#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/00/4500073.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_4500073
loop_
_publ_author_name
'Eric Demers'
'Thierry Maris'
'James D. Wuest'
_publ_section_title
;
 Molecular Tectonics. Porous Hydrogen-Bonded Networks Built from
 Derivatives of 2,2',7,7'-Tetraphenyl-9,9'-spirobi[9H-fluorene]
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              1227
_journal_page_last               1235
_journal_paper_doi               10.1021/cg049575o
_journal_volume                  5
_journal_year                    2005
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         '2(C61 H44 N20), 5(C2 H6 O S), 2.5(C H4 O)'
_chemical_formula_sum            'C134.5 H128 N40 O7.5 S5'
_chemical_formula_weight         2585.07
_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                93.026(3)
_cell_angle_beta                 94.690(4)
_cell_angle_gamma                96.419(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2162(10)
_cell_length_b                   21.2975(17)
_cell_length_c                   30.884(2)
_cell_measurement_reflns_used    5983
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      44.83
_cell_measurement_theta_min      2.46
_cell_volume                     7942.5(10)
_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    'SIR2000 (Burla et al., 2000)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            97194
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        -0.05
_diffrn_standards_interval_time  1440
_diffrn_standards_number         197
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.8730
_exptl_absorpt_correction_T_min  0.8010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2710
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1533
_refine_ls_number_reflns         25334
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0940P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2400
_reflns_number_gt                8975
_reflns_number_total             25334
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw624
_cod_original_cell_volume        7942.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C134.50 H128 N40 O7.50 S5'
_cod_database_code               4500073
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 0.6400(4) 0.6820(2) 0.18042(17) 0.0436(14) Uani 1 1 d . . .
N1 N 0.3888(4) 0.9636(3) 0.3529(2) 0.124(2) Uani 1 1 d D . .
C2 C 0.6132(5) 0.7433(3) 0.20480(19) 0.0562(16) Uani 1 1 d . . .
N2 N 0.1873(4) 0.9730(2) 0.32909(19) 0.096(2) Uani 1 1 d D . .
C3 C 0.5145(5) 0.7651(3) 0.2105(2) 0.0630(17) Uani 1 1 d . . .
H3 H 0.4484 0.7415 0.1985 0.076 Uiso 1 1 calc . . .
N3 N 0.2710(5) 1.0229(3) 0.39675(19) 0.130(2) Uani 1 1 d D . .
C4 C 0.5113(5) 0.8225(3) 0.2343(2) 0.0620(17) Uani 1 1 d . . .
N4 N 0.4669(5) 1.0113(5) 0.4180(3) 0.217(5) Uani 1 1 d D . .
H4A H 0.5274 0.9970 0.4109 0.260 Uiso 1 1 calc . . .
H4B H 0.4666 1.0332 0.4426 0.260 Uiso 1 1 calc . . .
C5 C 0.6115(6) 0.8573(3) 0.2541(2) 0.081(2) Uani 1 1 d . . .
H5 H 0.6086 0.8955 0.2705 0.097 Uiso 1 1 calc . . .
N5 N 0.0932(5) 1.0317(4) 0.3766(3) 0.162(3) Uani 1 1 d D . .
H5A H 0.0322 1.0228 0.3597 0.195 Uiso 1 1 calc . . .
H5B H 0.0938 1.0552 0.4005 0.195 Uiso 1 1 calc . . .
C6 C 0.7150(5) 0.8350(3) 0.2493(2) 0.0711(19) Uani 1 1 d . . .
H6 H 0.7803 0.8577 0.2629 0.085 Uiso 1 1 calc . . .
N6 N 1.1469(4) 0.4329(3) 0.10809(16) 0.0719(16) Uani 1 1 d . . .
C7 C 0.7196(5) 0.7770(3) 0.22310(19) 0.0618(18) Uani 1 1 d . . .
N7 N 0.9591(4) 0.4341(3) 0.12264(15) 0.0704(16) Uani 1 1 d . . .
C8 C 0.4069(5) 0.8497(3) 0.2395(3) 0.0717(19) Uani 1 1 d . . .
N8 N 1.0231(5) 0.3369(2) 0.10750(17) 0.0806(17) Uani 1 1 d . . .
C9 C 0.3187(6) 0.8368(3) 0.2075(2) 0.0733(19) Uani 1 1 d . . .
H9 H 0.3248 0.8107 0.1825 0.088 Uiso 1 1 calc . . .
N9 N 1.2026(4) 0.3336(3) 0.09407(17) 0.0882(17) Uani 1 1 d . . .
H9A H 1.2684 0.3514 0.0901 0.106 Uiso 1 1 calc . . .
H9B H 1.1879 0.2926 0.0915 0.106 Uiso 1 1 calc . . .
C10 C 0.2177(6) 0.8643(3) 0.2135(3) 0.093(2) Uani 1 1 d . . .
H10 H 0.1577 0.8577 0.1921 0.112 Uiso 1 1 calc . . .
N10 N 0.8472(5) 0.3455(2) 0.12318(18) 0.0892(18) Uani 1 1 d . . .
H10A H 0.8332 0.3044 0.1224 0.107 Uiso 1 1 calc . . .
H10B H 0.7957 0.3691 0.1288 0.107 Uiso 1 1 calc . . .
C11 C 0.2112(6) 0.9001(3) 0.2510(3) 0.090(2) Uani 1 1 d . . .
H11 H 0.1443 0.9169 0.2546 0.108 Uiso 1 1 calc . . .
C12 C 0.2987(6) 0.9142(3) 0.2856(3) 0.0719(19) Uani 1 1 d . . .
C13 C 0.3984(5) 0.8859(3) 0.2794(2) 0.076(2) Uani 1 1 d . . .
H13 H 0.4573 0.8911 0.3014 0.091 Uiso 1 1 calc . . .
C14 C 0.2907(5) 0.9538(3) 0.3260(2) 0.085(2) Uani 1 1 d D . .
C15 C 0.3702(5) 0.9991(4) 0.3900(2) 0.154(4) Uani 1 1 d D . .
C16 C 0.1807(5) 1.0105(4) 0.3663(2) 0.123(3) Uani 1 1 d D . .
C17 C 0.8126(5) 0.7459(3) 0.21065(19) 0.0524(16) Uani 1 1 d . . .
C18 C 0.9192(5) 0.7683(3) 0.22097(19) 0.0579(16) Uani 1 1 d . . .
H18 H 0.9432 0.8057 0.2383 0.069 Uiso 1 1 calc . . .
C19 C 0.9906(5) 0.7288(3) 0.2025(2) 0.069(2) Uani 1 1 d . . .
H19 H 1.0672 0.7407 0.2080 0.083 Uiso 1 1 calc . . .
C20 C 0.9540(5) 0.6704(3) 0.17530(19) 0.0589(16) Uani 1 1 d . . .
C21 C 0.8351(4) 0.6553(3) 0.16790(18) 0.0615(18) Uani 1 1 d . . .
H21 H 0.8045 0.6196 0.1499 0.074 Uiso 1 1 calc . . .
C22 C 0.7710(4) 0.6916(3) 0.18631(18) 0.0447(15) Uani 1 1 d . . .
C23 C 1.0328(5) 0.6334(4) 0.1550(2) 0.0705(19) Uani 1 1 d . . .
C24 C 1.1314(6) 0.6647(3) 0.1415(2) 0.092(2) Uani 1 1 d . . .
H24 H 1.1456 0.7091 0.1447 0.110 Uiso 1 1 calc . . .
C25 C 1.2031(6) 0.6313(5) 0.1244(3) 0.108(3) Uani 1 1 d . . .
H25 H 1.2702 0.6531 0.1178 0.130 Uiso 1 1 calc . . .
C26 C 1.1870(5) 0.5650(4) 0.1153(2) 0.084(2) Uani 1 1 d . . .
H26 H 1.2389 0.5430 0.1018 0.101 Uiso 1 1 calc . . .
C27 C 1.0847(5) 0.5335(4) 0.12836(19) 0.0691(19) Uani 1 1 d . . .
C28 C 1.0096(5) 0.5699(4) 0.1466(2) 0.0688(19) Uani 1 1 d . . .
H28 H 0.9410 0.5498 0.1533 0.083 Uiso 1 1 calc . . .
C29 C 1.0631(5) 0.4637(4) 0.11817(18) 0.0661(18) Uani 1 1 d . . .
C30 C 0.9443(6) 0.3713(4) 0.1160(2) 0.083(2) Uani 1 1 d . . .
C31 C 1.1192(5) 0.3716(4) 0.10471(19) 0.0685(19) Uani 1 1 d . . .
C47 C 0.5906(4) 0.6225(2) 0.19750(19) 0.0454(14) Uani 1 1 d . . .
C48 C 0.5221(4) 0.5858(3) 0.16652(18) 0.0403(13) Uani 1 1 d . . .
C49 C 0.4659(4) 0.5266(3) 0.17558(19) 0.0521(15) Uani 1 1 d . . .
H49 H 0.4235 0.5003 0.1535 0.063 Uiso 1 1 calc . . .
C50 C 0.4757(4) 0.5092(2) 0.2173(2) 0.0550(16) Uani 1 1 d . . .
H50 H 0.4360 0.4709 0.2237 0.066 Uiso 1 1 calc . . .
C52 C 0.5988(4) 0.6057(2) 0.24162(18) 0.0492(14) Uani 1 1 d . . .
H52 H 0.6397 0.6329 0.2636 0.059 Uiso 1 1 calc . . .
C51 C 0.5417(4) 0.5450(2) 0.25166(18) 0.0379(13) Uani 1 1 d . . .
C53 C 0.5435(4) 0.5251(2) 0.29685(19) 0.0417(14) Uani 1 1 d . . .
C54 C 0.6351(4) 0.5379(2) 0.32617(18) 0.0461(14) Uani 1 1 d . . .
H54 H 0.6978 0.5624 0.3178 0.055 Uiso 1 1 calc . . .
C55 C 0.6383(4) 0.5154(2) 0.36868(17) 0.0409(13) Uani 1 1 d . . .
C56 C 0.5418(5) 0.4802(2) 0.3795(2) 0.0593(17) Uani 1 1 d . . .
H56 H 0.5402 0.4640 0.4072 0.071 Uiso 1 1 calc . . .
C57 C 0.4492(5) 0.4687(3) 0.3505(2) 0.0622(17) Uani 1 1 d . . .
H57 H 0.3857 0.4442 0.3583 0.075 Uiso 1 1 calc . . .
C58 C 0.4492(4) 0.4928(3) 0.31011(19) 0.0557(16) Uani 1 1 d . . .
H58 H 0.3839 0.4873 0.2913 0.067 Uiso 1 1 calc . . .
C59 C 0.7426(3) 0.5236(2) 0.39764(15) 0.0390(13) Uani 1 1 d D . .
N11 N 0.8179(3) 0.57327(15) 0.38747(11) 0.0334(10) Uani 1 1 d D . .
C61 C 0.9109(4) 0.5757(2) 0.41655(16) 0.0640(17) Uani 1 1 d D . .
N13 N 0.9229(3) 0.5371(2) 0.45147(13) 0.0664(14) Uani 1 1 d D . .
C60 C 0.8362(4) 0.4926(3) 0.45949(18) 0.089(2) Uani 1 1 d D . .
N12 N 0.7406(3) 0.4841(2) 0.43160(15) 0.0673(14) Uani 1 1 d D . .
N14 N 0.9925(3) 0.62319(18) 0.40727(12) 0.0544(12) Uani 1 1 d D . .
H14A H 0.9807 0.6465 0.3854 0.065 Uiso 1 1 calc . . .
H14B H 1.0551 0.6295 0.4233 0.065 Uiso 1 1 calc . . .
N15 N 0.8530(4) 0.4609(2) 0.49256(14) 0.0694(15) Uani 1 1 d D . .
H15A H 0.8024 0.4316 0.4989 0.083 Uiso 1 1 calc . . .
H15B H 0.9151 0.4685 0.5089 0.083 Uiso 1 1 calc . . .
C37 C 0.5254(4) 0.6160(3) 0.12789(19) 0.0474(15) Uani 1 1 d . . .
C32 C 0.5952(4) 0.6750(3) 0.13456(18) 0.0480(15) Uani 1 1 d . . .
C33 C 0.6114(4) 0.7148(3) 0.1002(2) 0.0741(19) Uani 1 1 d . . .
H33 H 0.6558 0.7539 0.1049 0.089 Uiso 1 1 calc . . .
C35 C 0.4895(5) 0.6375(4) 0.0520(2) 0.085(2) Uani 1 1 d . . .
H35 H 0.4515 0.6254 0.0247 0.102 Uiso 1 1 calc . . .
C36 C 0.4749(5) 0.5988(3) 0.0851(3) 0.078(2) Uani 1 1 d . . .
H36 H 0.4305 0.5598 0.0796 0.093 Uiso 1 1 calc . . .
C34 C 0.5579(5) 0.6941(4) 0.0570(2) 0.0663(18) Uani 1 1 d . . .
C38 C 0.5779(3) 0.73099(17) 0.02068(16) 0.080(2) Uani 1 1 d G . .
C39 C 0.5023(3) 0.72391(17) -0.01589(18) 0.120(3) Uani 1 1 d G . .
H39 H 0.4305 0.7037 -0.0142 0.144 Uiso 1 1 calc . . .
C40 C 0.5328(3) 0.74675(18) -0.05503(16) 0.137(3) Uani 1 1 d G . .
H40 H 0.4817 0.7420 -0.0798 0.165 Uiso 1 1 calc . . .
C41 C 0.6390(3) 0.77666(16) -0.05760(13) 0.118(3) Uani 1 1 d G . .
H41 H 0.6597 0.7921 -0.0841 0.141 Uiso 1 1 calc . . .
C42 C 0.7146(2) 0.78374(12) -0.02103(11) 0.103(2) Uani 1 1 d G . .
C43 C 0.6841(3) 0.76090(15) 0.01811(12) 0.115(3) Uani 1 1 d G . .
H43 H 0.7352 0.7657 0.0428 0.138 Uiso 1 1 calc . . .
C44 C 0.8198(2) 0.81397(12) -0.02527(10) 0.133(4) Uani 1 1 d GD . .
N16 N 0.8667(3) 0.85309(13) 0.01061(11) 0.149(3) Uani 1 1 d GD . .
C45 C 0.9720(2) 0.87717(14) 0.00104(13) 0.137(4) Uani 1 1 d GD . .
N17 N 1.0179(3) 0.86347(18) -0.03763(15) 0.134(3) Uani 1 1 d GD . .
C46 C 0.9604(3) 0.8233(2) -0.07060(13) 0.144(4) Uani 1 1 d GD . .
N18 N 0.8546(3) 0.79610(17) -0.06517(11) 0.130(3) Uani 1 1 d GD . .
N19 N 1.0252(3) 0.91729(18) 0.03565(15) 0.109(2) Uani 1 1 d GD . .
H19A H 1.0917 0.9357 0.0338 0.131 Uiso 1 1 calc . . .
H19B H 0.9916 0.9238 0.0590 0.131 Uiso 1 1 calc . . .
N20 N 1.0124(5) 0.8145(3) -0.10358(18) 0.128(2) Uani 1 1 d D . .
H20A H 0.9818 0.7895 -0.1255 0.154 Uiso 1 1 calc . . .
H20B H 1.0790 0.8335 -0.1045 0.154 Uiso 1 1 calc . . .
C100 C 1.0073(3) 0.3657(2) 0.29637(14) 0.0284(11) Uani 1 1 d . . .
N100 N 0.8059(4) -0.0308(2) 0.33765(16) 0.0629(14) Uani 1 1 d . . .
C101 C 1.0272(4) 0.3066(2) 0.26942(15) 0.0325(12) Uani 1 1 d . . .
N101 N 0.7866(3) 0.0762(2) 0.35715(16) 0.0503(12) Uani 1 1 d . . .
C102 C 0.9862(4) 0.2463(2) 0.27375(17) 0.0422(13) Uani 1 1 d . . .
H102 H 0.9405 0.2370 0.2962 0.051 Uiso 1 1 calc . . .
N102 N 0.7237(4) -0.0019(2) 0.40343(17) 0.0786(16) Uani 1 1 d . . .
C103 C 1.0101(4) 0.1972(2) 0.24567(17) 0.0367(13) Uani 1 1 d . . .
N103 N 0.7332(5) -0.1082(2) 0.38050(18) 0.0977(19) Uani 1 1 d . . .
H10C H 0.7489 -0.1363 0.3612 0.117 Uiso 1 1 calc . . .
H10D H 0.7021 -0.1202 0.4035 0.117 Uiso 1 1 calc . . .
C104 C 1.0745(4) 0.2142(3) 0.21258(17) 0.0508(15) Uani 1 1 d . . .
H104 H 1.0923 0.1816 0.1936 0.061 Uiso 1 1 calc . . .
N104 N 0.7249(4) 0.1016(2) 0.42375(18) 0.0874(18) Uani 1 1 d . . .
H10E H 0.6950 0.0906 0.4473 0.105 Uiso 1 1 calc . . .
H10F H 0.7397 0.1415 0.4191 0.105 Uiso 1 1 calc . . .
C105 C 1.1162(4) 0.2776(2) 0.20514(16) 0.0403(13) Uani 1 1 d . . .
H105 H 1.1571 0.2879 0.1815 0.048 Uiso 1 1 calc . . .
N105 N 1.0533(3) 0.79127(18) 0.31688(14) 0.0518(12) Uani 1 1 d . . .
C106 C 1.0919(3) 0.3217(2) 0.23499(15) 0.0287(12) Uani 1 1 d . . .
N106 N 0.9437(3) 0.69483(18) 0.32962(14) 0.0475(12) Uani 1 1 d . . .
C107 C 0.9612(5) 0.1305(3) 0.25042(17) 0.0541(16) Uani 1 1 d . . .
N107 N 0.8693(3) 0.79294(19) 0.33837(15) 0.0567(13) Uani 1 1 d . . .
C108 C 0.9096(4) 0.1113(2) 0.2862(2) 0.0546(16) Uani 1 1 d . . .
H108 H 0.9002 0.1424 0.3079 0.066 Uiso 1 1 calc . . .
N108 N 0.7733(4) 0.69933(19) 0.35458(16) 0.0653(14) Uani 1 1 d . . .
H10G H 0.7673 0.6587 0.3572 0.078 Uiso 1 1 calc . . .
H10H H 0.7202 0.7209 0.3615 0.078 Uiso 1 1 calc . . .
C109 C 0.8704(5) 0.0487(3) 0.2922(2) 0.0583(16) Uani 1 1 d . . .
N109 N 0.9802(4) 0.88423(19) 0.32570(18) 0.0824(17) Uani 1 1 d . . .
H10I H 0.9277 0.9066 0.3321 0.099 Uiso 1 1 calc . . .
H10J H 1.0424 0.9028 0.3184 0.099 Uiso 1 1 calc . . .
C110 C 0.8764(7) 0.0052(3) 0.2588(2) 0.101(3) Uani 1 1 d . . .
H110 H 0.8493 -0.0374 0.2612 0.121 Uiso 1 1 calc . . .
N110 N 0.6511(3) 0.4248(2) 0.11256(14) 0.0507(12) Uani 1 1 d . . .
C111 C 0.9200(7) 0.0228(3) 0.2231(2) 0.118(3) Uani 1 1 d . . .
H111 H 0.9201 -0.0072 0.1997 0.142 Uiso 1 1 calc . . .
N111 N 0.4570(3) 0.4077(2) 0.09298(15) 0.0529(12) Uani 1 1 d . . .
C112 C 0.9660(6) 0.0850(3) 0.2192(2) 0.090(2) Uani 1 1 d . . .
H112 H 1.0012 0.0952 0.1941 0.108 Uiso 1 1 calc . . .
N112 N 0.5784(4) 0.4671(2) 0.04828(14) 0.0595(13) Uani 1 1 d . . .
C113 C 0.8163(5) 0.0308(3) 0.3298(2) 0.0651(18) Uani 1 1 d . . .
N113 N 0.3908(3) 0.4492(2) 0.02976(16) 0.0709(15) Uani 1 1 d . . .
H11A H 0.3998 0.4714 0.0072 0.085 Uiso 1 1 calc . . .
H11B H 0.3249 0.4325 0.0346 0.085 Uiso 1 1 calc . . .
C114 C 0.7471(5) 0.0589(3) 0.3958(2) 0.0666(19) Uani 1 1 d . . .
N114 N 0.7594(4) 0.4803(2) 0.06976(15) 0.0748(15) Uani 1 1 d . . .
H11C H 0.8168 0.4744 0.0870 0.090 Uiso 1 1 calc . . .
H11D H 0.7678 0.5019 0.0469 0.090 Uiso 1 1 calc . . .
C115 C 0.7569(5) -0.0463(3) 0.3747(3) 0.074(2) Uani 1 1 d . . .
N115 N 1.5318(3) 0.2726(2) 0.39339(14) 0.0416(11) Uani 1 1 d . . .
C116 C 1.1200(3) 0.3933(2) 0.23870(16) 0.0311(12) Uani 1 1 d . . .
N116 N 1.7114(4) 0.2366(2) 0.41267(18) 0.0599(13) Uani 1 1 d . . .
C117 C 1.0711(3) 0.4181(2) 0.27125(15) 0.0297(12) Uani 1 1 d . . .
N117 N 1.6448(4) 0.31619(18) 0.45899(13) 0.0446(11) Uani 1 1 d . . .
C118 C 1.0839(3) 0.4832(2) 0.28295(13) 0.0256(11) Uani 1 1 d . . .
H118 H 1.0497 0.4996 0.3066 0.031 Uiso 1 1 calc . . .
N118 N 1.6075(4) 0.2021(2) 0.34948(18) 0.0787(16) Uani 1 1 d . . .
H11E H 1.5497 0.2018 0.3310 0.094 Uiso 1 1 calc . . .
H11F H 1.6596 0.1790 0.3437 0.094 Uiso 1 1 calc . . .
C119 C 1.1486(3) 0.5224(2) 0.25845(15) 0.0294(12) Uani 1 1 d . . .
N119 N 1.8050(4) 0.2786(2) 0.47681(16) 0.0711(14) Uani 1 1 d . . .
H11G H 1.8133 0.3039 0.5002 0.085 Uiso 1 1 calc . . .
H11H H 1.8550 0.2539 0.4716 0.085 Uiso 1 1 calc . . .
C120 C 1.1983(4) 0.4955(2) 0.22378(17) 0.0416(14) Uani 1 1 d . . .
H120 H 1.2414 0.5220 0.2067 0.050 Uiso 1 1 calc . . .
C121 C 1.1857(4) 0.4338(2) 0.21454(16) 0.0421(13) Uani 1 1 d . . .
H121 H 1.2213 0.4169 0.1915 0.051 Uiso 1 1 calc . . .
C122 C 1.1733(4) 0.5923(2) 0.26973(15) 0.0372(13) Uani 1 1 d . . .
C123 C 1.2752(4) 0.6246(2) 0.26418(16) 0.0433(14) Uani 1 1 d . . .
H123 H 1.3305 0.6020 0.2538 0.052 Uiso 1 1 calc . . .
C124 C 1.2980(5) 0.6885(2) 0.27339(19) 0.0611(17) Uani 1 1 d . . .
H124 H 1.3659 0.7095 0.2667 0.073 Uiso 1 1 calc . . .
C125 C 1.2235(4) 0.7224(2) 0.29216(17) 0.0484(14) Uani 1 1 d . . .
H125 H 1.2408 0.7660 0.2993 0.058 Uiso 1 1 calc . . .
C126 C 1.1198(4) 0.6906(2) 0.30069(16) 0.0435(14) Uani 1 1 d . . .
C127 C 1.0966(4) 0.6259(2) 0.29028(17) 0.0427(14) Uani 1 1 d . . .
H127 H 1.0293 0.6043 0.2970 0.051 Uiso 1 1 calc . . .
C128 C 1.0320(4) 0.7277(2) 0.31621(16) 0.0431(14) Uani 1 1 d . . .
C129 C 0.9648(5) 0.8200(2) 0.32711(17) 0.0476(14) Uani 1 1 d . . .
C130 C 0.8663(5) 0.7294(3) 0.33956(18) 0.0554(16) Uani 1 1 d . . .
C131 C 1.0449(4) 0.36706(19) 0.34406(14) 0.0328(12) Uani 1 1 d . . .
C132 C 1.1496(4) 0.3676(2) 0.36342(17) 0.0392(13) Uani 1 1 d . . .
H132 H 1.2094 0.3645 0.3464 0.047 Uiso 1 1 calc . . .
C133 C 1.1670(4) 0.3730(2) 0.40939(17) 0.0360(13) Uani 1 1 d . . .
C134 C 1.0745(5) 0.3758(2) 0.43356(15) 0.0522(15) Uani 1 1 d . . .
H134 H 1.0851 0.3774 0.4641 0.063 Uiso 1 1 calc . . .
C135 C 0.9656(4) 0.3762(2) 0.41336(17) 0.0423(14) Uani 1 1 d . . .
H135 H 0.9050 0.3786 0.4300 0.051 Uiso 1 1 calc . . .
C136 C 0.9525(4) 0.37302(19) 0.36913(16) 0.0291(8) Uani 1 1 d . . .
C137 C 1.2782(4) 0.3775(2) 0.43257(14) 0.0291(8) Uani 1 1 d . . .
C138 C 1.3028(4) 0.4196(2) 0.46981(18) 0.0554(11) Uani 1 1 d . . .
H138 H 1.2472 0.4428 0.4793 0.066 Uiso 1 1 calc . . .
C139 C 1.4055(5) 0.4278(2) 0.49272(18) 0.0554(11) Uani 1 1 d . . .
H139 H 1.4219 0.4571 0.5169 0.066 Uiso 1 1 calc . . .
C140 C 1.4856(4) 0.3900(3) 0.47816(17) 0.0479(14) Uani 1 1 d . . .
H140 H 1.5556 0.3932 0.4938 0.057 Uiso 1 1 calc . . .
C141 C 1.4641(4) 0.3495(2) 0.44226(16) 0.0370(13) Uani 1 1 d . . .
C142 C 1.3584(4) 0.3423(2) 0.41855(14) 0.0315(12) Uani 1 1 d . . .
H142 H 1.3432 0.3140 0.3938 0.038 Uiso 1 1 calc . . .
C143 C 1.5494(4) 0.3092(2) 0.42999(19) 0.0403(13) Uani 1 1 d . . .
C144 C 1.7154(5) 0.2779(3) 0.4489(2) 0.0523(15) Uani 1 1 d . . .
C145 C 1.6165(6) 0.2385(3) 0.3873(2) 0.0631(17) Uani 1 1 d . . .
C146 C 0.8535(4) 0.37401(18) 0.34029(15) 0.0263(11) Uani 1 1 d . . .
C147 C 0.7425(4) 0.3719(2) 0.34876(17) 0.0447(14) Uani 1 1 d . . .
H147 H 0.7225 0.3731 0.3775 0.054 Uiso 1 1 calc . . .
C148 C 0.6616(4) 0.3679(2) 0.3134(2) 0.0466(14) Uani 1 1 d . . .
H148 H 0.5873 0.3691 0.3189 0.056 Uiso 1 1 calc . . .
C149 C 0.6879(4) 0.3622(2) 0.27054(17) 0.0369(13) Uani 1 1 d . . .
C150 C 0.8051(4) 0.3662(2) 0.26183(16) 0.0420(13) Uani 1 1 d . . .
H150 H 0.8266 0.3664 0.2333 0.050 Uiso 1 1 calc . . .
C151 C 0.8826(4) 0.36970(18) 0.29768(17) 0.0282(12) Uani 1 1 d . . .
C152 C 0.5978(4) 0.3514(2) 0.23482(17) 0.0423(13) Uani 1 1 d . . .
C153 C 0.6125(4) 0.3795(2) 0.1943(2) 0.0524(15) Uani 1 1 d . . .
H153 H 0.6786 0.4050 0.1905 0.063 Uiso 1 1 calc . . .
C154 C 0.5272(4) 0.3688(3) 0.15981(17) 0.0482(14) Uani 1 1 d . . .
C155 C 0.4317(5) 0.3330(3) 0.1669(2) 0.095(2) Uani 1 1 d . . .
H155 H 0.3728 0.3271 0.1450 0.114 Uiso 1 1 calc . . .
C156 C 0.4200(5) 0.3053(4) 0.2058(2) 0.113(3) Uani 1 1 d . . .
H156 H 0.3538 0.2799 0.2095 0.136 Uiso 1 1 calc . . .
C157 C 0.5000(4) 0.3135(3) 0.2384(2) 0.079(2) Uani 1 1 d . . .
H157 H 0.4897 0.2930 0.2642 0.095 Uiso 1 1 calc . . .
C158 C 0.5483(5) 0.4026(2) 0.11891(16) 0.0453(14) Uani 1 1 d . . .
C159 C 0.4795(5) 0.4405(3) 0.0574(2) 0.0584(17) Uani 1 1 d . . .
C160 C 0.6566(5) 0.4558(3) 0.07857(19) 0.0518(15) Uani 1 1 d . . .
S200 S 0.7460(4) -0.1869(3) 0.48868(18) 0.312(2) Uiso 1 1 d D . .
O200 O 0.6567(6) -0.1646(4) 0.4555(2) 0.229(3) Uiso 1 1 d D . .
C200 C 0.7982(11) -0.2603(4) 0.4828(4) 0.324(8) Uiso 1 1 d D . .
H20C H 0.8287 -0.2640 0.4549 0.486 Uiso 1 1 calc R . .
H20D H 0.7389 -0.2942 0.4843 0.486 Uiso 1 1 calc R . .
H20E H 0.8557 -0.2630 0.5060 0.486 Uiso 1 1 calc R . .
C201 C 0.7382(11) -0.1764(6) 0.5452(2) 0.321(8) Uiso 1 1 d D . .
H20F H 0.7294 -0.1326 0.5528 0.481 Uiso 1 1 calc R . .
H20G H 0.8056 -0.1871 0.5604 0.481 Uiso 1 1 calc R . .
H20H H 0.6754 -0.2036 0.5536 0.481 Uiso 1 1 calc R . .
S210 S 0.71465(13) 0.40554(8) 0.57173(6) 0.0805(5) Uiso 1 1 d D . .
O210 O 0.7573(5) 0.3604(3) 0.53649(18) 0.193(3) Uiso 1 1 d D . .
C210 C 0.8107(5) 0.4686(2) 0.5963(2) 0.107(2) Uiso 1 1 d D . .
H21A H 0.8777 0.4710 0.5814 0.161 Uiso 1 1 calc R . .
H21B H 0.8282 0.4610 0.6267 0.161 Uiso 1 1 calc R . .
H21C H 0.7786 0.5081 0.5944 0.161 Uiso 1 1 calc R . .
C211 C 0.6473(7) 0.3781(4) 0.6166(2) 0.171(4) Uiso 1 1 d D . .
H21D H 0.5768 0.3542 0.6064 0.256 Uiso 1 1 calc R . .
H21E H 0.6351 0.4139 0.6356 0.256 Uiso 1 1 calc R . .
H21F H 0.6929 0.3511 0.6325 0.256 Uiso 1 1 calc R . .
S220 S 0.9377(5) 0.5981(3) 0.0290(2) 0.208(3) Uiso 0.50 1 d PD A 1
O220 O 0.8374(4) 0.5560(2) 0.00216(17) 0.1323(18) Uiso 1 1 d D A 1
C220 C 1.0760(6) 0.6044(6) 0.0158(5) 0.315(8) Uiso 1 1 d D A 1
H22A H 1.0922 0.5638 0.0038 0.472 Uiso 1 1 calc R A 1
H22B H 1.1251 0.6172 0.0418 0.472 Uiso 1 1 calc R A 1
H22C H 1.0869 0.6358 -0.0056 0.472 Uiso 1 1 calc R A 1
C221 C 0.9242(12) 0.6744(5) 0.0516(6) 0.488(14) Uiso 1 1 d D A 1
H22D H 0.8536 0.6739 0.0639 0.732 Uiso 1 1 calc R A 1
H22E H 0.9281 0.7044 0.0291 0.732 Uiso 1 1 calc R A 1
H22F H 0.9836 0.6867 0.0743 0.732 Uiso 1 1 calc R A 1
S221 S 0.9262(8) 0.6179(5) -0.0093(4) 0.295(4) Uiso 0.50 1 d P B 2
S230 S 0.6958(5) 0.1738(3) 0.15208(18) 0.172(2) Uiso 0.50 1 d PD C 1
O230 O 0.7526(5) 0.2025(3) 0.1125(2) 0.199(3) Uiso 1 1 d D C 1
C230 C 0.7245(8) 0.2047(5) 0.2064(2) 0.210(5) Uiso 1 1 d D C 1
H23A H 0.8026 0.2198 0.2117 0.315 Uiso 1 1 calc R C 1
H23B H 0.7055 0.1717 0.2259 0.315 Uiso 1 1 calc R C 1
H23C H 0.6813 0.2395 0.2114 0.315 Uiso 1 1 calc R C 1
C231 C 0.5525(7) 0.1491(9) 0.1493(4) 0.402(11) Uiso 1 1 d D C 1
H23D H 0.5270 0.1313 0.1202 0.603 Uiso 1 1 calc R C 1
H23E H 0.5135 0.1852 0.1561 0.603 Uiso 1 1 calc R C 1
H23F H 0.5382 0.1174 0.1702 0.603 Uiso 1 1 calc R C 1
S231 S 0.6508(13) 0.2144(7) 0.1576(5) 0.401(8) Uiso 0.50 1 d P D 2
S240 S 1.3115(3) 0.1745(2) 0.28029(14) 0.1672(15) Uiso 0.70 1 d PD E 1
O240 O 1.4401(4) 0.1737(3) 0.27983(18) 0.151(2) Uiso 1 1 d D E 1
C240 C 1.2491(9) 0.2260(5) 0.3144(4) 0.294(7) Uiso 1 1 d D E 1
H24A H 1.2816 0.2692 0.3119 0.441 Uiso 1 1 calc R E 1
H24B H 1.2609 0.2147 0.3443 0.441 Uiso 1 1 calc R E 1
H24C H 1.1704 0.2224 0.3058 0.441 Uiso 1 1 calc R E 1
C241 C 1.2238(10) 0.1028(4) 0.2795(6) 0.395(11) Uiso 1 1 d D E 1
H24D H 1.2521 0.0707 0.2615 0.592 Uiso 1 1 calc R E 1
H24E H 1.1501 0.1091 0.2677 0.592 Uiso 1 1 calc R E 1
H24F H 1.2210 0.0892 0.3089 0.592 Uiso 1 1 calc R E 1
S241 S 1.3287(7) 0.1401(4) 0.3123(3) 0.144(3) Uiso 0.30 1 d P F 2
O300 O 0.5829(4) 0.7515(2) 0.38670(17) 0.1208(17) Uiso 1 1 d . . .
H300 H 0.5902 0.7753 0.4091 0.181 Uiso 1 1 calc R . .
C300 C 0.5286(8) 0.7798(5) 0.3533(3) 0.186(4) Uiso 1 1 d . . .
H30A H 0.5232 0.8236 0.3623 0.279 Uiso 1 1 calc R . .
H30B H 0.4550 0.7576 0.3465 0.279 Uiso 1 1 calc R . .
H30C H 0.5696 0.7782 0.3278 0.279 Uiso 1 1 calc R . .
O310 O 0.0240(9) 1.0772(6) 0.4566(4) 0.152(4) Uiso 0.50 1 d PD G -1
H310 H -0.0375 1.0873 0.4481 0.227 Uiso 0.50 1 calc PR G -1
C310 C 0.0153(10) 1.0445(5) 0.4964(4) 0.079(4) Uiso 0.50 1 d PD G -1
H31A H 0.0025 1.0741 0.5198 0.119 Uiso 0.50 1 calc PR G -1
H31B H 0.0835 1.0265 0.5037 0.119 Uiso 0.50 1 calc PR G -1
H31C H -0.0458 1.0109 0.4922 0.119 Uiso 0.50 1 calc PR G -1
O320 O 0.3037(7) 0.8827(4) 0.4673(3) 0.248(4) Uiso 1 1 d . H -1
H320 H 0.3036 0.8578 0.4872 0.372 Uiso 1 1 calc . I -1
C320 C 0.2088(8) 0.8625(5) 0.4350(3) 0.179(4) Uiso 1 1 d . H -1
H32A H 0.2020 0.8169 0.4294 0.269 Uiso 1 1 calc R H -1
H32B H 0.2204 0.8829 0.4082 0.269 Uiso 1 1 calc R H -1
H32C H 0.1416 0.8744 0.4462 0.269 Uiso 1 1 calc R H -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
C32 C1 C47 102.0(4) y
C32 C1 C2 113.4(4) y
C47 C1 C2 114.5(4) y
C32 C1 C22 113.1(4) y
C47 C1 C22 113.6(4) y
C2 C1 C22 100.8(4) y
C15 N1 C14 108.1(4) y
C3 C2 C7 123.1(6) y
C3 C2 C1 130.6(5) y
C7 C2 C1 106.3(5) y
C16 N2 C14 113.1(4) y
C2 C3 C4 120.1(5) y
C16 N3 C15 121.0(4) y
C3 C4 C5 120.0(5) y
C3 C4 C8 122.1(6) y
C5 C4 C8 117.8(6) y
C6 C5 C4 120.8(6) y
C5 C6 C7 119.5(5) y
C31 N6 C29 111.7(6) y
C17 C7 C6 131.1(6) y
C17 C7 C2 112.5(5) y
C6 C7 C2 116.4(6) y
C30 N7 C29 116.8(6) y
C9 C8 C13 122.3(6) y
C9 C8 C4 120.1(7) y
C13 C8 C4 117.5(6) y
C30 N8 C31 112.5(6) y
C8 C9 C10 118.7(6) y
C11 C10 C9 118.7(7) y
C10 C11 C12 125.2(7) y
C13 C12 C11 115.7(7) y
C13 C12 C14 119.8(6) y
C11 C12 C14 124.5(6) y
C12 C13 C8 119.3(6) y
N2 C14 N1 133.4(5) y
N2 C14 C12 113.3(5) y
N1 C14 C12 113.4(5) y
N1 C15 N3 124.4(4) y
N1 C15 N4 110.6(5) y
N3 C15 N4 124.9(5) y
N5 C16 N2 123.9(5) y
N5 C16 N3 115.9(5) y
N2 C16 N3 120.0(4) y
C18 C17 C22 127.8(6) y
C18 C17 C7 124.8(6) y
C22 C17 C7 107.3(5) y
C17 C18 C19 111.5(6) y
C18 C19 C20 124.7(5) y
C21 C20 C23 123.4(6) y
C21 C20 C19 114.6(6) y
C23 C20 C19 121.9(6) y
C22 C21 C20 119.5(6) y
C21 C22 C17 121.7(5) y
C21 C22 C1 125.2(5) y
C17 C22 C1 112.9(5) y
C28 C23 C24 119.2(7) y
C28 C23 C20 121.0(6) y
C24 C23 C20 119.6(7) y
C25 C24 C23 119.4(7) y
C24 C25 C26 125.0(7) y
C25 C26 C27 115.0(6) y
C28 C27 C26 119.0(7) y
C28 C27 C29 124.2(6) y
C26 C27 C29 116.7(6) y
C23 C28 C27 121.9(6) y
N6 C29 N7 123.3(7) y
N6 C29 C27 118.3(6) y
N7 C29 C27 118.2(6) y
N10 C30 N8 121.2(7) y
N10 C30 N7 114.4(7) y
N8 C30 N7 124.0(7) y
N6 C31 N8 131.5(6) y
N6 C31 N9 116.8(6) y
N8 C31 N9 111.7(7) y
C48 C47 C52 120.6(5) y
C48 C47 C1 112.2(5) y
C52 C47 C1 126.8(5) y
C47 C48 C37 107.6(5) y
C47 C48 C49 122.0(5) y
C37 C48 C49 130.4(5) y
C50 C49 C48 117.6(5) y
C49 C50 C51 124.2(5) y
C47 C52 C51 118.0(5) y
C50 C51 C52 117.2(5) y
C50 C51 C53 121.4(5) y
C52 C51 C53 121.1(5) y
C54 C53 C58 118.7(5) y
C54 C53 C51 122.7(4) y
C58 C53 C51 118.6(5) y
C53 C54 C55 122.3(5) y
C56 C55 C54 116.2(5) y
C56 C55 C59 122.7(5) y
C54 C55 C59 120.9(5) y
C57 C56 C55 121.6(5) y
C58 C57 C56 120.1(5) y
C57 C58 C53 120.9(5) y
N12 C59 N11 133.0(4) y
N12 C59 C55 113.2(4) y
N11 C59 C55 113.5(4) y
C61 N11 C59 107.9(3) y
N11 C61 N14 111.3(3) y
N11 C61 N13 125.3(3) y
N14 C61 N13 123.4(4) y
C60 N13 C61 119.8(4) y
N15 C60 N12 124.4(4) y
N15 C60 N13 115.6(4) y
N12 C60 N13 120.0(4) y
C59 N12 C60 113.6(4) y
C48 C37 C36 132.3(6) y
C48 C37 C32 110.2(5) y
C36 C37 C32 117.5(5) y
C33 C32 C37 121.0(5) y
C33 C32 C1 131.0(5) y
C37 C32 C1 108.0(5) y
C32 C33 C34 118.7(6) y
C36 C35 C34 122.6(7) y
C35 C36 C37 121.4(7) y
C35 C34 C38 120.9(6) y
C35 C34 C33 118.7(6) y
C38 C34 C33 120.5(7) y
C39 C38 C43 120.0 y
C39 C38 C34 119.8(4) y
C43 C38 C34 118.2(4) y
C40 C39 C38 120.0 y
C39 C40 C41 120.0 y
C42 C41 C40 120.0 y
C43 C42 C41 120.0 y
C43 C42 C44 122.2 y
C41 C42 C44 117.8 y
C42 C43 C38 120.0 y
N18 C44 C42 110.1 y
N18 C44 N16 134.7 y
C42 C44 N16 115.2 y
C45 N16 C44 106.9 y
N17 C45 N16 124.7 y
N17 C45 N19 124.7 y
N16 C45 N19 110.6 y
C46 N17 C45 121.6 y
N20 C46 N18 125.7(4) y
N20 C46 N17 114.9(3) y
N18 C46 N17 119.5 y
C46 N18 C44 112.6 y
C131 C100 C101 115.4(4) y
C131 C100 C151 101.5(4) y
C101 C100 C151 110.6(4) y
C131 C100 C117 114.1(4) y
C101 C100 C117 100.3(3) y
C151 C100 C117 115.5(3) y
C113 N100 C115 115.8(6) y
C102 C101 C106 120.1(4) y
C102 C101 C100 128.1(4) y
C106 C101 C100 111.7(4) y
C113 N101 C114 118.6(5) y
C101 C102 C103 121.3(5) y
C114 N102 C115 117.5(5) y
C104 C103 C102 116.6(4) y
C104 C103 C107 122.9(5) y
C102 C103 C107 120.4(5) y
C103 C104 C105 124.6(5) y
C106 C105 C104 114.4(4) y
C128 N105 C129 111.6(4) y
C105 C106 C101 122.9(4) y
C105 C106 C116 130.8(4) y
C101 C106 C116 106.3(4) y
C130 N106 C128 113.9(4) y
C112 C107 C108 115.5(5) y
C112 C107 C103 121.0(5) y
C108 C107 C103 123.5(5) y
C129 N107 C130 112.6(5) y
C107 C108 C109 123.9(6) y
C110 C109 C108 117.1(6) y
C110 C109 C113 120.4(6) y
C108 C109 C113 122.2(6) y
C111 C110 C109 120.1(6) y
C160 N110 C158 112.6(4) y
C110 C111 C112 121.6(6) y
C158 N111 C159 112.1(5) y
C107 C112 C111 121.5(6) y
C160 N112 C159 110.6(5) y
N100 C113 N101 123.2(6) y
N100 C113 C109 117.2(6) y
N101 C113 C109 119.3(5) y
N104 C114 N102 119.1(6) y
N104 C114 N101 120.0(5) y
N102 C114 N101 120.7(6) y
N103 C115 N100 116.8(7) y
N103 C115 N102 119.8(6) y
N100 C115 N102 123.2(5) y
C143 N115 C145 112.1(5) y
C117 C116 C121 118.6(4) y
C117 C116 C106 110.1(4) y
C121 C116 C106 131.3(4) y
C145 N116 C144 110.1(5) y
C116 C117 C118 122.8(4) y
C116 C117 C100 111.6(4) y
C118 C117 C100 125.4(4) y
C144 N117 C143 112.8(5) y
C119 C118 C117 117.5(4) y
C118 C119 C120 119.0(4) y
C118 C119 C122 121.9(4) y
C120 C119 C122 119.0(4) y
C121 C120 C119 121.4(4) y
C120 C121 C116 120.7(5) y
C123 C122 C127 117.7(4) y
C123 C122 C119 121.3(5) y
C127 C122 C119 120.7(4) y
C124 C123 C122 121.9(5) y
C125 C124 C123 121.0(5) y
C124 C125 C126 119.0(5) y
C127 C126 C125 119.4(5) y
C127 C126 C128 120.2(4) y
C125 C126 C128 120.0(5) y
C126 C127 C122 120.5(4) y
N106 C128 N105 126.8(5) y
N106 C128 C126 116.8(4) y
N105 C128 C126 116.4(5) y
N107 C129 N105 127.5(5) y
N107 C129 N109 118.7(5) y
N105 C129 N109 113.7(5) y
N106 C130 N107 127.1(5) y
N106 C130 N108 117.6(5) y
N107 C130 N108 115.3(5) y
C132 C131 C136 121.6(4) y
C132 C131 C100 128.7(5) y
C136 C131 C100 109.5(4) y
C131 C132 C133 119.2(5) y
C134 C133 C132 118.4(4) y
C134 C133 C137 119.3(5) y
C132 C133 C137 122.3(4) y
C133 C134 C135 122.3(4) y
C136 C135 C134 117.6(4) y
C135 C136 C131 120.7(4) y
C135 C136 C146 129.6(5) y
C131 C136 C146 109.7(4) y
C142 C137 C138 119.7(4) y
C142 C137 C133 121.8(4) y
C138 C137 C133 118.5(4) y
C139 C138 C137 122.2(5) y
C138 C139 C140 117.0(5) y
C141 C140 C139 121.8(5) y
C140 C141 C142 120.6(5) y
C140 C141 C143 119.1(5) y
C142 C141 C143 120.1(5) y
C137 C142 C141 118.7(4) y
N115 C143 N117 126.4(5) y
N115 C143 C141 119.5(5) y
N117 C143 C141 114.1(5) y
N117 C144 N119 116.2(6) y
N117 C144 N116 128.8(6) y
N119 C144 N116 115.0(6) y
N115 C145 N116 129.6(6) y
N115 C145 N118 115.8(6) y
N116 C145 N118 114.6(6) y
C151 C146 C147 120.6(4) y
C151 C146 C136 107.9(4) y
C147 C146 C136 131.1(5) y
C146 C147 C148 118.6(5) y
C149 C148 C147 122.1(4) y
C148 C149 C150 118.9(4) y
C148 C149 C152 119.5(5) y
C150 C149 C152 121.6(5) y
C151 C150 C149 117.0(4) y
C150 C151 C146 122.5(4) y
C150 C151 C100 126.0(4) y
C146 C151 C100 111.4(4) y
C157 C152 C153 117.7(5) y
C157 C152 C149 122.7(5) y
C153 C152 C149 119.6(5) y
C154 C153 C152 119.9(4) y
C155 C154 C153 118.2(5) y
C155 C154 C158 125.5(5) y
C153 C154 C158 116.1(5) y
C154 C155 C156 121.0(5) y
C157 C156 C155 121.8(5) y
C156 C157 C152 121.3(5) y
N110 C158 N111 126.9(5) y
N110 C158 C154 118.9(5) y
N111 C158 C154 114.2(5) y
N112 C159 N113 117.4(6) y
N112 C159 N111 126.5(5) y
N113 C159 N111 116.0(6) y
N110 C160 N112 131.1(5) y
N110 C160 N114 116.3(5) y
N112 C160 N114 112.5(6) y
O200 S200 C200 123.5(5) y
O200 S200 C201 121.3(5) y
C200 S200 C201 103.2(5) y
O210 S210 C211 123.4(4) y
O210 S210 C210 117.1(3) y
C211 S210 C210 102.0(3) y
O220 S220 C220 125.2(5) y
O220 S220 C221 121.6(5) y
C220 S220 C221 103.4(5) y
O230 S230 C230 124.1(5) y
O230 S230 C231 122.1(5) y
C230 S230 C231 102.3(5) y
O240 S240 C240 124.4(4) y
O240 S240 C241 120.0(5) y
C240 S240 C241 103.1(5) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C32 1.470(7) y
C1 C47 1.482(6) y
C1 C2 1.554(7) y
C1 C22 1.584(6) y
N1 C15 1.388(9) y
N1 C14 1.390(4) y
C2 C3 1.361(7) y
C2 C7 1.466(7) y
N2 C16 1.378(9) y
N2 C14 1.380(4) y
C3 C4 1.398(7) y
N3 C16 1.382(9) y
N3 C15 1.392(9) y
C4 C5 1.432(8) y
C4 C8 1.475(7) y
N4 C15 1.397(10) y
C5 C6 1.416(8) y
N5 C16 1.262(5) y
C6 C7 1.450(8) y
N6 C31 1.307(8) y
N6 C29 1.325(6) y
C7 C17 1.446(7) y
N7 C30 1.331(8) y
N7 C29 1.375(7) y
C8 C9 1.394(8) y
C8 C13 1.438(8) y
N8 C30 1.309(7) y
N8 C31 1.328(7) y
C9 C10 1.445(8) y
N9 C31 1.419(7) y
C10 C11 1.365(9) y
N10 C30 1.292(7) y
C11 C12 1.442(9) y
C12 C13 1.438(8) y
C12 C14 1.487(8) y
C17 C18 1.343(7) y
C17 C22 1.370(7) y
C18 C19 1.410(8) y
C19 C20 1.469(8) y
C20 C21 1.449(7) y
C20 C23 1.469(8) y
C21 C22 1.302(7) y
C23 C28 1.356(8) y
C23 C24 1.415(8) y
C24 C25 1.314(9) y
C25 C26 1.413(9) y
C26 C27 1.448(8) y
C27 C28 1.400(8) y
C27 C29 1.493(8) y
C47 C48 1.368(6) y
C47 C52 1.425(7) y
C48 C37 1.387(7) y
C48 C49 1.419(7) y
C49 C50 1.358(7) y
C50 C51 1.412(7) y
C52 C51 1.460(6) y
C51 C53 1.479(7) y
C53 C54 1.374(6) y
C53 C58 1.377(6) y
C54 C55 1.420(6) y
C55 C56 1.399(6) y
C55 C59 1.483(6) y
C56 C57 1.375(7) y
C57 C58 1.374(7) y
C59 N12 1.379(4) y
C59 N11 1.389(3) y
N11 C61 1.385(4) y
C61 N14 1.395(4) y
C61 N13 1.399(4) y
N13 C60 1.388(4) y
C60 N15 1.269(4) y
C60 N12 1.382(4) y
C37 C36 1.424(8) y
C37 C32 1.432(7) y
C32 C33 1.406(7) y
C33 C34 1.458(8) y
C35 C36 1.355(8) y
C35 C34 1.381(9) y
C34 C38 1.426(7) y
C38 C39 1.3900 y
C38 C43 1.3900 y
C39 C40 1.3900 y
C40 C41 1.3900 y
C41 C42 1.3900 y
C42 C43 1.3900 y
C42 C44 1.3903 y
C44 N18 1.3847 y
C44 N16 1.3936 y
N16 C45 1.3914 y
C45 N17 1.3912 y
C45 N19 1.4001 y
N17 C46 1.3853 y
C46 N20 1.260(4) y
C46 N18 1.3825 y
C100 C131 1.504(6) y
C100 C101 1.526(6) y
C100 C151 1.539(6) y
C100 C117 1.566(6) y
N100 C113 1.340(6) y
N100 C115 1.372(7) y
C101 C102 1.343(6) y
C101 C106 1.406(6) y
N101 C113 1.351(7) y
N101 C114 1.376(7) y
C102 C103 1.393(6) y
N102 C114 1.333(6) y
N102 C115 1.378(7) y
C103 C104 1.379(6) y
C103 C107 1.498(7) y
N103 C115 1.343(6) y
C104 C105 1.427(7) y
N104 C114 1.288(7) y
C105 C106 1.355(6) y
N105 C128 1.349(5) y
N105 C129 1.352(6) y
C106 C116 1.521(6) y
N106 C130 1.307(6) y
N106 C128 1.327(5) y
C107 C112 1.339(7) y
C107 C108 1.375(7) y
N107 C129 1.323(6) y
N107 C130 1.353(6) y
C108 C109 1.394(7) y
N108 C130 1.367(6) y
C109 C110 1.361(8) y
C109 C113 1.429(8) y
N109 C129 1.364(6) y
C110 C111 1.317(8) y
N110 C160 1.271(6) y
N110 C158 1.326(6) y
C111 C112 1.395(7) y
N111 C158 1.336(6) y
N111 C159 1.365(7) y
N112 C160 1.333(6) y
N112 C159 1.333(6) y
N113 C159 1.359(6) y
N114 C160 1.359(6) y
N115 C143 1.328(6) y
N115 C145 1.348(7) y
C116 C117 1.327(5) y
C116 C121 1.399(6) y
N116 C145 1.352(7) y
N116 C144 1.380(7) y
C117 C118 1.401(6) y
N117 C144 1.296(6) y
N117 C143 1.399(6) y
C118 C119 1.382(5) y
N118 C145 1.356(7) y
C119 C120 1.400(6) y
C119 C122 1.504(6) y
N119 C144 1.335(6) y
C120 C121 1.319(6) y
C122 C123 1.381(6) y
C122 C127 1.411(6) y
C123 C124 1.368(6) y
C124 C125 1.368(7) y
C125 C126 1.420(6) y
C126 C127 1.392(6) y
C126 C128 1.496(6) y
C131 C132 1.365(6) y
C131 C136 1.433(6) y
C132 C133 1.415(6) y
C133 C134 1.409(6) y
C133 C137 1.474(6) y
C134 C135 1.423(6) y
C135 C136 1.359(6) y
C136 C146 1.445(6) y
C137 C142 1.381(6) y
C137 C138 1.411(6) y
C138 C139 1.378(6) y
C139 C140 1.420(7) y
C140 C141 1.358(6) y
C141 C142 1.420(6) y
C141 C143 1.482(6) y
C146 C151 1.392(6) y
C146 C147 1.398(6) y
C147 C148 1.404(7) y
C148 C149 1.390(6) y
C149 C150 1.473(6) y
C149 C152 1.483(6) y
C150 C151 1.390(6) y
C152 C157 1.381(6) y
C152 C153 1.431(6) y
C153 C154 1.418(7) y
C154 C155 1.361(7) y
C154 C158 1.513(7) y
C155 C156 1.376(8) y
C156 C157 1.334(7) y
S200 O200 1.565(9) y
S200 C200 1.759(12) y
S200 C201 1.760(8) y
S210 O210 1.573(4) y
S210 C211 1.761(4) y
S210 C210 1.775(4) y
S220 O220 1.581(4) y
S220 C220 1.763(4) y
S220 C221 1.765(4) y
S230 O230 1.571(4) y
S230 C230 1.761(4) y
S230 C231 1.765(4) y
S240 O240 1.573(4) y
S240 C240 1.757(4) y
S240 C241 1.762(4) y
O300 C300 1.382(9) y
O310 C310 1.450(5) y
O320 C320 1.476(10) 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
N4 H4A N102 0.87 2.43 3.247(9) 157.5 1_565
N5 H5B O310 0.87 2.05 2.836(14) 150.0 .
N9 H9A N111 0.87 2.47 3.328(6) 169.7 1_655
N9 H9B N18 0.87 2.01 2.851(13) 161.4 2_765
N10 H10A O230 0.87 2.27 3.123(9) 165.0 .
N10 H10B N110 0.87 2.27 3.088(6) 155.8 .
N14 H14A N106 0.87 2.10 2.965(5) 174.4 .
N14 H14B O210 0.87 2.50 3.364(8) 173.8 2_766
N15 H15B N13 0.87 2.26 3.110(6) 166.1 2_766
N15 H15A O210 0.87 2.01 2.793(8) 148.5 .
N20 H20B O230 0.87 2.30 2.967(9) 133.2 2_765
N20 H20A N8 0.87 2.77 3.200(8) 111.8 2_765
N103 H10D O200 0.87 1.99 2.843(9) 165.4 .
N103 H10C N107 0.87 2.34 3.121(6) 149.1 1_545
N104 H10F N116 0.87 2.11 2.933(7) 157.9 1_455
N104 H10E O320 0.87 2.67 3.412(10) 144.4 2_666
N108 H10G N11 0.87 2.21 3.010(5) 152.2 .
N108 H10H O300 0.87 2.06 2.909(7) 165.0 .
N109 H10I N100 0.87 2.12 2.977(6) 169.9 1_565
N109 H10J N2 0.87 2.18 2.975(6) 152.5 1_655
N113 H11A N112 0.87 2.23 3.096(6) 177.0 2_665
N113 H11B O220 0.87 2.25 2.867(6) 128.0 2_665
N114 H11C N7 0.87 2.26 3.105(6) 165.2 .
N114 H11D O220 0.87 2.03 2.864(7) 161.8 .
N118 H11E O240 0.87 2.01 2.836(8) 159.1 .
N119 H11G O210 0.87 1.83 2.614(6) 149.3 1_655
O300 H300 O200 0.83 1.93 2.729(9) 160.8 1_565
