#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:27:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178783 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/37/4103737.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_4103737
loop_
_publ_author_name
'Kenneth E. Maly'
'Thierry Maris'
'James D. Wuest'
_publ_section_title
;
 Engineering Hydrogen-Bonded Molecular Crystals Built from Derivatives of
 Hexaphenylbenzene and Related Compounds
;
_journal_name_full               'J. Am. Chem. Soc.'
_journal_page_first              4306
_journal_page_last               4322
_journal_paper_doi               10.1021/ja067571x
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety
'C60 H48 N30, 7(C4 H8 O), 9(C2 H6 O S), 3(H2 O)'
_chemical_formula_sum            'C106 H164 N30 O19 S9'
_chemical_formula_weight         2451.21
_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                98.400(6)
_cell_angle_beta                 110.518(5)
_cell_angle_gamma                103.475(6)
_cell_formula_units_Z            2
_cell_length_a                   17.770(2)
_cell_length_b                   21.235(3)
_cell_length_c                   21.691(2)
_cell_measurement_reflns_used    6587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.37
_cell_measurement_theta_min      2.27
_cell_volume                     7217.9(15)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker AXS Smart 4K/Platform'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.1256
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55733
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  1440
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.8800
_exptl_absorpt_correction_T_min  0.7300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.018
_refine_diff_density_min         -0.049
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1398
_refine_ls_number_reflns         23987
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.1160
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2902
_refine_ls_wR_factor_ref         0.2974
_reflns_number_gt                9075
_reflns_number_total             23987
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw817
_cod_original_cell_volume        7217.9(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4103737
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.494597(9) 0.774661(3) 1.060280(7) 0.04282(14) Uani 1 1 d DU A 1
C2 C 0.564133(7) 0.754313(2) 1.060630(5) 0.03920(14) Uani 1 1 d DU A 1
C3 C 0.567197(9) 0.728754(3) 0.998551(7) 0.03626(13) Uani 1 1 d DU A 1
C4 C 0.50233(2) 0.723317(8) 0.936732(19) 0.04032(16) Uani 1 1 d DU A 1
C5 C 0.43278(2) 0.743801(8) 0.936709(19) 0.03840(15) Uani 1 1 d DU A 1
C6 C 0.42893(2) 0.769414(8) 0.998300(18) 0.04078(13) Uani 1 1 d DU A 1
C10 C 0.489714(3) 0.80181(3) 1.12674(3) 0.04413(14) Uani 1 1 d DU A 1
C11 C 0.493873(2) 0.86739(2) 1.14623(2) 0.04739(19) Uani 1 1 d DU A 1
H11 H 0.4996 0.8963 1.1175 0.057 Uiso 1 1 calc . B 1
C12 C 0.489794(3) 0.89191(3) 1.20694(3) 0.0549(2) Uani 1 1 d DU A 1
H12 H 0.4928 0.9375 1.2195 0.066 Uiso 1 1 calc . C 1
C13 C 0.480952(10) 0.84891(4) 1.25239(5) 0.05339(17) Uani 1 1 d DU A 1
C14 C 0.477225(10) 0.78388(5) 1.22913(4) 0.0583(2) Uani 1 1 d DU A 1
H14 H 0.4715 0.7538 1.2568 0.070 Uiso 1 1 calc . D 1
C15 C 0.481243(10) 0.76009(5) 1.16939(4) 0.0492(2) Uani 1 1 d DU A 1
H15 H 0.4783 0.7146 1.1564 0.059 Uiso 1 1 calc . E 1
C16 C 0.476449(3) 0.876670(8) 1.315023(14) 0.05452(18) Uani 1 1 d DU A 1
C17 C 0.492383(2) 0.959213(4) 1.396627(8) 0.0622(2) Uani 1 1 d DU A 1
C18 C 0.446420(2) 0.857408(4) 1.403411(8) 0.0566(2) Uani 1 1 d DU A 1
N10 N 0.448951(4) 0.830152(9) 1.344684(16) 0.06266(17) Uani 1 1 d DU A 1
N11 N 0.499419(4) 0.942244(9) 1.337978(16) 0.06419(19) Uani 1 1 d DU A 1
N12 N 0.467485(4) 0.922709(9) 1.433793(16) 0.06387(19) Uani 1 1 d DU A 1
N13 N 0.418347(4) 0.812646(9) 1.438693(16) 0.0781(2) Uani 1 1 d DU A 1
H13A H 0.4036 0.7692 1.4219 0.094 Uiso 1 1 calc . F 1
H13B H 0.4156 0.8282 1.4775 0.094 Uiso 1 1 calc . G 1
N14 N 0.514634(4) 1.026160(9) 1.424542(16) 0.0725(3) Uani 1 1 d DU A 1
H14A H 0.5113 1.0403 1.4634 0.087 Uiso 1 1 calc . H 1
H14B H 0.5323 1.0552 1.4037 0.087 Uiso 1 1 calc . I 1
C20 C 0.633497(3) 0.75971(3) 1.125093(3) 0.04731(16) Uani 1 1 d DU A 1
C21 C 0.650769(2) 0.70382(2) 1.145777(2) 0.0447(2) Uani 1 1 d DU A 1
H21 H 0.6168 0.6605 1.1176 0.054 Uiso 1 1 calc . J 1
C22 C 0.716552(3) 0.71005(3) 1.206682(3) 0.0450(2) Uani 1 1 d DU A 1
H22 H 0.7270 0.6710 1.2196 0.054 Uiso 1 1 calc . K 1
C23 C 0.767561(10) 0.77297(4) 1.249254(9) 0.04730(19) Uani 1 1 d DU A 1
C24 C 0.749652(10) 0.82724(4) 1.228186(9) 0.0434(2) Uani 1 1 d DU A 1
H24 H 0.7837 0.8704 1.2566 0.052 Uiso 1 1 calc . L 1
C25 C 0.685470(10) 0.82300(5) 1.168509(9) 0.0454(2) Uani 1 1 d DU A 1
H25 H 0.6759 0.8625 1.1563 0.054 Uiso 1 1 calc . M 1
C26 C 0.840461(4) 0.779755(7) 1.311033(3) 0.05171(18) Uani 1 1 d DU A 1
C27 C 0.911218(2) 0.737034(4) 1.392475(2) 0.0553(2) Uani 1 1 d DU A 1
C28 C 0.965663(2) 0.836535(4) 1.395433(2) 0.0563(2) Uani 1 1 d DU A 1
N20 N 0.842578(4) 0.729029(8) 1.335705(4) 0.05091(18) Uani 1 1 d DU A 1
N21 N 0.900979(4) 0.834857(8) 1.339386(4) 0.0576(2) Uani 1 1 d DU A 1
N22 N 0.974315(4) 0.788635(8) 1.424604(4) 0.0646(2) Uani 1 1 d DU A 1
N23 N 0.912363(4) 0.681436(8) 1.418370(4) 0.0772(3) Uani 1 1 d DU A 1
H23A H 0.9554 0.6833 1.4552 0.093 Uiso 1 1 calc . N 1
H23B H 0.8700 0.6442 1.3980 0.093 Uiso 1 1 calc . O 1
N24 N 1.027384(4) 0.896897(8) 1.422426(4) 0.0703(3) Uani 1 1 d DU A 1
H24A H 1.0724 0.9027 1.4594 0.084 Uiso 1 1 calc . P 1
H24B H 1.0221 0.9300 1.4029 0.084 Uiso 1 1 calc . Q 1
C30 C 0.640714(15) 0.704595(7) 0.998296(3) 0.03917(17) Uani 1 1 d DU A 1
C31 C 0.721955(11) 0.748131(5) 1.027619(2) 0.0394(2) Uani 1 1 d DU A 1
H31 H 0.7323 0.7941 1.0467 0.047 Uiso 1 1 calc . R 1
C32 C 0.788508(15) 0.723734(7) 1.028895(3) 0.0415(3) Uani 1 1 d DU A 1
H32 H 0.8442 0.7540 1.0491 0.050 Uiso 1 1 calc . S 1
C33 C 0.77733(4) 0.657309(18) 1.002031(7) 0.0485(3) Uani 1 1 d DU A 1
C34 C 0.69548(4) 0.613641(18) 0.972554(7) 0.0489(3) Uani 1 1 d DU A 1
H34 H 0.6848 0.5676 0.9535 0.059 Uiso 1 1 calc . T 1
C35 C 0.62992(4) 0.638427(18) 0.971534(7) 0.0468(3) Uani 1 1 d DU A 1
H35 H 0.5742 0.6082 0.9512 0.056 Uiso 1 1 calc . U 1
C36 C 0.848658(13) 0.632378(11) 1.006132(2) 0.0495(3) Uani 1 1 d DU A 1
C37 C 0.986250(7) 0.648022(6) 1.034744(1) 0.0541(3) Uani 1 1 d DU A 1
C38 C 0.899721(7) 0.545153(6) 0.997005(1) 0.0532(3) Uani 1 1 d DU A 1
N30 N 0.833140(15) 0.566750(13) 0.989339(3) 0.0592(3) Uani 1 1 d DU A 1
N31 N 0.925181(15) 0.675241(13) 1.029285(3) 0.0532(2) Uani 1 1 d DU A 1
N32 N 0.980051(15) 0.584148(13) 1.020059(3) 0.0629(3) Uani 1 1 d DU A 1
N33 N 0.885274(15) 0.478227(13) 0.980174(3) 0.0759(4) Uani 1 1 d DU A 1
H33A H 0.8335 0.4509 0.9649 0.091 Uiso 1 1 calc . V 1
H33B H 0.9277 0.4620 0.9845 0.091 Uiso 1 1 calc . W 1
N34 N 1.068741(15) 0.693228(13) 1.059503(3) 0.0761(4) Uani 1 1 d DU A 1
H34A H 1.1119 0.6780 1.0642 0.091 Uiso 1 1 calc . X 1
H34B H 1.0769 0.7366 1.0702 0.091 Uiso 1 1 calc . Y 1
C40 C 0.507339(5) 0.697268(3) 0.870548(8) 0.04433(16) Uani 1 1 d DU A 1
C41 C 0.567997(3) 0.733527(2) 0.851506(6) 0.04810(19) Uani 1 1 d DU A 1
H41 H 0.6070 0.7750 0.8808 0.058 Uiso 1 1 calc . Z 1
C42 C 0.571680(5) 0.710072(3) 0.791491(8) 0.04545(18) Uani 1 1 d DU A 1
H42 H 0.6134 0.7354 0.7793 0.055 Uiso 1 1 calc . A 1
C43 C 0.515685(13) 0.649677(10) 0.74734(2) 0.05051(16) Uani 1 1 d DU A 1
C44 C 0.455765(13) 0.613709(10) 0.76564(2) 0.04785(18) Uani 1 1 d DU A 1
H44 H 0.4170 0.5724 0.7359 0.057 Uiso 1 1 calc . B 1
C45 C 0.450939(13) 0.636566(10) 0.82639(2) 0.04830(19) Uani 1 1 d DU A 1
H45 H 0.4091 0.6110 0.8383 0.058 Uiso 1 1 calc . C 1
C46 C 0.523126(4) 0.625710(4) 0.683778(7) 0.04629(15) Uani 1 1 d DU A 1
C47 C 0.582474(2) 0.642953(2) 0.608840(4) 0.05672(17) Uani 1 1 d DU A 1
C48 C 0.491622(2) 0.546018(2) 0.593427(4) 0.05387(18) Uani 1 1 d DU A 1
N40 N 0.477051(5) 0.562960(5) 0.650883(8) 0.05854(16) Uani 1 1 d DU A 1
N41 N 0.576165(5) 0.667159(5) 0.664871(8) 0.05883(16) Uani 1 1 d DU A 1
N42 N 0.539666(5) 0.578617(5) 0.567150(8) 0.05990(16) Uani 1 1 d DU A 1
N43 N 0.444539(5) 0.480734(5) 0.557589(9) 0.0702(3) Uani 1 1 d DU A 1
H43A H 0.4481 0.4636 0.5196 0.084 Uiso 1 1 calc . D 1
H43B H 0.4111 0.4563 0.5728 0.084 Uiso 1 1 calc . E 1
N44 N 0.631057(5) 0.678589(5) 0.587334(9) 0.0725(2) Uani 1 1 d DU A 1
H44A H 0.6608 0.7201 0.6104 0.087 Uiso 1 1 calc . F 1
H44B H 0.6349 0.6618 0.5494 0.087 Uiso 1 1 calc . G 1
C50 C 0.364106(4) 0.739436(3) 0.871303(5) 0.04128(17) Uani 1 1 d DU A 1
C51 C 0.285435(3) 0.693990(2) 0.850222(4) 0.0408(2) Uani 1 1 d DU A 1
H51 H 0.2761 0.6670 0.8797 0.049 Uiso 1 1 calc . H 1
C52 C 0.218471(4) 0.684719(3) 0.788653(5) 0.04625(19) Uani 1 1 d DU A 1
H52 H 0.1654 0.6525 0.7768 0.055 Uiso 1 1 calc . I 1
C53 C 0.231067(13) 0.723280(10) 0.745561(15) 0.04775(18) Uani 1 1 d DU A 1
C54 C 0.311324(14) 0.770916(10) 0.765259(15) 0.0468(2) Uani 1 1 d DU A 1
H54 H 0.3207 0.7979 0.7358 0.056 Uiso 1 1 calc . J 1
C55 C 0.375834(13) 0.778385(10) 0.826685(15) 0.04372(19) Uani 1 1 d DU A 1
H55 H 0.4292 0.8105 0.8390 0.052 Uiso 1 1 calc . K 1
C56 C 0.165588(4) 0.713846(5) 0.677783(4) 0.04718(18) Uani 1 1 d DU A 1
C57 C 0.045410(2) 0.655006(3) 0.592845(2) 0.0578(2) Uani 1 1 d DU A 1
C58 C 0.110550(2) 0.748585(3) 0.590465(2) 0.0559(2) Uani 1 1 d DU A 1
N50 N 0.102932(4) 0.661098(6) 0.650827(5) 0.05946(19) Uani 1 1 d DU A 1
N51 N 0.171716(4) 0.761596(6) 0.647085(5) 0.0571(2) Uani 1 1 d DU A 1
N52 N 0.042764(4) 0.697921(6) 0.556211(5) 0.0607(2) Uani 1 1 d DU A 1
N53 N -0.023012(4) 0.594222(6) 0.565815(5) 0.0759(3) Uani 1 1 d DU A 1
H53A H -0.0239 0.5635 0.5889 0.091 Uiso 1 1 calc . L 1
H53B H -0.0643 0.5875 0.5260 0.091 Uiso 1 1 calc . M 1
N54 N 0.113664(4) 0.798185(6) 0.554886(5) 0.0696(3) Uani 1 1 d DU A 1
H54A H 0.1564 0.8354 0.5723 0.083 Uiso 1 1 calc . N 1
H54B H 0.0729 0.7923 0.5150 0.083 Uiso 1 1 calc . O 1
C60 C 0.355650(15) 0.793621(7) 0.998591(4) 0.04328(13) Uani 1 1 d DU A 1
C61 C 0.342109(11) 0.848229(5) 0.972167(3) 0.04451(15) Uani 1 1 d DU A 1
H61 H 0.3785 0.8689 0.9527 0.053 Uiso 1 1 calc . P 1
C62 C 0.277217(16) 0.872868(7) 0.973600(4) 0.04553(14) Uani 1 1 d DU A 1
H62 H 0.2690 0.9100 0.9555 0.055 Uiso 1 1 calc . Q 1
C63 C 0.22325(4) 0.841828(19) 1.002450(11) 0.04427(13) Uani 1 1 d DU A 1
C64 C 0.23617(4) 0.787388(19) 1.028927(11) 0.04432(15) Uani 1 1 d DU A 1
H64 H 0.2001 0.7664 1.0485 0.053 Uiso 1 1 calc . R 1
C65 C 0.30217(4) 0.764116(19) 1.026544(11) 0.04498(15) Uani 1 1 d DU A 1
H65 H 0.3107 0.7270 1.0446 0.054 Uiso 1 1 calc . S 1
C66 C 0.156475(15) 0.870937(13) 1.005852(4) 0.04833(14) Uani 1 1 d DU A 1
C67 C 0.097883(8) 0.947914(7) 0.998342(2) 0.05438(16) Uani 1 1 d DU A 1
C68 C 0.046090(8) 0.868901(7) 1.032241(2) 0.05632(15) Uani 1 1 d DU A 1
N60 N 0.154207(17) 0.927268(14) 0.990852(4) 0.05810(16) Uani 1 1 d DU A 1
N61 N 0.100977(17) 0.840115(14) 1.027361(4) 0.05532(14) Uani 1 1 d DU A 1
N62 N 0.037239(17) 0.925650(14) 1.018674(4) 0.06013(14) Uani 1 1 d DU A 1
N63 N 0.094091(17) 1.010150(15) 0.982078(4) 0.0720(3) Uani 1 1 d DU A 1
H63A H 0.1307 1.0315 0.9676 0.086 Uiso 1 1 calc . T 1
H63B H 0.0551 1.0272 0.9865 0.086 Uiso 1 1 calc . U 1
N64 N -0.012583(17) 0.837098(15) 1.054687(4) 0.07283(19) Uani 1 1 d DU A 1
H64A H -0.0116 0.7987 1.0651 0.087 Uiso 1 1 calc . V 1
H64B H -0.0509 0.8553 1.0586 0.087 Uiso 1 1 calc . W 1
O70 O 0.608531(13) 0.061038(18) 0.231081(10) 0.1194(4) Uiso 1 1 d DU X 1
C70 C 0.656281(13) 0.049576(13) 0.195136(11) 0.1103(6) Uiso 1 1 d DU X 1
H70A H 0.6933 0.0926 0.1956 0.132 Uiso 1 1 calc R X 1
H70B H 0.6191 0.0257 0.1473 0.132 Uiso 1 1 calc R X 1
C71 C 0.706711(14) 0.009601(13) 0.226719(10) 0.1080(6) Uiso 1 1 d DU X 1
H71A H 0.7662 0.0288 0.2334 0.130 Uiso 1 1 calc R X 1
H71B H 0.6849 -0.0368 0.1981 0.130 Uiso 1 1 calc R X 1
C72 C 0.700296(15) 0.010647(12) 0.291703(10) 0.1290(7) Uiso 1 1 d DU X 1
H72A H 0.7568 0.0239 0.3293 0.155 Uiso 1 1 calc R X 1
H72B H 0.6667 -0.0336 0.2919 0.155 Uiso 1 1 calc R X 1
C73 C 0.657005(16) 0.061339(12) 0.297136(11) 0.1072(6) Uiso 1 1 d DU X 1
H73A H 0.6207 0.0500 0.3222 0.129 Uiso 1 1 calc R X 1
H73B H 0.6987 0.1060 0.3215 0.129 Uiso 1 1 calc R X 1
O75 O 0.61483(4) 0.55187(5) 0.23080(4) 0.1185(4) Uiso 1 1 d DU Y 1
C76 C 0.63167(4) 0.58543(4) 0.29535(4) 0.1203(7) Uiso 1 1 d DU Y 1
H76A H 0.6884 0.6189 0.3149 0.144 Uiso 1 1 calc R Y 1
H76B H 0.6312 0.5536 0.3244 0.144 Uiso 1 1 calc R Y 1
C77 C 0.56878(4) 0.61848(4) 0.29382(4) 0.1282(7) Uiso 1 1 d DU Y 1
H77A H 0.5950 0.6676 0.3092 0.154 Uiso 1 1 calc R Y 1
H77B H 0.5405 0.6039 0.3237 0.154 Uiso 1 1 calc R Y 1
C78 C 0.50887(5) 0.59911(5) 0.22366(5) 0.1252(7) Uiso 1 1 d DU Y 1
H78A H 0.5159 0.6364 0.2015 0.150 Uiso 1 1 calc R Y 1
H78B H 0.4501 0.5847 0.2203 0.150 Uiso 1 1 calc R Y 1
C79 C 0.53041(5) 0.54289(5) 0.19297(5) 0.1169(6) Uiso 1 1 d DU Y 1
H79A H 0.4949 0.4999 0.1940 0.140 Uiso 1 1 calc R Y 1
H79B H 0.5207 0.5425 0.1451 0.140 Uiso 1 1 calc R Y 1
O95 O 0.31577(4) 0.49015(4) 0.90381(5) 0.1396(5) Uiso 1 1 d DU Z 1
C96 C 0.39886(5) 0.52565(5) 0.94333(5) 0.1323(7) Uiso 1 1 d DU Z 1
H96A H 0.4254 0.5462 0.9149 0.159 Uiso 1 1 calc R Z 1
H96B H 0.4295 0.4950 0.9625 0.159 Uiso 1 1 calc R Z 1
C97 C 0.40536(5) 0.57704(6) 0.99771(5) 0.1238(11) Uiso 0.6469(18) 1 d PDU Z 1
H97A H 0.4311 0.6219 0.9933 0.149 Uiso 1 1 calc R Z 1
H97B H 0.4403 0.5716 1.0423 0.149 Uiso 1 1 calc R Z 1
C98 C 0.31971(5) 0.56877(8) 0.99132(5) 0.1041(9) Uiso 0.6469(18) 1 d PDU Z 1
H98A H 0.3092 0.6125 0.9988 0.125 Uiso 1 1 calc R Z 1
H98B H 0.3069 0.5443 1.0238 0.125 Uiso 1 1 calc R Z 1
C99 C 0.26983(5) 0.52916(6) 0.92034(5) 0.2148(13) Uiso 1 1 d DU Z 1
H99A H 0.2146 0.5005 0.9158 0.258 Uiso 1 1 calc R Z 1
H99B H 0.2596 0.5592 0.8895 0.258 Uiso 1 1 calc R Z 1
C98B C 0.3844(3) 0.5638(2) 0.9587(2) 0.1075(17) Uiso 0.3531(18) 1 d PU Z 2
C97B C 0.4360(3) 0.5458(2) 1.0065(2) 0.1008(16) Uiso 0.3531(18) 1 d PU Z 2
O90 O 0.65323(5) 0.92280(5) 0.92704(4) 0.1110(5) Uiso 0.7309(12) 1 d PDU A 1
C90 C 0.58978(5) 0.95150(5) 0.90538(4) 0.1087(8) Uiso 0.7309(12) 1 d PDU A 1
H90A H 0.5509 0.9279 0.8578 0.130 Uiso 1 1 calc R A 1
H90B H 0.6143 0.9989 0.9068 0.130 Uiso 1 1 calc R A 1
C91 C 0.54422(5) 0.94760(5) 0.94822(4) 0.1086(6) Uiso 1 1 d DU A 1
H91A H 0.4864 0.9161 0.9231 0.130 Uiso 1 1 calc R A 1
H91B H 0.5402 0.9921 0.9650 0.130 Uiso 1 1 calc R A 1
C92 C 0.59156(4) 0.92400(6) 1.00417(4) 0.1169(6) Uiso 1 1 d DU A 1
H92A H 0.5603 0.8780 1.0020 0.140 Uiso 1 1 calc R A 1
H92B H 0.6036 0.9538 1.0484 0.140 Uiso 1 1 calc R A 1
C93 C 0.66990(4) 0.92557(7) 0.99488(4) 0.1087(6) Uiso 1 1 d DU A 1
H93A H 0.7153 0.9672 1.0241 0.130 Uiso 1 1 calc R A 1
H93B H 0.6883 0.8869 1.0073 0.130 Uiso 1 1 calc R A 1
O90B O 0.5715(2) 0.91367(19) 0.9575(2) 0.1020(13) Uiso 0.2691(12) 1 d PU A 2
C90B C 0.5681(3) 0.9598(3) 1.0159(3) 0.0890(18) Uiso 0.2691(12) 1 d PU A 2
O200 O 0.24678(5) 0.90073(4) 1.26880(4) 0.1834(6) Uiso 1 1 d DU B 1
C201 C 0.30534(5) 0.897020(12) 1.242766(10) 0.2174(13) Uiso 1 1 d DU B 1
H20A H 0.2978 0.8498 1.2228 0.261 Uiso 1 1 calc R B 1
H20B H 0.3630 0.9168 1.2789 0.261 Uiso 1 1 calc R B 1
C202 C 0.29255(5) 0.935361(12) 1.189004(10) 0.1834(10) Uiso 1 1 d DU B 1
H20C H 0.3456 0.9701 1.1977 0.220 Uiso 1 1 calc R B 1
H20D H 0.2725 0.9051 1.1434 0.220 Uiso 1 1 calc R B 1
C203 C 0.22960(5) 0.96518(5) 1.19418(4) 0.2074(12) Uiso 1 1 d DU B 1
H20E H 0.1737 0.9408 1.1571 0.249 Uiso 1 1 calc R B 1
H20F H 0.2451 1.0126 1.1926 0.249 Uiso 1 1 calc R B 1
C204 C 0.22885(6) 0.95925(4) 1.26103(4) 0.1347(7) Uiso 1 1 d DU B 1
H20G H 0.2721 0.9977 1.2977 0.162 Uiso 1 1 calc R B 1
H20H H 0.1728 0.9571 1.2615 0.162 Uiso 1 1 calc R B 1
O205 O 0.30808(4) 0.45774(5) 1.24735(4) 0.1159(4) Uiso 1 1 d DU C 1
C206 C 0.22782(4) 0.457844(18) 1.23736(3) 0.1296(7) Uiso 1 1 d DU C 1
H20I H 0.2171 0.4973 1.2210 0.155 Uiso 1 1 calc R C 1
H20J H 0.2202 0.4599 1.2806 0.155 Uiso 1 1 calc R C 1
C207 C 0.16772(4) 0.394871(18) 1.18559(3) 0.1280(7) Uiso 1 1 d DU C 1
H20K H 0.1386 0.3648 1.2066 0.154 Uiso 1 1 calc R C 1
H20L H 0.1248 0.4050 1.1482 0.154 Uiso 1 1 calc R C 1
C208 C 0.21978(5) 0.36479(5) 1.16083(6) 0.1279(7) Uiso 1 1 d DU C 1
H20M H 0.1957 0.3518 1.1105 0.153 Uiso 1 1 calc R C 1
H20N H 0.2259 0.3248 1.1780 0.153 Uiso 1 1 calc R C 1
C209 C 0.30213(5) 0.41839(6) 1.18822(5) 0.1229(7) Uiso 1 1 d DU C 1
H20O H 0.3491 0.3987 1.1978 0.147 Uiso 1 1 calc R C 1
H20P H 0.3046 0.4454 1.1550 0.147 Uiso 1 1 calc R C 1
O186 O 0.901018(14) 0.657240(11) 1.19022(4) 0.1294(4) Uiso 1 1 d DU D 1
C187 C 0.943039(17) 0.724673(11) 1.21633(2) 0.1092(6) Uiso 1 1 d DU D 1
H18A H 0.9098 0.7470 1.2350 0.131 Uiso 1 1 calc R D 1
H18B H 0.9514 0.7452 1.1801 0.131 Uiso 1 1 calc R D 1
C188 C 1.023789(17) 0.732369(11) 1.26957(2) 0.1257(7) Uiso 1 1 d DU D 1
H18C H 1.0235 0.7475 1.3149 0.151 Uiso 1 1 calc R D 1
H18D H 1.0695 0.7655 1.2649 0.151 Uiso 1 1 calc R D 1
C189 C 1.035834(19) 0.666921(11) 1.26148(2) 0.1234(7) Uiso 1 1 d DU D 1
H19A H 1.0331 0.6474 1.2997 0.148 Uiso 1 1 calc R D 1
H19B H 1.0907 0.6692 1.2585 0.148 Uiso 1 1 calc R D 1
C190 C 0.964623(14) 0.627933(13) 1.196915(19) 0.1115(6) Uiso 1 1 d DU D 1
H19C H 0.9819 0.6295 1.1583 0.134 Uiso 1 1 calc R D 1
H19D H 0.9450 0.5807 1.1981 0.134 Uiso 1 1 calc R D 1
S100 S 0.73109(2) 0.33658(2) 0.824697(19) 0.09369(19) Uani 1 1 d DU E 1
O100 O 0.77577(5) 0.34740(5) 0.89811(3) 0.0932(3) Uiso 1 1 d DU E 1
C100 C 0.73470(8) 0.26529(4) 0.78434(6) 0.1162(6) Uiso 1 1 d DU E 1
H10A H 0.7935 0.2683 0.7928 0.174 Uiso 1 1 calc R E 1
H10B H 0.7021 0.2571 0.7354 0.174 Uiso 1 1 calc R E 1
H10C H 0.7106 0.2284 0.8010 0.174 Uiso 1 1 calc R E 1
C101 C 0.81449(6) 0.38964(5) 0.80706(5) 0.1045(6) Uiso 1 1 d DU E 1
H10D H 0.8314 0.4356 0.8341 0.157 Uiso 1 1 calc R E 1
H10E H 0.7934 0.3888 0.7586 0.157 Uiso 1 1 calc R E 1
H10F H 0.8633 0.3728 0.8190 0.157 Uiso 1 1 calc R E 1
S110 S 0.09826(3) 1.07937(3) 0.82900(3) 0.1218(2) Uani 1 1 d DU F 1
O110 O 0.12891(7) 1.10575(6) 0.90304(5) 0.1139(4) Uiso 1 1 d DU F 1
C110 C 0.05674(11) 1.13260(8) 0.79383(10) 0.1376(8) Uiso 1 1 d DU F 1
H11A H 0.0163 1.1417 0.8123 0.206 Uiso 1 1 calc R F 1
H11B H 0.0276 1.1138 0.7446 0.206 Uiso 1 1 calc R F 1
H11C H 0.1014 1.1743 0.8034 0.206 Uiso 1 1 calc R F 1
C111 C -0.00163(10) 1.01813(9) 0.81362(9) 0.1207(7) Uiso 1 1 d DU F 1
H11D H 0.0032 0.9729 0.8049 0.181 Uiso 1 1 calc R F 1
H11E H -0.0467 1.0225 0.7741 0.181 Uiso 1 1 calc R F 1
H11F H -0.0150 1.0261 0.8537 0.181 Uiso 1 1 calc R F 1
S130 S 0.24270(3) 0.15412(2) 0.16704(2) 0.1100(2) Uani 1 1 d DU G 1
O130 O 0.28405(7) 0.10432(6) 0.15217(6) 0.1255(4) Uiso 1 1 d DU G 1
C130 C 0.19727(10) 0.17270(8) 0.09455(8) 0.1176(6) Uiso 1 1 d DU G 1
H13C H 0.2297 0.1682 0.0666 0.176 Uiso 1 1 calc R G 1
H13D H 0.1955 0.2188 0.1037 0.176 Uiso 1 1 calc R G 1
H13E H 0.1396 0.1421 0.0702 0.176 Uiso 1 1 calc R G 1
C131 C 0.14262(10) 0.10001(9) 0.16120(9) 0.1281(7) Uiso 1 1 d DU G 1
H13F H 0.1026 0.0841 0.1135 0.192 Uiso 1 1 calc R G 1
H13G H 0.1195 0.1253 0.1875 0.192 Uiso 1 1 calc R G 1
H13H H 0.1522 0.0617 0.1795 0.192 Uiso 1 1 calc R G 1
S140 S 0.39109(3) 0.63575(2) 1.36502(2) 0.1133(2) Uani 1 1 d DU H 1
O140 O 0.32795(4) 0.66752(4) 1.36937(5) 0.1241(4) Uiso 1 1 d DU H 1
C140 C 0.48597(6) 0.69272(6) 1.39619(8) 0.1285(7) Uiso 1 1 d DU H 1
H14C H 0.4798 0.7376 1.4027 0.193 Uiso 1 1 calc R H 1
H14D H 0.5131 0.6874 1.3643 0.193 Uiso 1 1 calc R H 1
H14E H 0.5208 0.6867 1.4399 0.193 Uiso 1 1 calc R H 1
C141 C 0.41137(9) 0.60484(5) 1.44204(4) 0.1134(6) Uiso 1 1 d DU H 1
H14F H 0.4037 0.6352 1.4764 0.170 Uiso 1 1 calc R H 1
H14G H 0.4694 0.6028 1.4598 0.170 Uiso 1 1 calc R H 1
H14H H 0.3719 0.5600 1.4311 0.170 Uiso 1 1 calc R H 1
S150 S 0.84231(3) 0.48197(3) 0.38334(3) 0.1213(2) Uani 1 1 d DU I 1
O150 O 0.84821(7) 0.54697(5) 0.42283(5) 0.1132(4) Uiso 1 1 d DU I 1
C150 C 0.75200(13) 0.43187(12) 0.37104(12) 0.1863(11) Uiso 1 1 d DU I 1
H15A H 0.7446 0.4362 0.4140 0.279 Uiso 1 1 calc R I 1
H15B H 0.7496 0.3857 0.3541 0.279 Uiso 1 1 calc R I 1
H15C H 0.7070 0.4432 0.3375 0.279 Uiso 1 1 calc R I 1
C151 C 0.80811(12) 0.49210(9) 0.29547(8) 0.1329(7) Uiso 1 1 d DU I 1
H15D H 0.7689 0.5187 0.2887 0.199 Uiso 1 1 calc R I 1
H15E H 0.7798 0.4480 0.2633 0.199 Uiso 1 1 calc R I 1
H15F H 0.8575 0.5150 0.2878 0.199 Uiso 1 1 calc R I 1
S160 S 0.54914(3) 0.20409(3) 0.37685(3) 0.1259(3) Uani 1 1 d DU J 1
O160 O 0.57650(8) 0.15958(6) 0.42053(6) 0.1368(5) Uiso 1 1 d DU J 1
C160 C 0.50955(11) 0.15937(9) 0.29893(8) 0.1255(7) Uiso 1 1 d DU J 1
H16A H 0.5391 0.1262 0.2956 0.188 Uiso 1 1 calc R J 1
H16B H 0.5162 0.1885 0.2689 0.188 Uiso 1 1 calc R J 1
H16C H 0.4494 0.1364 0.2853 0.188 Uiso 1 1 calc R J 1
C161 C 0.64646(10) 0.24775(9) 0.36972(9) 0.1335(7) Uiso 1 1 d DU J 1
H16D H 0.6951 0.2427 0.4056 0.200 Uiso 1 1 calc R J 1
H16E H 0.6515 0.2953 0.3745 0.200 Uiso 1 1 calc R J 1
H16F H 0.6449 0.2286 0.3252 0.200 Uiso 1 1 calc R J 1
S170 S 1.07280(3) 0.56660(2) 0.83434(2) 0.1278(3) Uani 1 1 d DU K 1
O170 O 1.10404(7) 0.61344(5) 0.90067(4) 0.1366(5) Uiso 1 1 d DU K 1
C170 C 0.99077(7) 0.50341(5) 0.82536(8) 0.1422(8) Uiso 1 1 d DU K 1
H17A H 1.0106 0.4664 0.8396 0.213 Uiso 1 1 calc R K 1
H17B H 0.9509 0.4883 0.7776 0.213 Uiso 1 1 calc R K 1
H17C H 0.9626 0.5184 0.8536 0.213 Uiso 1 1 calc R K 1
C171 C 1.00593(7) 0.60993(5) 0.78357(6) 0.1159(6) Uiso 1 1 d DU K 1
H17D H 1.0061 0.6493 0.8136 0.174 Uiso 1 1 calc R K 1
H17E H 0.9481 0.5796 0.7595 0.174 Uiso 1 1 calc R K 1
H17F H 1.0278 0.6240 0.7505 0.174 Uiso 1 1 calc R K 1
S180 S 0.70640(3) 0.86122(2) 0.66202(2) 0.1192(2) Uani 1 1 d DU L 1
O180 O 0.61604(5) 0.83381(6) 0.62069(6) 0.1309(4) Uiso 1 1 d DU L 1
C180 C 0.75207(6) 0.80117(4) 0.65781(8) 0.1170(6) Uiso 1 1 d DU L 1
H18E H 0.7434 0.7736 0.6887 0.175 Uiso 1 1 calc R L 1
H18F H 0.8127 0.8216 0.6710 0.175 Uiso 1 1 calc R L 1
H18G H 0.7269 0.7731 0.6112 0.175 Uiso 1 1 calc R L 1
C181 C 0.73804(7) 0.89669(6) 0.59940(4) 0.1327(7) Uiso 1 1 d DU L 1
H18H H 0.7175 0.9352 0.5927 0.199 Uiso 1 1 calc R L 1
H18I H 0.7138 0.8627 0.5561 0.199 Uiso 1 1 calc R L 1
H18J H 0.7997 0.9111 0.6159 0.199 Uiso 1 1 calc R L 1
S182 S 0.96171(3) 1.03299(3) 1.35724(2) 0.1337(3) Uani 1 1 d DU M 1
O183 O 1.03288(4) 1.00981(5) 1.35731(5) 0.1195(4) Uiso 1 1 d DU M 1
C184 C 0.91677(7) 0.99339(7) 1.40226(5) 0.1786(10) Uiso 1 1 d DU M 1
H18K H 0.9374 0.9551 1.4104 0.268 Uiso 1 1 calc R M 1
H18L H 0.8553 0.9776 1.3770 0.268 Uiso 1 1 calc R M 1
H18M H 0.9311 1.0241 1.4459 0.268 Uiso 1 1 calc R M 1
C185 C 1.02047(9) 1.10864(5) 1.42739(6) 0.1275(7) Uiso 1 1 d DU M 1
H18N H 1.0530 1.0965 1.4682 0.191 Uiso 1 1 calc R M 1
H18O H 0.9807 1.1298 1.4367 0.191 Uiso 1 1 calc R M 1
H18P H 1.0590 1.1400 1.4147 0.191 Uiso 1 1 calc R M 1
O300 O 0.70427(7) 0.64149(6) 0.48158(6) 0.1289(4) Uiso 1 1 d . N 1
O301 O -0.05179(7) 0.47390(6) 0.62783(6) 0.1230(4) Uiso 1 1 d . O 1
O302 O 0.19785(8) 0.91741(6) 0.52418(6) 0.1362(5) Uiso 1 1 d . P 1
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_publ_flag
C2 C1 C6 120.18(2) y
C2 C1 C10 119.884(16) y
C6 C1 C10 119.94(3) y
C1 C2 C3 119.065(12) y
C1 C2 C20 120.807(17) y
C3 C2 C20 120.127(17) y
C4 C3 C2 121.22(2) y
C4 C3 C30 119.22(2) y
C2 C3 C30 119.531(11) y
C3 C4 C5 119.45(4) y
C3 C4 C40 120.67(3) y
C5 C4 C40 119.87(3) y
C6 C5 C4 119.92(3) y
C6 C5 C50 120.08(3) y
C4 C5 C50 119.99(3) y
C5 C6 C1 120.17(4) y
C5 C6 C60 120.15(3) y
C1 C6 C60 119.65(3) y
C11 C10 C15 118.96(6) y
C11 C10 C1 121.08(5) y
C15 C10 C1 119.96(5) y
C10 C11 C12 120.82(5) y
C10 C11 H11 119.6 y
C12 C11 H11 119.6 y
C11 C12 C13 121.01(6) y
C11 C12 H12 119.5 y
C13 C12 H12 119.5 y
C14 C13 C16 126.47(9) y
C14 C13 C12 114.55(8) y
C16 C13 C12 118.98(7) y
C15 C14 C13 124.14(10) y
C15 C14 H14 117.9 y
C13 C14 H14 117.9 y
C14 C15 C10 120.51(9) y
C14 C15 H15 119.7 y
C10 C15 H15 119.7 y
N11 C16 N10 126.96(3) y
N11 C16 C13 119.53(4) y
N10 C16 C13 113.51(4) y
N12 C17 N11 131.364(17) y
N12 C17 N14 112.59(2) y
N11 C17 N14 116.04(2) y
N10 C18 N12 128.28(2) y
N10 C18 N13 116.711(18) y
N12 C18 N13 115.01(2) y
C18 N10 C16 112.262(19) y
C16 N11 C17 111.60(3) y
C17 N12 C18 109.54(3) y
C18 N13 H13A 120.0 y
C18 N13 H13B 120.0 y
H13A N13 H13B 120.0 y
C17 N14 H14A 120.0 y
C17 N14 H14B 120.0 y
H14A N14 H14B 120.0 y
C21 C20 C25 117.37(3) y
C21 C20 C2 122.29(3) y
C25 C20 C2 120.35(5) y
C22 C21 C20 121.34(4) y
C22 C21 H21 119.3 y
C20 C21 H21 119.3 y
C21 C22 C23 120.78(6) y
C21 C22 H22 119.6 y
C23 C22 H22 119.6 y
C24 C23 C22 117.09(3) y
C24 C23 C26 121.95(5) y
C22 C23 C26 120.81(6) y
C23 C24 C25 123.72(7) y
C23 C24 H24 118.1 y
C25 C24 H24 118.1 y
C24 C25 C20 119.70(8) y
C24 C25 H25 120.1 y
C20 C25 H25 120.1 y
N20 C26 N21 120.793(12) y
N20 C26 C23 118.01(3) y
N21 C26 C23 121.20(4) y
N22 C27 N20 128.366(13) y
N22 C27 N23 116.215(11) y
N20 C27 N23 115.418(11) y
N22 C28 N21 127.140(11) y
N22 C28 N24 119.237(11) y
N21 C28 N24 113.623(14) y
C26 N20 C27 116.312(12) y
C26 N21 C28 117.286(16) y
C27 N22 C28 110.102(11) y
C27 N23 H23A 120.0 y
C27 N23 H23B 120.0 y
H23A N23 H23B 120.0 y
C28 N24 H24A 120.0 y
C28 N24 H24B 120.0 y
H24A N24 H24B 120.0 y
C31 C30 C35 117.69(3) y
C31 C30 C3 120.493(15) y
C35 C30 C3 121.76(3) y
C30 C31 C32 119.044(16) y
C30 C31 H31 120.5 y
C32 C31 H31 120.5 y
C33 C32 C31 123.03(3) y
C33 C32 H32 118.5 y
C31 C32 H32 118.5 y
C32 C33 C34 117.77(5) y
C32 C33 C36 122.00(4) y
C34 C33 C36 120.20(4) y
C35 C34 C33 118.70(4) y
C35 C34 H34 120.6 y
C33 C34 H34 120.7 y
C34 C35 C30 123.77(4) y
C34 C35 H35 118.1 y
C30 C35 H35 118.1 y
N31 C36 N30 123.08(3) y
N31 C36 C33 119.36(3) y
N30 C36 C33 117.47(2) y
N32 C37 N31 128.237(18) y
N32 C37 N34 115.83(2) y
N31 C37 N34 115.93(2) y
N30 C38 N32 125.54(2) y
N30 C38 N33 117.341(18) y
N32 C38 N33 117.12(2) y
C36 N30 C38 116.37(2) y
C36 N31 C37 115.15(2) y
C37 N32 C38 111.62(2) y
C38 N33 H33A 120.0 y
C38 N33 H33B 120.0 y
H33A N33 H33B 120.0 y
C37 N34 H34A 120.0 y
C37 N34 H34B 120.0 y
H34A N34 H34B 120.0 y
C41 C40 C45 118.45(2) y
C41 C40 C4 120.713(15) y
C45 C40 C4 120.84(2) y
C42 C41 C40 120.427(11) y
C42 C41 H41 119.8 y
C40 C41 H41 119.8 y
C41 C42 C43 121.36(2) y
C41 C42 H42 119.3 y
C43 C42 H42 119.3 y
C44 C43 C42 118.61(4) y
C44 C43 C46 121.94(2) y
C42 C43 C46 119.44(3) y
C43 C44 C45 121.00(2) y
C43 C44 H44 119.5 y
C45 C44 H44 119.5 y
C44 C45 C40 120.16(3) y
C44 C45 H45 119.9 y
C40 C45 H45 119.9 y
N40 C46 N41 126.370(16) y
N40 C46 C43 114.843(16) y
N41 C46 C43 118.763(14) y
N44 C47 N41 120.661(11) y
N44 C47 N42 113.440(14) y
N41 C47 N42 125.899(12) y
N42 C48 N40 133.260(10) y
N42 C48 N43 115.906(13) y
N40 C48 N43 110.833(12) y
C46 N40 C48 109.067(14) y
C47 N41 C46 116.537(12) y
C48 N42 C47 108.867(15) y
C48 N43 H43A 120.0 y
C48 N43 H43B 120.0 y
H43A N43 H43B 120.0 y
C47 N44 H44A 120.0 y
C47 N44 H44B 120.0 y
H44A N44 H44B 120.0 y
C51 C50 C55 116.312(12) y
C51 C50 C5 120.716(18) y
C55 C50 C5 122.919(19) y
C50 C51 C52 124.577(11) y
C50 C51 H51 117.7 y
C52 C51 H51 117.7 y
C53 C52 C51 118.337(13) y
C53 C52 H52 120.8 y
C51 C52 H52 120.8 y
C52 C53 C54 119.03(2) y
C52 C53 C56 121.893(17) y
C54 C53 C56 118.97(3) y
C55 C54 C53 120.67(3) y
C55 C54 H54 119.7 y
C53 C54 H54 119.7 y
C54 C55 C50 121.07(2) y
C54 C55 H55 119.5 y
C50 C55 H55 119.5 y
N50 C56 N51 120.583(11) y
N50 C56 C53 120.784(15) y
N51 C56 C53 118.592(14) y
N50 C57 N52 126.936(10) y
N50 C57 N53 116.333(12) y
N52 C57 N53 116.731(10) y
N51 C58 N52 134.163(11) y
N51 C58 N54 115.378(10) y
N52 C58 N54 110.459(11) y
C56 N50 C57 119.625(14) y
C58 N51 C56 112.715(11) y
C57 N52 C58 105.977(10) y
C57 N53 H53A 120.0 y
C57 N53 H53B 120.0 y
H53A N53 H53B 120.0 y
C58 N54 H54A 120.0 y
C58 N54 H54B 120.0 y
H54A N54 H54B 120.0 y
C65 C60 C61 118.43(3) y
C65 C60 C6 121.18(3) y
C61 C60 C6 120.36(2) y
C62 C61 C60 121.753(18) y
C62 C61 H61 119.1 y
C60 C61 H61 119.1 y
C61 C62 C63 118.80(3) y
C61 C62 H62 120.6 y
C63 C62 H62 120.6 y
C64 C63 C62 119.93(6) y
C64 C63 C66 122.37(5) y
C62 C63 C66 117.64(3) y
C65 C64 C63 119.52(5) y
C65 C64 H64 120.2 y
C63 C64 H64 120.2 y
C60 C65 C64 121.56(4) y
C60 C65 H65 119.2 y
C64 C65 H65 119.2 y
N60 C66 N61 119.85(3) y
N60 C66 C63 120.98(3) y
N61 C66 C63 119.10(3) y
N60 C67 N62 134.70(2) y
N60 C67 N63 116.19(2) y
N62 C67 N63 109.11(2) y
N61 C68 N62 129.06(2) y
N61 C68 N64 117.50(2) y
N62 C68 N64 113.44(2) y
C67 N60 C66 115.15(2) y
C68 N61 C66 116.86(3) y
C68 N62 C67 104.38(3) y
C67 N63 H63A 120.0 y
C67 N63 H63B 120.0 y
H63A N63 H63B 120.0 y
C68 N64 H64A 120.0 y
C68 N64 H64B 120.0 y
H64A N64 H64B 120.0 y
C70 O70 C73 104.55(2) y
O70 C70 C71 108.19(3) y
O70 C70 H70A 110.1 y
C71 C70 H70A 110.1 y
O70 C70 H70B 110.1 y
C71 C70 H70B 110.1 y
H70A C70 H70B 108.4 y
C70 C71 C72 105.91(2) y
C70 C71 H71A 110.6 y
C72 C71 H71A 110.6 y
C70 C71 H71B 110.6 y
C72 C71 H71B 110.6 y
H71A C71 H71B 108.7 y
C71 C72 C73 102.77(2) y
C71 C72 H72A 111.2 y
C73 C72 H72A 111.2 y
C71 C72 H72B 111.2 y
C73 C72 H72B 111.2 y
H72A C72 H72B 109.1 y
O70 C73 C72 106.36(2) y
O70 C73 H73A 110.5 y
C72 C73 H73A 110.5 y
O70 C73 H73B 110.5 y
C72 C73 H73B 110.5 y
H73A C73 H73B 108.6 y
C76 O75 C79 106.06(9) y
O75 C76 C77 109.73(7) y
O75 C76 H76A 109.7 y
C77 C76 H76A 109.7 y
O75 C76 H76B 109.7 y
C77 C76 H76B 109.7 y
H76A C76 H76B 108.2 y
C76 C77 C78 105.64(8) y
C76 C77 H77A 110.6 y
C78 C77 H77A 110.6 y
C76 C77 H77B 110.6 y
C78 C77 H77B 110.6 y
H77A C77 H77B 108.7 y
C77 C78 C79 103.20(8) y
C77 C78 H78A 111.1 y
C79 C78 H78A 111.1 y
C77 C78 H78B 111.1 y
C79 C78 H78B 111.1 y
H78A C78 H78B 109.1 y
O75 C79 C78 107.15(7) y
O75 C79 H79A 110.3 y
C78 C79 H79A 110.3 y
O75 C79 H79B 110.3 y
C78 C79 H79B 110.3 y
H79A C79 H79B 108.5 y
C96 O95 C99 105.20(8) y
O95 C96 C97 110.67(9) y
O95 C96 H96A 109.5 y
C97 C96 H96A 109.5 y
O95 C96 H96B 109.5 y
C97 C96 H96B 109.5 y
H96A C96 H96B 108.1 y
C96 C97 C98 105.30(8) y
C96 C97 H97A 110.7 y
C98 C97 H97A 110.7 y
C96 C97 H97B 110.7 y
C98 C97 H97B 110.7 y
H97A C97 H97B 108.8 y
C97 C98 C99 102.31(9) y
C97 C98 H98A 111.3 y
C99 C98 H98A 111.3 y
C97 C98 H98B 111.3 y
C99 C98 H98B 111.3 y
H98A C98 H98B 109.2 y
O95 C99 C98 107.45(8) y
O95 C99 H99A 110.2 y
C98 C99 H99A 110.2 y
O95 C99 H99B 110.2 y
C98 C99 H99B 110.2 y
H99A C99 H99B 108.5 y
C90 O90 C93 105.59(9) y
O90 C90 C91 109.73(9) y
O90 C90 H90A 109.7 y
C91 C90 H90A 109.7 y
O90 C90 H90B 109.7 y
C91 C90 H90B 109.7 y
H90A C90 H90B 108.2 y
C90 C91 C92 105.80(8) y
C90 C91 H91A 110.6 y
C92 C91 H91A 110.6 y
C90 C91 H91B 110.6 y
C92 C91 H91B 110.6 y
H91A C91 H91B 108.7 y
C91 C92 C93 103.96(8) y
C91 C92 H92A 111.0 y
C93 C92 H92A 111.0 y
C91 C92 H92B 111.0 y
C93 C92 H92B 111.0 y
H92A C92 H92B 109.0 y
O90 C93 C92 107.34(7) y
O90 C93 H93A 110.2 y
C92 C93 H93A 110.2 y
O90 C93 H93B 110.2 y
C92 C93 H93B 110.2 y
H93A C93 H93B 108.5 y
C201 O200 C204 106.92(8) y
O200 C201 C202 106.83(7) y
O200 C201 H20A 110.4 y
C202 C201 H20A 110.4 y
O200 C201 H20B 110.4 y
C202 C201 H20B 110.4 y
H20A C201 H20B 108.6 y
C203 C202 C201 104.26(7) y
C203 C202 H20C 110.9 y
C201 C202 H20C 110.9 y
C203 C202 H20D 110.9 y
C201 C202 H20D 110.9 y
H20C C202 H20D 108.9 y
C202 C203 C204 103.75(8) y
C202 C203 H20E 111.0 y
C204 C203 H20E 111.0 y
C202 C203 H20F 111.0 y
C204 C203 H20F 111.0 y
H20E C203 H20F 109.0 y
O200 C204 C203 104.48(9) y
O200 C204 H20G 110.9 y
C203 C204 H20G 110.9 y
O200 C204 H20H 110.9 y
C203 C204 H20H 110.9 y
H20G C204 H20H 108.9 y
C206 O205 C209 106.20(6) y
O205 C206 C207 108.08(6) y
O205 C206 H20I 110.1 y
C207 C206 H20I 110.1 y
O205 C206 H20J 110.1 y
C207 C206 H20J 110.1 y
H20I C206 H20J 108.4 y
C208 C207 C206 104.81(6) y
C208 C207 H20K 110.8 y
C206 C207 H20K 110.8 y
C208 C207 H20L 110.8 y
C206 C207 H20L 110.8 y
H20K C207 H20L 108.9 y
C207 C208 C209 103.72(8) y
C207 C208 H20M 111.0 y
C209 C208 H20M 111.0 y
C207 C208 H20N 111.0 y
C209 C208 H20N 111.0 y
H20M C208 H20N 109.0 y
O205 C209 C208 106.70(9) y
O205 C209 H20O 110.4 y
C208 C209 H20O 110.4 y
O205 C209 H20P 110.4 y
C208 C209 H20P 110.4 y
H20O C209 H20P 108.6 y
C187 O186 C190 104.39(2) y
O186 C187 C188 107.83(3) y
O186 C187 H18A 110.1 y
C188 C187 H18A 110.1 y
O186 C187 H18B 110.1 y
C188 C187 H18B 110.1 y
H18A C187 H18B 108.5 y
C187 C188 C189 105.89(2) y
C187 C188 H18C 110.6 y
C189 C188 H18C 110.6 y
C187 C188 H18D 110.6 y
C189 C188 H18D 110.6 y
H18C C188 H18D 108.7 y
C188 C189 C190 102.93(3) y
C188 C189 H19A 111.2 y
C190 C189 H19A 111.2 y
C188 C189 H19B 111.2 y
C190 C189 H19B 111.2 y
H19A C189 H19B 109.1 y
O186 C190 C189 106.29(3) y
O186 C190 H19C 110.5 y
C189 C190 H19C 110.5 y
O186 C190 H19D 110.5 y
C189 C190 H19D 110.5 y
H19C C190 H19D 108.7 y
O100 S100 C100 109.84(6) y
O100 S100 C101 99.26(5) y
C100 S100 C101 94.65(7) y
S100 C100 H10A 109.5 y
S100 C100 H10B 109.5 y
H10A C100 H10B 109.5 y
S100 C100 H10C 109.5 y
H10A C100 H10C 109.5 y
H10B C100 H10C 109.5 y
S100 C101 H10D 109.5 y
S100 C101 H10E 109.5 y
H10D C101 H10E 109.5 y
S100 C101 H10F 109.5 y
H10D C101 H10F 109.5 y
H10E C101 H10F 109.5 y
O110 S110 C110 106.53(9) y
O110 S110 C111 99.38(8) y
C110 S110 C111 96.03(9) y
S110 C110 H11A 109.5 y
S110 C110 H11B 109.5 y
H11A C110 H11B 109.5 y
S110 C110 H11C 109.5 y
H11A C110 H11C 109.5 y
H11B C110 H11C 109.5 y
S110 C111 H11D 109.5 y
S110 C111 H11E 109.5 y
H11D C111 H11E 109.5 y
S110 C111 H11F 109.5 y
H11D C111 H11F 109.5 y
H11E C111 H11F 109.5 y
O130 S130 C130 106.19(9) y
O130 S130 C131 101.39(8) y
C130 S130 C131 92.73(9) y
S130 C130 H13C 109.5 y
S130 C130 H13D 109.5 y
H13C C130 H13D 109.5 y
S130 C130 H13E 109.5 y
H13C C130 H13E 109.5 y
H13D C130 H13E 109.5 y
S130 C131 H13F 109.5 y
S130 C131 H13G 109.5 y
H13F C131 H13G 109.5 y
S130 C131 H13H 109.5 y
H13F C131 H13H 109.5 y
H13G C131 H13H 109.5 y
O140 S140 C140 110.05(6) y
O140 S140 C141 99.21(8) y
C140 S140 C141 93.83(7) y
S140 C140 H14C 109.5 y
S140 C140 H14D 109.5 y
H14C C140 H14D 109.5 y
S140 C140 H14E 109.5 y
H14C C140 H14E 109.5 y
H14D C140 H14E 109.5 y
S140 C141 H14F 109.5 y
S140 C141 H14G 109.5 y
H14F C141 H14G 109.5 y
S140 C141 H14H 109.5 y
H14F C141 H14H 109.5 y
H14G C141 H14H 109.5 y
O150 S150 C150 105.72(11) y
O150 S150 C151 102.70(9) y
C150 S150 C151 94.46(11) y
S150 C150 H15A 109.5 y
S150 C150 H15B 109.5 y
H15A C150 H15B 109.5 y
S150 C150 H15C 109.5 y
H15A C150 H15C 109.5 y
H15B C150 H15C 109.5 y
S150 C151 H15D 109.5 y
S150 C151 H15E 109.5 y
H15D C151 H15E 109.5 y
S150 C151 H15F 109.5 y
H15D C151 H15F 109.5 y
H15E C151 H15F 109.5 y
O160 S160 C160 106.30(9) y
O160 S160 C161 102.90(9) y
C160 S160 C161 92.06(10) y
S160 C160 H16A 109.5 y
S160 C160 H16B 109.5 y
H16A C160 H16B 109.5 y
S160 C160 H16C 109.5 y
H16A C160 H16C 109.5 y
H16B C160 H16C 109.5 y
S160 C161 H16D 109.5 y
S160 C161 H16E 109.5 y
H16D C161 H16E 109.5 y
S160 C161 H16F 109.5 y
H16D C161 H16F 109.5 y
H16E C161 H16F 109.5 y
O170 S170 C170 109.93(8) y
O170 S170 C171 98.43(7) y
C170 S170 C171 93.39(6) y
S170 C170 H17A 109.5 y
S170 C170 H17B 109.5 y
H17A C170 H17B 109.5 y
S170 C170 H17C 109.5 y
H17A C170 H17C 109.5 y
H17B C170 H17C 109.5 y
S170 C171 H17D 109.5 y
S170 C171 H17E 109.5 y
H17D C171 H17E 109.5 y
S170 C171 H17F 109.5 y
H17D C171 H17F 109.5 y
H17E C171 H17F 109.5 y
O180 S180 C180 109.60(6) y
O180 S180 C181 97.96(7) y
C180 S180 C181 93.64(8) y
S180 C180 H18E 109.5 y
S180 C180 H18F 109.5 y
H18E C180 H18F 109.5 y
S180 C180 H18G 109.5 y
H18E C180 H18G 109.5 y
H18F C180 H18G 109.5 y
S180 C181 H18H 109.5 y
S180 C181 H18I 109.5 y
H18H C181 H18I 109.5 y
S180 C181 H18J 109.5 y
H18H C181 H18J 109.5 y
H18I C181 H18J 109.5 y
O183 S182 C184 109.22(7) y
O183 S182 C185 98.31(7) y
C184 S182 C185 93.17(7) y
S182 C184 H18K 109.5 y
S182 C184 H18L 109.5 y
H18K C184 H18L 109.5 y
S182 C184 H18M 109.5 y
H18K C184 H18M 109.5 y
H18L C184 H18M 109.5 y
S182 C185 H18N 109.5 y
S182 C185 H18O 109.5 y
H18N C185 H18O 109.5 y
S182 C185 H18P 109.5 y
H18N C185 H18P 109.5 y
H18O C185 H18P 109.5 y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.3988(2) y
C1 C6 1.4062(4) y
C1 C10 1.5120(6) y
C2 C3 1.4009(2) y
C2 C20 1.4720(3) y
C3 C4 1.3962(4) y
C3 C30 1.5121(3) y
C4 C5 1.4024(6) y
C4 C40 1.5018(5) y
C5 C6 1.3981(6) y
C5 C50 1.4852(4) y
C6 C60 1.5089(5) y
C10 C11 1.3719(8) y
C10 C15 1.3922(12) y
C11 C12 1.3764(7) y
C11 H11 0.9500 y
C12 C13 1.4612(12) y
C12 H12 0.9500 y
C13 C14 1.3770(13) y
C13 C16 1.4366(10) y
C14 C15 1.3528(13) y
C14 H14 0.9501 y
C15 H15 0.9500 y
C16 N11 1.3204(3) y
C16 N10 1.3452(4) y
C17 N12 1.3112(4) y
C17 N11 1.3276(4) y
C17 N14 1.3648(3) y
C18 N10 1.3404(4) y
C18 N12 1.3474(3) y
C18 N13 1.4132(4) y
N13 H13A 0.8800 y
N13 H13B 0.8800 y
N14 H14A 0.8800 y
N14 H14B 0.8800 y
C20 C21 1.3902(8) y
C20 C25 1.4100(9) y
C21 C22 1.3869(3) y
C21 H21 0.9499 y
C22 C23 1.3957(8) y
C22 H22 0.9501 y
C23 C24 1.3642(13) y
C23 C26 1.4609(3) y
C24 C25 1.3666(5) y
C24 H24 0.9500 y
C25 H25 0.9501 y
C26 N20 1.2733(3) y
C26 N21 1.2820(2) y
C27 N22 1.2649(2) y
C27 N20 1.34992(16) y
C27 N23 1.3808(2) y
C28 N22 1.2851(2) y
C28 N21 1.33758(18) y
C28 N24 1.3653(2) y
N23 H23A 0.8800 y
N23 H23B 0.8800 y
N24 H24A 0.8800 y
N24 H24B 0.8800 y
C30 C31 1.3805(3) y
C30 C35 1.3806(5) y
C31 C32 1.3909(4) y
C31 H31 0.9500 y
C32 C33 1.3845(5) y
C32 H32 0.9500 y
C33 C34 1.3894(7) y
C33 C36 1.4636(7) y
C34 C35 1.3806(9) y
C34 H34 0.9500 y
C35 H35 0.9500 y
C36 N31 1.3193(3) y
C36 N30 1.3240(4) y
C37 N32 1.3164(4) y
C37 N31 1.3221(3) y
C37 N34 1.4143(3) y
C38 N30 1.3323(4) y
C38 N32 1.3421(3) y
C38 N33 1.3534(3) y
N33 H33A 0.8800 y
N33 H33B 0.8800 y
N34 H34A 0.8800 y
N34 H34B 0.8800 y
C40 C41 1.3941(2) y
C40 C45 1.3956(3) y
C41 C42 1.3537(2) y
C41 H41 0.9500 y
C42 C43 1.3894(3) y
C42 H42 0.9500 y
C43 C44 1.3712(5) y
C43 C46 1.4601(5) y
C44 C45 1.3752(6) y
C44 H44 0.9500 y
C45 H45 0.9500 y
C46 N40 1.3264(2) y
C46 N41 1.3494(2) y
C47 N44 1.2714(2) y
C47 N41 1.3014(2) y
C47 N42 1.3912(2) y
C48 N42 1.3092(2) y
C48 N40 1.3742(2) y
C48 N43 1.3838(2) y
N43 H43A 0.8800 y
N43 H43B 0.8800 y
N44 H44A 0.8800 y
N44 H44B 0.8800 y
C50 C51 1.37440(19) y
C50 C55 1.3997(3) y
C51 C52 1.39221(18) y
C51 H51 0.9500 y
C52 C53 1.3708(3) y
C52 H52 0.9500 y
C53 C54 1.4191(3) y
C53 C56 1.4702(3) y
C54 C55 1.3774(4) y
C54 H54 0.9500 y
C55 H55 0.9500 y
C56 N50 1.2678(2) y
C56 N51 1.2962(2) y
C57 N50 1.27787(17) y
C57 N52 1.29208(18) y
C57 N53 1.4269(2) y
C58 N51 1.26142(16) y
C58 N52 1.30215(19) y
C58 N54 1.3958(2) y
N53 H53A 0.8800 y
N53 H53B 0.8800 y
N54 H54A 0.8800 y
N54 H54B 0.8800 y
C60 C65 1.3787(6) y
C60 C61 1.3995(2) y
C61 C62 1.3806(4) y
C61 H61 0.9500 y
C62 C63 1.4114(6) y
C62 H62 0.9500 y
C63 C64 1.3943(6) y
C63 C66 1.4784(7) y
C64 C65 1.3884(9) y
C64 H64 0.9501 y
C65 H65 0.9500 y
C66 N60 1.2905(4) y
C66 N61 1.3151(4) y
C67 N60 1.2321(4) y
C67 N62 1.3176(3) y
C67 N63 1.4271(4) y
C68 N61 1.2913(4) y
C68 N62 1.3127(4) y
C68 N64 1.3798(3) y
N63 H63A 0.8800 y
N63 H63B 0.8800 y
N64 H64A 0.8800 y
N64 H64B 0.8800 y
O70 C70 1.3754(4) y
O70 C73 1.3873(3) y
C70 C71 1.4447(4) y
C70 H70A 0.9900 y
C70 H70B 0.9900 y
C71 C72 1.4509(4) y
C71 H71A 0.9900 y
C71 H71B 0.9900 y
C72 C73 1.4754(4) y
C72 H72A 0.9900 y
C72 H72B 0.9900 y
C73 H73A 0.9900 y
C73 H73B 0.9900 y
O75 C76 1.3687(12) y
O75 C79 1.3850(10) y
C76 C77 1.4453(13) y
C76 H76A 0.9900 y
C76 H76B 0.9900 y
C77 C78 1.4477(11) y
C77 H77A 0.9900 y
C77 H77B 0.9900 y
C78 C79 1.4747(15) y
C78 H78A 0.9900 y
C78 H78B 0.9900 y
C79 H79A 0.9900 y
C79 H79B 0.9900 y
O95 C96 1.3741(10) y
O95 C99 1.3839(15) y
C96 C97 1.4372(16) y
C96 H96A 0.9900 y
C96 H96B 0.9900 y
C97 C98 1.4446(13) y
C97 H97A 0.9900 y
C97 H97B 0.9900 y
C98 C99 1.4768(13) y
C98 H98A 0.9900 y
C98 H98B 0.9900 y
C99 H99A 0.9900 y
C99 H99B 0.9900 y
C98B C97B 1.295(7) y
O90 C90 1.3771(14) y
O90 C93 1.3847(12) y
C90 C91 1.4298(14) y
C90 H90A 0.9900 y
C90 H90B 0.9900 y
C91 C92 1.4458(13) y
C91 H91A 0.9900 y
C91 H91B 0.9900 y
C92 C93 1.4687(13) y
C92 H92A 0.9900 y
C92 H92B 0.9900 y
C93 H93A 0.9900 y
C93 H93B 0.9900 y
O90B C90B 1.512(8) y
O200 C201 1.3584(13) y
O200 C204 1.3721(13) y
C201 C202 1.5008(4) y
C201 H20A 0.9900 y
C201 H20B 0.9900 y
C202 C203 1.4360(14) y
C202 H20C 0.9900 y
C202 H20D 0.9900 y
C203 C204 1.4781(13) y
C203 H20E 0.9900 y
C203 H20F 0.9900 y
C204 H20G 0.9900 y
C204 H20H 0.9900 y
O205 C206 1.3660(10) y
O205 C209 1.3802(13) y
C206 C207 1.4983(6) y
C206 H20I 0.9900 y
C206 H20J 0.9900 y
C207 C208 1.4408(13) y
C207 H20K 0.9900 y
C207 H20L 0.9900 y
C208 C209 1.4854(11) y
C208 H20M 0.9900 y
C208 H20N 0.9900 y
C209 H20O 0.9900 y
C209 H20P 0.9900 y
O186 C187 1.3774(3) y
O186 C190 1.3875(4) y
C187 C188 1.4468(5) y
C187 H18A 0.9900 y
C187 H18B 0.9900 y
C188 C189 1.4498(4) y
C188 H18C 0.9900 y
C188 H18D 0.9900 y
C189 C190 1.4760(4) y
C189 H19A 0.9900 y
C189 H19B 0.9900 y
C190 H19C 0.9900 y
C190 H19D 0.9900 y
S100 O100 1.4631(8) y
S100 C100 1.6612(12) y
S100 C101 1.8323(12) y
C100 H10A 0.9800 y
C100 H10B 0.9800 y
C100 H10C 0.9800 y
C101 H10D 0.9800 y
C101 H10E 0.9800 y
C101 H10F 0.9800 y
S110 O110 1.4736(12) y
S110 C110 1.628(2) y
S110 C111 1.8264(17) y
C110 H11A 0.9800 y
C110 H11B 0.9800 y
C110 H11C 0.9800 y
C111 H11D 0.9800 y
C111 H11E 0.9800 y
C111 H11F 0.9800 y
S130 O130 1.4802(15) y
S130 C130 1.6492(18) y
S130 C131 1.8293(18) y
C130 H13C 0.9800 y
C130 H13D 0.9800 y
C130 H13E 0.9800 y
C131 H13F 0.9800 y
C131 H13G 0.9800 y
C131 H13H 0.9800 y
S140 O140 1.4599(11) y
S140 C140 1.6656(10) y
S140 C141 1.8332(11) y
C140 H14C 0.9800 y
C140 H14D 0.9800 y
C140 H14E 0.9800 y
C141 H14F 0.9800 y
C141 H14G 0.9800 y
C141 H14H 0.9800 y
S150 O150 1.4746(13) y
S150 C150 1.612(2) y
S150 C151 1.8487(19) y
C150 H15A 0.9800 y
C150 H15B 0.9800 y
C150 H15C 0.9800 y
C151 H15D 0.9800 y
C151 H15E 0.9800 y
C151 H15F 0.9800 y
S160 O160 1.4765(15) y
S160 C160 1.6247(17) y
S160 C161 1.832(2) y
C160 H16A 0.9800 y
C160 H16B 0.9800 y
C160 H16C 0.9800 y
C161 H16D 0.9800 y
C161 H16E 0.9800 y
C161 H16F 0.9800 y
S170 O170 1.4602(10) y
S170 C170 1.6662(13) y
S170 C171 1.8332(13) y
C170 H17A 0.9800 y
C170 H17B 0.9800 y
C170 H17C 0.9800 y
C171 H17D 0.9800 y
C171 H17E 0.9800 y
C171 H17F 0.9800 y
S180 O180 1.4573(8) y
S180 C180 1.6713(12) y
S180 C181 1.8343(13) y
C180 H18E 0.9800 y
C180 H18F 0.9800 y
C180 H18G 0.9800 y
C181 H18H 0.9800 y
C181 H18I 0.9800 y
C181 H18J 0.9800 y
S182 O183 1.4598(11) y
S182 C184 1.6649(14) y
S182 C185 1.8375(11) y
C184 H18K 0.9800 y
C184 H18L 0.9800 y
C184 H18M 0.9800 y
C185 H18N 0.9800 y
C185 H18O 0.9800 y
C185 H18P 0.9800 y
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
N13 H13A O140 0.88 2.15 2.9974(9) 161.4 .
N13 H13B O160 0.88 2.14 2.9888(15) 161.9 2_667
N14 H14B O160 0.88 2.10 2.8162(14) 137.8 1_566
N14 H14A N12 0.88 2.12 2.9837(6) 167.2 2_678
N23 H23A N52 0.88 2.12 2.9818(3) 166.0 1_656
N23 H23B O150 0.88 2.19 2.8467(12) 131.0 1_556
N24 H24A O302 0.88 2.10 2.9418(12) 161.1 1_656
N24 H24B O183 0.88 2.09 2.9547(11) 168.9 .
N33 H33A O100 0.88 2.23 2.8777(9) 130.6 .
N33 H33B N32 0.88 2.12 2.9942(5) 171.7 2_767
N34 H34A O100 0.88 2.10 2.9640(11) 165.4 2_767
N34 H34B N61 0.88 2.51 3.2598(5) 143.0 1_655
N43 H43A N42 0.88 2.07 2.9477(4) 177.3 2_666
N43 H43B O300 0.88 2.35 3.0055(12) 131.6 2_666
N44 H44B O300 0.88 2.28 3.1010(16) 155.1 .
N53 H53B O150 0.88 2.13 2.9846(10) 163.1 1_455
N53 H53A O301 0.88 2.21 3.0783(14) 167.6 .
N54 H54B N22 0.88 2.10 2.9752(3) 173.4 1_454
N54 H54A O302 0.88 2.27 2.9184(15) 130.7 .
N63 H63A O110 0.88 2.26 2.9356(13) 133.9 .
N63 H63B N62 0.88 2.09 2.9610(6) 169.4 2_577
N64 H64B O110 0.88 2.11 2.9596(14) 163.1 2_577
N64 H64A N31 0.88 2.48 3.2540(6) 146.9 1_455
