0.9232(2) 0.0319(8) Uani 1 1 d .
H31A H 0.8405 0.7154 0.8926 0.038 Uiso 1 1 calc R
H31B H 0.8900 0.7059 0.9727 0.038 Uiso 1 1 calc R
C32 C 0.86942(17) 0.5683(3) 0.9183(2) 0.0405(9) Uani 1 1 d .
H32A H 0.9032 0.5367 0.9505 0.049 Uiso 1 1 calc R
H32B H 0.8545 0.5461 0.8692 0.049 Uiso 1 1 calc R
C33 C 0.8351(2) 0.5332(4) 0.9394(3) 0.0517(12) Uani 1 1 d .
H33A H 0.8010 0.5626 0.9059 0.062 Uiso 1 1 calc R
H33B H 0.8493 0.5587 0.9875 0.062 Uiso 1 1 calc R
C34 C 0.8310(3) 0.4145(4) 0.9386(4) 0.0718(16) Uani 1 1 d .
H34A H 0.8177 0.3890 0.8913 0.108 Uiso 1 1 calc R
H34B H 0.8082 0.3951 0.9503 0.108 Uiso 1 1 calc R
H34C H 0.8645 0.3855 0.9737 0.108 Uiso 1 1 calc R
C35 C 0.90476(14) 0.8495(3) 0.9040(2) 0.0333(8) Uani 1 1 d .
H35A H 0.9219 0.8774 0.8845 0.040 Uiso 1 1 calc R
H35B H 0.8689 0.8705 0.8718 0.040 Uiso 1 1 calc R
C36 C 0.92839(19) 0.8986(4) 0.9766(3) 0.0488(11) Uani 1 1 d .
H36A H 0.9650 0.8829 1.0084 0.059 Uiso 1 1 calc R
H36B H 0.9127 0.8694 0.9979 0.059 Uiso 1 1 calc R
C37 C 0.9213(2) 1.0145(4) 0.9713(3) 0.0535(12) Uani 1 1 d .
H37A H 0.9364 1.0429 0.9490 0.064 Uiso 1 1 calc R
H37B H 0.8846 1.0295 0.9394 0.064 Uiso 1 1 calc R
C38 C 0.9447(3) 1.0687(5) 1.0426(4) 0.090(2) Uani 1 1 d .
H38A H 0.9364 1.0314 1.0703 0.135 Uiso 1 1 calc R
H38B H 0.9311 1.1376 1.0337 0.135 Uiso 1 1 calc R
H38C H 0.9815 1.0717 1.0691 0.135 Uiso 1 1 calc R
C39 C 0.96148(14) 0.6907(3) 0.9563(2) 0.0360(9) Uani 1 1 d .
H39A H 0.9715 0.7034 1.0047 0.043 Uiso 1 1 calc R
H39B H 0.9606 0.6163 0.9502 0.043 Uiso 1 1 calc R
C40 C 1.00320(14) 0.7342(3) 0.9525(3) 0.0421(10) Uani 1 1 d .
H40A H 1.0100 0.8059 0.9680 0.051 Uiso 1 1 calc R
H40B H 0.9924 0.7310 0.9032 0.051 Uiso 1 1 calc R
C41 C 1.05179(17) 0.6690(4) 1.0026(3) 0.0561(12) Uani 1 1 d .
H41A H 1.0595 0.6669 1.0502 0.067 Uiso 1 1 calc R
H41B H 1.0447 0.5988 0.9842 0.067 Uiso 1 1 calc R
C42 C 1.09916(19) 0.7080(5) 1.0105(3) 0.0683(15) Uani 1 1 d .
H42A H 1.0907 0.7191 0.9634 0.102 Uiso 1 1 calc R
H42B H 1.1263 0.6577 1.0362 0.102 Uiso 1 1 calc R
H42C H 1.1104 0.7719 1.0370 0.102 Uiso 1 1 calc R
C43 C 0.88739(14) 0.6991(3) 0.8260(2) 0.0326(8) Uani 1 1 d .
H43A H 0.9052 0.7398 0.8118 0.039 Uiso 1 1 calc R
H43B H 0.8967 0.6273 0.8277 0.039 Uiso 1 1 calc R
C44 C 0.82951(15) 0.7104(3) 0.7678(2) 0.0390(9) Uani 1 1 d .
H44A H 0.8196 0.7824 0.7636 0.047 Uiso 1 1 calc R
H44B H 0.8110 0.6704 0.7810 0.047 Uiso 1 1 calc R
C45 C 0.81535(17) 0.6722(4) 0.6950(2) 0.0459(11) Uani 1 1 d .
H45A H 0.8324 0.7157 0.6809 0.055 Uiso 1 1 calc R
H45B H 0.8283 0.6024 0.7011 0.055 Uiso 1 1 calc R
C46 C 0.7586(2) 0.6727(5) 0.6356(3) 0.0758(17) Uani 1 1 d .
H46A H 0.7419 0.6241 0.6467 0.114 Uiso 1 1 calc R
H46B H 0.7524 0.6536 0.5908 0.114 Uiso 1 1 calc R
H46C H 0.7451 0.7406 0.6311 0.114 Uiso 1 1 calc R
C47 C 0.61362(19) 0.1878(5) 0.2563(3) 0.0672(15) Uani 1 1 d .
H47A H 0.6427 0.2227 0.2986 0.081 Uiso 1 1 calc R
H47B H 0.6263 0.1536 0.2323 0.081 Uiso 1 1 calc R
C48 C 0.5754(2) 0.2671(5) 0.2063(4) 0.0766(17) Uani 1 1 d .
H48A H 0.5586 0.2969 0.2257 0.092 Uiso 1 1 calc R
H48B H 0.5493 0.2372 0.1592 0.092 Uiso 1 1 calc R
C49 C 0.6075(3) 0.3503(6) 0.2003(5) 0.101(2) Uani 1 1 d .
H49A H 0.6333 0.3795 0.2478 0.121 Uiso 1 1 calc R
H49B H 0.6251 0.3187 0.1826 0.121 Uiso 1 1 calc R
C50 C 0.5732(4) 0.4318(12) 0.1507(6) 0.163(5) Uani 1 1 d .
H50A H 0.5474 0.4024 0.1041 0.245 Uiso 1 1 calc R
H50B H 0.5928 0.4821 0.1461 0.245 Uiso 1 1 calc R
H50C H 0.5568 0.4645 0.1693 0.245 Uiso 1 1 calc R
C51 C 0.57384(17) 0.1432(4) 0.3229(3) 0.0578(14) Uani 1 1 d .
H51A H 0.5618 0.0848 0.3354 0.069 Uiso 1 1 calc R
H51B H 0.5441 0.1865 0.2899 0.069 Uiso 1 1 calc R
C52 C 0.61072(19) 0.2047(4) 0.3912(3) 0.0678(16) Uani 1 1 d .
H52A H 0.6417 0.1643 0.4240 0.081 Uiso 1 1 calc R
H52B H 0.6206 0.2672 0.3792 0.081 Uiso 1 1 calc R
C53 C 0.5872(2) 0.2326(4) 0.4279(4) 0.0704(17) Uani 1 1 d .
H53A H 0.5524 0.2577 0.3919 0.084 Uiso 1 1 calc R
H53B H 0.6069 0.2886 0.4616 0.084 Uiso 1 1 calc R
C54 C 0.5851(3) 0.1447(7) 0.4680(4) 0.102(2) Uani 1 1 d .
H54A H 0.5632 0.0913 0.4344 0.152 Uiso 1 1 calc R
H54B H 0.5714 0.1686 0.4928 0.152 Uiso 1 1 calc R
H54C H 0.6192 0.1178 0.5026 0.152 Uiso 1 1 calc R
C55 C 0.64031(17) 0.0355(4) 0.3305(3) 0.0516(12) Uani 1 1 d .
H55A H 0.6516 0.0118 0.3021 0.062 Uiso 1 1 calc R
H55B H 0.6677 0.0786 0.3691 0.062 Uiso 1 1 calc R
C56 C 0.63515(18) -0.0566(4) 0.3643(3) 0.0581(13) Uani 1 1 d .
H56A H 0.6094 -0.1033 0.3269 0.070 Uiso 1 1 calc R
H56B H 0.6240 -0.0353 0.3933 0.070 Uiso 1 1 calc R
C57 C 0.6873(2) -0.1114(5) 0.4122(3) 0.0720(16) Uani 1 1 d .
H57A H 0.6992 -0.1261 0.3832 0.086 Uiso 1 1 calc R
H57B H 0.7119 -0.0645 0.4505 0.086 Uiso 1 1 calc R
C58 C 0.6874(4) -0.2082(8) 0.4454(6) 0.131(4) Uani 1 1 d .
H58A H 0.6809 -0.1935 0.4801 0.196 Uiso 1 1 calc R
H58B H 0.7204 -0.2413 0.4694 0.196 Uiso 1 1 calc R
H58C H 0.6609 -0.2532 0.4085 0.196 Uiso 1 1 calc R
C59 C 0.54757(18) 0.0452(4) 0.2177(3) 0.0588(14) Uani 1 1 d .
H59A H 0.5373 -0.0081 0.2362 0.071 Uiso 1 1 calc R
H59B H 0.5191 0.0937 0.1908 0.071 Uiso 1 1 calc R
C60 C 0.5543(3) -0.0034(5) 0.1664(3) 0.0761(18) Uani 1 1 d .
H60A H 0.5839 -0.0493 0.1920 0.091 Uiso 1 1 calc R
H60B H 0.5601 0.0490 0.1419 0.091 Uiso 1 1 calc R
C61 C 0.5039(3) -0.0659(6) 0.1099(4) 0.091(2) Uani 1 1 d .
H61A H 0.4991 -0.1184 0.1354 0.110 Uiso 1 1 calc R
H61B H 0.4746 -0.0194 0.0869 0.110 Uiso 1 1 calc R
C62 C 0.5051(4) -0.1172(7) 0.0522(4) 0.112(3) Uani 1 1 d .
H62A H 0.5168 -0.0685 0.0335 0.168 Uiso 1 1 calc R
H62B H 0.4711 -0.1406 0.0136 0.168 Uiso 1 1 calc R
H62C H 0.5283 -0.1752 0.0728 0.168 Uiso 1 1 calc R
C63 C 0.6568(5) 0.2891(14) 0.6481(6) 0.188(6) Uani 1 1 d .
H63A H 0.6521 0.2164 0.6506 0.281 Uiso 1 1 calc R
H63B H 0.6804 0.2992 0.6364 0.281 Uiso 1 1 calc R
H63C H 0.6242 0.3202 0.6114 0.281 Uiso 1 1 calc R
C64 C 0.7049(5) 0.4386(11) 0.7337(9) 0.178(6) Uani 1 1 d .
H64A H 0.7115 0.4676 0.7769 0.266 Uiso 1 1 calc R
H64B H 0.6836 0.4851 0.6939 0.266 Uiso 1 1 calc R
H64C H 0.7370 0.4281 0.7409 0.266 Uiso 1 1 calc R
C65 C 0.6705(6) 0.2849(13) 0.7598(8) 0.172(5) Uiso 1 1 d .
N1 N 0.76725(12) 0.2596(2) 0.6262(2) 0.0373(8) Uani 1 1 d .
N2 N 0.79787(12) 0.0928(3) 0.67303(19) 0.0381(8) Uani 1 1 d .
N3 N 0.83306(13) 0.2370(3) 0.75053(19) 0.0380(8) Uani 1 1 d .
N4 N 0.78770(12) 0.3083(3) 0.52163(19) 0.0409(8) Uani 1 1 d .
H4 H 0.8205 0.3002 0.5531 0.049 Uiso 1 1 calc R
N5 N 0.79456(12) 0.1865(3) 0.45720(19) 0.0454(9) Uani 1 1 d .
H5 H 0.8267 0.1837 0.4936 0.054 Uiso 1 1 calc R
N6 N 0.87986(12) 0.0163(3) 0.67328(18) 0.0383(8) Uani 1 1 d .
H6 H 0.8825 0.0723 0.6556 0.046 Uiso 1 1 calc R
N7 N 0.96417(13) 0.0446(3) 0.7681(2) 0.0423(8) Uani 1 1 d .
H7 H 0.9603 0.1031 0.7476 0.051 Uiso 1 1 calc R
N8 N 0.93218(13) 0.3207(2) 0.79562(18) 0.0367(7) Uani 1 1 d .
H8 H 0.9331 0.2855 0.7648 0.044 Uiso 1 1 calc R
N9 N 0.93360(13) 0.4626(2) 0.73832(19) 0.0386(8) Uani 1 1 d .
H9 H 0.9265 0.4191 0.7053 0.046 Uiso 1 1 calc R
N10 N 0.90674(11) 0.7320(2) 0.90186(16) 0.0278(7) Uani 1 1 d .
N11 N 0.59356(14) 0.1026(3) 0.2825(2) 0.0510(10) Uani 1 1 d .
N12 N 0.6776(3) 0.3364(8) 0.7174(4) 0.125(3) Uani 1 1 d .
O1 O 0.73529(11) 0.1163(2) 0.55233(17) 0.0486(8) Uani 1 1 d .
O2 O 0.85647(12) 0.0727(2) 0.79575(17) 0.0485(7) Uani 1 1 d .
O3 O 0.80335(13) 0.3979(2) 0.70238(18) 0.0534(8) Uani 1 1 d .
O4 O 0.71625(10) 0.2591(3) 0.41119(16) 0.0498(8) Uani 1 1 d .
O5 O 0.92199(10) -0.0978(2) 0.76885(16) 0.0425(7) Uani 1 1 d .
O6 O 0.94198(13) 0.4808(2) 0.84420(17) 0.0455(7) Uani 1 1 d .
O7 O 0.95452(11) 0.2804(3) 0.60058(16) 0.0489(8) Uani 1 1 d .
O8 O 0.96245(9) 0.22828(19) 0.70749(14) 0.0334(6) Uani 1 1 d .
O9 O 0.89335(10) 0.3396(2) 0.61935(16) 0.0480(8) Uani 1 1 d .
O10 O 0.89285(9) 0.1610(2) 0.59030(14) 0.0339(6) Uani 1 1 d .
O11 O 0.6530(3) 0.1896(7) 0.7459(5) 0.162(3) Uiso 1 1 d .
F1 F 0.81346(11) -0.0247(2) 0.47211(16) 0.0609(7) Uani 1 1 d .
F2 F 0.78392(14) -0.1486(3) 0.3588(2) 0.0899(11) Uani 1 1 d .
F3 F 0.72935(14) -0.0692(4) 0.2218(2) 0.1049(15) Uani 1 1 d .
F4 F 0.70648(12) 0.1369(4) 0.20049(17) 0.0988(13) Uani 1 1 d .
F5 F 0.73997(10) 0.2630(3) 0.31345(15) 0.0675(9) Uani 1 1 d .
F6 F 1.04465(12) 0.0213(2) 0.75937(18) 0.0646(8) Uani 1 1 d .
F7 F 1.14155(12) -0.0209(3) 0.8771(3) 0.0959(13) Uani 1 1 d .
F8 F 1.16163(12) -0.0458(3) 1.0091(2) 0.1023(15) Uani 1 1 d .
F9 F 1.08415(16) -0.0270(3) 1.02232(17) 0.0922(12) Uani 1 1 d .
F10 F 0.98753(11) 0.0168(2) 0.90559(16) 0.0612(7) Uani 1 1 d .
F11 F 0.86382(10) 0.5677(2) 0.61105(13) 0.0508(6) Uani 1 1 d .
F12 F 0.88214(13) 0.7593(2) 0.58580(16) 0.0638(8) Uani 1 1 d .
F13 F 0.97064(12) 0.8600(2) 0.69037(16) 0.0610(8) Uani 1 1 d .
F14 F 1.03898(12) 0.7693(2) 0.82170(16) 0.0596(7) Uani 1 1 d .
F15 F 1.02204(10) 0.57638(18) 0.84615(14) 0.0499(6) Uani 1 1 d .
S1 S 0.92634(3) 0.25213(7) 0.62915(5) 0.0275(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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 C1 N1 121.7(4) . .
O3 C1 N3 121.8(4) . .
N1 C1 N3 116.4(4) . .
O1 C2 N2 121.6(4) . .
O1 C2 N1 123.6(4) . .
N2 C2 N1 114.8(4) . .
O2 C3 N2 122.5(4) . .
O2 C3 N3 121.0(4) . .
N2 C3 N3 116.5(3) . .
N1 C4 C5 113.0(3) . .
N1 C4 H4A 109.0 . .
C5 C4 H4A 109.0 . .
N1 C4 H4B 109.0 . .
C5 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
N4 C5 C4 112.5(3) . .
N4 C5 H5A 109.1 . .
C4 C5 H5A 109.1 . .
N4 C5 H5B 109.1 . .
C4 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
O4 C6 N4 124.4(4) . .
O4 C6 N5 122.6(4) . .
N4 C6 N5 113.0(3) . .
C12 C7 N5 123.4(5) . .
C12 C7 C8 115.8(5) . .
N5 C7 C8 120.7(4) . .
F1 C8 C9 119.5(5) . .
F1 C8 C7 118.7(4) . .
C9 C8 C7 121.8(5) . .
C10 C9 F2 119.9(5) . .
C10 C9 C8 121.0(7) . .
F2 C9 C8 119.1(6) . .
C9 C10 F3 121.6(7) . .
C9 C10 C11 119.9(6) . .
F3 C10 C11 118.5(6) . .
F4 C11 C10 121.4(6) . .
F4 C11 C12 118.6(7) . .
C10 C11 C12 119.9(6) . .
F5 C12 C7 120.2(5) . .
F5 C12 C11 118.2(5) . .
C7 C12 C11 121.6(6) . .
N2 C13 C14 111.0(3) . .
N2 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
N2 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
N6 C14 C13 113.2(4) . .
N6 C14 H14A 108.9 . .
C13 C14 H14A 108.9 . .
N6 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
O5 C15 N6 124.5(4) . .
O5 C15 N7 123.4(4) . .
N6 C15 N7 112.1(3) . .
C21 C16 N7 123.4(4) . .
C21 C16 C17 117.1(4) . .
N7 C16 C17 119.4(4) . .
F6 C17 C18 119.2(5) . .
F6 C17 C16 119.6(4) . .
C18 C17 C16 121.3(5) . .
F7 C18 C19 121.2(5) . .
F7 C18 C17 119.4(6) . .
C19 C18 C17 119.5(5) . .
F8 C19 C20 119.5(6) . .
F8 C19 C18 119.4(6) . .
C20 C19 C18 121.0(4) . .
F9 C20 C19 121.1(5) . .
F9 C20 C21 119.5(6) . .
C19 C20 C21 119.4(5) . .
F10 C21 C16 119.2(4) . .
F10 C21 C20 118.9(5) . .
C16 C21 C20 121.7(5) . .
N3 C22 C23 111.1(4) . .
N3 C22 H22A 109.4 . .
C23 C22 H22A 109.4 . .
N3 C22 H22B 109.4 . .
C23 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
N8 C23 C22 112.0(3) . .
N8 C23 H23A 109.2 . .
C22 C23 H23A 109.2 . .
N8 C23 H23B 109.2 . .
C22 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
O6 C24 N8 123.3(4) . .
O6 C24 N9 124.6(4) . .
N8 C24 N9 112.1(3) . .
C26 C25 C30 116.7(4) . .
C26 C25 N9 120.3(4) . .
C30 C25 N9 122.6(4) . .
F11 C26 C27 118.9(4) . .
F11 C26 C25 119.2(3) . .
C27 C26 C25 121.8(4) . .
F12 C27 C26 119.7(4) . .
F12 C27 C28 120.0(4) . .
C26 C27 C28 120.2(4) . .
F13 C28 C29 120.8(4) . .
F13 C28 C27 120.0(4) . .
C29 C28 C27 119.2(4) . .
F14 C29 C28 119.6(4) . .
F14 C29 C30 119.6(4) . .
C28 C29 C30 120.7(4) . .
F15 C30 C29 118.2(4) . .
F15 C30 C25 120.6(4) . .
C29 C30 C25 121.2(4) . .
N10 C31 C32 116.2(3) . .
N10 C31 H31A 108.2 . .
C32 C31 H31A 108.2 . .
N10 C31 H31B 108.2 . .
C32 C31 H31B 108.2 . .
H31A C31 H31B 107.4 . .
C31 C32 C33 110.2(3) . .
C31 C32 H32A 109.6 . .
C33 C32 H32A 109.6 . .
C31 C32 H32B 109.6 . .
C33 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
C32 C33 C34 111.5(4) . .
C32 C33 H33A 109.3 . .
C34 C33 H33A 109.3 . .
C32 C33 H33B 109.3 . .
C34 C33 H33B 109.3 . .
H33A C33 H33B 108.0 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 N10 117.1(3) . .
C36 C35 H35A 108.0 . .
N10 C35 H35A 108.0 . .
C36 C35 H35B 108.0 . .
N10 C35 H35B 108.0 . .
H35A C35 H35B 107.3 . .
C35 C36 C37 112.2(4) . .
C35 C36 H36A 109.2 . .
C37 C36 H36A 109.2 . .
C35 C36 H36B 109.2 . .
C37 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
C38 C37 C36 114.9(5) . .
C38 C37 H37A 108.6 . .
C36 C37 H37A 108.6 . .
C38 C37 H37B 108.6 . .
C36 C37 H37B 108.6 . .
H37A C37 H37B 107.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 N10 117.2(3) . .
C40 C39 H39A 108.0 . .
N10 C39 H39A 108.0 . .
C40 C39 H39B 108.0 . .
N10 C39 H39B 108.0 . .
H39A C39 H39B 107.2 . .
C39 C40 C41 107.5(4) . .
C39 C40 H40A 110.2 . .
C41 C40 H40A 110.2 . .
C39 C40 H40B 110.2 . .
C41 C40 H40B 110.2 . .
H40A C40 H40B 108.5 . .
C42 C41 C40 114.5(4) . .
C42 C41 H41A 108.6 . .
C40 C41 H41A 108.6 . .
C42 C41 H41B 108.6 . .
C40 C41 H41B 108.6 . .
H41A C41 H41B 107.6 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 N10 115.2(3) . .
C44 C43 H43A 108.5 . .
N10 C43 H43A 108.5 . .
C44 C43 H43B 108.5 . .
N10 C43 H43B 108.5 . .
H43A C43 H43B 107.5 . .
C43 C44 C45 109.6(4) . .
C43 C44 H44A 109.8 . .
C45 C44 H44A 109.8 . .
C43 C44 H44B 109.8 . .
C45 C44 H44B 109.8 . .
H44A C44 H44B 108.2 . .
C46 C45 C44 113.5(4) . .
C46 C45 H45A 108.9 . .
C44 C45 H45A 108.9 . .
C46 C45 H45B 108.9 . .
C44 C45 H45B 108.9 . .
H45A C45 H45B 107.7 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 N11 116.0(4) . .
C48 C47 H47A 108.3 . .
N11 C47 H47A 108.3 . .
C48 C47 H47B 108.3 . .
N11 C47 H47B 108.3 . .
H47A C47 H47B 107.4 . .
C47 C48 C49 104.8(5) . .
C47 C48 H48A 110.8 . .
C49 C48 H48A 110.8 . .
C47 C48 H48B 110.8 . .
C49 C48 H48B 110.8 . .
H48A C48 H48B 108.9 . .
C50 C49 C48 109.5(7) . .
C50 C49 H49A 109.8 . .
C48 C49 H49A 109.8 . .
C50 C49 H49B 109.8 . .
C48 C49 H49B 109.8 . .
H49A C49 H49B 108.2 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N11 C51 C52 117.7(4) . .
N11 C51 H51A 107.9 . .
C52 C51 H51A 107.9 . .
N11 C51 H51B 107.9 . .
C52 C51 H51B 107.9 . .
H51A C51 H51B 107.2 . .
C53 C52 C51 111.6(5) . .
C53 C52 H52A 109.3 . .
C51 C52 H52A 109.3 . .
C53 C52 H52B 109.3 . .
C51 C52 H52B 109.3 . .
H52A C52 H52B 108.0 . .
C52 C53 C54 113.5(5) . .
C52 C53 H53A 108.9 . .
C54 C53 H53A 108.9 . .
C52 C53 H53B 108.9 . .
C54 C53 H53B 108.9 . .
H53A C53 H53B 107.7 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 N11 117.9(4) . .
C56 C55 H55A 107.8 . .
N11 C55 H55A 107.8 . .
C56 C55 H55B 107.8 . .
N11 C55 H55B 107.8 . .
H55A C55 H55B 107.2 . .
C55 C56 C57 109.1(4) . .
C55 C56 H56A 109.9 . .
C57 C56 H56A 109.9 . .
C55 C56 H56B 109.9 . .
C57 C56 H56B 109.9 . .
H56A C56 H56B 108.3 . .
C58 C57 C56 115.4(5) . .
C58 C57 H57A 108.4 . .
C56 C57 H57A 108.4 . .
C58 C57 H57B 108.4 . .
C56 C57 H57B 108.4 . .
H57A C57 H57B 107.5 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 N11 117.9(5) . .
C60 C59 H59A 107.8 . .
N11 C59 H59A 107.8 . .
C60 C59 H59B 107.8 . .
N11 C59 H59B 107.8 . .
H59A C59 H59B 107.2 . .
C59 C60 C61 107.8(6) . .
C59 C60 H60A 110.1 . .
C61 C60 H60A 110.1 . .
C59 C60 H60B 110.1 . .
C61 C60 H60B 110.1 . .
H60A C60 H60B 108.5 . .
C62 C61 C60 113.2(7) . .
C62 C61 H61A 108.9 . .
C60 C61 H61A 108.9 . .
C62 C61 H61B 108.9 . .
C60 C61 H61B 108.9 . .
H61A C61 H61B 107.8 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N12 C63 H63A 109.5 . .
N12 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N12 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N12 C64 H64A 109.5 . .
N12 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N12 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N12 C65 O11 122.5(14) . .
C1 N1 C2 124.3(3) . .
C1 N1 C4 118.2(3) . .
C2 N1 C4 117.3(4) . .
C3 N2 C2 124.5(4) . .
C3 N2 C13 118.2(3) . .
C2 N2 C13 117.3(3) . .
C1 N3 C3 123.1(4) . .
C1 N3 C22 119.6(4) . .
C3 N3 C22 117.2(3) . .
C6 N4 C5 122.2(3) . .
C6 N4 H4 118.9 . .
C5 N4 H4 118.9 . .
C6 N5 C7 122.3(3) . .
C6 N5 H5 118.9 . .
C7 N5 H5 118.9 . .
C15 N6 C14 121.3(3) . .
C15 N6 H6 119.3 . .
C14 N6 H6 119.3 . .
C15 N7 C16 122.6(3) . .
C15 N7 H7 118.7 . .
C16 N7 H7 118.7 . .
C24 N8 C23 121.5(4) . .
C24 N8 H8 119.3 . .
C23 N8 H8 119.3 . .
C24 N9 C25 124.0(3) . .
C24 N9 H9 118.0 . .
C25 N9 H9 118.0 . .
C31 N10 C35 109.6(3) . .
C31 N10 C43 111.9(3) . .
C35 N10 C43 108.6(3) . .
C31 N10 C39 106.0(3) . .
C35 N10 C39 111.9(3) . .
C43 N10 C39 108.8(3) . .
C55 N11 C51 111.1(4) . .
C55 N11 C59 113.6(4) . .
C51 N11 C59 104.4(4) . .
C55 N11 C47 102.8(4) . .
C51 N11 C47 114.8(4) . .
C59 N11 C47 110.5(4) . .
C65 N12 C63 115.8(12) . .
C65 N12 C64 126.7(11) . .
C63 N12 C64 117.5(10) . .
O8 O8 S1 0(10) 1 .
O9 O9 S1 0(10) 1 .
O10 O10 S1 0(5) 1 .
O7 S1 O9 109.3(2) . 1
O7 S1 O9 109.3(2) . .
O9 S1 O9 0.0(3) 1 .
O7 S1 O8 110.71(16) . 1
O9 S1 O8 108.38(17) 1 1
O9 S1 O8 108.38(17) . 1
O7 S1 O8 110.71(16) . .
O9 S1 O8 108.38(17) 1 .
O9 S1 O8 108.38(17) . .
O8 S1 O8 0.0(3) 1 .
O7 S1 O10 110.85(18) . .
O9 S1 O10 108.44(16) 1 .
O9 S1 O10 108.44(16) . .
O8 S1 O10 109.10(15) 1 .
O8 S1 O10 109.10(15) . .
O7 S1 O10 110.85(18) . 1
O9 S1 O10 108.44(16) 1 1
O9 S1 O10 108.44(16) . 1
O8 S1 O10 109.10(15) 1 1
O8 S1 O10 109.10(15) . 1
O10 S1 O10 0.0(2) . 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.227(5) .
C1 N1 1.380(6) .
C1 N3 1.384(5) .
C2 O1 1.212(5) .
C2 N2 1.393(5) .
C2 N1 1.397(6) .
C3 O2 1.234(5) .
C3 N2 1.374(6) .
C3 N3 1.392(5) .
C4 N1 1.477(5) .
C4 C5 1.533(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N4 1.449(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O4 1.228(5) .
C6 N4 1.343(6) .
C6 N5 1.374(6) .
C7 C12 1.384(7) .
C7 N5 1.408(6) .
C7 C8 1.409(7) .
C8 F1 1.348(6) .
C8 C9 1.377(7) .
C9 C10 1.339(10) .
C9 F2 1.362(8) .
C10 F3 1.362(7) .
C10 C11 1.373(10) .
C11 F4 1.358(7) .
C11 C12 1.400(9) .
C12 F5 1.352(7) .
C13 N2 1.487(5) .
C13 C14 1.517(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N6 1.443(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O5 1.229(5) .
C15 N6 1.369(5) .
C15 N7 1.382(5) .
C16 C21 1.384(7) .
C16 N7 1.395(5) .
C16 C17 1.398(6) .
C17 F6 1.348(6) .
C17 C18 1.386(7) .
C18 F7 1.343(6) .
C18 C19 1.367(9) .
C19 F8 1.347(6) .
C19 C20 1.362(9) .
C20 F9 1.334(7) .
C20 C21 1.387(7) .
C21 F10 1.343(5) .
C22 N3 1.474(6) .
C22 C23 1.530(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N8 1.440(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 O6 1.224(5) .
C24 N8 1.371(5) .
C24 N9 1.375(6) .
C25 C26 1.396(6) .
C25 C30 1.396(6) .
C25 N9 1.399(5) .
C26 F11 1.336(5) .
C26 C27 1.378(6) .
C27 F12 1.349(5) .
C27 C28 1.383(7) .
C28 F13 1.337(5) .
C28 C29 1.367(7) .
C29 F14 1.354(5) .
C29 C30 1.388(6) .
C30 F15 1.336(5) .
C31 N10 1.512(5) .
C31 C32 1.523(6) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.525(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.540(7) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.502(6) .
C35 N10 1.524(5) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.510(7) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.509(8) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.516(6) .
C39 N10 1.528(5) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.530(6) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.519(7) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.523(5) .
C43 N10 1.524(5) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.532(6) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.495(7) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C48 1.484(8) .
C47 N11 1.572(7) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.560(9) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.459(13) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 N11 1.506(7) .
C51 C52 1.511(8) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.484(9) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.494(10) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C56 1.488(7) .
C55 N11 1.504(6) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.529(7) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.467(10) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 C60 1.466(9) .
C59 N11 1.527(6) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C61 1.570(8) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 C62 1.510(12) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 N12 1.446(14) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 N12 1.507(14) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 N12 1.312(16) .
C65 O11 1.314(16) .
N4 H4 0.8600 .
N5 H5 0.8600 .
N6 H6 0.8600 .
N7 H7 0.8600 .
N8 H8 0.8600 .
N9 H9 0.8600 .
O7 S1 1.457(3) .
O8 O8 0.000(5) 1
O8 S1 1.480(3) .
O9 O9 0.000(8) 1
O9 S1 1.478(3) .
O10 O10 0.000(5) 1
O10 S1 1.485(3) .
S1 O9 1.478(3) 1
S1 O8 1.480(3) 1
S1 O10 1.485(3) 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
N4 H4 O9 0.86 1.96 2.775(4) 157.9 1
N5 H5 O10 0.86 1.98 2.818(4) 164.5 1
N6 H6 O10 0.86 2.08 2.883(4) 156.1 1
N7 H7 O8 0.86 1.89 2.740(4) 170.9 1
N8 H8 O8 0.86 2.17 2.986(5) 158.3 1
N9 H9 O9 0.86 1.89 2.733(5) 164.8 1
C31 H31B O7 0.97 2.39 3.305(5) 157.4 2_565
C36 H36B O10 0.97 2.60 3.524(6) 159.4 2_565
C39 H39A O7 0.97 2.59 3.487(6) 154.1 2_565
C48 H48B O7 0.97 2.52 3.193(7) 126.9 4_454
C51 H51B O8 0.97 2.41 3.368(5) 171.1 4_454
C59 H59B O7 0.97 2.48 3.420(6) 164.0 4_454
