#------------------------------------------------------------------------------
#$Date: 2017-09-27 16:12:17 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/57/7105782.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_7105782
loop_
_publ_author_name
'Philip Young'
'Jack Clegg'
'Mohan Bhadbhade'
'Katrina Jolliffe'
_publ_section_title
;
 Hybrid Cyclic Peptide-Thiourea Cages for Anion Recognition
;
_journal_name_full               Chem.Commun.
_journal_page_first              463
_journal_paper_doi               10.1039/c0cc02223c
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_moiety
;
2(C36 H51 N13 O6 S3), 2(C2 H F3 O2), 1.25(H2 O), 3.75(C H4 O)
;
_chemical_formula_sum            'C79.75 H121.5 F6 N26 O21 S6'
_chemical_formula_weight         2086.89
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 113.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.302(4)
_cell_length_b                   15.233(3)
_cell_length_c                   21.662(4)
_cell_measurement_reflns_used    5979
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.50
_cell_volume                     5234(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BLU-ICE (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 'ADSC Q210'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  Si<111>
_diffrn_radiation_source         'Australian Synchrotron BM'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.65256
_diffrn_reflns_av_R_equivalents  0.1995
_diffrn_reflns_av_sigmaI/netI    0.3482
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56007
_diffrn_reflns_theta_full        21.25
_diffrn_reflns_theta_max         21.25
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_extinction_coef       0.0087(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1258
_refine_ls_number_reflns         14942
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      0.775
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0978
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.3028
_reflns_number_gt                7088
_reflns_number_total             14942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02223C.TXT
_cod_data_source_block           py34inp1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5234.3(22)
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C79.75 H121.50 F6 N26 O21 S6'
_cod_database_code               7105782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
N1A N 0.6025(6) 0.5756(8) 0.9114(6) 0.070(3) Uani 1 1 d DU . .
C11A C 0.6025(9) 0.6337(11) 0.9647(7) 0.080(4) Uani 1 1 d . . .
H11A H 0.6058 0.6950 0.9509 0.096 Uiso 1 1 calc R . .
H11B H 0.6539 0.6220 1.0057 0.096 Uiso 1 1 calc R . .
C12A C 0.5244(11) 0.6250(12) 0.9829(8) 0.097(5) Uani 1 1 d . . .
H12C H 0.5176 0.5626 0.9925 0.116 Uiso 1 1 calc R . .
H12D H 0.5350 0.6589 1.0245 0.116 Uiso 1 1 calc R . .
N13A N 0.4466(7) 0.6555(9) 0.9307(6) 0.075(3) Uani 1 1 d . . .
H13A H 0.4146 0.6168 0.9016 0.090 Uiso 1 1 calc R . .
C14A C 0.4203(9) 0.7390(9) 0.9240(7) 0.067(4) Uani 1 1 d . . .
S15A S 0.4753(3) 0.8165(3) 0.9810(2) 0.1177(19) Uani 1 1 d . . .
N16A N 0.3480(6) 0.7555(7) 0.8702(5) 0.062(3) Uani 1 1 d . . .
H16A H 0.3288 0.7148 0.8389 0.074 Uiso 1 1 calc R . .
C17A C 0.2990(8) 0.8374(8) 0.8607(7) 0.062(4) Uani 1 1 d . . .
H17A H 0.3346 0.8834 0.8911 0.074 Uiso 1 1 calc R . .
H17B H 0.2498 0.8272 0.8722 0.074 Uiso 1 1 calc R . .
C18A C 0.2681(7) 0.8692(9) 0.7863(7) 0.063(4) Uani 1 1 d . . .
H18A H 0.2414 0.8190 0.7563 0.075 Uiso 1 1 calc R . .
H18B H 0.2242 0.9145 0.7784 0.075 Uiso 1 1 calc R . .
C19A C 0.3369(8) 0.9070(8) 0.7664(7) 0.065(4) Uani 1 1 d . . .
H19A H 0.3556 0.9636 0.7901 0.078 Uiso 1 1 calc R . .
H19B H 0.3858 0.8667 0.7830 0.078 Uiso 1 1 calc R . .
C21A C 0.6708(8) 0.6024(10) 0.8829(8) 0.080(4) Uani 1 1 d . . .
H21A H 0.6614 0.5664 0.8425 0.096 Uiso 1 1 calc R . .
H21B H 0.6614 0.6645 0.8684 0.096 Uiso 1 1 calc R . .
C22A C 0.7550(10) 0.5926(14) 0.9281(9) 0.106(6) Uani 1 1 d . . .
H22C H 0.7680 0.5297 0.9384 0.128 Uiso 1 1 calc R . .
H22D H 0.7645 0.6237 0.9707 0.128 Uiso 1 1 calc R . .
N23A N 0.8135(8) 0.6316(10) 0.8958(7) 0.097(4) Uani 1 1 d . . .
H23A H 0.8372 0.5948 0.8773 0.117 Uiso 1 1 calc R . .
C24A C 0.8302(9) 0.7163(10) 0.8944(8) 0.080(5) Uani 1 1 d . . .
S25A S 0.8081(3) 0.7929(4) 0.9452(2) 0.1039(15) Uani 1 1 d . . .
N26A N 0.8739(8) 0.7380(9) 0.8595(8) 0.103(5) Uani 1 1 d . . .
H26A H 0.8965 0.6931 0.8471 0.124 Uiso 1 1 calc R . .
C27A C 0.8931(9) 0.8272(13) 0.8361(8) 0.098(6) Uani 1 1 d . . .
H71A H 0.8921 0.8726 0.8685 0.117 Uiso 1 1 calc R . .
H71B H 0.9510 0.8255 0.8375 0.117 Uiso 1 1 calc R . .
C28A C 0.8365(9) 0.8533(11) 0.7699(9) 0.088(5) Uani 1 1 d . . .
H28A H 0.8600 0.9070 0.7582 0.105 Uiso 1 1 calc R . .
H28B H 0.8376 0.8069 0.7383 0.105 Uiso 1 1 calc R . .
C29A C 0.7506(7) 0.8706(11) 0.7565(9) 0.095(6) Uani 1 1 d . . .
H29A H 0.7489 0.9190 0.7864 0.114 Uiso 1 1 calc R . .
H29B H 0.7272 0.8179 0.7696 0.114 Uiso 1 1 calc R . .
C31A C 0.6079(9) 0.4834(10) 0.9293(7) 0.084(4) Uani 1 1 d U . .
H31C H 0.5624 0.4708 0.9448 0.100 Uiso 1 1 calc R . .
H31D H 0.6621 0.4742 0.9683 0.100 Uiso 1 1 calc R . .
C32A C 0.6020(9) 0.4145(9) 0.8755(7) 0.086(5) Uani 1 1 d . . .
H32C H 0.6504 0.4223 0.8625 0.103 Uiso 1 1 calc R . .
H32D H 0.6063 0.3552 0.8951 0.103 Uiso 1 1 calc R . .
N33A N 0.5245(6) 0.4205(7) 0.8157(5) 0.063(3) Uani 1 1 d . . .
H33A H 0.4778 0.4334 0.8207 0.076 Uiso 1 1 calc R . .
C34A C 0.5198(6) 0.4068(7) 0.7497(6) 0.042(3) Uani 1 1 d . . .
S35A S 0.60581(16) 0.3895(2) 0.73209(18) 0.0641(10) Uani 1 1 d . . .
N36A N 0.4426(5) 0.4094(5) 0.7021(5) 0.042(2) Uani 1 1 d . . .
H36A H 0.4005 0.4094 0.7150 0.051 Uiso 1 1 calc R . .
C37A C 0.4218(6) 0.4123(7) 0.6301(6) 0.041(3) Uani 1 1 d . . .
H37A H 0.3644 0.3884 0.6056 0.049 Uiso 1 1 calc R . .
H37B H 0.4617 0.3747 0.6197 0.049 Uiso 1 1 calc R . .
C38A C 0.4255(6) 0.5061(6) 0.6054(6) 0.041(3) Uani 1 1 d . . .
H38A H 0.3886 0.5442 0.6190 0.049 Uiso 1 1 calc R . .
H38B H 0.4839 0.5283 0.6282 0.049 Uiso 1 1 calc R . .
C39A C 0.3988(5) 0.5140(6) 0.5295(6) 0.041(3) Uani 1 1 d . . .
H39A H 0.3434 0.4852 0.5061 0.049 Uiso 1 1 calc R . .
H39B H 0.4403 0.4830 0.5163 0.049 Uiso 1 1 calc R . .
C41A C 0.3131(6) 0.9226(7) 0.6915(6) 0.041(3) Uani 1 1 d . . .
H41A H 0.2580 0.9542 0.6706 0.049 Uiso 1 1 calc R . .
C42A C 0.3831(6) 0.9732(6) 0.6813(5) 0.040(3) Uani 1 1 d . . .
N43A N 0.4536(4) 0.9454(5) 0.6843(4) 0.037(2) Uani 1 1 d . . .
C44A C 0.4955(6) 1.0205(6) 0.6723(6) 0.048(3) Uani 1 1 d . . .
C45A C 0.4453(6) 1.0893(6) 0.6622(6) 0.048(3) Uani 1 1 d . . .
O46A O 0.3719(4) 1.0628(5) 0.6697(4) 0.0479(19) Uani 1 1 d . . .
C47A C 0.4527(7) 1.1856(7) 0.6508(7) 0.061(4) Uani 1 1 d . . .
H47A H 0.4412 1.2193 0.6847 0.092 Uiso 1 1 calc R . .
H47B H 0.4119 1.2017 0.6058 0.092 Uiso 1 1 calc R . .
H47C H 0.5099 1.1986 0.6545 0.092 Uiso 1 1 calc R . .
C48A C 0.5815(7) 1.0121(7) 0.6724(7) 0.054(3) Uani 1 1 d . . .
N49A N 0.6081(5) 0.9283(6) 0.6826(6) 0.066(3) Uani 1 1 d . . .
H49A H 0.5748 0.8895 0.6898 0.079 Uiso 1 1 calc R . .
O50A O 0.6248(4) 1.0744(5) 0.6676(5) 0.071(3) Uani 1 1 d . . .
C51A C 0.6903(7) 0.8953(9) 0.6828(8) 0.069(4) Uani 1 1 d U . .
H51A H 0.7169 0.9429 0.6661 0.083 Uiso 1 1 calc R . .
C52A C 0.6665(6) 0.8194(7) 0.6330(6) 0.050(3) Uani 1 1 d U . .
N53A N 0.5946(5) 0.7793(6) 0.6064(6) 0.063(3) Uani 1 1 d . . .
C54A C 0.6087(6) 0.7103(6) 0.5690(7) 0.047(3) Uani 1 1 d . . .
C55A C 0.6883(7) 0.7129(7) 0.5709(6) 0.051(3) Uani 1 1 d U . .
O56A O 0.7261(4) 0.7857(5) 0.6133(5) 0.072(3) Uani 1 1 d . . .
C57A C 0.7408(6) 0.6559(8) 0.5443(7) 0.059(3) Uani 1 1 d . . .
H57A H 0.7824 0.6227 0.5816 0.088 Uiso 1 1 calc R . .
H57B H 0.7700 0.6933 0.5237 0.088 Uiso 1 1 calc R . .
H57C H 0.7037 0.6149 0.5105 0.088 Uiso 1 1 calc R . .
C58A C 0.5419(6) 0.6523(7) 0.5302(6) 0.049(3) Uani 1 1 d U . .
N59A N 0.4695(4) 0.6609(5) 0.5404(4) 0.040(2) Uani 1 1 d . . .
H59A H 0.4697 0.6998 0.5705 0.047 Uiso 1 1 calc R . .
O60A O 0.5474(4) 0.5954(5) 0.4884(4) 0.057(2) Uani 1 1 d . . .
C61A C 0.3926(5) 0.6121(6) 0.5067(6) 0.036(2) Uani 1 1 d . . .
H61A H 0.3763 0.6147 0.4569 0.043 Uiso 1 1 calc R . .
C62A C 0.3268(5) 0.6570(7) 0.5237(5) 0.036(2) Uani 1 1 d . . .
N63A N 0.3366(4) 0.7139(5) 0.5729(4) 0.034(2) Uani 1 1 d . . .
C64A C 0.2555(5) 0.7296(5) 0.5713(5) 0.027(2) Uani 1 1 d . . .
C65A C 0.2005(5) 0.6822(6) 0.5204(5) 0.032(2) Uani 1 1 d U . .
O66A O 0.2452(3) 0.6351(4) 0.4893(3) 0.0333(16) Uani 1 1 d . . .
C67A C 0.1076(5) 0.6757(7) 0.4908(5) 0.034(2) Uani 1 1 d . . .
H67A H 0.0906 0.6201 0.5046 0.051 Uiso 1 1 calc R . .
H67B H 0.0868 0.6777 0.4416 0.051 Uiso 1 1 calc R . .
H67C H 0.0839 0.7248 0.5067 0.051 Uiso 1 1 calc R . .
C68A C 0.2398(5) 0.7972(6) 0.6165(5) 0.033(2) Uani 1 1 d . . .
N69A N 0.3110(4) 0.8386(5) 0.6564(4) 0.040(2) Uani 1 1 d . . .
H69A H 0.3595 0.8142 0.6621 0.048 Uiso 1 1 calc R . .
O70A O 0.1705(3) 0.8108(4) 0.6172(3) 0.0336(16) Uani 1 1 d . . .
N1B N 0.1092(6) 0.4966(8) 0.9057(5) 0.076(4) Uani 1 1 d D . .
C11B C 0.0256(8) 0.5101(11) 0.9135(9) 0.085(5) Uani 1 1 d . . .
H11C H 0.0258 0.5699 0.9313 0.102 Uiso 1 1 calc R . .
H11D H -0.0207 0.5077 0.8681 0.102 Uiso 1 1 calc R . .
C12B C 0.0054(8) 0.4456(12) 0.9584(8) 0.077(4) Uani 1 1 d . . .
H12A H 0.0508 0.4500 1.0041 0.092 Uiso 1 1 calc R . .
H12B H -0.0473 0.4656 0.9617 0.092 Uiso 1 1 calc R . .
N13B N -0.0046(8) 0.3560(12) 0.9402(8) 0.111(5) Uani 1 1 d . . .
H13B H 0.0400 0.3246 0.9447 0.133 Uiso 1 1 calc R . .
C14B C -0.0814(8) 0.3173(12) 0.9161(8) 0.083(5) Uani 1 1 d . . .
S15B S -0.1706(3) 0.3652(4) 0.9054(3) 0.126(2) Uani 1 1 d . . .
N16B N -0.0748(8) 0.2263(10) 0.9048(7) 0.091(3) Uani 1 1 d U . .
H16C H -0.0239 0.2048 0.9152 0.109 Uiso 1 1 calc R . .
C17B C -0.1447(9) 0.1666(12) 0.8778(8) 0.093(4) Uani 1 1 d U . .
H17C H -0.1945 0.1942 0.8814 0.111 Uiso 1 1 calc R . .
H17D H -0.1311 0.1130 0.9060 0.111 Uiso 1 1 calc R . .
C18B C -0.1688(9) 0.1388(11) 0.8036(8) 0.081(4) Uani 1 1 d U . .
H18C H -0.1187 0.1120 0.7999 0.097 Uiso 1 1 calc R . .
H18D H -0.2128 0.0929 0.7922 0.097 Uiso 1 1 calc R . .
C19B C -0.2007(9) 0.2112(8) 0.7519(6) 0.064(4) Uani 1 1 d . . .
H19C H -0.1641 0.2634 0.7687 0.077 Uiso 1 1 calc R . .
H19D H -0.2583 0.2277 0.7467 0.077 Uiso 1 1 calc R . .
C21B C 0.1144(8) 0.5450(9) 0.8459(7) 0.067(4) Uani 1 1 d . . .
H21C H 0.1659 0.5254 0.8406 0.081 Uiso 1 1 calc R . .
H21D H 0.0655 0.5272 0.8048 0.081 Uiso 1 1 calc R . .
C22B C 0.1157(8) 0.6383(10) 0.8495(6) 0.072(4) Uani 1 1 d . . .
H22A H 0.1681 0.6576 0.8869 0.086 Uiso 1 1 calc R . .
H22B H 0.0674 0.6588 0.8592 0.086 Uiso 1 1 calc R . .
N23B N 0.1110(5) 0.6798(6) 0.7844(6) 0.067(3) Uani 1 1 d . . .
H23B H 0.1557 0.7059 0.7831 0.080 Uiso 1 1 calc R . .
C24B C 0.0366(7) 0.6768(8) 0.7269(7) 0.053(3) Uani 1 1 d . . .
S25B S -0.05610(16) 0.6554(2) 0.73154(17) 0.0597(9) Uani 1 1 d . . .
N26B N 0.0469(5) 0.6959(5) 0.6689(6) 0.052(3) Uani 1 1 d . . .
H26B H 0.0962 0.7159 0.6725 0.062 Uiso 1 1 calc R . .
C27B C -0.0201(6) 0.6850(7) 0.6003(6) 0.048(3) Uani 1 1 d . . .
H27A H -0.0063 0.7203 0.5677 0.057 Uiso 1 1 calc R . .
H27B H -0.0747 0.7057 0.5994 0.057 Uiso 1 1 calc R . .
C28B C -0.0266(6) 0.5887(6) 0.5807(6) 0.041(3) Uani 1 1 d . . .
H28C H -0.0485 0.5558 0.6097 0.050 Uiso 1 1 calc R . .
H28D H 0.0307 0.5664 0.5902 0.050 Uiso 1 1 calc R . .
C29B C -0.0830(5) 0.5685(6) 0.5069(5) 0.031(2) Uani 1 1 d . . .
H29C H -0.0586 0.5966 0.4776 0.038 Uiso 1 1 calc R . .
H29D H -0.1394 0.5945 0.4959 0.038 Uiso 1 1 calc R . .
C31B C 0.1849(8) 0.5125(12) 0.9702(8) 0.092(5) Uani 1 1 d . . .
H31A H 0.1794 0.4775 1.0066 0.110 Uiso 1 1 calc R . .
H31B H 0.1866 0.5753 0.9826 0.110 Uiso 1 1 calc R . .
C32B C 0.2663(7) 0.4887(11) 0.9644(8) 0.076(4) Uani 1 1 d . . .
H32A H 0.2741 0.5279 0.9309 0.091 Uiso 1 1 calc R . .
H32B H 0.3135 0.4995 1.0084 0.091 Uiso 1 1 calc R . .
N33B N 0.2704(6) 0.4011(8) 0.9455(7) 0.080(4) Uani 1 1 d . . .
H33B H 0.2478 0.3607 0.9621 0.096 Uiso 1 1 calc R . .
C34B C 0.3098(8) 0.3719(12) 0.8996(8) 0.081(5) Uani 1 1 d . B .
S35B S 0.3557(2) 0.4497(2) 0.86419(18) 0.0753(11) Uani 1 1 d . . .
N36B N 0.3060(7) 0.2879(8) 0.8847(6) 0.082(4) Uani 1 1 d D . .
H36B H 0.2754 0.2515 0.8971 0.098 Uiso 1 1 calc R A 1
C37B C 0.3542(12) 0.2567(17) 0.8470(9) 0.068(4) Uani 0.50 1 d PD B 1
H37C H 0.3807 0.2003 0.8670 0.082 Uiso 0.50 1 calc PR B 1
H37D H 0.4003 0.2991 0.8541 0.082 Uiso 0.50 1 calc PR B 1
C37C C 0.3204(11) 0.2374(16) 0.8353(10) 0.068(4) Uani 0.50 1 d PD B 2
H37E H 0.3421 0.1781 0.8521 0.082 Uiso 0.50 1 calc PR B 2
H37F H 0.3594 0.2671 0.8189 0.082 Uiso 0.50 1 calc PR B 2
C38B C 0.3064(13) 0.2427(14) 0.7697(9) 0.068(4) Uani 0.50 1 d PD B 1
H38C H 0.2879 0.3006 0.7481 0.082 Uiso 0.50 1 calc PR B 1
H38D H 0.3461 0.2176 0.7519 0.082 Uiso 0.50 1 calc PR B 1
C38C C 0.2294(11) 0.2343(16) 0.7811(11) 0.068(4) Uani 0.50 1 d PD B 2
H38E H 0.1904 0.1997 0.7947 0.082 Uiso 0.50 1 calc PR B 2
H38F H 0.2056 0.2931 0.7646 0.082 Uiso 0.50 1 calc PR B 2
C39B C 0.2289(14) 0.1821(19) 0.7495(7) 0.068(4) Uani 0.50 1 d PD B 1
H39C H 0.1911 0.2062 0.7696 0.082 Uiso 0.50 1 calc PR B 1
H39D H 0.2484 0.1240 0.7704 0.082 Uiso 0.50 1 calc PR B 1
C39C C 0.2592(10) 0.1853(19) 0.7330(10) 0.068(4) Uani 0.50 1 d PD B 2
H39E H 0.2970 0.2222 0.7195 0.082 Uiso 0.50 1 calc PR B 2
H39F H 0.2885 0.1301 0.7532 0.082 Uiso 0.50 1 calc PR B 2
C41B C -0.2028(6) 0.1855(6) 0.6819(5) 0.034(2) Uani 1 1 d . . .
H41B H -0.2431 0.1357 0.6633 0.041 Uiso 1 1 calc R . .
C42B C -0.2303(6) 0.2614(6) 0.6329(5) 0.035(3) Uani 1 1 d . . .
N43B N -0.1852(4) 0.3071(5) 0.6064(4) 0.036(2) Uani 1 1 d . . .
C44B C -0.2420(5) 0.3642(6) 0.5619(5) 0.031(2) Uani 1 1 d . . .
C45B C -0.3211(5) 0.3515(6) 0.5619(5) 0.031(2) Uani 1 1 d . . .
O46B O -0.3130(4) 0.2824(4) 0.6086(4) 0.0384(17) Uani 1 1 d . . .
C47B C -0.4035(6) 0.3911(7) 0.5295(6) 0.049(3) Uani 1 1 d . . .
H47D H -0.4202 0.4172 0.5636 0.074 Uiso 1 1 calc R . .
H47E H -0.4445 0.3461 0.5044 0.074 Uiso 1 1 calc R . .
H47F H -0.4015 0.4368 0.4983 0.074 Uiso 1 1 calc R . .
C48B C -0.2167(5) 0.4243(6) 0.5168(5) 0.030(2) Uani 1 1 d . . .
N49B N -0.1325(4) 0.4237(5) 0.5339(4) 0.0303(19) Uani 1 1 d . . .
H49B H -0.0997 0.3967 0.5710 0.036 Uiso 1 1 calc R . .
O50B O -0.2655(4) 0.4670(4) 0.4705(4) 0.0377(17) Uani 1 1 d . . .
C51B C -0.0932(5) 0.4679(6) 0.4913(5) 0.036(3) Uani 1 1 d . . .
H51B H -0.1295 0.4586 0.4425 0.043 Uiso 1 1 calc R . .
C52B C -0.0109(5) 0.4266(7) 0.5077(6) 0.035(2) Uani 1 1 d U . .
N53B N 0.0258(4) 0.3691(5) 0.5524(4) 0.035(2) Uani 1 1 d . . .
C54B C 0.1040(5) 0.3522(6) 0.5463(6) 0.037(3) Uani 1 1 d . . .
C55B C 0.1076(6) 0.4018(7) 0.4951(6) 0.045(3) Uani 1 1 d . . .
O56B O 0.0350(4) 0.4518(4) 0.4684(4) 0.0439(18) Uani 1 1 d . . .
C57B C 0.1702(7) 0.4133(8) 0.4629(7) 0.065(4) Uani 1 1 d . . .
H57D H 0.1478 0.3862 0.4182 0.097 Uiso 1 1 calc R . .
H57E H 0.2236 0.3850 0.4911 0.097 Uiso 1 1 calc R . .
H57F H 0.1798 0.4760 0.4587 0.097 Uiso 1 1 calc R . .
C58B C 0.1642(6) 0.2874(6) 0.5890(6) 0.040(3) Uani 1 1 d . . .
N59B N 0.1377(5) 0.2480(6) 0.6345(5) 0.046(3) Uani 1 1 d . B .
H59B H 0.0952 0.2722 0.6408 0.056 Uiso 1 1 calc R . .
O60B O 0.2299(4) 0.2686(5) 0.5810(4) 0.052(2) Uani 1 1 d . . .
C61B C 0.1759(6) 0.1674(7) 0.6736(6) 0.057(4) Uani 1 1 d D . .
H61B H 0.2081 0.1335 0.6522 0.069 Uiso 1 1 calc R B 1
C62B C 0.1050(6) 0.1163(7) 0.6752(6) 0.044(3) Uani 1 1 d . B .
N63B N 0.0340(5) 0.1459(6) 0.6736(5) 0.045(2) Uani 1 1 d . . .
C64B C -0.0084(7) 0.0708(7) 0.6826(6) 0.050(3) Uani 1 1 d . B .
C65B C 0.0398(7) -0.0040(8) 0.6871(7) 0.059(4) Uani 1 1 d . . .
O66B O 0.1144(4) 0.0259(4) 0.6853(4) 0.055(2) Uani 1 1 d . B .
C67B C 0.0301(8) -0.0991(7) 0.6974(9) 0.081(5) Uani 1 1 d . B .
H67D H 0.0416 -0.1331 0.6636 0.121 Uiso 1 1 calc R . .
H67E H -0.0277 -0.1107 0.6928 0.121 Uiso 1 1 calc R . .
H67F H 0.0698 -0.1163 0.7425 0.121 Uiso 1 1 calc R . .
C68B C -0.0945(6) 0.0798(7) 0.6826(5) 0.041(3) Uani 1 1 d . . .
N69B N -0.1210(5) 0.1605(5) 0.6829(4) 0.040(2) Uani 1 1 d . B .
H69B H -0.0863 0.2033 0.6838 0.048 Uiso 1 1 calc R . .
O70B O -0.1381(5) 0.0128(5) 0.6816(5) 0.070(3) Uani 1 1 d . B .
C1C C 0.2191(6) 0.5184(7) 0.6856(6) 0.043(3) Uani 1 1 d . . .
C2C C 0.2845(6) 0.5805(7) 0.7330(6) 0.041(3) Uani 1 1 d . . .
O1C O 0.2570(4) 0.6415(5) 0.7579(4) 0.056(2) Uani 1 1 d . . .
O2C O 0.3579(4) 0.5658(5) 0.7370(4) 0.056(2) Uani 1 1 d . . .
H2C H 0.3914 0.6023 0.7632 0.084 Uiso 1 1 calc R . .
F1C F 0.2532(3) 0.4392(4) 0.6790(3) 0.0559(18) Uani 1 1 d . . .
F2C F 0.1564(3) 0.5003(4) 0.7070(3) 0.0556(18) Uani 1 1 d . . .
F3C F 0.1831(3) 0.5516(4) 0.6229(3) 0.0551(18) Uani 1 1 d . . .
C1D C 0.1052(7) 0.0287(7) 0.8908(6) 0.114(2) Uani 1 1 d D . .
C2D C 0.1340(14) 0.1353(14) 0.8954(10) 0.114(2) Uani 1 1 d . C .
O1D O 0.0757(8) 0.1866(9) 0.8801(6) 0.114(2) Uani 1 1 d . . .
H1D H 0.0936 0.2379 0.8803 0.171 Uiso 1 1 calc R C .
O2D O 0.2103(8) 0.1437(8) 0.9036(6) 0.114(2) Uani 1 1 d . . .
F1D F 0.1767(8) -0.0206(13) 0.9178(8) 0.114(2) Uani 0.50 1 d PD C 1
F2D F 0.0516(10) -0.0022(12) 0.8299(6) 0.114(2) Uani 0.50 1 d PD C 1
F3D F 0.0647(10) 0.0312(13) 0.9344(8) 0.114(2) Uani 0.50 1 d PD C 1
F1D' F 0.1489(10) -0.0233(12) 0.9448(7) 0.114(2) Uani 0.50 1 d PD C 2
F2D' F 0.1255(11) 0.0026(13) 0.8375(7) 0.114(2) Uani 0.50 1 d PD C 2
F3D' F 0.0203(7) 0.0199(13) 0.8717(9) 0.114(2) Uani 0.50 1 d PD C 2
C1E C 0.5203(10) 0.6955(11) 0.7471(8) 0.088(5) Uani 1 1 d . . .
H1E1 H 0.4739 0.7320 0.7170 0.133 Uiso 1 1 calc R . .
H1E2 H 0.5322 0.6487 0.7211 0.133 Uiso 1 1 calc R . .
H1E3 H 0.5707 0.7318 0.7687 0.133 Uiso 1 1 calc R . .
O1E O 0.4977(5) 0.6586(8) 0.7960(5) 0.088(3) Uani 1 1 d . . .
H1E H 0.5391 0.6316 0.8241 0.131 Uiso 1 1 calc RD . .
O1F O 0.0916(6) 0.3428(7) 0.8315(6) 0.096(3) Uani 1 1 d . . .
H1F H 0.0923 0.3903 0.8514 0.144 Uiso 1 1 calc RD . .
C1F C 0.0272(10) 0.3467(10) 0.7637(8) 0.096(5) Uani 1 1 d . . .
H1F1 H -0.0281 0.3541 0.7655 0.144 Uiso 1 1 calc R . .
H1F2 H 0.0278 0.2921 0.7400 0.144 Uiso 1 1 calc R . .
H1F3 H 0.0384 0.3964 0.7398 0.144 Uiso 1 1 calc R . .
C1G C 0.4204(15) 0.414(2) 0.1428(14) 0.083(4) Uani 0.50 1 d P . .
H1G1 H 0.4643 0.3929 0.1835 0.124 Uiso 0.50 1 d PR . .
H1G2 H 0.3880 0.3652 0.1174 0.124 Uiso 0.50 1 d PR . .
H1G3 H 0.3844 0.4532 0.1538 0.124 Uiso 0.50 1 d PR . .
O1G O 0.4567(9) 0.4558(15) 0.1036(9) 0.083(4) Uani 0.50 1 d P . .
H1G H 0.4395 0.5065 0.0977 0.124 Uiso 0.50 1 d PR . .
O1H O 0.4078(19) 0.635(2) 0.1034(16) 0.066(9) Uiso 0.25 1 d PD D 1
H1H H 0.4472 0.6693 0.1152 0.099 Uiso 0.25 1 d PR D 1
C1H C 0.338(2) 0.681(3) 0.0534(19) 0.045(11) Uiso 0.25 1 d PD D 1
H1H1 H 0.3266 0.6564 0.0088 0.067 Uiso 0.25 1 calc PR D 1
H1H2 H 0.3535 0.7434 0.0538 0.067 Uiso 0.25 1 calc PR D 1
H1H3 H 0.2884 0.6760 0.0636 0.067 Uiso 0.25 1 calc PR D 1
C1I C 0.5059(15) 0.1614(15) 0.8313(15) 0.083(4) Uani 0.50 1 d PD E 2
H1I1 H 0.4841 0.1955 0.8592 0.124 Uiso 0.50 1 calc PR E 2
H1I2 H 0.4718 0.1734 0.7837 0.124 Uiso 0.50 1 calc PR E 2
H1I3 H 0.5646 0.1781 0.8420 0.124 Uiso 0.50 1 calc PR E 2
O1I O 0.5019(10) 0.0707(14) 0.8443(10) 0.083(4) Uani 0.50 1 d PD E 2
H1I H 0.4513 0.0558 0.8329 0.124 Uiso 0.50 1 calc PR E 2
O3W O 0.258(3) 0.064(3) 0.293(2) 0.081(12) Uiso 0.25 1 d P F 1
C1J C 0.2130(18) 0.002(2) 0.2780(13) 0.081(9) Uani 0.50 1 d P G 2
H1J1 H 0.2625 0.0401 0.2976 0.122 Uiso 0.50 1 calc PR G 2
H1J2 H 0.2295 -0.0590 0.2914 0.122 Uiso 0.50 1 calc PR G 2
H1J3 H 0.1701 0.0200 0.2943 0.122 Uiso 0.50 1 calc PR G 2
O1J O 0.1800(12) 0.0085(13) 0.2074(10) 0.083(6) Uani 0.50 1 d P G 2
H1J5 H 0.1591 -0.0477 0.1876 0.125 Uiso 0.50 1 d PR G 2
O1W O 0.6615(8) 0.0307(11) 0.8510(7) 0.052(4) Uani 0.50 1 d PU H 2
O2W O 0.6096(14) 0.1877(15) 0.8110(11) 0.109(7) Uani 0.50 1 d PU I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31A N1A C11A 113.5(12) . . ?
C31A N1A C21A 111.9(11) . . ?
C11A N1A C21A 112.8(11) . . ?
N1A C11A C12A 115.1(12) . . ?
N1A C11A H11A 108.5 . . ?
C12A C11A H11A 108.5 . . ?
N1A C11A H11B 108.5 . . ?
C12A C11A H11B 108.5 . . ?
H11A C11A H11B 107.5 . . ?
N13A C12A C11A 113.9(13) . . ?
N13A C12A H12C 108.8 . . ?
C11A C12A H12C 108.8 . . ?
N13A C12A H12D 108.8 . . ?
C11A C12A H12D 108.8 . . ?
H12C C12A H12D 107.7 . . ?
C14A N13A C12A 124.0(13) . . ?
C14A N13A H13A 118.0 . . ?
C12A N13A H13A 118.0 . . ?
N13A C14A N16A 115.3(11) . . ?
N13A C14A S15A 120.9(10) . . ?
N16A C14A S15A 123.8(11) . . ?
C14A N16A C17A 124.0(10) . . ?
C14A N16A H16A 118.0 . . ?
C17A N16A H16A 118.0 . . ?
N16A C17A C18A 110.3(11) . . ?
N16A C17A H17A 109.6 . . ?
C18A C17A H17A 109.6 . . ?
N16A C17A H17B 109.6 . . ?
C18A C17A H17B 109.6 . . ?
H17A C17A H17B 108.1 . . ?
C19A C18A C17A 115.1(10) . . ?
C19A C18A H18A 108.5 . . ?
C17A C18A H18A 108.5 . . ?
C19A C18A H18B 108.5 . . ?
C17A C18A H18B 108.5 . . ?
H18A C18A H18B 107.5 . . ?
C41A C19A C18A 116.7(10) . . ?
C41A C19A H19A 108.1 . . ?
C18A C19A H19A 108.1 . . ?
C41A C19A H19B 108.1 . . ?
C18A C19A H19B 108.1 . . ?
H19A C19A H19B 107.3 . . ?
C22A C21A N1A 115.3(13) . . ?
C22A C21A H21A 108.4 . . ?
N1A C21A H21A 108.4 . . ?
C22A C21A H21B 108.4 . . ?
N1A C21A H21B 108.4 . . ?
H21A C21A H21B 107.5 . . ?
C21A C22A N23A 109.1(14) . . ?
C21A C22A H22C 109.9 . . ?
N23A C22A H22C 109.9 . . ?
C21A C22A H22D 109.9 . . ?
N23A C22A H22D 109.9 . . ?
H22C C22A H22D 108.3 . . ?
C24A N23A C22A 124.5(15) . . ?
C24A N23A H23A 117.7 . . ?
C22A N23A H23A 117.7 . . ?
N26A C24A N23A 116.1(15) . . ?
N26A C24A S25A 121.2(12) . . ?
N23A C24A S25A 122.1(13) . . ?
C24A N26A C27A 131.8(15) . . ?
C24A N26A H26A 114.1 . . ?
C27A N26A H26A 114.1 . . ?
C28A C27A N26A 115.2(13) . . ?
C28A C27A H71A 108.5 . . ?
N26A C27A H71A 108.5 . . ?
C28A C27A H71B 108.5 . . ?
N26A C27A H71B 108.5 . . ?
H71A C27A H71B 107.5 . . ?
C29A C28A C27A 119.7(16) . . ?
C29A C28A H28A 107.4 . . ?
C27A C28A H28A 107.4 . . ?
C29A C28A H28B 107.4 . . ?
C27A C28A H28B 107.4 . . ?
H28A C28A H28B 106.9 . . ?
C28A C29A C51A 117.9(15) . . ?
C28A C29A H29A 107.8 . . ?
C51A C29A H29A 107.8 . . ?
C28A C29A H29B 107.8 . . ?
C51A C29A H29B 107.8 . . ?
H29A C29A H29B 107.2 . . ?
N1A C31A C32A 118.7(12) . . ?
N1A C31A H31C 107.6 . . ?
C32A C31A H31C 107.6 . . ?
N1A C31A H31D 107.6 . . ?
C32A C31A H31D 107.6 . . ?
H31C C31A H31D 107.1 . . ?
N33A C32A C31A 113.0(11) . . ?
N33A C32A H32C 109.0 . . ?
C31A C32A H32C 109.0 . . ?
N33A C32A H32D 109.0 . . ?
C31A C32A H32D 109.0 . . ?
H32C C32A H32D 107.8 . . ?
C34A N33A C32A 123.5(11) . . ?
C34A N33A H33A 118.2 . . ?
C32A N33A H33A 118.2 . . ?
N36A C34A N33A 114.6(9) . . ?
N36A C34A S35A 122.1(10) . . ?
N33A C34A S35A 123.3(7) . . ?
C34A N36A C37A 125.3(9) . . ?
C34A N36A H36A 117.3 . . ?
C37A N36A H36A 117.3 . . ?
N36A C37A C38A 112.0(8) . . ?
N36A C37A H37A 109.2 . . ?
C38A C37A H37A 109.2 . . ?
N36A C37A H37B 109.2 . . ?
C38A C37A H37B 109.2 . . ?
H37A C37A H37B 107.9 . . ?
C39A C38A C37A 114.3(8) . . ?
C39A C38A H38A 108.7 . . ?
C37A C38A H38A 108.7 . . ?
C39A C38A H38B 108.7 . . ?
C37A C38A H38B 108.7 . . ?
H38A C38A H38B 107.6 . . ?
C38A C39A C61A 111.6(8) . . ?
C38A C39A H39A 109.3 . . ?
C61A C39A H39A 109.3 . . ?
C38A C39A H39B 109.3 . . ?
C61A C39A H39B 109.3 . . ?
H39A C39A H39B 108.0 . . ?
N69A C41A C19A 110.6(9) . . ?
N69A C41A C42A 102.7(8) . . ?
C19A C41A C42A 110.0(8) . . ?
N69A C41A H41A 111.1 . . ?
C19A C41A H41A 111.1 . . ?
C42A C41A H41A 111.1 . . ?
N43A C42A O46A 113.7(9) . . ?
N43A C42A C41A 128.8(9) . . ?
O46A C42A C41A 117.5(9) . . ?
C42A N43A C44A 105.6(8) . . ?
C45A C44A N43A 108.5(8) . . ?
C45A C44A C48A 131.0(9) . . ?
N43A C44A C48A 120.5(8) . . ?
C44A C45A O46A 108.5(8) . . ?
C44A C45A C47A 135.2(10) . . ?
O46A C45A C47A 116.1(9) . . ?
C42A O46A C45A 103.7(8) . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
O50A C48A N49A 124.2(10) . . ?
O50A C48A C44A 124.7(9) . . ?
N49A C48A C44A 110.9(9) . . ?
C48A N49A C51A 125.2(10) . . ?
C48A N49A H49A 117.4 . . ?
C51A N49A H49A 117.4 . . ?
N49A C51A C52A 105.3(9) . . ?
N49A C51A C29A 109.0(11) . . ?
C52A C51A C29A 114.9(11) . . ?
N49A C51A H51A 109.2 . . ?
C52A C51A H51A 109.2 . . ?
C29A C51A H51A 109.2 . . ?
N53A C52A O56A 113.2(10) . . ?
N53A C52A C51A 127.9(10) . . ?
O56A C52A C51A 118.9(9) . . ?
C52A N53A C54A 104.7(8) . . ?
C55A C54A N53A 111.4(9) . . ?
C55A C54A C58A 127.4(10) . . ?
N53A C54A C58A 121.0(9) . . ?
C54A C55A O56A 104.0(9) . . ?
C54A C55A C57A 135.9(10) . . ?
O56A C55A C57A 119.9(9) . . ?
C52A O56A C55A 106.6(8) . . ?
C55A C57A H57A 109.5 . . ?
C55A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C55A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
O60A C58A N59A 120.7(10) . . ?
O60A C58A C54A 124.1(9) . . ?
N59A C58A C54A 115.2(10) . . ?
C58A N59A C61A 126.2(9) . . ?
C58A N59A H59A 116.9 . . ?
C61A N59A H59A 116.9 . . ?
N59A C61A C62A 106.2(8) . . ?
N59A C61A C39A 113.5(7) . . ?
C62A C61A C39A 108.8(8) . . ?
N59A C61A H61A 109.4 . . ?
C62A C61A H61A 109.4 . . ?
C39A C61A H61A 109.4 . . ?
N63A C62A O66A 111.8(8) . . ?
N63A C62A C61A 129.0(8) . . ?
O66A C62A C61A 119.0(9) . . ?
C62A N63A C64A 106.6(7) . . ?
C65A C64A N63A 107.4(8) . . ?
C65A C64A C68A 130.0(8) . . ?
N63A C64A C68A 122.2(8) . . ?
C64A C65A O66A 108.8(7) . . ?
C64A C65A C67A 133.1(9) . . ?
O66A C65A C67A 118.0(8) . . ?
C62A O66A C65A 105.3(8) . . ?
C65A C67A H67A 109.5 . . ?
C65A C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C65A C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
O70A C68A N69A 124.3(9) . . ?
O70A C68A C64A 123.5(8) . . ?
N69A C68A C64A 112.2(8) . . ?
C68A N69A C41A 124.2(7) . . ?
C68A N69A H69A 117.9 . . ?
C41A N69A H69A 117.9 . . ?
C31B N1B C21B 112.7(11) . . ?
C31B N1B C11B 112.7(12) . . ?
C21B N1B C11B 114.0(11) . . ?
C12B C11B N1B 116.9(12) . . ?
C12B C11B H11C 108.1 . . ?
N1B C11B H11C 108.1 . . ?
C12B C11B H11D 108.1 . . ?
N1B C11B H11D 108.1 . . ?
H11C C11B H11D 107.3 . . ?
N13B C12B C11B 118.7(15) . . ?
N13B C12B H12A 107.6 . . ?
C11B C12B H12A 107.6 . . ?
N13B C12B H12B 107.6 . . ?
C11B C12B H12B 107.6 . . ?
H12A C12B H12B 107.1 . . ?
C14B N13B C12B 121.4(14) . . ?
C14B N13B H13B 119.3 . . ?
C12B N13B H13B 119.3 . . ?
N13B C14B N16B 110.9(14) . . ?
N13B C14B S15B 125.9(14) . . ?
N16B C14B S15B 123.1(11) . . ?
C14B N16B C17B 125.1(13) . . ?
C14B N16B H16C 117.4 . . ?
C17B N16B H16C 117.4 . . ?
N16B C17B C18B 115.5(13) . . ?
N16B C17B H17C 108.4 . . ?
C18B C17B H17C 108.4 . . ?
N16B C17B H17D 108.4 . . ?
C18B C17B H17D 108.4 . . ?
H17C C17B H17D 107.5 . . ?
C19B C18B C17B 115.9(13) . . ?
C19B C18B H18C 108.3 . . ?
C17B C18B H18C 108.3 . . ?
C19B C18B H18D 108.3 . . ?
C17B C18B H18D 108.3 . . ?
H18C C18B H18D 107.4 . . ?
C18B C19B C41B 113.5(10) . . ?
C18B C19B H19C 108.9 . . ?
C41B C19B H19C 108.9 . . ?
C18B C19B H19D 108.9 . . ?
C41B C19B H19D 108.9 . . ?
H19C C19B H19D 107.7 . . ?
C22B C21B N1B 116.2(12) . . ?
C22B C21B H21C 108.2 . . ?
N1B C21B H21C 108.2 . . ?
C22B C21B H21D 108.2 . . ?
N1B C21B H21D 108.2 . . ?
H21C C21B H21D 107.4 . . ?
C21B C22B N23B 111.8(12) . . ?
C21B C22B H22A 109.3 . . ?
N23B C22B H22A 109.3 . . ?
C21B C22B H22B 109.3 . . ?
N23B C22B H22B 109.3 . . ?
H22A C22B H22B 107.9 . . ?
C24B N23B C22B 120.4(11) . . ?
C24B N23B H23B 119.8 . . ?
C22B N23B H23B 119.8 . . ?
N26B C24B N23B 113.7(11) . . ?
N26B C24B S25B 125.0(9) . . ?
N23B C24B S25B 121.2(12) . . ?
C24B N26B C27B 124.1(9) . . ?
C24B N26B H26B 118.0 . . ?
C27B N26B H26B 118.0 . . ?
N26B C27B C28B 109.2(9) . . ?
N26B C27B H27A 109.8 . . ?
C28B C27B H27A 109.8 . . ?
N26B C27B H27B 109.8 . . ?
C28B C27B H27B 109.8 . . ?
H27A C27B H27B 108.3 . . ?
C27B C28B C29B 115.5(8) . . ?
C27B C28B H28C 108.4 . . ?
C29B C28B H28C 108.4 . . ?
C27B C28B H28D 108.4 . . ?
C29B C28B H28D 108.4 . . ?
H28C C28B H28D 107.5 . . ?
C28B C29B C51B 113.0(8) . . ?
C28B C29B H29C 109.0 . . ?
C51B C29B H29C 109.0 . . ?
C28B C29B H29D 109.0 . . ?
C51B C29B H29D 109.0 . . ?
H29C C29B H29D 107.8 . . ?
N1B C31B C32B 112.4(13) . . ?
N1B C31B H31A 109.1 . . ?
C32B C31B H31A 109.1 . . ?
N1B C31B H31B 109.1 . . ?
C32B C31B H31B 109.1 . . ?
H31A C31B H31B 107.9 . . ?
N33B C32B C31B 114.3(13) . . ?
N33B C32B H32A 108.7 . . ?
C31B C32B H32A 108.7 . . ?
N33B C32B H32B 108.7 . . ?
C31B C32B H32B 108.7 . . ?
H32A C32B H32B 107.6 . . ?
C32B N33B C34B 124.9(13) . . ?
C32B N33B H33B 117.5 . . ?
C34B N33B H33B 117.5 . . ?
N36B C34B N33B 117.8(14) . . ?
N36B C34B S35B 122.3(15) . . ?
N33B C34B S35B 119.9(13) . . ?
C34B N36B C37C 135.0(17) . . ?
C34B N36B C37B 118.1(17) . . ?
C34B N36B H36B 121.0 . . ?
C37C N36B H36B 101.4 . . ?
C37B N36B H36B 121.0 . . ?
N36B C37B C38B 118.0(18) . . ?
N36B C37B H37C 107.8 . . ?
C38B C37B H37C 107.8 . . ?
N36B C37B H37D 107.8 . . ?
C38B C37B H37D 107.8 . . ?
H37C C37B H37D 107.1 . . ?
N36B C37C C38C 99.1(14) . . ?
N36B C37C H37E 112.0 . . ?
C38C C37C H37E 112.0 . . ?
N36B C37C H37F 112.0 . . ?
C38C C37C H37F 112.0 . . ?
H37E C37C H37F 109.6 . . ?
C39B C38B C37B 114.6(16) . . ?
C39B C38B H38C 108.6 . . ?
C37B C38B H38C 108.6 . . ?
C39B C38B H38D 108.6 . . ?
C37B C38B H38D 108.6 . . ?
H38C C38B H38D 107.6 . . ?
C39C C38C C37C 90.8(12) . . ?
C39C C38C H38E 113.5 . . ?
C37C C38C H38E 113.5 . . ?
C39C C38C H38F 113.5 . . ?
C37C C38C H38F 113.5 . . ?
H38E C38C H38F 110.8 . . ?
C38B C39B C61B 117.9(14) . . ?
C38B C39B H39C 107.8 . . ?
C61B C39B H39C 107.8 . . ?
C38B C39B H39D 107.8 . . ?
C61B C39B H39D 107.8 . . ?
H39C C39B H39D 107.2 . . ?
C61B C39C C38C 101.5(14) . . ?
C61B C39C H39E 111.5 . . ?
C38C C39C H39E 111.5 . . ?
C61B C39C H39F 111.5 . . ?
C38C C39C H39F 111.5 . . ?
H39E C39C H39F 109.3 . . ?
N69B C41B C42B 104.0(8) . . ?
N69B C41B C19B 114.0(9) . . ?
C42B C41B C19B 111.8(8) . . ?
N69B C41B H41B 108.9 . . ?
C42B C41B H41B 108.9 . . ?
C19B C41B H41B 108.9 . . ?
N43B C42B O46B 114.9(8) . . ?
N43B C42B C41B 128.7(8) . . ?
O46B C42B C41B 116.2(9) . . ?
C42B N43B C44B 104.7(7) . . ?
N43B C44B C45B 110.0(8) . . ?
N43B C44B C48B 121.4(8) . . ?
C45B C44B C48B 128.4(8) . . ?
C44B C45B O46B 106.6(7) . . ?
C44B C45B C47B 136.5(10) . . ?
O46B C45B C47B 116.9(8) . . ?
C42B O46B C45B 103.9(7) . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
O50B C48B N49B 123.3(9) . . ?
O50B C48B C44B 124.8(7) . . ?
N49B C48B C44B 112.0(8) . . ?
C48B N49B C51B 122.0(8) . . ?
C48B N49B H49B 119.0 . . ?
C51B N49B H49B 119.0 . . ?
C52B C51B N49B 106.9(8) . . ?
C52B C51B C29B 110.8(7) . . ?
N49B C51B C29B 110.1(8) . . ?
C52B C51B H51B 109.6 . . ?
N49B C51B H51B 109.6 . . ?
C29B C51B H51B 109.6 . . ?
N53B C52B O56B 114.3(8) . . ?
N53B C52B C51B 128.6(9) . . ?
O56B C52B C51B 117.1(9) . . ?
C52B N53B C54B 104.9(9) . . ?
C55B C54B N53B 109.0(9) . . ?
C55B C54B C58B 129.4(9) . . ?
N53B C54B C58B 121.5(10) . . ?
C54B C55B O56B 108.4(9) . . ?
C54B C55B C57B 135.3(9) . . ?
O56B C55B C57B 116.3(11) . . ?
C55B O56B C52B 103.4(8) . . ?
C55B C57B H57D 109.5 . . ?
C55B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C55B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
O60B C58B N59B 125.4(9) . . ?
O60B C58B C54B 121.7(11) . . ?
N59B C58B C54B 112.8(9) . . ?
C58B N59B C61B 124.5(9) . . ?
C58B N59B H59B 117.8 . . ?
C61B N59B H59B 117.8 . . ?
C62B C61B N59B 105.4(7) . . ?
C62B C61B C39C 126.4(15) . . ?
N59B C61B C39C 112.8(14) . . ?
C62B C61B C39B 101.4(11) . . ?
N59B C61B C39B 115.2(13) . . ?
C62B C61B H61B 111.4 . . ?
N59B C61B H61B 111.4 . . ?
C39C C61B H61B 88.2 . . ?
C39B C61B H61B 111.4 . . ?
N63B C62B O66B 113.5(9) . . ?
N63B C62B C61B 127.5(10) . . ?
O66B C62B C61B 118.8(9) . . ?
C62B N63B C64B 104.7(8) . . ?
C65B C64B N63B 110.0(9) . . ?
C65B C64B C68B 130.1(10) . . ?
N63B C64B C68B 119.8(8) . . ?
O66B C65B C64B 105.6(9) . . ?
O66B C65B C67B 119.2(9) . . ?
C64B C65B C67B 135.0(10) . . ?
C65B O66B C62B 106.1(8) . . ?
C65B C67B H67D 109.5 . . ?
C65B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C65B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
O70B C68B N69B 123.2(9) . . ?
O70B C68B C64B 120.9(9) . . ?
N69B C68B C64B 115.9(10) . . ?
C68B N69B C41B 125.7(8) . . ?
C68B N69B H69B 117.1 . . ?
C41B N69B H69B 117.1 . . ?
F3C C1C F2C 107.9(7) . . ?
F3C C1C F1C 105.7(9) . . ?
F2C C1C F1C 106.9(8) . . ?
F3C C1C C2C 111.6(9) . . ?
F2C C1C C2C 111.9(9) . . ?
F1C C1C C2C 112.5(8) . . ?
O2C C2C O1C 130.2(9) . . ?
O2C C2C C1C 113.2(10) . . ?
O1C C2C C1C 116.3(8) . . ?
C2C O2C H2C 109.5 . . ?
F2D C1D F1D' 124.1(14) . . ?
F2D C1D F1D 112.2(8) . . ?
F1D' C1D F3D' 111.4(8) . . ?
F1D C1D F3D' 139.4(13) . . ?
F2D C1D F3D 109.6(8) . . ?
F1D' C1D F3D 71.9(9) . . ?
F1D C1D F3D 110.1(8) . . ?
F3D' C1D F3D 55.3(8) . . ?
F2D C1D F2D' 52.8(8) . . ?
F1D' C1D F2D' 108.0(8) . . ?
F1D C1D F2D' 73.4(9) . . ?
F3D' C1D F2D' 108.5(7) . . ?
F3D C1D F2D' 159.8(12) . . ?
F2D C1D C2D 117.4(13) . . ?
F1D' C1D C2D 117.3(13) . . ?
F1D C1D C2D 108.0(14) . . ?
F3D' C1D C2D 111.6(13) . . ?
F3D C1D C2D 98.7(13) . . ?
F2D' C1D C2D 99.0(13) . . ?
O1D C2D O2D 133(2) . . ?
O1D C2D C1D 114.2(18) . . ?
O2D C2D C1D 111.8(17) . . ?
C2D O1D H1D 109.5 . . ?
O1E C1E H1E1 109.5 . . ?
O1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
O1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
C1E O1E H1E 109.5 . . ?
C1F O1F H1F 109.5 . . ?
O1F C1F H1F1 109.5 . . ?
O1F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
O1F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
O1G C1G H1G1 109.2 . . ?
O1G C1G H1G2 108.0 . . ?
H1G1 C1G H1G2 109.5 . . ?
O1G C1G H1G3 111.2 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
C1G O1G H1G 107.6 . . ?
C1H O1H H1H 106 . . ?
O1I C1I H1I1 109.5 . . ?
O1I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 109.5 . . ?
O1I C1I H1I3 109.5 . . ?
H1I1 C1I H1I3 109.5 . . ?
H1I2 C1I H1I3 109.5 . . ?
C1I O1I H1I 109.5 . . ?
O1J C1J H1J1 109.5 . . ?
O1J C1J H1J2 109.5 . . ?
H1J1 C1J H1J2 109.5 . . ?
O1J C1J H1J3 109.5 . . ?
H1J1 C1J H1J3 109.5 . . ?
H1J2 C1J H1J3 109.5 . . ?
C1J O1J H1J5 109.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C31A 1.449(18) . ?
N1A C11A 1.454(18) . ?
N1A C21A 1.590(18) . ?
C11A C12A 1.56(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A N13A 1.445(19) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
N13A C14A 1.340(17) . ?
N13A H13A 0.8800 . ?
C14A N16A 1.349(16) . ?
C14A S15A 1.698(14) . ?
N16A C17A 1.477(16) . ?
N16A H16A 0.8800 . ?
C17A C18A 1.558(18) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.531(17) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C41A 1.524(17) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C21A C22A 1.401(19) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A N23A 1.56(2) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
N23A C24A 1.325(18) . ?
N23A H23A 0.8800 . ?
C24A N26A 1.309(19) . ?
C24A S25A 1.748(17) . ?
N26A C27A 1.53(2) . ?
N26A H26A 0.8800 . ?
C27A C28A 1.43(2) . ?
C27A H71A 0.9900 . ?
C27A H71B 0.9900 . ?
C28A C29A 1.421(18) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C51A 1.57(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C31A C32A 1.54(2) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A N33A 1.448(15) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
N33A C34A 1.415(15) . ?
N33A H33A 0.8800 . ?
C34A N36A 1.323(12) . ?
C34A S35A 1.698(11) . ?
N36A C37A 1.455(14) . ?
N36A H36A 0.8800 . ?
C37A C38A 1.536(14) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.526(15) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C61A 1.565(13) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C41A N69A 1.481(13) . ?
C41A C42A 1.525(14) . ?
C41A H41A 1.0000 . ?
C42A N43A 1.267(12) . ?
C42A O46A 1.387(12) . ?
N43A C44A 1.433(12) . ?
C44A C45A 1.322(13) . ?
C44A C48A 1.493(15) . ?
C45A O46A 1.404(12) . ?
C45A C47A 1.501(14) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A O50A 1.239(13) . ?
C48A N49A 1.345(14) . ?
N49A C51A 1.507(14) . ?
N49A H49A 0.8800 . ?
C51A C52A 1.521(17) . ?
C51A H51A 1.0000 . ?
C52A N53A 1.296(13) . ?
C52A O56A 1.364(13) . ?
N53A C54A 1.406(14) . ?
C54A C55A 1.362(15) . ?
C54A C58A 1.430(15) . ?
C55A O56A 1.421(14) . ?
C55A C57A 1.528(15) . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C58A O60A 1.285(13) . ?
C58A N59A 1.361(12) . ?
N59A C61A 1.442(12) . ?
N59A H59A 0.8800 . ?
C61A C62A 1.494(14) . ?
C61A H61A 1.0000 . ?
C62A N63A 1.332(13) . ?
C62A O66A 1.349(10) . ?
N63A C64A 1.409(11) . ?
C64A C65A 1.344(13) . ?
C64A C68A 1.518(14) . ?
C65A O66A 1.406(11) . ?
C65A C67A 1.477(12) . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A O70A 1.222(10) . ?
C68A N69A 1.347(11) . ?
N69A H69A 0.8800 . ?
N1B C31B 1.505(16) . ?
N1B C21B 1.524(18) . ?
N1B C11B 1.535(16) . ?
C11B C12B 1.52(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B N13B 1.41(2) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
N13B C14B 1.353(18) . ?
N13B H13B 0.8800 . ?
C14B N16B 1.42(2) . ?
C14B S15B 1.637(15) . ?
N16B C17B 1.438(19) . ?
N16B H16C 0.8800 . ?
C17B C18B 1.55(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.510(19) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C41B 1.553(16) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C21B C22B 1.423(19) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B N23B 1.517(18) . ?
C22B H22A 0.9900 . ?
C22B H22B 0.9900 . ?
N23B C24B 1.390(15) . ?
N23B H23B 0.8800 . ?
C24B N26B 1.369(16) . ?
C24B S25B 1.679(13) . ?
N26B C27B 1.485(14) . ?
N26B H26B 0.8800 . ?
C27B C28B 1.519(14) . ?
C27B H27A 0.9900 . ?
C27B H27B 0.9900 . ?
C28B C29B 1.535(14) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C51B 1.563(13) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C31B C32B 1.506(19) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C32B N33B 1.406(18) . ?
C32B H32A 0.9900 . ?
C32B H32B 0.9900 . ?
N33B C34B 1.48(2) . ?
N33B H33B 0.8800 . ?
C34B N36B 1.315(19) . ?
C34B S35B 1.765(17) . ?
N36B C37C 1.417(10) . ?
N36B C37B 1.459(10) . ?
N36B H36B 0.8800 . ?
C37B C38B 1.558(10) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37C C38C 1.544(10) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C38B C39B 1.540(10) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38C C39C 1.529(10) . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C39B C61B 1.546(10) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39C C61B 1.525(10) . ?
C39C H39E 0.9900 . ?
C39C H39F 0.9900 . ?
C41B N69B 1.457(12) . ?
C41B C42B 1.512(14) . ?
C41B H41B 1.0000 . ?
C42B N43B 1.334(13) . ?
C42B O46B 1.351(10) . ?
N43B C44B 1.377(12) . ?
C44B C45B 1.383(12) . ?
C44B C48B 1.525(14) . ?
C45B O46B 1.428(12) . ?
C45B C47B 1.445(12) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B O50B 1.211(11) . ?
C48B N49B 1.353(10) . ?
N49B C51B 1.507(13) . ?
N49B H49B 0.8800 . ?
C51B C52B 1.464(13) . ?
C51B H51B 1.0000 . ?
C52B N53B 1.272(13) . ?
C52B O56B 1.428(12) . ?
N53B C54B 1.434(12) . ?
C54B C55B 1.364(16) . ?
C54B C58B 1.464(14) . ?
C55B O56B 1.384(11) . ?
C55B C57B 1.514(16) . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58B O60B 1.250(12) . ?
C58B N59B 1.381(14) . ?
N59B C61B 1.489(13) . ?
N59B H59B 0.8800 . ?
C61B C62B 1.465(15) . ?
C61B H61B 1.0000 . ?
C62B N63B 1.295(13) . ?
C62B O66B 1.395(12) . ?
N63B C64B 1.415(14) . ?
C64B C65B 1.393(15) . ?
C64B C68B 1.495(15) . ?
C65B O66B 1.383(12) . ?
C65B C67B 1.485(16) . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68B O70B 1.265(13) . ?
C68B N69B 1.313(13) . ?
N69B H69B 0.8800 . ?
C1C F3C 1.346(13) . ?
C1C F2C 1.369(12) . ?
C1C F1C 1.375(11) . ?
C1C C2C 1.517(13) . ?
C2C O2C 1.259(12) . ?
C2C O1C 1.259(13) . ?
O2C H2C 0.8400 . ?
C1D F2D 1.357(7) . ?
C1D F1D' 1.364(8) . ?
C1D F1D 1.362(7) . ?
C1D F3D' 1.364(7) . ?
C1D F3D 1.383(7) . ?
C1D F2D' 1.392(8) . ?
C1D C2D 1.69(2) . ?
C2D O1D 1.21(2) . ?
C2D O2D 1.27(2) . ?
O1D H1D 0.8400 . ?
C1E O1E 1.384(17) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
O1E H1E 0.8400 . ?
O1F C1F 1.446(17) . ?
O1F H1F 0.8400 . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
C1G O1G 1.39(3) . ?
C1G H1G1 0.9600 . ?
C1G H1G2 0.9600 . ?
C1G H1G3 0.9600 . ?
O1G H1G 0.8200 . ?
O1H C1H 1.443(10) . ?
O1H H1H 0.8200 . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
C1I O1I 1.418(10) . ?
C1I H1I1 0.9800 . ?
C1I H1I2 0.9800 . ?
C1I H1I3 0.9800 . ?
O1I H1I 0.8400 . ?
C1J O1J 1.41(3) . ?
C1J H1J1 0.9800 . ?
C1J H1J2 0.9800 . ?
C1J H1J3 0.9800 . ?
O1J H1J5 0.9600 . ?
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
N13A H13A S35B 0.88 2.74 3.544(13) 152.6 .
N16A H16A O1C 0.88 2.03 2.890(12) 164.8 .
N23A H23A O1J 0.88 2.18 2.95(2) 146.8 2_656
N26A H26A S25B 0.88 2.99 3.662(16) 135.1 1_655
N33A H33A S35B 0.88 2.64 3.504(12) 165.6 .
N36A H36A F1C 0.88 2.39 3.144(9) 143.8 .
N36A H36A O2C 0.88 2.59 3.046(11) 113.0 .
N49A H49A N43A 0.88 2.22 2.701(11) 113.8 .
N59A H59A N63A 0.88 2.33 2.780(11) 111.5 .
N13B H13B S25A 0.88 2.80 3.450(14) 132.2 2_647
N16B H16C O1D 0.88 2.16 2.922(19) 144.5 .
N23B H23B O1C 0.88 2.26 2.866(13) 126.1 .
N26B H26B O70A 0.88 2.53 3.289(13) 144.4 .
N33B H33B S25A 0.88 2.75 3.569(14) 154.6 2_647
N36B H36B O2D 0.88 2.03 2.878(18) 161.9 .
O2C H2C O1E 0.84 1.89 2.648(10) 149.2 .
O1D H1D O1F 0.84 1.91 2.661(18) 148.3 .
O1E H1E N1A 0.84 1.96 2.743(13) 153.9 .
O1F H1F N1B 0.84 1.95 2.789(13) 172.3 .
O1G H1G O1I 0.82 1.60 2.05(3) 112.1 2_656
O1G H1G O1H 0.82 2.04 2.85(4) 168.5 .
O2W H1I3 O1I 1.22 1.97 2.87(3) 126.1 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31A N1A C11A C12A -65.2(16) . . . . ?
C21A N1A C11A C12A 166.2(12) . . . . ?
N1A C11A C12A N13A -68.6(18) . . . . ?
C11A C12A N13A C14A -86.7(18) . . . . ?
C12A N13A C14A N16A 177.0(13) . . . . ?
C12A N13A C14A S15A -4(2) . . . . ?
N13A C14A N16A C17A 167.1(12) . . . . ?
S15A C14A N16A C17A -12.0(19) . . . . ?
C14A N16A C17A C18A 137.5(13) . . . . ?
N16A C17A C18A C19A -72.4(13) . . . . ?
C17A C18A C19A C41A 168.7(11) . . . . ?
C31A N1A C21A C22A -62.5(18) . . . . ?
C11A N1A C21A C22A 67.0(18) . . . . ?
N1A C21A C22A N23A -173.4(12) . . . . ?
C21A C22A N23A C24A 80(2) . . . . ?
C22A N23A C24A N26A -173.5(13) . . . . ?
C22A N23A C24A S25A 15(2) . . . . ?
N23A C24A N26A C27A 168.4(15) . . . . ?
S25A C24A N26A C27A -20(2) . . . . ?
C24A N26A C27A C28A -94(2) . . . . ?
N26A C27A C28A C29A 65(2) . . . . ?
C27A C28A C29A C51A -177.7(15) . . . . ?
C11A N1A C31A C32A 175.6(12) . . . . ?
C21A N1A C31A C32A -55.3(16) . . . . ?
N1A C31A C32A N33A -58.2(19) . . . . ?
C31A C32A N33A C34A 142.5(13) . . . . ?
C32A N33A C34A N36A 175.7(11) . . . . ?
C32A N33A C34A S35A -4.9(16) . . . . ?
N33A C34A N36A C37A 168.9(9) . . . . ?
S35A C34A N36A C37A -10.4(14) . . . . ?
C34A N36A C37A C38A -83.4(11) . . . . ?
N36A C37A C38A C39A -176.4(8) . . . . ?
C37A C38A C39A C61A 172.5(8) . . . . ?
C18A C19A C41A N69A -76.0(12) . . . . ?
C18A C19A C41A C42A 171.2(10) . . . . ?
N69A C41A C42A N43A -40.9(14) . . . . ?
C19A C41A C42A N43A 76.9(14) . . . . ?
N69A C41A C42A O46A 142.1(8) . . . . ?
C19A C41A C42A O46A -100.1(10) . . . . ?
O46A C42A N43A C44A -1.5(12) . . . . ?
C41A C42A N43A C44A -178.6(11) . . . . ?
C42A N43A C44A C45A -0.6(13) . . . . ?
C42A N43A C44A C48A 179.8(11) . . . . ?
N43A C44A C45A O46A 2.3(13) . . . . ?
C48A C44A C45A O46A -178.1(12) . . . . ?
N43A C44A C45A C47A 176.2(14) . . . . ?
C48A C44A C45A C47A -4(3) . . . . ?
N43A C42A O46A C45A 2.9(11) . . . . ?
C41A C42A O46A C45A -179.7(9) . . . . ?
C44A C45A O46A C42A -3.1(12) . . . . ?
C47A C45A O46A C42A -178.3(10) . . . . ?
C45A C44A C48A O50A 6(2) . . . . ?
N43A C44A C48A O50A -174.3(12) . . . . ?
C45A C44A C48A N49A -177.6(14) . . . . ?
N43A C44A C48A N49A 1.9(17) . . . . ?
O50A C48A N49A C51A -7(2) . . . . ?
C44A C48A N49A C51A 177.2(11) . . . . ?
C48A N49A C51A C52A -127.1(13) . . . . ?
C48A N49A C51A C29A 109.1(15) . . . . ?
C28A C29A C51A N49A -168.7(13) . . . . ?
C28A C29A C51A C52A 73.5(17) . . . . ?
N49A C51A C52A N53A -12.7(18) . . . . ?
C29A C51A C52A N53A 107.2(14) . . . . ?
N49A C51A C52A O56A 168.7(10) . . . . ?
C29A C51A C52A O56A -71.3(15) . . . . ?
O56A C52A N53A C54A 3.5(14) . . . . ?
C51A C52A N53A C54A -175.1(12) . . . . ?
C52A N53A C54A C55A -3.2(14) . . . . ?
C52A N53A C54A C58A -178.1(11) . . . . ?
N53A C54A C55A O56A 1.7(13) . . . . ?
C58A C54A C55A O56A 176.2(11) . . . . ?
N53A C54A C55A C57A 176.5(13) . . . . ?
C58A C54A C55A C57A -9(2) . . . . ?
N53A C52A O56A C55A -2.5(14) . . . . ?
C51A C52A O56A C55A 176.2(11) . . . . ?
C54A C55A O56A C52A 0.3(12) . . . . ?
C57A C55A O56A C52A -175.5(11) . . . . ?
C55A C54A C58A O60A -3(2) . . . . ?
N53A C54A C58A O60A 170.8(11) . . . . ?
C55A C54A C58A N59A 176.7(11) . . . . ?
N53A C54A C58A N59A -9.3(16) . . . . ?
O60A C58A N59A C61A -1.7(16) . . . . ?
C54A C58A N59A C61A 178.4(9) . . . . ?
C58A N59A C61A C62A -168.4(10) . . . . ?
C58A N59A C61A C39A 72.1(13) . . . . ?
C38A C39A C61A N59A 56.2(11) . . . . ?
C38A C39A C61A C62A -61.8(10) . . . . ?
N59A C61A C62A N63A -17.1(14) . . . . ?
C39A C61A C62A N63A 105.4(11) . . . . ?
N59A C61A C62A O66A 168.2(8) . . . . ?
C39A C61A C62A O66A -69.3(11) . . . . ?
O66A C62A N63A C64A 0.9(10) . . . . ?
C61A C62A N63A C64A -174.2(9) . . . . ?
C62A N63A C64A C65A -0.9(10) . . . . ?
C62A N63A C64A C68A -174.9(8) . . . . ?
N63A C64A C65A O66A 0.6(10) . . . . ?
C68A C64A C65A O66A 173.9(9) . . . . ?
N63A C64A C65A C67A -175.2(10) . . . . ?
C68A C64A C65A C67A -1.9(18) . . . . ?
N63A C62A O66A C65A -0.5(10) . . . . ?
C61A C62A O66A C65A 175.1(8) . . . . ?
C64A C65A O66A C62A -0.1(10) . . . . ?
C67A C65A O66A C62A 176.4(8) . . . . ?
C65A C64A C68A O70A 9.2(16) . . . . ?
N63A C64A C68A O70A -178.4(9) . . . . ?
C65A C64A C68A N69A -172.2(10) . . . . ?
N63A C64A C68A N69A 0.2(12) . . . . ?
O70A C68A N69A C41A -18.9(16) . . . . ?
C64A C68A N69A C41A 162.5(9) . . . . ?
C19A C41A N69A C68A 105.1(11) . . . . ?
C42A C41A N69A C68A -137.6(10) . . . . ?
C31B N1B C11B C12B -66.6(18) . . . . ?
C21B N1B C11B C12B 163.3(12) . . . . ?
N1B C11B C12B N13B -62.5(17) . . . . ?
C11B C12B N13B C14B -107.6(18) . . . . ?
C12B N13B C14B N16B -177.0(15) . . . . ?
C12B N13B C14B S15B -1(3) . . . . ?
N13B C14B N16B C17B -178.3(14) . . . . ?
S15B C14B N16B C17B 5(2) . . . . ?
C14B N16B C17B C18B 104.9(19) . . . . ?
N16B C17B C18B C19B -64.5(18) . . . . ?
C17B C18B C19B C41B 165.7(11) . . . . ?
C31B N1B C21B C22B -63.3(16) . . . . ?
C11B N1B C21B C22B 66.8(14) . . . . ?
N1B C21B C22B N23B -173.7(9) . . . . ?
C21B C22B N23B C24B 71.2(14) . . . . ?
C22B N23B C24B N26B -164.1(10) . . . . ?
C22B N23B C24B S25B 18.2(14) . . . . ?
N23B C24B N26B C27B 171.0(9) . . . . ?
S25B C24B N26B C27B -11.4(15) . . . . ?
C24B N26B C27B C28B -78.5(12) . . . . ?
N26B C27B C28B C29B -170.6(9) . . . . ?
C27B C28B C29B C51B -175.3(9) . . . . ?
C21B N1B C31B C32B -56.2(17) . . . . ?
C11B N1B C31B C32B 173.0(13) . . . . ?
N1B C31B C32B N33B -57.5(18) . . . . ?
C31B C32B N33B C34B 142.0(12) . . . . ?
C32B N33B C34B N36B -177.7(11) . . . . ?
C32B N33B C34B S35B -0.3(15) . . . . ?
N33B C34B N36B C37C 165.7(14) . . . . ?
S35B C34B N36B C37C -12(2) . . . . ?
N33B C34B N36B C37B -172.0(12) . . . . ?
S35B C34B N36B C37B 10.7(16) . . . . ?
C34B N36B C37B C38B -100(2) . . . . ?
C37C N36B C37B C38B 40(3) . . . . ?
C34B N36B C37C C38C -93(2) . . . . ?
C37B N36B C37C C38C -147(5) . . . . ?
N36B C37B C38B C39B -54(3) . . . . ?
N36B C37C C38C C39C 176(2) . . . . ?
C37B C38B C39B C61B 178(2) . . . . ?
C37C C38C C39C C61B 176(2) . . . . ?
C18B C19B C41B N69B -59.1(13) . . . . ?
C18B C19B C41B C42B -176.8(10) . . . . ?
N69B C41B C42B N43B -12.0(13) . . . . ?
C19B C41B C42B N43B 111.5(12) . . . . ?
N69B C41B C42B O46B 163.0(8) . . . . ?
C19B C41B C42B O46B -73.5(11) . . . . ?
O46B C42B N43B C44B 1.2(11) . . . . ?
C41B C42B N43B C44B 176.2(9) . . . . ?
C42B N43B C44B C45B -0.4(11) . . . . ?
C42B N43B C44B C48B -175.3(8) . . . . ?
N43B C44B C45B O46B -0.4(10) . . . . ?
C48B C44B C45B O46B 174.0(9) . . . . ?
N43B C44B C45B C47B 177.4(11) . . . . ?
C48B C44B C45B C47B -8.2(19) . . . . ?
N43B C42B O46B C45B -1.4(10) . . . . ?
C41B C42B O46B C45B -177.0(8) . . . . ?
C44B C45B O46B C42B 1.0(9) . . . . ?
C47B C45B O46B C42B -177.3(9) . . . . ?
N43B C44B C48B O50B 169.3(9) . . . . ?
C45B C44B C48B O50B -4.5(16) . . . . ?
N43B C44B C48B N49B -9.8(12) . . . . ?
C45B C44B C48B N49B 176.4(9) . . . . ?
O50B C48B N49B C51B -7.5(14) . . . . ?
C44B C48B N49B C51B 171.6(8) . . . . ?
C48B N49B C51B C52B -157.8(8) . . . . ?
C48B N49B C51B C29B 81.7(10) . . . . ?
C28B C29B C51B C52B -57.8(12) . . . . ?
C28B C29B C51B N49B 60.3(10) . . . . ?
N49B C51B C52B N53B -4.9(14) . . . . ?
C29B C51B C52B N53B 115.1(11) . . . . ?
N49B C51B C52B O56B 173.9(7) . . . . ?
C29B C51B C52B O56B -66.1(12) . . . . ?
O56B C52B N53B C54B 1.0(11) . . . . ?
C51B C52B N53B C54B 179.8(10) . . . . ?
C52B N53B C54B C55B -1.3(11) . . . . ?
C52B N53B C54B C58B -178.8(9) . . . . ?
N53B C54B C55B O56B 1.1(11) . . . . ?
C58B C54B C55B O56B 178.3(9) . . . . ?
N53B C54B C55B C57B -178.7(11) . . . . ?
C58B C54B C55B C57B -1(2) . . . . ?
C54B C55B O56B C52B -0.5(10) . . . . ?
C57B C55B O56B C52B 179.4(9) . . . . ?
N53B C52B O56B C55B -0.4(10) . . . . ?
C51B C52B O56B C55B -179.3(8) . . . . ?
C55B C54B C58B O60B -1.5(16) . . . . ?
N53B C54B C58B O60B 175.5(9) . . . . ?
C55B C54B C58B N59B -178.1(10) . . . . ?
N53B C54B C58B N59B -1.1(13) . . . . ?
O60B C58B N59B C61B -10.2(15) . . . . ?
C54B C58B N59B C61B 166.3(8) . . . . ?
C58B N59B C61B C62B -141.1(10) . . . . ?
C58B N59B C61B C39C 77.3(16) . . . . ?
C58B N59B C61B C39B 108.0(14) . . . . ?
C38C C39C C61B C62B -60(2) . . . . ?
C38C C39C C61B N59B 72(2) . . . . ?
C38C C39C C61B C39B -30(3) . . . . ?
C38B C39B C61B C62B -174(2) . . . . ?
C38B C39B C61B N59B -61(3) . . . . ?
C38B C39B C61B C39C 31(3) . . . . ?
N59B C61B C62B N63B -29.6(16) . . . . ?
C39C C61B C62B N63B 105.1(17) . . . . ?
C39B C61B C62B N63B 90.8(17) . . . . ?
N59B C61B C62B O66B 156.3(9) . . . . ?
C39C C61B C62B O66B -69.0(18) . . . . ?
C39B C61B C62B O66B -83.2(16) . . . . ?
O66B C62B N63B C64B -0.5(12) . . . . ?
C61B C62B N63B C64B -174.8(11) . . . . ?
C62B N63B C64B C65B -2.1(13) . . . . ?
C62B N63B C64B C68B -179.2(10) . . . . ?
N63B C64B C65B O66B 3.8(14) . . . . ?
C68B C64B C65B O66B -179.6(11) . . . . ?
N63B C64B C65B C67B 178.9(16) . . . . ?
C68B C64B C65B C67B -4(3) . . . . ?
C64B C65B O66B C62B -3.9(13) . . . . ?
C67B C65B O66B C62B -180.0(13) . . . . ?
N63B C62B O66B C65B 2.8(13) . . . . ?
C61B C62B O66B C65B 177.7(10) . . . . ?
C65B C64B C68B O70B -6(2) . . . . ?
N63B C64B C68B O70B 170.6(11) . . . . ?
C65B C64B C68B N69B 174.9(13) . . . . ?
N63B C64B C68B N69B -8.7(15) . . . . ?
O70B C68B N69B C41B -0.3(17) . . . . ?
C64B C68B N69B C41B 179.0(9) . . . . ?
C42B C41B N69B C68B -137.8(10) . . . . ?
C19B C41B N69B C68B 100.2(12) . . . . ?
F3C C1C C2C O2C -92.7(11) . . . . ?
F2C C1C C2C O2C 146.3(9) . . . . ?
F1C C1C C2C O2C 26.0(14) . . . . ?
F3C C1C C2C O1C 82.3(12) . . . . ?
F2C C1C C2C O1C -38.7(14) . . . . ?
F1C C1C C2C O1C -159.0(10) . . . . ?
F2D C1D C2D O1D 60(2) . . . . ?
F1D' C1D C2D O1D -131.4(15) . . . . ?
F1D C1D C2D O1D -171.8(15) . . . . ?
F3D' C1D C2D O1D -1(2) . . . . ?
F3D C1D C2D O1D -57.3(17) . . . . ?
F2D' C1D C2D O1D 112.9(17) . . . . ?
F2D C1D C2D O2D -109.2(16) . . . . ?
F1D' C1D C2D O2D 59.2(19) . . . . ?
F1D C1D C2D O2D 18.8(18) . . . . ?
F3D' C1D C2D O2D -170.6(14) . . . . ?
F3D C1D C2D O2D 133.3(15) . . . . ?
F2D' C1D C2D O2D -56.5(16) . . . . ?
