#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/53/7125318.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_7125318
loop_
_publ_author_name
'Zhang, Pei'
'Wang, Xinchang'
'Xuan, Wei'
'Peng, Pixian'
'Li, Zhihao'
'Lu, Ruqiang'
'Wu, Shuang'
'Tian, Zhongqun'
'Cao, Xiaoyu'
_publ_section_title
;
 Chiral separation and characterization of triazatruxene-based
 face-rotating polyhedra: the role of non-covalent facial interactions.
;
_journal_issue                   37
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4685
_journal_page_last               4688
_journal_paper_doi               10.1039/c8cc02049c
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C96 H108 N12'
_chemical_formula_sum            'C96 H108 N12'
_chemical_formula_weight         1429.94
_chemical_melting_point          ?
_chemical_name_common            R-CHDA-FRP-8
_chemical_name_systematic        R-CHDA-FRP-8
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-06 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   23.3698(13)
_cell_length_b                   23.3698(13)
_cell_length_c                   89.848(3)
_cell_measurement_reflns_used    12697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.8800
_cell_measurement_theta_min      3.6710
_cell_volume                     42496(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -108
_diffrn_reflns_number            98322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         2.939
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             13824
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 3557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       0.00006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1484
_refine_ls_number_reflns         25951
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1834P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2755
_refine_ls_wR_factor_ref         0.3379
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13693
_reflns_number_total             25951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc02049c2.cif
_cod_data_source_block           R-CHDA-FRP-8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        42496(5)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_database_code               7125318
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.875
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C17A
 1.54 with sigma of 0.02
 C7EB-C38
 1.54 with sigma of 0.02
 H1CA-H83B
 2.5 with sigma of 0.02
3. Rigid bond restraints
 N24, C4BA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8BA, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6BA, C99
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C83, N5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C68, C101, C2BA, C24, C24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4BA, N24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N44, C1FA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C19 \\sim C8BA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C6BA \\sim C99: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C83 \\sim N5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C24 \\sim C2BA \\sim C24A \\sim C101 \\sim C68: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
N24 \\sim C4BA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N44 \\sim C1FA: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C7EA) = Uanis(C7EB)
Uanis(C4DA) = Uanis(C4DB)
Uanis(C24) = Uanis(C24A)
Uanis(C17) = Uanis(C17A)
Uanis(C5FA) = Uanis(C5FB)
Uanis(C45) = Uanis(C45A)
5. Others
 Sof(H38C)=Sof(H38D)=Sof(C7EB)=Sof(H7ED)=Sof(H7EE)=Sof(H7EF)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(C7EA)=Sof(H7EA)=Sof(H7EB)=Sof(H7EC)=FVAR(1)
 Sof(H56C)=Sof(H56D)=Sof(C4DB)=Sof(H4DD)=Sof(H4DE)=Sof(H4DF)=1-FVAR(2)
 Sof(H56A)=Sof(H56B)=Sof(C4DA)=Sof(H4DA)=Sof(H4DB)=Sof(H4DC)=FVAR(2)
 Sof(H2BC)=Sof(H2BD)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(3)
 Sof(H2BA)=Sof(H2BB)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(3)
 Sof(H5BC)=Sof(H5BD)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(4)
 Sof(H5AA)=Sof(H5AB)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(4)
 Sof(H2EC)=Sof(H2ED)=Sof(C5FB)=Sof(H5FD)=Sof(H5FE)=Sof(H5FF)=1-FVAR(5)
 Sof(H2EA)=Sof(H2EB)=Sof(C5FA)=Sof(H5FA)=Sof(H5FB)=Sof(H5FC)=FVAR(5)
 Sof(H49C)=Sof(H49D)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(6)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(H49A)=Sof(H49B)=FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C0FA(H0FA), C4EA(H4EA), C13(H13), C8EA(H8EA), C20(H20), C6CA(H6CA),
 C0EA(H0EA), C4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C3CA(H3CA,H3CB), C56(H56A,H56B), C56(H56C,H56D), C60(H60A,H60B), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C78(H78A,H78B), C81(H81A,H81B),
 C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C87(H87A,H87B), C96(H96A,H96B),
  C101(H10A,H10B), C1(H1A,H1B), C3DA(H3DA,H3DB), C15(H15A,H15B), C18(H18A,H18B),
  C2EA(H2EA,H2EB), C2EA(H2EC,H2ED), C5CA(H5CA,H5CB), C2BA(H2BA,H2BB), C2BA(H2BC,
 H2BD), C9EA(H9EA,H9EB), C3FA(H3FA,H3FB), C7(H7A,H7B), C22(H22A,H22B), C23(H23A,
 H23B), C25(H25A,H25B), C27(H27A,H27B), C5DA(H5DA,H5DB), C35(H35A,H35B),
 C38(H38A,H38B), C38(H38C,H38D), C40(H40A,H40B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C46(H46A,H46B), C49(H49A,H49B), C49(H49C,H49D), C50(H50A,
 H50B), C3(H3A,H3B), C5(H5AA,H5AB), C5(H5BC,H5BD), C7FA(H7FA,H7FB), C8(H8A,H8B),
  C9(H9A,H9B), C16(H16A,H16B), C4FA(H4FA,H4FB)
6.c Me refined with riding coordinates:
 C5AA(H5AC,H5AD,H5AE), C3EA(H3EA,H3EB,H3EC), C24(H24A,H24B,H24C), C9CA(H9CA,
 H9CB,H9CC), C4DA(H4DA,H4DB,H4DC), C45(H45A,H45B,H45C), C17(H17A,H17B,H17C),
 C7EA(H7EA,H7EB,H7EC), C5FA(H5FA,H5FB,H5FC), C7EB(H7ED,H7EE,H7EF), C4DB(H4DD,
 H4DE,H4DF), C24A(H24D,H24E,H24F), C17A(H17D,H17E,H17F), C5FB(H5FD,H5FE,H5FF),
 C45A(H45D,H45E,H45F)
6.d Aromatic/amide H refined with riding coordinates:
 C6DA(H6DA), C2AA(H2AA), C1AA(H1AA), C12(H12), C1DA(H1DA), C7DA(H7DA),
 C2CA(H2CA), C26(H26), C30(H30), C8DA(H8DA), C36(H36), C0CA(H0CA), C39(H39),
 C1CA(H1CA), C8CA(H8CA), C51(H51), C52(H52), C58(H58), C59(H59), C61(H61),
 C63(H63), C66(H66), C72(H72), C73(H73), C76(H76), C77(H77), C86(H86), C97(H97),
  C99(H99), C7AA(H7AA), C5EA(H5EA), C6BA(H6BA), C14(H14), C0DA(H0DA),
 C6EA(H6EA), C6FA(H6FA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'y, x, -z+1/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N0AA N -0.2272(3) -0.6224(3) -0.06309(5) 0.102(2) Uani 1 1 d . . . . .
N2AA N -0.1877(3) -0.6610(3) -0.11385(4) 0.101(2) Uani 1 1 d . . . . .
N1AA N -0.1110(3) -0.7400(4) -0.07337(4) 0.106(2) Uani 1 1 d . . . . .
C6DA C 0.1020(4) -0.6310(4) -0.13021(6) 0.099(2) Uani 1 1 d . . . . .
H6DA H 0.1175 -0.6455 -0.1224 0.119 Uiso 1 1 calc R . . . .
N7AA N -0.1262(3) -0.6492(5) 0.00114(5) 0.128(3) Uani 1 1 d . . . . .
N5 N 0.1840(3) -0.3625(4) -0.11006(6) 0.1018(18) Uani 1 1 d . U . . .
N4BA N 0.1024(4) -0.6518(4) -0.14324(6) 0.111(2) Uani 1 1 d . . . . .
C3AA C -0.1036(4) -0.7282(4) -0.09849(5) 0.100(2) Uani 1 1 d . . . . .
C2AA C -0.1226(4) -0.6694(5) -0.01191(6) 0.110(3) Uani 1 1 d . . . . .
H2AA H -0.0970 -0.6892 -0.0133 0.133 Uiso 1 1 calc R . . . .
C4CA C -0.0085(4) -0.4815(4) -0.09876(8) 0.098(2) Uani 1 1 d . . . . .
C6AA C -0.1750(4) -0.6673(4) -0.09865(6) 0.095(2) Uani 1 1 d . . . . .
C6 C -0.1396(4) -0.7029(4) -0.07700(6) 0.099(2) Uani 1 1 d . . . . .
C9DA C 0.0781(4) -0.5852(4) -0.12699(7) 0.098(2) Uani 1 1 d . . . . .
C0AA C 0.0228(3) -0.5167(4) -0.09437(6) 0.094(2) Uani 1 1 d . . . . .
C1AA C -0.0581(4) -0.7927(4) -0.08774(6) 0.104(3) Uani 1 1 d . . . . .
H1AA H -0.0534 -0.8145 -0.0796 0.125 Uiso 1 1 calc R . . . .
C4AA C 0.1909(4) -0.3632(4) -0.08183(7) 0.101(2) Uani 1 1 d . . . . .
C10 C -0.1672(4) -0.6733(4) -0.06775(6) 0.103(3) Uani 1 1 d . . . . .
C11 C -0.0381(4) -0.4587(5) -0.08846(7) 0.103(2) Uani 1 1 d . . . . .
C12 C -0.2993(5) -0.4987(6) -0.11093(9) 0.123(3) Uani 1 1 d . . . . .
H12 H -0.3082 -0.4884 -0.1015 0.148 Uiso 1 1 calc R . . . .
N13 N -0.0041(3) -0.4739(3) -0.11406(5) 0.0960(17) Uani 1 1 d . . . . .
C5BA C 0.0419(4) -0.5366(4) -0.10810(6) 0.092(2) Uani 1 1 d . . . . .
C1EA C 0.1680(4) -0.3454(5) -0.06905(7) 0.105(2) Uani 1 1 d . . . . .
N5AA N 0.0791(4) -0.2674(4) -0.08185(7) 0.1078(19) Uani 1 1 d . . . . .
C1DA C -0.0349(4) -0.7974(4) -0.10157(6) 0.102(2) Uani 1 1 d . . . . .
H1DA H -0.0125 -0.8208 -0.1027 0.123 Uiso 1 1 calc R . . . .
C2FA C -0.2011(4) -0.6364(4) -0.08979(5) 0.094(2) Uani 1 1 d . . . . .
C8AA C -0.1403(4) -0.6971(4) -0.09280(5) 0.097(2) Uani 1 1 d . . . . .
C19 C 0.0541(4) -0.5512(4) -0.05679(6) 0.106(2) Uani 1 1 d . U . . .
C7DA C 0.0642(4) -0.5521(4) -0.13805(7) 0.099(2) Uani 1 1 d . . . . .
H7DA H 0.0727 -0.5572 -0.1479 0.119 Uiso 1 1 calc R . . . .
C9AA C -0.0449(5) -0.7671(4) -0.11388(6) 0.106(3) Uani 1 1 d . . . . .
C9BA C 0.1342(4) -0.3107(5) -0.06959(8) 0.105(2) Uani 1 1 d . . . . .
C7BA C -0.2738(5) -0.5462(5) -0.11203(8) 0.116(3) Uani 1 1 d . . . . .
N24 N 0.0626(3) -0.5511(3) -0.07211(5) 0.0997(19) Uani 1 1 d . U . . .
C2CA C -0.0157(5) -0.7670(4) -0.12855(6) 0.108(3) Uani 1 1 d . . . . .
H2CA H -0.0309 -0.7549 -0.1369 0.129 Uiso 1 1 calc R . . . .
C26 C 0.0819(5) -0.5708(4) -0.04585(7) 0.110(3) Uani 1 1 d . . . . .
H26 H 0.1110 -0.5858 -0.0482 0.132 Uiso 1 1 calc R . . . .
C4BA C 0.0287(4) -0.5240(4) -0.07927(7) 0.096(2) Uani 1 1 d . U . . .
C28 C 0.0214(4) -0.5422(5) -0.02803(8) 0.110(3) Uani 1 1 d . . . . .
C29 C -0.2006(4) -0.6441(4) -0.07450(6) 0.098(2) Uani 1 1 d . . . . .
C30 C -0.1429(4) -0.6771(4) -0.03882(6) 0.103(3) Uani 1 1 d . . . . .
H30 H -0.1145 -0.6941 -0.0398 0.124 Uiso 1 1 calc R . . . .
C31 C 0.1740(4) -0.3486(4) -0.09581(7) 0.101(2) Uani 1 1 d . . . . .
C32 C -0.2105(4) -0.6378(4) -0.04945(6) 0.105(3) Uani 1 1 d . . . . .
C33 C -0.1709(4) -0.6667(4) -0.05149(5) 0.098(2) Uani 1 1 d . . . . .
N34 N 0.0284(5) -0.7822(4) -0.13042(5) 0.115(3) Uani 1 1 d . . . . .
C8DA C -0.2708(5) -0.5701(5) -0.12600(7) 0.112(3) Uani 1 1 d . . . . .
H8DA H -0.2870 -0.5592 -0.1343 0.134 Uiso 1 1 calc R . . . .
C36 C 0.2420(5) -0.4336(5) -0.05263(8) 0.109(3) Uani 1 1 d . . . . .
H36 H 0.2312 -0.4410 -0.0426 0.131 Uiso 1 1 calc R . . . .
C37 C 0.0710(5) -0.2601(5) -0.06683(8) 0.108(2) Uani 1 1 d . . . . .
C0CA C -0.0798(4) -0.7341(4) -0.11240(6) 0.099(2) Uani 1 1 d . . . . .
H0CA H -0.0876 -0.7154 -0.1208 0.119 Uiso 1 1 calc R . . . .
C39 C 0.1085(5) -0.2161(5) -0.14524(9) 0.117(3) Uani 1 1 d . . . . .
H39 H 0.0920 -0.1927 -0.1402 0.140 Uiso 1 1 calc R . . . .
N40 N 0.3753(4) -0.4806(4) -0.07501(6) 0.112(2) Uani 1 1 d . . . . .
N41 N 0.1836(4) -0.3719(4) -0.05639(6) 0.1023(18) Uani 1 1 d . . . . .
C2DA C 0.2188(4) -0.4007(4) -0.06120(7) 0.099(2) Uani 1 1 d . . . . .
C3CA C -0.0481(4) -0.7449(5) -0.05149(5) 0.110(3) Uani 1 1 d . . . . .
H3CA H -0.0154 -0.7444 -0.0582 0.132 Uiso 1 1 calc R . . . .
H3CB H -0.0338 -0.6996 -0.0488 0.132 Uiso 1 1 calc R . . . .
N44 N -0.0575(4) -0.4368(4) -0.06453(6) 0.115(2) Uani 1 1 d . U . . .
C7CA C 0.1083(5) -0.2818(5) -0.05845(8) 0.114(3) Uani 1 1 d . . . . .
C1CA C 0.2674(4) -0.4180(4) -0.08266(7) 0.099(2) Uani 1 1 d . . . . .
H1CA H 0.2772 -0.4118 -0.0928 0.119 Uiso 1 1 calc DR . . . .
C47 C 0.1228(5) -0.2614(5) -0.13677(8) 0.105(2) Uani 1 1 d . . . . .
C48 C 0.2267(4) -0.3958(5) -0.07681(7) 0.104(2) Uani 1 1 d . . . . .
C8CA C 0.0663(4) -0.5781(4) -0.11207(7) 0.097(2) Uani 1 1 d . . . . .
H8CA H 0.0747 -0.6011 -0.1048 0.117 Uiso 1 1 calc R . . . .
C8BA C 0.0144(4) -0.5236(5) -0.05380(7) 0.107(3) Uani 1 1 d . U . . .
C51 C 0.1457(4) -0.3005(5) -0.14396(8) 0.105(2) Uani 1 1 d . . . . .
H51 H 0.1473 -0.3016 -0.1543 0.126 Uiso 1 1 calc R . . . .
C52 C -0.0022(5) -0.5224(5) -0.03912(7) 0.110(3) Uani 1 1 d . . . . .
H52 H -0.0311 -0.5072 -0.0369 0.132 Uiso 1 1 calc R . . . .
C53 C 0.1405(4) -0.3101(5) -0.09700(8) 0.104(2) Uani 1 1 d . . . . .
C54 C 0.1636(4) -0.3334(4) -0.12021(8) 0.099(2) Uani 1 1 d . . . . .
C55 C -0.2207(4) -0.6243(4) -0.11467(6) 0.100(2) Uani 1 1 d . . . . .
C56 C -0.0869(6) -0.4173(6) -0.14266(11) 0.132(4) Uani 1 1 d . . . . .
H56A H -0.0722 -0.3761 -0.1374 0.158 Uiso 0.559(13) 1 calc R . P A 1
H56B H -0.0587 -0.4078 -0.1513 0.158 Uiso 0.559(13) 1 calc R . P A 1
H56C H -0.0765 -0.3770 -0.1374 0.158 Uiso 0.441(13) 1 calc R . P A 2
H56D H -0.1322 -0.4380 -0.1461 0.158 Uiso 0.441(13) 1 calc R . P A 2
C58 C 0.1103(5) -0.2741(5) -0.04310(8) 0.111(3) Uani 1 1 d . . . . .
H58 H 0.1344 -0.2874 -0.0373 0.133 Uiso 1 1 calc R . . . .
C59 C 0.1651(4) -0.3356(5) -0.13575(7) 0.101(2) Uani 1 1 d . . . . .
H59 H 0.1796 -0.3615 -0.1404 0.122 Uiso 1 1 calc R . . . .
C60 C -0.2589(5) -0.5348(5) -0.06176(8) 0.112(3) Uani 1 1 d . . . . .
H60A H -0.2404 -0.5227 -0.0518 0.134 Uiso 1 1 calc R . . . .
H60B H -0.2246 -0.5076 -0.0688 0.134 Uiso 1 1 calc R . . . .
C61 C -0.2542(4) -0.5644(5) -0.09934(8) 0.111(3) Uani 1 1 d . . . . .
H61 H -0.2581 -0.5483 -0.0901 0.133 Uiso 1 1 calc R . . . .
N62 N 0.1176(4) -0.2077(4) -0.15907(7) 0.116(2) Uani 1 1 d . . . . .
C63 C -0.1074(5) -0.4074(5) -0.10013(9) 0.112(3) Uani 1 1 d . . . . .
H63 H -0.1029 -0.4167 -0.1100 0.134 Uiso 1 1 calc R . . . .
C64 C -0.0883(4) -0.7556(4) -0.08618(5) 0.093(2) Uani 1 1 d . . . . .
C66 C -0.2437(5) -0.6099(5) -0.12721(7) 0.114(3) Uani 1 1 d . . . . .
H66 H -0.2410 -0.6268 -0.1364 0.136 Uiso 1 1 calc R . . . .
C67 C -0.2811(4) -0.6060(5) -0.06453(7) 0.105(2) Uani 1 1 d . . . . .
H67A H -0.3160 -0.6328 -0.0575 0.126 Uiso 1 1 calc R . . . .
H67B H -0.2995 -0.6176 -0.0745 0.126 Uiso 1 1 calc R . . . .
C68 C 0.0377(5) -0.2590(5) -0.09272(9) 0.115(3) Uani 1 1 d . U . . .
H68A H -0.0070 -0.2787 -0.0889 0.138 Uiso 1 1 calc R . . . .
H68B H 0.0363 -0.2823 -0.1018 0.138 Uiso 1 1 calc R . . . .
C69 C -0.0146(4) -0.4293(4) -0.12333(8) 0.103(2) Uani 1 1 d . . . . .
H69A H 0.0232 -0.4061 -0.1299 0.123 Uiso 1 1 calc R . . . .
H69B H -0.0164 -0.3967 -0.1170 0.123 Uiso 1 1 calc R . . . .
C70 C 0.1186(5) -0.2960(5) -0.08355(8) 0.111(3) Uani 1 1 d . . . . .
C71 C -0.1574(4) -0.6622(4) -0.02459(5) 0.108(3) Uani 1 1 d . . . . .
C72 C 0.1208(5) -0.2609(5) -0.12123(8) 0.107(2) Uani 1 1 d . . . . .
H72 H 0.1075 -0.2341 -0.1165 0.129 Uiso 1 1 calc R . . . .
C73 C 0.3376(5) -0.4654(5) -0.08161(8) 0.111(3) Uani 1 1 d . . . . .
H73 H 0.3383 -0.4655 -0.0920 0.133 Uiso 1 1 calc R . . . .
C76 C -0.2275(5) -0.6261(5) -0.03559(6) 0.119(3) Uani 1 1 d . . . . .
H76 H -0.2562 -0.6095 -0.0347 0.142 Uiso 1 1 calc R . . . .
C77 C 0.0388(4) -0.5129(4) -0.13485(7) 0.099(2) Uani 1 1 d . . . . .
H77 H 0.0304 -0.4903 -0.1423 0.118 Uiso 1 1 calc R . . . .
C78 C -0.1134(4) -0.7735(4) -0.05949(5) 0.105(3) Uani 1 1 d . . . . .
H78A H -0.1290 -0.8197 -0.0616 0.125 Uiso 1 1 calc R . . . .
H78B H -0.1453 -0.7716 -0.0529 0.125 Uiso 1 1 calc R . . . .
C79 C -0.0789(5) -0.4239(5) -0.08942(8) 0.115(3) Uani 1 1 d . . . . .
C81 C -0.0775(4) -0.4628(5) -0.13285(8) 0.102(2) Uani 1 1 d . . . . .
H81A H -0.0764 -0.4964 -0.1389 0.123 Uiso 1 1 calc R . . . .
H81B H -0.1154 -0.4847 -0.1263 0.123 Uiso 1 1 calc R . . . .
C83 C 0.2022(4) -0.4107(5) -0.11531(8) 0.108(2) Uani 1 1 d . U . . .
H83A H 0.1733 -0.4362 -0.1234 0.130 Uiso 1 1 calc R . . . .
H83B H 0.1963 -0.4410 -0.1073 0.130 Uiso 1 1 calc DR . . . .
C84 C -0.1832(4) -0.6966(4) -0.12655(6) 0.099(2) Uani 1 1 d . . . . .
H84A H -0.2246 -0.7163 -0.1320 0.118 Uiso 1 1 calc R . . . .
H84B H -0.1763 -0.7321 -0.1231 0.118 Uiso 1 1 calc R . . . .
C85 C 0.1146(4) -0.5637(4) -0.07778(7) 0.102(2) Uani 1 1 d . . . . .
H85A H 0.1523 -0.5426 -0.0712 0.122 Uiso 1 1 calc R . . . .
H85B H 0.1287 -0.5428 -0.0874 0.122 Uiso 1 1 calc R . . . .
C86 C 0.2823(4) -0.4559(4) -0.05914(7) 0.104(2) Uani 1 1 d . . . . .
H86 H 0.3010 -0.4755 -0.0534 0.125 Uiso 1 1 calc R . . . .
C87 C -0.1245(5) -0.6893(5) -0.15073(7) 0.119(3) Uani 1 1 d . . . . .
H87A H -0.0813 -0.6644 -0.1553 0.142 Uiso 1 1 calc R . . B .
H87B H -0.1312 -0.7322 -0.1479 0.142 Uiso 1 1 calc R . . B .
C88 C -0.1451(5) -0.3757(5) -0.09679(10) 0.117(3) Uani 1 1 d . . . . .
C91 C 0.0259(4) -0.5077(4) -0.12001(6) 0.0899(18) Uani 1 1 d . . . . .
C92 C -0.2286(4) -0.6065(4) -0.10016(6) 0.102(2) Uani 1 1 d . . . . .
C93 C -0.0310(5) -0.4687(5) -0.07316(8) 0.107(2) Uani 1 1 d . . . . .
C96 C -0.1278(5) -0.6523(4) -0.13680(6) 0.108(3) Uani 1 1 d . . . . .
H96A H -0.0862 -0.6341 -0.1315 0.129 Uiso 1 1 calc R . . . .
H96B H -0.1337 -0.6158 -0.1399 0.129 Uiso 1 1 calc R . . . .
C97 C 0.0647(5) -0.5675(5) -0.03103(8) 0.122(3) Uani 1 1 d . . . . .
H97 H 0.0812 -0.5814 -0.0233 0.146 Uiso 1 1 calc R . . . .
C98 C 0.2933(4) -0.4477(4) -0.07455(8) 0.105(2) Uani 1 1 d . . . . .
C99 C -0.1477(5) -0.3603(5) -0.08187(10) 0.116(3) Uani 1 1 d . U . . .
H99 H -0.1691 -0.3371 -0.0794 0.139 Uiso 1 1 calc R . . . .
C101 C 0.0620(6) -0.1883(6) -0.09632(9) 0.122(3) Uani 1 1 d . U . . .
H10A H 0.1058 -0.1690 -0.1006 0.146 Uiso 1 1 calc R . . . .
H10B H 0.0653 -0.1645 -0.0872 0.146 Uiso 1 1 calc R . . . .
C1 C 0.4321(7) -0.5446(6) -0.07646(10) 0.136(4) Uani 1 1 d . . . . .
H1A H 0.4404 -0.5372 -0.0659 0.163 Uiso 1 1 calc R . . . .
H1B H 0.3908 -0.5856 -0.0778 0.163 Uiso 1 1 calc R . . . .
C7AA C 0.0381(5) -0.2287(5) -0.04544(9) 0.115(3) Uani 1 1 d . . . . .
H7AA H 0.0137 -0.2122 -0.0408 0.138 Uiso 1 1 calc R . . . .
C3DA C 0.2917(6) -0.4235(6) -0.12866(10) 0.133(3) Uani 1 1 d . . . . .
H3DA H 0.3393 -0.4026 -0.1298 0.159 Uiso 1 1 calc R . . . .
H3DB H 0.2768 -0.4634 -0.1228 0.159 Uiso 1 1 calc R . . . .
C5EA C 0.0358(5) -0.2350(5) -0.06034(9) 0.114(3) Uani 1 1 d . . . . .
H5EA H 0.0107 -0.2225 -0.0661 0.136 Uiso 1 1 calc R . . . .
C15 C 0.2741(5) -0.3764(5) -0.12060(9) 0.114(3) Uani 1 1 d . . . . .
H15A H 0.3030 -0.3573 -0.1121 0.137 Uiso 1 1 calc R . . . .
H15B H 0.2818 -0.3406 -0.1273 0.137 Uiso 1 1 calc R . . . .
C18 C 0.4865(7) -0.5512(7) -0.08342(11) 0.157(6) Uani 1 1 d . . . . .
H18A H 0.4747 -0.5660 -0.0936 0.188 Uiso 1 1 calc R . . . .
H18B H 0.4917 -0.5843 -0.0781 0.188 Uiso 1 1 calc R . . . .
C21 C 0.4256(5) -0.4872(5) -0.08317(8) 0.114(3) Uani 1 1 d . . . . .
H21 H 0.4102 -0.4990 -0.0935 0.137 Uiso 1 1 calc R . . . .
C0BA C 0.0014(4) -0.5023(5) -0.06802(7) 0.104(2) Uani 1 1 d . . . . .
C2EA C 0.1509(7) -0.6449(7) -0.08446(11) 0.144(4) Uani 1 1 d . . . . .
H2EA H 0.1329 -0.6874 -0.0894 0.173 Uiso 0.546(16) 1 calc R . P C 1
H2EB H 0.1761 -0.6110 -0.0918 0.173 Uiso 0.546(16) 1 calc R . P C 1
H2EC H 0.1844 -0.6242 -0.0768 0.173 Uiso 0.454(16) 1 calc R . P C 2
H2ED H 0.1683 -0.6170 -0.0932 0.173 Uiso 0.454(16) 1 calc R . P C 2
C6BA C -0.1204(5) -0.3778(5) -0.07108(9) 0.116(3) Uani 1 1 d . U . . .
H6BA H -0.1231 -0.3667 -0.0613 0.139 Uiso 1 1 calc R . . . .
C5CA C 0.0949(5) -0.6365(5) -0.07936(7) 0.113(3) Uani 1 1 d . . . . .
H5CA H 0.0792 -0.6584 -0.0698 0.135 Uiso 1 1 calc R . . . .
H5CB H 0.0588 -0.6576 -0.0864 0.135 Uiso 1 1 calc R . . . .
C3BA C 0.0769(5) -0.2468(6) -0.03662(9) 0.122(3) Uani 1 1 d . . . . .
C1BA C 0.1378(4) -0.2988(4) -0.11281(7) 0.096(2) Uani 1 1 d . . . . .
C2BA C 0.0161(7) -0.1805(6) -0.10721(11) 0.139(3) Uani 1 1 d . U . . .
H2BA H -0.0283 -0.2021 -0.1032 0.167 Uiso 0.764(17) 1 calc R . P D 1
H2BB H 0.0151 -0.2018 -0.1165 0.167 Uiso 0.764(17) 1 calc R . P D 1
H2BC H 0.0419 -0.1392 -0.1125 0.167 Uiso 0.236(17) 1 calc R . P D 2
H2BD H 0.0007 -0.2159 -0.1145 0.167 Uiso 0.236(17) 1 calc R . P D 2
C5AA C 0.2624(10) -0.4392(10) -0.14231(12) 0.190(7) Uani 1 1 d . . . . .
H5AC H 0.2154 -0.4590 -0.1412 0.284 Uiso 1 1 calc R . . . .
H5AD H 0.2723 -0.4699 -0.1472 0.284 Uiso 1 1 calc R . . . .
H5AE H 0.2788 -0.3999 -0.1482 0.284 Uiso 1 1 calc R . . . .
N1 N -0.3095(4) -0.4717(5) -0.12219(8) 0.133(3) Uani 1 1 d . . . . .
N2 N 0.0675(4) -0.1936(5) -0.01452(8) 0.125(3) Uani 1 1 d . . . . .
N3 N -0.2268(5) -0.3521(5) -0.10624(10) 0.140(3) Uani 1 1 d . . . . .
C9EA C -0.3870(12) -0.3671(14) -0.1306(2) 0.235(13) Uani 1 1 d . . . . .
H9EA H -0.4145 -0.3690 -0.1389 0.282 Uiso 1 1 calc R . . . .
H9EB H -0.4115 -0.3726 -0.1215 0.282 Uiso 1 1 calc R . . . .
C3FA C -0.1158(5) -0.6633(7) 0.02746(7) 0.158(5) Uani 1 1 d . . . . .
H3FA H -0.1291 -0.6306 0.0292 0.190 Uiso 1 1 calc R . . . .
H3FB H -0.1551 -0.7066 0.0275 0.190 Uiso 1 1 calc R . . . .
C0FA C -0.2634(6) -0.3522(7) -0.11917(11) 0.140(4) Uani 1 1 d . . . . .
H0FA H -0.2379 -0.3456 -0.1283 0.168 Uiso 1 1 calc R . . . .
C7 C 0.1792(10) -0.7412(9) -0.16161(10) 0.181(8) Uani 1 1 d . . . . .
H7A H 0.2068 -0.7398 -0.1534 0.217 Uiso 1 1 calc R . . . .
H7B H 0.2045 -0.7325 -0.1707 0.217 Uiso 1 1 calc R . . . .
C4EA C -0.0815(5) -0.6509(7) 0.01230(7) 0.148(5) Uani 1 1 d . . . . .
H4EA H -0.0696 -0.6846 0.0100 0.178 Uiso 1 1 calc R . . . .
N9 N 0.0153(4) -0.5712(5) -0.00213(6) 0.137(3) Uani 1 1 d . . . . .
C3EA C 0.2060(8) -0.3142(7) -0.00193(10) 0.174(6) Uani 1 1 d . . . . .
H3EA H 0.2184 -0.2694 -0.0043 0.261 Uiso 1 1 calc R . . . .
H3EB H 0.2450 -0.3179 -0.0011 0.261 Uiso 1 1 calc R . . . .
H3EC H 0.1826 -0.3264 0.0074 0.261 Uiso 1 1 calc R . . . .
C13 C 0.1728(7) -0.0907(5) -0.16709(10) 0.127(3) Uani 1 1 d . . . . .
H13 H 0.2056 -0.0982 -0.1721 0.152 Uiso 1 1 calc R . . . .
C14 C 0.0866(5) -0.2299(6) -0.02069(9) 0.120(3) Uani 1 1 d . . . . .
H14 H 0.1077 -0.2467 -0.0149 0.144 Uiso 1 1 calc R . . . .
C8EA C -0.3241(7) -0.4161(7) -0.11928(12) 0.141(4) Uani 1 1 d . . . . .
H8EA H -0.3469 -0.4233 -0.1097 0.169 Uiso 1 1 calc R . . . .
C20 C 0.1039(6) -0.1577(5) -0.16590(10) 0.122(3) Uani 1 1 d . . . . .
H20 H 0.0740 -0.1510 -0.1595 0.146 Uiso 1 1 calc R . . . .
C22 C -0.0940(7) -0.4415(7) -0.03831(9) 0.145(4) Uani 1 1 d . . . . .
H22A H -0.1112 -0.4889 -0.0386 0.174 Uiso 1 1 calc R . . . .
H22B H -0.1298 -0.4339 -0.0410 0.174 Uiso 1 1 calc R . . . .
C23 C 0.1606(6) -0.3611(6) -0.01452(9) 0.137(4) Uani 1 1 d . . . . .
H23A H 0.1465 -0.4066 -0.0120 0.164 Uiso 1 1 calc R . . . .
H23B H 0.1215 -0.3569 -0.0155 0.164 Uiso 1 1 calc R . . . .
C24 C 0.0394(10) -0.1062(10) -0.11015(19) 0.163(5) Uani 0.764(17) 1 d . U P D 1
H24A H 0.0399 -0.0851 -0.1009 0.244 Uiso 0.764(17) 1 calc R . P D 1
H24B H 0.0095 -0.1030 -0.1170 0.244 Uiso 0.764(17) 1 calc R . P D 1
H24C H 0.0830 -0.0849 -0.1143 0.244 Uiso 0.764(17) 1 calc R . P D 1
C25 C 0.0260(6) -0.5735(8) 0.02481(7) 0.192(8) Uani 1 1 d . . . . .
H25A H 0.0626 -0.5285 0.0250 0.230 Uiso 1 1 calc R . . . .
H25B H 0.0438 -0.6026 0.0230 0.230 Uiso 1 1 calc R . . . .
C9CA C -0.1770(6) -0.6976(6) -0.16166(7) 0.140(4) Uani 1 1 d . . . E 1
H9CA H -0.2196 -0.7217 -0.1570 0.211 Uiso 1 1 calc R . . E 1
H9CB H -0.1756 -0.7216 -0.1702 0.211 Uiso 1 1 calc R . . E 1
H9CC H -0.1693 -0.6550 -0.1647 0.211 Uiso 1 1 calc R . . E 1
C27 C 0.1606(7) -0.6886(7) -0.15943(8) 0.147(5) Uani 1 1 d . . . . .
H27A H 0.1339 -0.6890 -0.1677 0.176 Uiso 1 1 calc R . . . .
H27B H 0.2002 -0.6455 -0.1590 0.176 Uiso 1 1 calc R . . . .
C5DA C -0.0104(7) -0.5909(10) 0.04027(8) 0.231(10) Uani 1 1 d . . . . .
H5DA H 0.0195 -0.5886 0.0480 0.278 Uiso 1 1 calc R . . . .
H5DB H -0.0243 -0.5592 0.0426 0.278 Uiso 1 1 calc R . . . .
C0DA C -0.1795(6) -0.3643(6) -0.10848(9) 0.128(3) Uani 1 1 d . . . . .
H0DA H -0.1672 -0.3658 -0.1182 0.154 Uiso 1 1 calc R . . . .
C6CA C -0.0203(6) -0.5809(6) 0.01242(7) 0.151(5) Uani 1 1 d . . . . .
H6CA H -0.0342 -0.5478 0.0135 0.181 Uiso 1 1 calc R . . . .
C4DA C -0.1541(9) -0.4417(9) -0.14769(16) 0.119(4) Uani 0.559(13) 1 d . . P A 1
H4DA H -0.1822 -0.4493 -0.1392 0.179 Uiso 0.559(13) 1 calc R . P A 1
H4DB H -0.1692 -0.4823 -0.1530 0.179 Uiso 0.559(13) 1 calc R . P A 1
H4DC H -0.1555 -0.4096 -0.1541 0.179 Uiso 0.559(13) 1 calc R . P A 1
C35 C 0.0723(7) -0.1824(7) -0.18062(11) 0.145(4) Uani 1 1 d . . . . .
H35A H 0.0301 -0.2225 -0.1793 0.174 Uiso 1 1 calc R . . . .
H35B H 0.1002 -0.1925 -0.1868 0.174 Uiso 1 1 calc R . . . .
C38 C -0.0737(7) -0.4183(8) -0.02302(9) 0.155(5) Uani 1 1 d D . . . .
H38A H -0.0353 -0.4226 -0.0209 0.187 Uiso 0.807(17) 1 calc R . P F 1
H38B H -0.0588 -0.3714 -0.0229 0.187 Uiso 0.807(17) 1 calc R . P F 1
H38C H -0.0623 -0.4518 -0.0206 0.187 Uiso 0.193(17) 1 calc R . P F 2
H38D H -0.1185 -0.4370 -0.0193 0.187 Uiso 0.193(17) 1 calc R . P F 2
C0EA C 0.1216(7) -0.7015(6) -0.14485(7) 0.134(4) Uani 1 1 d . . . . .
H0EA H 0.1494 -0.6989 -0.1364 0.161 Uiso 1 1 calc R . . . .
C40 C 0.1991(5) -0.3426(5) -0.02926(7) 0.115(3) Uani 1 1 d . . . . .
H40A H 0.2150 -0.2964 -0.0315 0.138 Uiso 1 1 calc R . . . .
H40B H 0.2370 -0.3489 -0.0284 0.138 Uiso 1 1 calc R . . . .
C42 C -0.3714(8) -0.4246(9) -0.13204(14) 0.184(7) Uani 1 1 d . . . . .
H42A H -0.4117 -0.4670 -0.1313 0.221 Uiso 1 1 calc R . . . .
H42B H -0.3509 -0.4224 -0.1416 0.221 Uiso 1 1 calc R . . . .
C43 C -0.0697(6) -0.6594(9) 0.03972(7) 0.184(7) Uani 1 1 d . . . . .
H43A H -0.0927 -0.6698 0.0492 0.220 Uiso 1 1 calc R . . . .
H43B H -0.0556 -0.6914 0.0379 0.220 Uiso 1 1 calc R . . . .
C44 C -0.2792(9) -0.2956(8) -0.11693(14) 0.183(7) Uani 1 1 d . . . . .
H44A H -0.2389 -0.2530 -0.1170 0.219 Uiso 1 1 calc R . . . .
H44B H -0.3018 -0.3008 -0.1075 0.219 Uiso 1 1 calc R . . . .
C45 C 0.0164(8) -0.7489(11) -0.03021(12) 0.163(8) Uani 0.671(15) 1 d . . P G 1
H45A H 0.0487 -0.7490 -0.0368 0.245 Uiso 0.671(15) 1 calc R . P G 1
H45B H 0.0142 -0.7724 -0.0213 0.245 Uiso 0.671(15) 1 calc R . P G 1
H45C H 0.0288 -0.7042 -0.0278 0.245 Uiso 0.671(15) 1 calc R . P G 1
C46 C -0.0421(6) -0.4105(7) -0.04939(8) 0.137(4) Uani 1 1 d . . . . .
H46A H -0.0044 -0.4135 -0.0459 0.164 Uiso 1 1 calc R . . . .
H46B H -0.0286 -0.3640 -0.0498 0.164 Uiso 1 1 calc R . . . .
C49 C -0.0506(5) -0.7824(6) -0.03777(7) 0.130(4) Uani 1 1 d . . . . .
H49A H -0.0629 -0.8273 -0.0404 0.156 Uiso 0.671(15) 1 calc R . P G 1
H49B H -0.0837 -0.7840 -0.0310 0.156 Uiso 0.671(15) 1 calc R . P G 1
H49C H -0.0886 -0.7892 -0.0320 0.156 Uiso 0.329(15) 1 calc R . P G 2
H49D H -0.0116 -0.7544 -0.0319 0.156 Uiso 0.329(15) 1 calc R . P G 2
C50 C 0.1547(5) -0.3852(4) -0.04155(7) 0.107(2) Uani 1 1 d . . . . .
H50A H 0.1399 -0.4310 -0.0391 0.128 Uiso 1 1 calc R . . . .
H50B H 0.1160 -0.3801 -0.0418 0.128 Uiso 1 1 calc R . . . .
C1FA C -0.0873(4) -0.4132(5) -0.07432(8) 0.115(2) Uani 1 1 d . U . . .
C3 C 0.0618(8) -0.1284(8) -0.18838(12) 0.156(5) Uani 1 1 d . . . . .
H3A H 0.0324 -0.1196 -0.1824 0.187 Uiso 1 1 calc R . . . .
H3B H 0.0415 -0.1442 -0.1981 0.187 Uiso 1 1 calc R . . . .
C4 C 0.0601(7) -0.7682(6) -0.14509(7) 0.137(4) Uani 1 1 d . . . . .
H4 H 0.0296 -0.7685 -0.1526 0.164 Uiso 1 1 calc R . . . .
C5 C -0.3148(6) -0.5222(7) -0.06323(10) 0.137(4) Uani 1 1 d D . . . .
H5AA H -0.2970 -0.4762 -0.0660 0.164 Uiso 0.807(15) 1 calc R . P H 1
H5AB H -0.3424 -0.5488 -0.0714 0.164 Uiso 0.807(15) 1 calc R . P H 1
H5BC H -0.3536 -0.5587 -0.0587 0.164 Uiso 0.193(15) 1 calc R . P H 2
H5BD H -0.3241 -0.5214 -0.0737 0.164 Uiso 0.193(15) 1 calc R . P H 2
C7FA C 0.0743(9) -0.8245(7) -0.14828(9) 0.164(6) Uani 1 1 d . . . . .
H7FA H 0.0329 -0.8654 -0.1497 0.197 Uiso 1 1 calc R . . . .
H7FB H 0.0966 -0.8302 -0.1398 0.197 Uiso 1 1 calc R . . . .
C6EA C 0.0013(5) -0.5444(5) -0.01276(7) 0.131(4) Uani 1 1 d . . . . .
H6EA H -0.0238 -0.5247 -0.0105 0.157 Uiso 1 1 calc R . . . .
C8 C 0.1631(8) -0.0380(7) -0.17554(10) 0.152(5) Uani 1 1 d . . . . .
H8A H 0.1364 -0.0259 -0.1695 0.182 Uiso 1 1 calc R . . . .
H8B H 0.2058 0.0013 -0.1770 0.182 Uiso 1 1 calc R . . . .
C9 C 0.1306(10) -0.0629(9) -0.19028(10) 0.177(7) Uani 1 1 d . . . . .
H9A H 0.1591 -0.0714 -0.1966 0.213 Uiso 1 1 calc R . . . .
H9B H 0.1239 -0.0294 -0.1950 0.213 Uiso 1 1 calc R . . . .
C16 C 0.1182(11) -0.8097(10) -0.16246(11) 0.203(9) Uani 1 1 d . . . . .
H16A H 0.1317 -0.8426 -0.1634 0.243 Uiso 1 1 calc R . . . .
H16B H 0.0927 -0.8125 -0.1712 0.243 Uiso 1 1 calc R . . . .
C17 C -0.3571(8) -0.5358(8) -0.04997(13) 0.138(5) Uani 0.807(15) 1 d . . P H 1
H17A H -0.3760 -0.5814 -0.0472 0.207 Uiso 0.807(15) 1 calc R . P H 1
H17B H -0.3917 -0.5265 -0.0522 0.207 Uiso 0.807(15) 1 calc R . P H 1
H17C H -0.3309 -0.5084 -0.0419 0.207 Uiso 0.807(15) 1 calc R . P H 1
C7EA C -0.1180(9) -0.4471(11) -0.01099(12) 0.177(8) Uani 0.807(17) 1 d . . P F 1
H7EA H -0.1565 -0.4433 -0.0127 0.266 Uiso 0.807(17) 1 calc R . P F 1
H7EB H -0.0969 -0.4246 -0.0019 0.266 Uiso 0.807(17) 1 calc R . P F 1
H7EC H -0.1307 -0.4929 -0.0102 0.266 Uiso 0.807(17) 1 calc R . P F 1
C6FA C -0.2017(4) -0.6390(5) -0.02296(7) 0.112(3) Uani 1 1 d . . . . .
H6FA H -0.2138 -0.6322 -0.0135 0.134 Uiso 1 1 calc R . . . .
C4FA C -0.3253(14) -0.3012(13) -0.13044(17) 0.238(13) Uani 1 1 d . . . . .
H4FA H -0.3367 -0.2667 -0.1296 0.286 Uiso 1 1 calc R . . . .
H4FB H -0.3016 -0.2948 -0.1397 0.286 Uiso 1 1 calc R . . . .
C5FA C 0.1956(15) -0.6416(14) -0.0728(3) 0.160(7) Uani 0.546(16) 1 d . . P C 1
H5FA H 0.1721 -0.6771 -0.0659 0.239 Uiso 0.546(16) 1 calc R . P C 1
H5FB H 0.2132 -0.6001 -0.0677 0.239 Uiso 0.546(16) 1 calc R . P C 1
H5FC H 0.2311 -0.6452 -0.0772 0.239 Uiso 0.546(16) 1 calc R . P C 1
C7EB C -0.042(3) -0.378(3) -0.0094(4) 0.177(8) Uani 0.193(17) 1 d D . P F 2
H7ED H -0.0045 -0.3367 -0.0122 0.266 Uiso 0.193(17) 1 calc R . P F 2
H7EE H -0.0286 -0.4016 -0.0029 0.266 Uiso 0.193(17) 1 calc R . P F 2
H7EF H -0.0736 -0.3698 -0.0043 0.266 Uiso 0.193(17) 1 calc R . P F 2
C4DB C -0.0379(11) -0.4020(12) -0.1561(2) 0.119(4) Uani 0.441(13) 1 d . . P A 2
H4DD H -0.0388 -0.3694 -0.1625 0.179 Uiso 0.441(13) 1 calc R . P A 2
H4DE H -0.0512 -0.4418 -0.1617 0.179 Uiso 0.441(13) 1 calc R . P A 2
H4DF H 0.0061 -0.3856 -0.1524 0.179 Uiso 0.441(13) 1 calc R . P A 2
C24A C -0.043(3) -0.181(3) -0.1007(6) 0.163(5) Uani 0.236(17) 1 d . U P D 2
H24D H -0.0680 -0.2197 -0.0947 0.244 Uiso 0.236(17) 1 calc R . P D 2
H24E H -0.0710 -0.1804 -0.1086 0.244 Uiso 0.236(17) 1 calc R . P D 2
H24F H -0.0292 -0.1422 -0.0946 0.244 Uiso 0.236(17) 1 calc R . P D 2
C17A C -0.303(3) -0.4587(19) -0.0562(6) 0.138(5) Uani 0.193(15) 1 d D . P H 2
H17D H -0.2930 -0.4586 -0.0458 0.207 Uiso 0.193(15) 1 calc R . P H 2
H17E H -0.3419 -0.4550 -0.0572 0.207 Uiso 0.193(15) 1 calc R . P H 2
H17F H -0.2666 -0.4219 -0.0611 0.207 Uiso 0.193(15) 1 calc R . P H 2
C5FB C 0.1507(18) -0.7103(16) -0.0886(3) 0.160(7) Uani 0.454(16) 1 d . . P C 2
H5FD H 0.1065 -0.7472 -0.0878 0.239 Uiso 0.454(16) 1 calc R . P C 2
H5FE H 0.1792 -0.7165 -0.0819 0.239 Uiso 0.454(16) 1 calc R . P C 2
H5FF H 0.1661 -0.7074 -0.0986 0.239 Uiso 0.454(16) 1 calc R . P C 2
C45A C -0.0549(18) -0.852(2) -0.0397(3) 0.163(8) Uani 0.329(15) 1 d . . P G 2
H45D H -0.0939 -0.8811 -0.0452 0.245 Uiso 0.329(15) 1 calc R . P G 2
H45E H -0.0570 -0.8707 -0.0300 0.245 Uiso 0.329(15) 1 calc R . P G 2
H45F H -0.0166 -0.8463 -0.0449 0.245 Uiso 0.329(15) 1 calc R . P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
C29 N0AA C67 127.3(6) . .
C32 N0AA C29 108.3(8) . .
C32 N0AA C67 121.8(6) . .
C6AA N2AA C84 128.4(8) . .
C55 N2AA C6AA 108.5(6) . .
C55 N2AA C84 121.7(6) . .
C6 N1AA C64 109.8(6) . .
C6 N1AA C78 129.9(6) . .
C64 N1AA C78 119.0(8) . .
N4BA C6DA H6DA 118.6 . .
N4BA C6DA C9DA 122.8(7) . .
C9DA C6DA H6DA 118.6 . .
C2AA N7AA C4EA 115.9(10) . .
C31 N5 C83 129.1(7) . .
C54 N5 C31 111.5(8) . .
C54 N5 C83 118.5(6) . .
C6DA N4BA C0EA 117.7(7) . .
C0CA C3AA C8AA 136.0(7) . .
C0CA C3AA C64 116.8(8) . .
C64 C3AA C8AA 107.1(5) . .
N7AA C2AA H2AA 119.1 . .
N7AA C2AA C71 121.8(10) . .
C71 C2AA H2AA 119.1 . .
C0AA C4CA C11 122.3(7) . .
N13 C4CA C0AA 109.1(6) . .
N13 C4CA C11 128.6(9) . .
C2FA C6AA N2AA 109.0(8) . .
C2FA C6AA C8AA 123.3(5) . .
C8AA C6AA N2AA 127.7(7) . .
N1AA C6 C10 130.5(5) . .
N1AA C6 C8AA 109.0(7) . .
C10 C6 C8AA 120.5(9) . .
C7DA C9DA C6DA 123.0(6) . .
C7DA C9DA C8CA 120.4(8) . .
C8CA C9DA C6DA 116.5(7) . .
C4CA C0AA C5BA 106.3(6) . .
C4BA C0AA C4CA 117.5(7) . .
C4BA C0AA C5BA 136.2(9) . .
C1DA C1AA H1AA 120.4 . .
C64 C1AA H1AA 120.4 . .
C64 C1AA C1DA 119.3(7) . .
C1EA C4AA C48 107.6(6) . .
C31 C4AA C1EA 117.4(9) . .
C31 C4AA C48 135.0(8) . .
C6 C10 C33 133.9(9) . .
C29 C10 C6 118.7(5) . .
C29 C10 C33 107.4(7) . .
C4CA C11 C79 135.7(7) . .
C4CA C11 C93 117.0(9) . .
C93 C11 C79 107.3(6) . .
C7BA C12 H12 118.2 . .
N1 C12 H12 118.2 . .
N1 C12 C7BA 123.5(8) . .
C4CA N13 C69 129.5(7) . .
C4CA N13 C91 109.5(7) . .
C91 N13 C69 119.9(5) . .
C8CA C5BA C0AA 137.0(7) . .
C8CA C5BA C91 115.9(5) . .
C91 C5BA C0AA 106.9(7) . .
C4AA C1EA N41 107.6(8) . .
C9BA C1EA C4AA 123.6(7) . .
C9BA C1EA N41 128.8(7) . .
C37 N5AA C68 119.7(8) . .
C37 N5AA C70 109.3(8) . .
C70 N5AA C68 129.5(7) . .
C1AA C1DA H1DA 120.0 . .
C1AA C1DA C9AA 119.9(10) . .
C9AA C1DA H1DA 120.0 . .
C6AA C2FA C92 106.7(5) . .
C29 C2FA C6AA 117.4(8) . .
C29 C2FA C92 135.7(8) . .
C6AA C8AA C3AA 137.6(5) . .
C6AA C8AA C6 116.9(8) . .
C6 C8AA C3AA 105.4(8) . .
N24 C19 C8BA 108.6(8) . .
C26 C19 N24 127.9(9) . .
C26 C19 C8BA 123.4(6) . .
C9DA C7DA H7DA 119.1 . .
C77 C7DA C9DA 121.9(6) . .
C77 C7DA H7DA 119.1 . .
C1DA C9AA C2CA 120.7(9) . .
C0CA C9AA C1DA 120.3(6) . .
C0CA C9AA C2CA 118.9(7) . .
C1EA C9BA C7CA 135.8(8) . .
C1EA C9BA C70 118.0(8) . .
C70 C9BA C7CA 106.1(9) . .
C8DA C7BA C12 118.2(9) . .
C61 C7BA C12 119.4(8) . .
C61 C7BA C8DA 122.4(11) . .
C19 N24 C4BA 110.0(7) . .
C19 N24 C85 118.3(7) . .
C4BA N24 C85 130.0(5) . .
C9AA C2CA H2CA 118.0 . .
N34 C2CA C9AA 124.0(8) . .
N34 C2CA H2CA 118.0 . .
C19 C26 H26 121.3 . .
C19 C26 C97 117.4(10) . .
C97 C26 H26 121.3 . .
C0AA C4BA N24 128.5(8) . .
C0AA C4BA C0BA 124.4(9) . .
N24 C4BA C0BA 107.1(6) . .
C52 C28 C97 120.3(7) . .
C52 C28 C6EA 122.7(10) . .
C97 C28 C6EA 116.8(10) . .
C10 C29 N0AA 108.1(5) . .
C2FA C29 N0AA 129.5(9) . .
C2FA C29 C10 122.2(8) . .
C33 C30 H30 119.9 . .
C33 C30 C71 120.2(9) . .
C71 C30 H30 119.9 . .
N5 C31 C4AA 132.5(9) . .
N5 C31 C53 106.5(7) . .
C4AA C31 C53 121.0(8) . .
N0AA C32 C33 110.4(6) . .
C76 C32 N0AA 126.9(10) . .
C76 C32 C33 122.7(9) . .
C30 C33 C10 137.0(9) . .
C30 C33 C32 117.3(6) . .
C32 C33 C10 105.5(7) . .
C2CA N34 C4 116.8(7) . .
C7BA C8DA H8DA 120.7 . .
C66 C8DA C7BA 118.6(9) . .
C66 C8DA H8DA 120.7 . .
C2DA C36 H36 120.1 . .
C2DA C36 C86 119.7(7) . .
C86 C36 H36 120.1 . .
N5AA C37 C7CA 109.0(8) . .
C5EA C37 N5AA 128.5(9) . .
C5EA C37 C7CA 122.5(7) . .
C3AA C0CA H0CA 119.5 . .
C9AA C0CA C3AA 121.0(7) . .
C9AA C0CA H0CA 119.5 . .
C47 C39 H39 118.6 . .
N62 C39 H39 118.6 . .
N62 C39 C47 122.7(10) . .
C73 N40 C21 120.7(6) . .
C1EA N41 C50 129.0(8) . .
C2DA N41 C1EA 108.0(6) . .
C2DA N41 C50 120.9(7) . .
C36 C2DA C48 122.1(9) . .
N41 C2DA C36 126.8(7) . .
N41 C2DA C48 111.1(8) . .
H3CA C3CA H3CB 107.7 . .
C78 C3CA H3CA 108.9 . .
C78 C3CA H3CB 108.9 . .
C49 C3CA H3CA 108.9 . .
C49 C3CA H3CB 108.9 . .
C49 C3CA C78 113.5(7) . .
C93 N44 C46 130.7(9) . .
C1FA N44 C93 107.4(6) . .
C1FA N44 C46 119.1(9) . .
C37 C7CA C9BA 105.3(7) . .
C58 C7CA C9BA 137.0(10) . .
C58 C7CA C37 117.7(9) . .
C48 C1CA H1CA 118.1 . .
C98 C1CA H1CA 118.1 . .
C98 C1CA C48 123.8(7) . .
C51 C47 C39 121.4(7) . .
C72 C47 C39 119.3(9) . .
C72 C47 C51 119.0(8) . .
C2DA C48 C4AA 105.4(8) . .
C1CA C48 C4AA 139.0(6) . .
C1CA C48 C2DA 115.4(8) . .
C9DA C8CA C5BA 120.1(8) . .
C9DA C8CA H8CA 120.0 . .
C5BA C8CA H8CA 120.0 . .
C19 C8BA C0BA 106.8(6) . .
C52 C8BA C19 116.9(9) . .
C52 C8BA C0BA 136.3(10) . .
C47 C51 H51 120.2 . .
C59 C51 C47 119.5(7) . .
C59 C51 H51 120.2 . .
C28 C52 C8BA 122.7(10) . .
C28 C52 H52 118.6 . .
C8BA C52 H52 118.6 . .
C70 C53 C31 116.7(8) . .
C70 C53 C1BA 137.7(10) . .
C1BA C53 C31 105.6(7) . .
N5 C54 C59 129.2(9) . .
N5 C54 C1BA 109.4(6) . .
C1BA C54 C59 121.4(8) . .
C66 C55 N2AA 126.6(7) . .
C66 C55 C92 124.6(10) . .
C92 C55 N2AA 108.8(7) . .
H56A C56 H56B 107.5 . .
H56C C56 H56D 108.7 . .
C81 C56 H56A 108.5 . .
C81 C56 H56B 108.5 . .
C81 C56 H56C 110.6 . .
C81 C56 H56D 110.6 . .
C81 C56 C4DB 105.6(12) . .
C4DA C56 H56A 108.5 . .
C4DA C56 H56B 108.5 . .
C4DA C56 C81 115.1(11) . .
C4DB C56 H56C 110.6 . .
C4DB C56 H56D 110.6 . .
C7CA C58 H58 120.1 . .
C3BA C58 C7CA 119.8(10) . .
C3BA C58 H58 120.1 . .
C51 C59 C54 120.5(9) . .
C51 C59 H59 119.8 . .
C54 C59 H59 119.8 . .
H60A C60 H60B 108.0 . .
C67 C60 H60A 109.5 . .
C67 C60 H60B 109.5 . .
C5 C60 H60A 109.5 . .
C5 C60 H60B 109.5 . .
C5 C60 C67 110.9(9) . .
C7BA C61 H61 119.9 . .
C7BA C61 C92 120.3(8) . .
C92 C61 H61 119.9 . .
C39 N62 C20 116.4(9) . .
C79 C63 H63 119.3 . .
C79 C63 C88 121.5(8) . .
C88 C63 H63 119.3 . .
N1AA C64 C3AA 108.3(8) . .
C1AA C64 N1AA 129.4(7) . .
C1AA C64 C3AA 122.3(6) . .
C8DA C66 H66 120.8 . .
C55 C66 C8DA 118.5(8) . .
C55 C66 H66 120.8 . .
N0AA C67 C60 113.7(7) . .
N0AA C67 H67A 108.8 . .
N0AA C67 H67B 108.8 . .
C60 C67 H67A 108.8 . .
C60 C67 H67B 108.8 . .
H67A C67 H67B 107.7 . .
N5AA C68 H68A 109.1 . .
N5AA C68 H68B 109.1 . .
N5AA C68 C101 112.6(8) . .
H68A C68 H68B 107.8 . .
C101 C68 H68A 109.1 . .
C101 C68 H68B 109.1 . .
N13 C69 H69A 108.6 . .
N13 C69 H69B 108.6 . .
N13 C69 C81 114.7(7) . .
H69A C69 H69B 107.6 . .
C81 C69 H69A 108.6 . .
C81 C69 H69B 108.6 . .
N5AA C70 C9BA 109.6(7) . .
N5AA C70 C53 127.6(8) . .
C9BA C70 C53 122.7(10) . .
C30 C71 C2AA 117.5(9) . .
C6FA C71 C2AA 121.9(6) . .
C6FA C71 C30 120.6(8) . .
C47 C72 H72 119.2 . .
C1BA C72 C47 121.7(9) . .
C1BA C72 H72 119.2 . .
N40 C73 H73 117.2 . .
N40 C73 C98 125.6(7) . .
C98 C73 H73 117.2 . .
C32 C76 H76 120.1 . .
C32 C76 C6FA 119.9(10) . .
C6FA C76 H76 120.1 . .
C7DA C77 H77 121.5 . .
C7DA C77 C91 117.0(7) . .
C91 C77 H77 121.5 . .
N1AA C78 C3CA 114.2(6) . .
N1AA C78 H78A 108.7 . .
N1AA C78 H78B 108.7 . .
C3CA C78 H78A 108.7 . .
C3CA C78 H78B 108.7 . .
H78A C78 H78B 107.6 . .
C63 C79 C11 136.7(6) . .
C63 C79 C1FA 120.6(10) . .
C1FA C79 C11 102.5(9) . .
C56 C81 C69 114.5(9) . .
C56 C81 H81A 108.6 . .
C56 C81 H81B 108.6 . .
C69 C81 H81A 108.6 . .
C69 C81 H81B 108.6 . .
H81A C81 H81B 107.6 . .
N5 C83 H83A 109.4 . .
N5 C83 H83B 109.4 . .
N5 C83 C15 111.1(8) . .
H83A C83 H83B 108.0 . .
C15 C83 H83A 109.4 . .
C15 C83 H83B 109.4 . .
N2AA C84 H84A 109.3 . .
N2AA C84 H84B 109.3 . .
N2AA C84 C96 111.8(7) . .
H84A C84 H84B 107.9 . .
C96 C84 H84A 109.3 . .
C96 C84 H84B 109.3 . .
N24 C85 H85A 108.4 . .
N24 C85 H85B 108.4 . .
N24 C85 C5CA 115.7(7) . .
H85A C85 H85B 107.4 . .
C5CA C85 H85A 108.4 . .
C5CA C85 H85B 108.4 . .
C36 C86 H86 121.0 . .
C98 C86 C36 118.0(8) . .
C98 C86 H86 121.0 . .
H87A C87 H87B 108.2 . .
C96 C87 H87A 109.7 . .
C96 C87 H87B 109.7 . .
C9CA C87 H87A 109.7 . .
C9CA C87 H87B 109.7 . .
C9CA C87 C96 109.7(9) . .
C99 C88 C63 116.8(10) . .
C99 C88 C0DA 123.8(9) . .
C0DA C88 C63 119.4(8) . .
N13 C91 C5BA 107.9(5) . .
C77 C91 N13 127.6(7) . .
C77 C91 C5BA 124.5(7) . .
C55 C92 C2FA 106.9(8) . .
C61 C92 C2FA 137.7(6) . .
C61 C92 C55 115.2(8) . .
N44 C93 C11 109.0(9) . .
C0BA C93 C11 123.3(7) . .
C0BA C93 N44 127.6(7) . .
C84 C96 C87 112.2(7) . .
C84 C96 H96A 109.2 . .
C84 C96 H96B 109.2 . .
C87 C96 H96A 109.2 . .
C87 C96 H96B 109.2 . .
H96A C96 H96B 107.9 . .
C26 C97 C28 118.9(10) . .
C26 C97 H97 120.5 . .
C28 C97 H97 120.5 . .
C1CA C98 C73 119.0(6) . .
C1CA C98 C86 120.4(9) . .
C86 C98 C73 120.3(8) . .
C88 C99 H99 119.1 . .
C6BA C99 C88 121.9(10) . .
C6BA C99 H99 119.1 . .
C68 C101 H10A 109.3 . .
C68 C101 H10B 109.3 . .
C68 C101 C2BA 111.8(9) . .
H10A C101 H10B 107.9 . .
C2BA C101 H10A 109.3 . .
C2BA C101 H10B 109.3 . .
H1A C1 H1B 107.8 . .
C18 C1 H1A 109.1 . .
C18 C1 H1B 109.1 . .
C18 C1 C21 112.6(8) . .
C21 C1 H1A 109.1 . .
C21 C1 H1B 109.1 . .
C5EA C7AA H7AA 119.4 . .
C5EA C7AA C3BA 121.3(9) . .
C3BA C7AA H7AA 119.4 . .
H3DA C3DA H3DB 108.2 . .
C15 C3DA H3DA 109.7 . .
C15 C3DA H3DB 109.7 . .
C5AA C3DA H3DA 109.7 . .
C5AA C3DA H3DB 109.7 . .
C5AA C3DA C15 109.7(11) . .
C37 C5EA H5EA 120.8 . .
C7AA C5EA C37 118.4(10) . .
C7AA C5EA H5EA 120.8 . .
C83 C15 C3DA 112.8(9) . .
C83 C15 H15A 109.0 . .
C83 C15 H15B 109.0 . .
C3DA C15 H15A 109.0 . .
C3DA C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C1 C18 C18 111.7(10) . 10_554
C1 C18 H18A 109.3 . .
C1 C18 H18B 109.3 . .
C18 C18 H18A 109.3 10_554 .
C18 C18 H18B 109.3 10_554 .
H18A C18 H18B 107.9 . .
N40 C21 C1 109.2(7) . .
N40 C21 H21 107.7 . .
C1 C21 H21 107.7 . .
C21 C21 N40 111.1(7) 10_554 .
C21 C21 C1 113.0(8) 10_554 .
C21 C21 H21 107.7 10_554 .
C4BA C0BA C8BA 107.2(8) . .
C93 C0BA C4BA 115.3(7) . .
C93 C0BA C8BA 137.5(7) . .
H2EA C2EA H2EB 107.5 . .
H2EC C2EA H2ED 105.9 . .
C5CA C2EA H2EA 108.4 . .
C5CA C2EA H2EB 108.4 . .
C5CA C2EA H2EC 105.1 . .
C5CA C2EA H2ED 105.1 . .
C5CA C2EA C5FB 128.7(18) . .
C5FA C2EA H2EA 108.4 . .
C5FA C2EA H2EB 108.4 . .
C5FA C2EA C5CA 115.3(13) . .
C5FB C2EA H2EC 105.1 . .
C5FB C2EA H2ED 105.1 . .
C99 C6BA H6BA 119.5 . .
C99 C6BA C1FA 121.0(8) . .
C1FA C6BA H6BA 119.5 . .
C85 C5CA H5CA 109.1 . .
C85 C5CA H5CB 109.1 . .
C2EA C5CA C85 112.3(9) . .
C2EA C5CA H5CA 109.1 . .
C2EA C5CA H5CB 109.1 . .
H5CA C5CA H5CB 107.9 . .
C58 C3BA C7AA 120.2(8) . .
C58 C3BA C14 119.6(10) . .
C7AA C3BA C14 119.9(10) . .
C54 C1BA C53 106.8(8) . .
C72 C1BA C53 135.5(9) . .
C72 C1BA C54 117.5(7) . .
C101 C2BA H2BA 109.3 . .
C101 C2BA H2BB 109.3 . .
C101 C2BA H2BC 108.1 . .
C101 C2BA H2BD 108.1 . .
C101 C2BA C24 111.5(11) . .
H2BA C2BA H2BB 108.0 . .
H2BC C2BA H2BD 107.3 . .
C24 C2BA H2BA 109.3 . .
C24 C2BA H2BB 109.3 . .
C24A C2BA C101 117(2) . .
C24A C2BA H2BC 108.1 . .
C24A C2BA H2BD 108.1 . .
C3DA C5AA H5AC 109.5 . .
C3DA C5AA H5AD 109.5 . .
C3DA C5AA H5AE 109.5 . .
H5AC C5AA H5AD 109.5 . .
H5AC C5AA H5AE 109.5 . .
H5AD C5AA H5AE 109.5 . .
C12 N1 C8EA 117.5(9) . .
C14 N2 C13 115.8(10) . 10_554
C0DA N3 C0FA 116.6(8) . .
H9EA C9EA H9EB 108.0 . .
C42 C9EA H9EA 109.3 . .
C42 C9EA H9EB 109.3 . .
C4FA C9EA H9EA 109.3 . .
C4FA C9EA H9EB 109.3 . .
C4FA C9EA C42 111.6(18) . .
H3FA C3FA H3FB 108.1 . .
C4EA C3FA H3FA 109.6 . .
C4EA C3FA H3FB 109.6 . .
C43 C3FA H3FA 109.6 . .
C43 C3FA H3FB 109.6 . .
C43 C3FA C4EA 110.3(9) . .
N3 C0FA H0FA 111.1 . .
N3 C0FA C8EA 106.2(10) . .
N3 C0FA C44 106.7(11) . .
C8EA C0FA H0FA 111.1 . .
C8EA C0FA C44 110.5(12) . .
C44 C0FA H0FA 111.1 . .
H7A C7 H7B 108.0 . .
C27 C7 H7A 109.4 . .
C27 C7 H7B 109.4 . .
C27 C7 C16 111.3(14) . .
C16 C7 H7A 109.4 . .
C16 C7 H7B 109.4 . .
N7AA C4EA C3FA 107.5(9) . .
N7AA C4EA H4EA 111.7 . .
N7AA C4EA C6CA 105.8(10) . .
C3FA C4EA H4EA 111.7 . .
C3FA C4EA C6CA 108.3(8) . .
C6CA C4EA H4EA 111.7 . .
C6EA N9 C6CA 117.9(10) . .
H3EA C3EA H3EB 109.5 . .
H3EA C3EA H3EC 109.5 . .
H3EB C3EA H3EC 109.5 . .
C23 C3EA H3EA 109.5 . .
C23 C3EA H3EB 109.5 . .
C23 C3EA H3EC 109.5 . .
N2 C13 H13 110.6 10_554 .
N2 C13 C20 107.0(8) 10_554 .
N2 C13 C8 108.2(9) 10_554 .
C20 C13 H13 110.6 . .
C8 C13 H13 110.6 . .
C8 C13 C20 109.7(10) . .
C3BA C14 H14 118.4 . .
N2 C14 C3BA 123.2(11) . .
N2 C14 H14 118.4 . .
N1 C8EA H8EA 109.7 . .
N1 C8EA C42 102.5(11) . .
C0FA C8EA N1 111.0(10) . .
C0FA C8EA H8EA 109.7 . .
C0FA C8EA C42 114.0(11) . .
C42 C8EA H8EA 109.7 . .
N62 C20 C13 106.9(9) . .
N62 C20 H20 109.5 . .
C13 C20 H20 109.5 . .
C35 C20 N62 108.9(9) . .
C35 C20 C13 112.6(9) . .
C35 C20 H20 109.5 . .
H22A C22 H22B 107.5 . .
C38 C22 H22A 108.5 . .
C38 C22 H22B 108.5 . .
C46 C22 H22A 108.5 . .
C46 C22 H22B 108.5 . .
C46 C22 C38 115.0(12) . .
C3EA C23 H23A 109.8 . .
C3EA C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
C40 C23 C3EA 109.2(9) . .
C40 C23 H23A 109.8 . .
C40 C23 H23B 109.8 . .
C2BA C24 H24A 109.5 . .
C2BA C24 H24B 109.5 . .
C2BA C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
H25A C25 H25B 108.0 . .
C5DA C25 H25A 109.4 . .
C5DA C25 H25B 109.4 . .
C6CA C25 H25A 109.4 . .
C6CA C25 H25B 109.4 . .
C6CA C25 C5DA 111.0(10) . .
C87 C9CA H9CA 109.5 . .
C87 C9CA H9CB 109.5 . .
C87 C9CA H9CC 109.5 . .
H9CA C9CA H9CB 109.5 . .
H9CA C9CA H9CC 109.5 . .
H9CB C9CA H9CC 109.5 . .
C7 C27 H27A 109.7 . .
C7 C27 H27B 109.7 . .
C7 C27 C0EA 109.6(8) . .
H27A C27 H27B 108.2 . .
C0EA C27 H27A 109.7 . .
C0EA C27 H27B 109.7 . .
C25 C5DA H5DA 109.7 . .
C25 C5DA H5DB 109.7 . .
H5DA C5DA H5DB 108.2 . .
C43 C5DA C25 109.7(10) . .
C43 C5DA H5DA 109.7 . .
C43 C5DA H5DB 109.7 . .
C88 C0DA H0DA 118.2 . .
N3 C0DA C88 123.6(8) . .
N3 C0DA H0DA 118.2 . .
C4EA C6CA H6CA 109.9 . .
N9 C6CA C4EA 107.6(7) . .
N9 C6CA H6CA 109.9 . .
C25 C6CA C4EA 111.1(11) . .
C25 C6CA N9 108.3(9) . .
C25 C6CA H6CA 109.9 . .
C56 C4DA H4DA 109.5 . .
C56 C4DA H4DB 109.5 . .
C56 C4DA H4DC 109.5 . .
H4DA C4DA H4DB 109.5 . .
H4DA C4DA H4DC 109.5 . .
H4DB C4DA H4DC 109.5 . .
C20 C35 H35A 109.8 . .
C20 C35 H35B 109.8 . .
C20 C35 C3 109.5(10) . .
H35A C35 H35B 108.2 . .
C3 C35 H35A 109.8 . .
C3 C35 H35B 109.8 . .
C22 C38 H38A 107.1 . .
C22 C38 H38B 107.1 . .
C22 C38 H38C 94.6 . .
C22 C38 H38D 94.6 . .
C22 C38 C7EB 165(3) . .
H38A C38 H38B 106.8 . .
H38C C38 H38D 103.2 . .
C7EA C38 C22 121.0(14) . .
C7EA C38 H38A 107.1 . .
C7EA C38 H38B 107.1 . .
C7EB C38 H38C 94.6 . .
C7EB C38 H38D 94.6 . .
N4BA C0EA C27 108.7(7) . .
N4BA C0EA H0EA 109.6 . .
N4BA C0EA C4 108.3(10) . .
C27 C0EA H0EA 109.6 . .
C4 C0EA C27 110.9(9) . .
C4 C0EA H0EA 109.6 . .
C23 C40 H40A 109.8 . .
C23 C40 H40B 109.8 . .
H40A C40 H40B 108.2 . .
C50 C40 C23 109.5(8) . .
C50 C40 H40A 109.8 . .
C50 C40 H40B 109.8 . .
C9EA C42 H42A 110.4 . .
C9EA C42 H42B 110.4 . .
C8EA C42 C9EA 106.8(16) . .
C8EA C42 H42A 110.4 . .
C8EA C42 H42B 110.4 . .
H42A C42 H42B 108.6 . .
C3FA C43 H43A 109.7 . .
C3FA C43 H43B 109.7 . .
C5DA C43 C3FA 109.8(13) . .
C5DA C43 H43A 109.7 . .
C5DA C43 H43B 109.7 . .
H43A C43 H43B 108.2 . .
C0FA C44 H44A 110.6 . .
C0FA C44 H44B 110.6 . .
C0FA C44 C4FA 105.8(13) . .
H44A C44 H44B 108.7 . .
C4FA C44 H44A 110.6 . .
C4FA C44 H44B 110.6 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C49 C45 H45A 109.5 . .
C49 C45 H45B 109.5 . .
C49 C45 H45C 109.5 . .
N44 C46 H46A 108.0 . .
N44 C46 H46B 108.0 . .
C22 C46 N44 117.4(10) . .
C22 C46 H46A 108.0 . .
C22 C46 H46B 108.0 . .
H46A C46 H46B 107.2 . .
C3CA C49 C45 109.8(9) . .
C3CA C49 H49A 109.7 . .
C3CA C49 H49B 109.7 . .
C3CA C49 H49C 107.7 . .
C3CA C49 H49D 107.7 . .
C3CA C49 C45A 118.3(10) . .
C45 C49 H49A 109.7 . .
C45 C49 H49B 109.7 . .
H49A C49 H49B 108.2 . .
H49C C49 H49D 107.1 . .
C45A C49 H49C 107.7 . .
C45A C49 H49D 107.7 . .
N41 C50 C40 116.1(7) . .
N41 C50 H50A 108.3 . .
N41 C50 H50B 108.3 . .
C40 C50 H50A 108.3 . .
C40 C50 H50B 108.3 . .
H50A C50 H50B 107.4 . .
N44 C1FA C79 113.3(10) . .
N44 C1FA C6BA 128.9(7) . .
C79 C1FA C6BA 117.7(10) . .
C35 C3 H3A 109.8 . .
C35 C3 H3B 109.8 . .
C35 C3 C9 109.6(12) . .
H3A C3 H3B 108.2 . .
C9 C3 H3A 109.8 . .
C9 C3 H3B 109.8 . .
N34 C4 C0EA 109.4(7) . .
N34 C4 H4 109.5 . .
N34 C4 C7FA 106.2(8) . .
C0EA C4 H4 109.5 . .
C0EA C4 C7FA 112.8(12) . .
C7FA C4 H4 109.5 . .
C60 C5 H5AA 108.1 . .
C60 C5 H5AB 108.1 . .
C60 C5 H5BC 108.6 . .
C60 C5 H5BD 108.6 . .
C60 C5 C17A 114(3) . .
H5AA C5 H5AB 107.3 . .
H5BC C5 H5BD 107.6 . .
C17 C5 C60 116.6(11) . .
C17 C5 H5AA 108.1 . .
C17 C5 H5AB 108.1 . .
C17A C5 H5BC 108.6 . .
C17A C5 H5BD 108.6 . .
C4 C7FA H7FA 109.4 . .
C4 C7FA H7FB 109.4 . .
C4 C7FA C16 111.2(10) . .
H7FA C7FA H7FB 108.0 . .
C16 C7FA H7FA 109.4 . .
C16 C7FA H7FB 109.4 . .
C28 C6EA H6EA 117.6 . .
N9 C6EA C28 124.9(11) . .
N9 C6EA H6EA 117.6 . .
C13 C8 H8A 109.3 . .
C13 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
C9 C8 C13 111.8(11) . .
C9 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C3 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
C8 C9 C3 110.8(10) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C7 C16 C7FA 111.0(10) . .
C7 C16 H16A 109.4 . .
C7 C16 H16B 109.4 . .
C7FA C16 H16A 109.4 . .
C7FA C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C5 C17 H17A 109.5 . .
C5 C17 H17B 109.5 . .
C5 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C38 C7EA H7EA 109.5 . .
C38 C7EA H7EB 109.5 . .
C38 C7EA H7EC 109.5 . .
H7EA C7EA H7EB 109.5 . .
H7EA C7EA H7EC 109.5 . .
H7EB C7EA H7EC 109.5 . .
C71 C6FA H6FA 120.5 . .
C76 C6FA C71 119.0(6) . .
C76 C6FA H6FA 120.5 . .
C9EA C4FA C44 111.0(14) . .
C9EA C4FA H4FA 109.4 . .
C9EA C4FA H4FB 109.4 . .
C44 C4FA H4FA 109.4 . .
C44 C4FA H4FB 109.4 . .
H4FA C4FA H4FB 108.0 . .
C2EA C5FA H5FA 109.5 . .
C2EA C5FA H5FB 109.5 . .
C2EA C5FA H5FC 109.5 . .
H5FA C5FA H5FB 109.5 . .
H5FA C5FA H5FC 109.5 . .
H5FB C5FA H5FC 109.5 . .
C38 C7EB H7ED 109.5 . .
C38 C7EB H7EE 109.5 . .
C38 C7EB H7EF 109.5 . .
H7ED C7EB H7EE 109.5 . .
H7ED C7EB H7EF 109.5 . .
H7EE C7EB H7EF 109.5 . .
C56 C4DB H4DD 109.5 . .
C56 C4DB H4DE 109.5 . .
C56 C4DB H4DF 109.5 . .
H4DD C4DB H4DE 109.5 . .
H4DD C4DB H4DF 109.5 . .
H4DE C4DB H4DF 109.5 . .
C2BA C24A H24D 109.5 . .
C2BA C24A H24E 109.5 . .
C2BA C24A H24F 109.5 . .
H24D C24A H24E 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C5 C17A H17D 109.5 . .
C5 C17A H17E 109.5 . .
C5 C17A H17F 109.5 . .
H17D C17A H17E 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C2EA C5FB H5FD 109.5 . .
C2EA C5FB H5FE 109.5 . .
C2EA C5FB H5FF 109.5 . .
H5FD C5FB H5FE 109.5 . .
H5FD C5FB H5FF 109.5 . .
H5FE C5FB H5FF 109.5 . .
C49 C45A H45D 109.5 . .
C49 C45A H45E 109.5 . .
C49 C45A H45F 109.5 . .
H45D C45A H45E 109.5 . .
H45D C45A H45F 109.5 . .
H45E C45A H45F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N0AA C29 1.418(10) .
N0AA C32 1.388(10) .
N0AA C67 1.494(12) .
N2AA C6AA 1.421(8) .
N2AA C55 1.414(12) .
N2AA C84 1.446(9) .
N1AA C6 1.375(12) .
N1AA C64 1.389(9) .
N1AA C78 1.459(8) .
C6DA H6DA 0.9300 .
C6DA N4BA 1.269(9) .
C6DA C9DA 1.463(12) .
N7AA C2AA 1.283(9) .
N7AA C4EA 1.464(13) .
N5 C31 1.369(10) .
N5 C54 1.357(11) .
N5 C83 1.468(12) .
N4BA C0EA 1.447(12) .
C3AA C8AA 1.464(13) .
C3AA C0CA 1.403(8) .
C3AA C64 1.411(11) .
C2AA H2AA 0.9300 .
C2AA C71 1.458(12) .
C4CA C0AA 1.403(12) .
C4CA C11 1.409(10) .
C4CA N13 1.383(9) .
C6AA C2FA 1.404(12) .
C6AA C8AA 1.410(13) .
C6 C10 1.424(13) .
C6 C8AA 1.426(7) .
C9DA C7DA 1.394(12) .
C9DA C8CA 1.394(8) .
C0AA C5BA 1.465(9) .
C0AA C4BA 1.383(9) .
C1AA H1AA 0.9300 .
C1AA C1DA 1.383(9) .
C1AA C64 1.371(13) .
C4AA C1EA 1.415(11) .
C4AA C31 1.408(10) .
C4AA C48 1.456(13) .
C10 C29 1.406(13) .
C10 C33 1.476(7) .
C11 C79 1.534(15) .
C11 C93 1.417(11) .
C12 H12 0.9300 .
C12 C7BA 1.505(16) .
C12 N1 1.275(13) .
N13 C69 1.446(11) .
N13 C91 1.398(10) .
C5BA C8CA 1.397(12) .
C5BA C91 1.412(11) .
C1EA C9BA 1.388(14) .
C1EA N41 1.428(11) .
N5AA C37 1.385(10) .
N5AA C68 1.456(12) .
N5AA C70 1.392(13) .
C1DA H1DA 0.9300 .
C1DA C9AA 1.396(11) .
C2FA C29 1.387(8) .
C2FA C92 1.487(13) .
C19 N24 1.391(7) .
C19 C26 1.378(14) .
C19 C8BA 1.394(14) .
C7DA H7DA 0.9300 .
C7DA C77 1.348(12) .
C9AA C2CA 1.484(9) .
C9AA C0CA 1.381(13) .
C9BA C7CA 1.492(13) .
C9BA C70 1.396(12) .
C7BA C8DA 1.389(11) .
C7BA C61 1.372(13) .
N24 C4BA 1.396(11) .
N24 C85 1.475(12) .
C2CA H2CA 0.9300 .
C2CA N34 1.259(13) .
C26 H26 0.9300 .
C26 C97 1.405(9) .
C4BA C0BA 1.417(11) .
C28 C52 1.329(14) .
C28 C97 1.428(16) .
C28 C6EA 1.443(9) .
C30 H30 0.9300 .
C30 C33 1.395(11) .
C30 C71 1.411(8) .
C31 C53 1.462(13) .
C32 C33 1.402(14) .
C32 C76 1.376(9) .
N34 C4 1.466(9) .
C8DA H8DA 0.9300 .
C8DA C66 1.368(14) .
C36 H36 0.9300 .
C36 C2DA 1.376(13) .
C36 C86 1.412(14) .
C37 C7CA 1.424(15) .
C37 C5EA 1.357(13) .
C0CA H0CA 0.9300 .
C39 H39 0.9300 .
C39 C47 1.473(13) .
C39 N62 1.259(11) .
N40 C73 1.253(12) .
N40 C21 1.456(12) .
N41 C2DA 1.367(12) .
N41 C50 1.456(9) .
C2DA C48 1.411(9) .
C3CA H3CA 0.9700 .
C3CA H3CB 0.9700 .
C3CA C78 1.508(11) .
C3CA C49 1.495(11) .
N44 C93 1.416(12) .
N44 C46 1.461(10) .
N44 C1FA 1.395(14) .
C7CA C58 1.389(10) .
C1CA H1CA 0.9300 .
C1CA C48 1.396(13) .
C1CA C98 1.343(13) .
C47 C51 1.423(13) .
C47 C72 1.397(11) .
C8CA H8CA 0.9300 .
C8BA C52 1.379(9) .
C8BA C0BA 1.458(13) .
C51 H51 0.9300 .
C51 C59 1.338(12) .
C52 H52 0.9300 .
C53 C70 1.414(12) .
C53 C1BA 1.452(10) .
C54 C59 1.398(10) .
C54 C1BA 1.396(13) .
C55 C66 1.361(12) .
C55 C92 1.408(9) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C56 H56C 0.9700 .
C56 H56D 0.9700 .
C56 C81 1.478(14) .
C56 C4DA 1.45(2) .
C56 C4DB 1.58(2) .
C58 H58 0.9300 .
C58 C3BA 1.361(15) .
C59 H59 0.9300 .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C60 C67 1.495(13) .
C60 C5 1.481(15) .
C61 H61 0.9300 .
C61 C92 1.388(14) .
N62 C20 1.488(13) .
C63 H63 0.9300 .
C63 C79 1.332(15) .
C63 C88 1.437(14) .
C66 H66 0.9300 .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C68 C101 1.490(15) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C69 C81 1.535(12) .
C71 C6FA 1.397(14) .
C72 H72 0.9300 .
C72 C1BA 1.367(12) .
C73 H73 0.9300 .
C73 C98 1.439(14) .
C76 H76 0.9300 .
C76 C6FA 1.386(13) .
C77 H77 0.9300 .
C77 C91 1.385(8) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C1FA 1.411(9) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C83 C15 1.531(12) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C84 C96 1.503(9) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C85 C5CA 1.530(13) .
C86 H86 0.9300 .
C86 C98 1.404(10) .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C87 C96 1.545(11) .
C87 C9CA 1.506(15) .
C88 C99 1.398(12) .
C88 C0DA 1.427(15) .
C93 C0BA 1.413(14) .
C96 H96A 0.9700 .
C96 H96B 0.9700 .
C97 H97 0.9300 .
C99 H99 0.9300 .
C99 C6BA 1.334(14) .
C101 H10A 0.9700 .
C101 H10B 0.9700 .
C101 C2BA 1.529(14) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C18 1.491(15) .
C1 C21 1.546(12) .
C7AA H7AA 0.9300 .
C7AA C5EA 1.345(12) .
C7AA C3BA 1.419(15) .
C3DA H3DA 0.9700 .
C3DA H3DB 0.9700 .
C3DA C15 1.537(16) .
C3DA C5AA 1.363(16) .
C5EA H5EA 0.9300 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C18 C18 1.51(3) 10_554
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C21 C21 1.44(2) 10_554
C21 H21 0.9800 .
C2EA H2EA 0.9700 .
C2EA H2EB 0.9700 .
C2EA H2EC 0.9700 .
C2EA H2ED 0.9700 .
C2EA C5CA 1.491(15) .
C2EA C5FA 1.45(3) .
C2EA C5FB 1.57(3) .
C6BA H6BA 0.9300 .
C6BA C1FA 1.416(15) .
C5CA H5CA 0.9700 .
C5CA H5CB 0.9700 .
C3BA C14 1.472(12) .
C2BA H2BA 0.9700 .
C2BA H2BB 0.9700 .
C2BA H2BC 0.9700 .
C2BA H2BD 0.9700 .
C2BA C24 1.56(2) .
C2BA C24A 1.51(6) .
C5AA H5AC 0.9600 .
C5AA H5AD 0.9600 .
C5AA H5AE 0.9600 .
N1 C8EA 1.524(16) .
N2 C13 1.438(11) 10_554
N2 C14 1.266(14) .
N3 C0FA 1.443(15) .
N3 C0DA 1.287(14) .
C9EA H9EA 0.9700 .
C9EA H9EB 0.9700 .
C9EA C42 1.56(3) .
C9EA C4FA 1.49(3) .
C3FA H3FA 0.9700 .
C3FA H3FB 0.9700 .
C3FA C4EA 1.532(9) .
C3FA C43 1.511(15) .
C0FA H0FA 0.9800 .
C0FA C8EA 1.457(19) .
C0FA C44 1.554(17) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C27 1.507(15) .
C7 C16 1.52(2) .
C4EA H4EA 0.9800 .
C4EA C6CA 1.542(15) .
N9 C6CA 1.505(9) .
N9 C6EA 1.272(15) .
C3EA H3EA 0.9600 .
C3EA H3EB 0.9600 .
C3EA H3EC 0.9600 .
C3EA C23 1.563(14) .
C13 N2 1.438(11) 10_554
C13 H13 0.9800 .
C13 C20 1.592(16) .
C13 C8 1.557(14) .
C14 H14 0.9300 .
C8EA H8EA 0.9800 .
C8EA C42 1.536(18) .
C20 H20 0.9800 .
C20 C35 1.483(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C38 1.466(13) .
C22 C46 1.453(15) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C40 1.537(12) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C5DA 1.573(11) .
C25 C6CA 1.502(16) .
C9CA H9CA 0.9600 .
C9CA H9CB 0.9600 .
C9CA H9CC 0.9600 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C0EA 1.537(9) .
C5DA H5DA 0.9700 .
C5DA H5DB 0.9700 .
C5DA C43 1.51(2) .
C0DA H0DA 0.9300 .
C6CA H6CA 0.9800 .
C4DA H4DA 0.9600 .
C4DA H4DB 0.9600 .
C4DA H4DC 0.9600 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C3 1.565(17) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 H38C 0.9700 .
C38 H38D 0.9700 .
C38 C7EA 1.413(17) .
C38 C7EB 1.50(3) .
C0EA H0EA 0.9800 .
C0EA C4 1.502(17) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 C50 1.501(11) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 C4FA 1.58(3) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C45 C49 1.518(18) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 H49C 0.9700 .
C49 H49D 0.9700 .
C49 C45A 1.59(5) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C9 1.58(2) .
C4 H4 0.9800 .
C4 C7FA 1.536(14) .
C5 H5AA 0.9700 .
C5 H5AB 0.9700 .
C5 H5BC 0.9700 .
C5 H5BD 0.9700 .
C5 C17 1.477(15) .
C5 C17A 1.51(3) .
C7FA H7FA 0.9700 .
C7FA H7FB 0.9700 .
C7FA C16 1.563(16) .
C6EA H6EA 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.493(16) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C7EA H7EA 0.9600 .
C7EA H7EB 0.9600 .
C7EA H7EC 0.9600 .
C6FA H6FA 0.9300 .
C4FA H4FA 0.9700 .
C4FA H4FB 0.9700 .
C5FA H5FA 0.9600 .
C5FA H5FB 0.9600 .
C5FA H5FC 0.9600 .
C7EB H7ED 0.9600 .
C7EB H7EE 0.9600 .
C7EB H7EF 0.9600 .
C4DB H4DD 0.9600 .
C4DB H4DE 0.9600 .
C4DB H4DF 0.9600 .
C24A H24D 0.9600 .
C24A H24E 0.9600 .
C24A H24F 0.9600 .
C17A H17D 0.9600 .
C17A H17E 0.9600 .
C17A H17F 0.9600 .
C5FB H5FD 0.9600 .
C5FB H5FE 0.9600 .
C5FB H5FF 0.9600 .
C45A H45D 0.9600 .
C45A H45E 0.9600 .
C45A H45F 0.9600 .
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_4
N0AA C32 C33 C10 -4.1(9) . .
N0AA C32 C33 C30 171.9(6) . .
N0AA C32 C76 C6FA -174.0(8) . .
N2AA C6AA C2FA C29 172.5(7) . .
N2AA C6AA C2FA C92 -2.9(8) . .
N2AA C6AA C8AA C3AA 3.2(15) . .
N2AA C6AA C8AA C6 -174.1(7) . .
N2AA C55 C66 C8DA -175.9(8) . .
N2AA C55 C92 C2FA -2.4(9) . .
N2AA C55 C92 C61 173.6(7) . .
N2AA C84 C96 C87 -177.6(8) . .
N1AA C6 C10 C29 -172.6(8) . .
N1AA C6 C10 C33 5.7(15) . .
N1AA C6 C8AA C3AA -5.5(9) . .
N1AA C6 C8AA C6AA 172.6(6) . .
C6DA N4BA C0EA C27 -144.1(10) . .
C6DA N4BA C0EA C4 95.4(10) . .
C6DA C9DA C7DA C77 176.3(8) . .
C6DA C9DA C8CA C5BA -178.5(7) . .
N7AA C2AA C71 C30 171.1(8) . .
N7AA C2AA C71 C6FA -6.5(13) . .
N7AA C4EA C6CA N9 -68.7(13) . .
N7AA C4EA C6CA C25 172.9(9) . .
N5 C31 C53 C70 173.4(8) . .
N5 C31 C53 C1BA -4.8(9) . .
N5 C54 C59 C51 -176.4(8) . .
N5 C54 C1BA C53 -2.3(9) . .
N5 C54 C1BA C72 173.6(7) . .
N5 C83 C15 C3DA -170.1(7) . .
N4BA C6DA C9DA C7DA -11.0(14) . .
N4BA C6DA C9DA C8CA 165.9(8) . .
N4BA C0EA C4 N34 -67.6(9) . .
N4BA C0EA C4 C7FA 174.4(6) . .
C2AA N7AA C4EA C3FA -149.1(10) . .
C2AA N7AA C4EA C6CA 95.4(11) . .
C2AA C71 C6FA C76 172.7(8) . .
C4CA C0AA C5BA C8CA -170.0(9) . .
C4CA C0AA C5BA C91 4.7(8) . .
C4CA C0AA C4BA N24 -173.5(7) . .
C4CA C0AA C4BA C0BA 4.4(12) . .
C4CA C11 C79 C63 8.1(19) . .
C4CA C11 C79 C1FA -176.3(9) . .
C4CA C11 C93 N44 173.9(7) . .
C4CA C11 C93 C0BA -2.8(13) . .
C4CA N13 C69 C81 -109.2(9) . .
C4CA N13 C91 C5BA -1.0(9) . .
C4CA N13 C91 C77 179.2(8) . .
C6AA N2AA C55 C66 -177.2(8) . .
C6AA N2AA C55 C92 0.7(9) . .
C6AA N2AA C84 C96 -112.4(9) . .
C6AA C2FA C29 N0AA -175.5(7) . .
C6AA C2FA C29 C10 8.8(12) . .
C6AA C2FA C92 C55 3.3(8) . .
C6AA C2FA C92 C61 -171.3(9) . .
C6 N1AA C64 C3AA -0.8(9) . .
C6 N1AA C64 C1AA -178.4(8) . .
C6 N1AA C78 C3CA -113.1(9) . .
C6 C10 C29 N0AA 176.1(7) . .
C6 C10 C29 C2FA -7.4(12) . .
C6 C10 C33 C30 10.9(16) . .
C6 C10 C33 C32 -174.4(8) . .
C9DA C6DA N4BA C0EA -174.6(9) . .
C9DA C7DA C77 C91 -1.1(13) . .
C0AA C4CA C11 C79 -175.4(9) . .
C0AA C4CA C11 C93 4.4(12) . .
C0AA C4CA N13 C69 -164.0(8) . .
C0AA C4CA N13 C91 4.0(9) . .
C0AA C5BA C8CA C9DA 179.0(8) . .
C0AA C5BA C91 N13 -2.3(8) . .
C0AA C5BA C91 C77 177.5(7) . .
C0AA C4BA C0BA C8BA 175.9(7) . .
C0AA C4BA C0BA C93 -2.8(13) . .
C1AA C1DA C9AA C2CA 175.0(8) . .
C1AA C1DA C9AA C0CA -2.0(12) . .
C4AA C1EA C9BA C7CA -175.4(9) . .
C4AA C1EA C9BA C70 3.9(13) . .
C4AA C1EA N41 C2DA 4.2(9) . .
C4AA C1EA N41 C50 -159.5(8) . .
C4AA C31 C53 C70 -7.9(12) . .
C4AA C31 C53 C1BA 174.0(7) . .
C10 C6 C8AA C3AA 175.6(7) . .
C10 C6 C8AA C6AA -6.3(11) . .
C11 C4CA C0AA C5BA 175.2(7) . .
C11 C4CA C0AA C4BA -5.2(11) . .
C11 C4CA N13 C69 15.4(14) . .
C11 C4CA N13 C91 -176.5(8) . .
C11 C79 C1FA N44 -0.2(10) . .
C11 C79 C1FA C6BA 176.5(8) . .
C11 C93 C0BA C4BA 2.0(13) . .
C11 C93 C0BA C8BA -176.2(9) . .
C12 C7BA C8DA C66 175.8(8) . .
C12 C7BA C61 C92 -178.0(8) . .
C12 N1 C8EA C0FA 90.7(11) . .
C12 N1 C8EA C42 -147.3(10) . .
N13 C4CA C0AA C5BA -5.3(9) . .
N13 C4CA C0AA C4BA 174.3(7) . .
N13 C4CA C11 C79 5.3(16) . .
N13 C4CA C11 C93 -175.0(8) . .
N13 C69 C81 C56 -178.1(7) . .
C5BA C0AA C4BA N24 6.0(15) . .
C5BA C0AA C4BA C0BA -176.1(8) . .
C1EA C4AA C31 N5 -175.1(8) . .
C1EA C4AA C31 C53 6.5(12) . .
C1EA C4AA C48 C2DA 4.7(9) . .
C1EA C4AA C48 C1CA -170.1(10) . .
C1EA C9BA C7CA C37 -172.8(10) . .
C1EA C9BA C7CA C58 4.7(19) . .
C1EA C9BA C70 N5AA 173.9(8) . .
C1EA C9BA C70 C53 -5.4(13) . .
C1EA N41 C2DA C36 -178.2(8) . .
C1EA N41 C2DA C48 -1.2(9) . .
C1EA N41 C50 C40 -112.1(11) . .
N5AA C37 C7CA C9BA -6.4(10) . .
N5AA C37 C7CA C58 175.5(8) . .
N5AA C37 C5EA C7AA -175.9(10) . .
N5AA C68 C101 C2BA -177.4(8) . .
C1DA C1AA C64 N1AA -174.9(7) . .
C1DA C1AA C64 C3AA 7.7(12) . .
C1DA C9AA C2CA N34 -13.5(14) . .
C1DA C9AA C0CA C3AA 2.3(13) . .
C2FA C6AA C8AA C3AA -174.5(8) . .
C2FA C6AA C8AA C6 8.1(11) . .
C8AA C3AA C0CA C9AA 178.8(8) . .
C8AA C3AA C64 N1AA -2.7(8) . .
C8AA C3AA C64 C1AA 175.1(7) . .
C8AA C6AA C2FA C29 -9.3(11) . .
C8AA C6AA C2FA C92 175.3(7) . .
C8AA C6 C10 C29 6.0(11) . .
C8AA C6 C10 C33 -175.7(8) . .
C19 N24 C4BA C0AA -177.9(8) . .
C19 N24 C4BA C0BA 3.9(9) . .
C19 N24 C85 C5CA 84.4(9) . .
C19 C26 C97 C28 -2.0(13) . .
C19 C8BA C52 C28 4.4(13) . .
C19 C8BA C0BA C4BA 5.7(9) . .
C19 C8BA C0BA C93 -176.0(10) . .
C7DA C9DA C8CA C5BA -1.5(12) . .
C7DA C77 C91 N13 -175.5(8) . .
C7DA C77 C91 C5BA 4.8(13) . .
C9AA C2CA N34 C4 -169.5(9) . .
C9BA C1EA N41 C2DA -178.6(8) . .
C9BA C1EA N41 C50 17.7(14) . .
C9BA C7CA C58 C3BA -176.9(10) . .
C7BA C12 N1 C8EA -169.8(10) . .
C7BA C8DA C66 C55 0.0(13) . .
C7BA C61 C92 C2FA 178.3(8) . .
C7BA C61 C92 C55 4.0(12) . .
N24 C19 C26 C97 -178.8(8) . .
N24 C19 C8BA C52 177.0(7) . .
N24 C19 C8BA C0BA -3.3(9) . .
N24 C4BA C0BA C8BA -5.8(9) . .
N24 C4BA C0BA C93 175.4(7) . .
N24 C85 C5CA C2EA -177.3(7) . .
C2CA C9AA C0CA C3AA -174.7(8) . .
C2CA N34 C4 C0EA 93.3(11) . .
C2CA N34 C4 C7FA -144.7(11) . .
C26 C19 N24 C4BA -176.7(8) . .
C26 C19 N24 C85 -10.1(13) . .
C26 C19 C8BA C52 -6.4(12) . .
C26 C19 C8BA C0BA 173.3(8) . .
C4BA C0AA C5BA C8CA 10.4(16) . .
C4BA C0AA C5BA C91 -174.9(9) . .
C4BA N24 C85 C5CA -112.1(9) . .
C29 N0AA C32 C33 2.6(9) . .
C29 N0AA C32 C76 -179.0(8) . .
C29 N0AA C67 C60 -114.7(8) . .
C29 C10 C33 C30 -170.6(9) . .
C29 C10 C33 C32 4.1(9) . .
C29 C2FA C92 C55 -170.9(9) . .
C29 C2FA C92 C61 14.5(16) . .
C30 C71 C6FA C76 -4.8(13) . .
C31 N5 C54 C59 -179.9(8) . .
C31 N5 C54 C1BA -0.8(9) . .
C31 N5 C83 C15 -106.9(9) . .
C31 C4AA C1EA C9BA -4.5(13) . .
C31 C4AA C1EA N41 172.9(7) . .
C31 C4AA C48 C2DA -173.3(9) . .
C31 C4AA C48 C1CA 11.9(19) . .
C31 C53 C70 N5AA -171.8(8) . .
C31 C53 C70 C9BA 7.3(13) . .
C31 C53 C1BA C54 4.3(9) . .
C31 C53 C1BA C72 -170.5(9) . .
C32 N0AA C29 C10 0.1(9) . .
C32 N0AA C29 C2FA -176.0(8) . .
C32 N0AA C67 C60 85.9(9) . .
C32 C76 C6FA C71 1.6(13) . .
C33 C10 C29 N0AA -2.6(9) . .
C33 C10 C29 C2FA 173.9(7) . .
C33 C30 C71 C2AA -175.3(7) . .
C33 C30 C71 C6FA 2.3(12) . .
C33 C32 C76 C6FA 4.3(14) . .
N34 C4 C7FA C16 -170.9(12) . .
C8DA C7BA C61 C92 1.9(13) . .
C36 C2DA C48 C4AA 175.0(8) . .
C36 C2DA C48 C1CA -8.8(12) . .
C36 C86 C98 C1CA 1.6(13) . .
C36 C86 C98 C73 175.7(8) . .
C37 N5AA C68 C101 81.7(11) . .
C37 N5AA C70 C9BA 2.8(10) . .
C37 N5AA C70 C53 -177.9(9) . .
C37 C7CA C58 C3BA 0.4(14) . .
C0CA C3AA C8AA C6AA 10.5(17) . .
C0CA C3AA C8AA C6 -172.0(9) . .
C0CA C3AA C64 N1AA 174.9(7) . .
C0CA C3AA C64 C1AA -7.2(11) . .
C0CA C9AA C2CA N34 163.6(9) . .
C39 C47 C51 C59 172.8(8) . .
C39 C47 C72 C1BA -175.7(9) . .
C39 N62 C20 C13 96.6(11) . .
C39 N62 C20 C35 -141.5(11) . .
N40 C73 C98 C1CA 164.6(9) . .
N40 C73 C98 C86 -9.5(15) . .
N41 C1EA C9BA C7CA 7.7(17) . .
N41 C1EA C9BA C70 -173.0(8) . .
N41 C2DA C48 C4AA -2.2(9) . .
N41 C2DA C48 C1CA 174.0(7) . .
C2DA C36 C86 C98 -4.5(13) . .
C2DA N41 C50 C40 86.1(11) . .
N44 C93 C0BA C4BA -174.0(8) . .
N44 C93 C0BA C8BA 7.7(17) . .
C7CA C9BA C70 N5AA -6.7(10) . .
C7CA C9BA C70 C53 174.1(8) . .
C7CA C37 C5EA C7AA 2.1(15) . .
C7CA C58 C3BA C7AA 2.5(15) . .
C7CA C58 C3BA C14 -171.3(9) . .
C47 C39 N62 C20 -177.0(9) . .
C47 C51 C59 C54 -0.8(13) . .
C47 C72 C1BA C53 -179.3(9) . .
C47 C72 C1BA C54 6.2(13) . .
C48 C4AA C1EA C9BA 177.1(8) . .
C48 C4AA C1EA N41 -5.5(9) . .
C48 C4AA C31 N5 2.7(17) . .
C48 C4AA C31 C53 -175.7(9) . .
C48 C1CA C98 C73 -176.7(8) . .
C48 C1CA C98 C86 -2.6(13) . .
C8CA C9DA C7DA C77 -0.5(13) . .
C8CA C5BA C91 N13 173.7(6) . .
C8CA C5BA C91 C77 -6.5(12) . .
C8BA C19 N24 C4BA -0.3(9) . .
C8BA C19 N24 C85 166.3(7) . .
C8BA C19 C26 C97 5.2(13) . .
C51 C47 C72 C1BA -2.6(14) . .
C52 C28 C97 C26 0.2(13) . .
C52 C28 C6EA N9 169.8(9) . .
C52 C8BA C0BA C4BA -174.7(10) . .
C52 C8BA C0BA C93 3.6(19) . .
C54 N5 C31 C4AA -175.0(9) . .
C54 N5 C31 C53 3.6(9) . .
C54 N5 C83 C15 84.6(9) . .
C55 N2AA C6AA C2FA 1.5(8) . .
C55 N2AA C6AA C8AA -176.6(7) . .
C55 N2AA C84 C96 82.7(10) . .
C58 C3BA C14 N2 166.3(10) . .
C59 C54 C1BA C53 176.8(8) . .
C59 C54 C1BA C72 -7.3(12) . .
C61 C7BA C8DA C66 -4.1(14) . .
N62 C39 C47 C51 -2.4(15) . .
N62 C39 C47 C72 170.6(10) . .
N62 C20 C35 C3 -176.4(11) . .
C63 C79 C1FA N44 176.3(8) . .
C63 C79 C1FA C6BA -7.0(14) . .
C63 C88 C99 C6BA -4.3(14) . .
C63 C88 C0DA N3 161.9(11) . .
C64 N1AA C6 C10 -177.2(8) . .
C64 N1AA C6 C8AA 4.0(9) . .
C64 N1AA C78 C3CA 81.2(9) . .
C64 C3AA C8AA C6AA -172.6(9) . .
C64 C3AA C8AA C6 5.0(8) . .
C64 C3AA C0CA C9AA 2.1(12) . .
C64 C1AA C1DA C9AA -3.0(12) . .
C66 C55 C92 C2FA 175.6(8) . .
C66 C55 C92 C61 -8.5(12) . .
C67 N0AA C29 C10 -161.5(7) . .
C67 N0AA C29 C2FA 22.4(13) . .
C67 N0AA C32 C33 165.4(7) . .
C67 N0AA C32 C76 -16.1(13) . .
C67 C60 C5 C17 84.0(12) . .
C67 C60 C5 C17A 162(2) . .
C68 N5AA C37 C7CA 169.9(8) . .
C68 N5AA C37 C5EA -12.0(15) . .
C68 N5AA C70 C9BA -163.0(9) . .
C68 N5AA C70 C53 16.3(16) . .
C68 C101 C2BA C24 176.4(11) . .
C68 C101 C2BA C24A 83(3) . .
C69 N13 C91 C5BA 168.4(7) . .
C69 N13 C91 C77 -11.4(12) . .
C70 N5AA C37 C7CA 2.5(10) . .
C70 N5AA C37 C5EA -179.3(10) . .
C70 N5AA C68 C101 -113.8(11) . .
C70 C9BA C7CA C37 7.9(10) . .
C70 C9BA C7CA C58 -174.6(11) . .
C70 C53 C1BA C54 -173.2(10) . .
C70 C53 C1BA C72 11.9(19) . .
C71 C30 C33 C10 177.6(8) . .
C71 C30 C33 C32 3.3(11) . .
C72 C47 C51 C59 -0.3(14) . .
C73 N40 C21 C1 -143.4(10) . .
C73 N40 C21 C21 91.2(11) . 10_554
C76 C32 C33 C10 177.4(8) . .
C76 C32 C33 C30 -6.7(12) . .
C78 N1AA C6 C10 16.1(14) . .
C78 N1AA C6 C8AA -162.7(7) . .
C78 N1AA C64 C3AA 167.6(6) . .
C78 N1AA C64 C1AA -10.0(12) . .
C78 C3CA C49 C45 -178.2(12) . .
C78 C3CA C49 C45A 73.8(19) . .
C79 C11 C93 N44 -6.3(10) . .
C79 C11 C93 C0BA 177.0(8) . .
C79 C63 C88 C99 2.9(14) . .
C79 C63 C88 C0DA -174.5(9) . .
C83 N5 C31 C4AA 15.9(15) . .
C83 N5 C31 C53 -165.5(8) . .
C83 N5 C54 C59 -9.5(13) . .
C83 N5 C54 C1BA 169.5(7) . .
C84 N2AA C6AA C2FA -165.1(7) . .
C84 N2AA C6AA C8AA 16.9(13) . .
C84 N2AA C55 C66 -9.6(12) . .
C84 N2AA C55 C92 168.3(6) . .
C85 N24 C4BA C0AA 17.5(14) . .
C85 N24 C4BA C0BA -160.7(8) . .
C86 C36 C2DA N41 -174.9(8) . .
C86 C36 C2DA C48 8.4(13) . .
C88 C63 C79 C11 177.8(9) . .
C88 C63 C79 C1FA 2.8(14) . .
C88 C99 C6BA C1FA 0.0(15) . .
C91 N13 C69 C81 83.8(8) . .
C91 C5BA C8CA C9DA 4.6(11) . .
C92 C2FA C29 N0AA -1.8(16) . .
C92 C2FA C29 C10 -177.5(8) . .
C92 C55 C66 C8DA 6.5(13) . .
C93 C11 C79 C63 -171.7(11) . .
C93 C11 C79 C1FA 3.9(10) . .
C93 N44 C46 C22 -115.5(12) . .
C93 N44 C1FA C79 -3.7(10) . .
C93 N44 C1FA C6BA -179.9(9) . .
C97 C28 C52 C8BA -1.5(14) . .
C97 C28 C6EA N9 -5.3(14) . .
C98 C1CA C48 C4AA -179.7(10) . .
C98 C1CA C48 C2DA 5.9(13) . .
C99 C88 C0DA N3 -15.3(18) . .
C99 C6BA C1FA N44 -178.3(9) . .
C99 C6BA C1FA C79 5.7(14) . .
C7AA C3BA C14 N2 -7.5(16) . .
C5EA C37 C7CA C9BA 175.3(9) . .
C5EA C37 C7CA C58 -2.8(14) . .
C5EA C7AA C3BA C58 -3.2(16) . .
C5EA C7AA C3BA C14 170.6(10) . .
C18 C1 C21 N40 -175.4(10) . .
C18 C1 C21 C21 -51.1(14) . 10_554
C21 N40 C73 C98 -170.0(9) . .
C21 C1 C18 C18 52.5(14) . 10_554
C0BA C8BA C52 C28 -175.2(9) . .
C3BA C7AA C5EA C37 0.9(16) . .
C1BA C53 C70 N5AA 5.5(18) . .
C1BA C53 C70 C9BA -175.3(10) . .
C1BA C54 C59 C51 4.7(13) . .
C5AA C3DA C15 C83 72.3(12) . .
N1 C12 C7BA C8DA -10.4(15) . .
N1 C12 C7BA C61 169.4(9) . .
N1 C8EA C42 C9EA -177.1(11) . .
N2 C13 C20 N62 -68.2(11) 10_554 .
N2 C13 C20 C35 172.3(10) 10_554 .
N2 C13 C8 C9 -170.2(12) 10_554 .
N3 C0FA C8EA N1 -67.3(11) . .
N3 C0FA C8EA C42 177.7(9) . .
N3 C0FA C44 C4FA -174.6(12) . .
C3FA C4EA C6CA N9 176.3(10) . .
C3FA C4EA C6CA C25 57.9(15) . .
C0FA N3 C0DA C88 -170.4(11) . .
C0FA C8EA C42 C9EA -57.2(14) . .
C0FA C44 C4FA C9EA 59.2(18) . .
C7 C27 C0EA N4BA -178.0(12) . .
C7 C27 C0EA C4 -59.1(15) . .
C4EA N7AA C2AA C71 -171.5(8) . .
C4EA C3FA C43 C5DA 62.6(16) . .
C3EA C23 C40 C50 -177.2(11) . .
C13 N2 C14 C3BA -169.7(9) 10_554 .
C13 C20 C35 C3 -58.0(15) . .
C13 C8 C9 C3 57.0(17) . .
C8EA C0FA C44 C4FA -59.5(14) . .
C20 C13 C8 C9 -53.8(15) . .
C20 C35 C3 C9 58.9(15) . .
C23 C40 C50 N41 178.0(9) . .
C25 C5DA C43 C3FA -58.3(19) . .
C9CA C87 C96 C84 77.9(10) . .
C27 C7 C16 C7FA -56.4(14) . .
C27 C0EA C4 N34 173.2(8) . .
C27 C0EA C4 C7FA 55.3(10) . .
C5DA C25 C6CA C4EA -55.7(18) . .
C5DA C25 C6CA N9 -173.6(13) . .
C0DA C88 C99 C6BA 173.0(10) . .
C0DA N3 C0FA C8EA 100.0(12) . .
C0DA N3 C0FA C44 -142.1(11) . .
C6CA N9 C6EA C28 -168.3(9) . .
C6CA C25 C5DA C43 56(2) . .
C4DA C56 C81 C69 -159.6(11) . .
C35 C3 C9 C8 -58.8(16) . .
C38 C22 C46 N44 173.3(11) . .
C0EA C4 C7FA C16 -51.1(14) . .
C42 C9EA C4FA C44 -60(2) . .
C43 C3FA C4EA N7AA -174.8(12) . .
C43 C3FA C4EA C6CA -60.9(17) . .
C44 C0FA C8EA N1 177.4(8) . .
C44 C0FA C8EA C42 62.3(13) . .
C46 N44 C93 C11 -154.1(10) . .
C46 N44 C93 C0BA 22.4(16) . .
C46 N44 C1FA C79 159.3(9) . .
C46 N44 C1FA C6BA -16.9(14) . .
C46 C22 C38 C7EA -176.0(15) . .
C46 C22 C38 C7EB 37(12) . .
C49 C3CA C78 N1AA -176.5(9) . .
C50 N41 C2DA C36 -13.0(13) . .
C50 N41 C2DA C48 164.1(7) . .
C1FA N44 C93 C11 6.2(10) . .
C1FA N44 C93 C0BA -177.3(9) . .
C1FA N44 C46 C22 86.2(13) . .
C4 C7FA C16 C7 50.8(18) . .
C5 C60 C67 N0AA -179.4(6) . .
C6EA C28 C52 C8BA -176.5(9) . .
C6EA C28 C97 C26 175.4(8) . .
C6EA N9 C6CA C4EA 93.1(13) . .
C6EA N9 C6CA C25 -146.8(11) . .
C8 C13 C20 N62 174.6(8) . .
C8 C13 C20 C35 55.1(13) . .
C16 C7 C27 C0EA 60.1(14) . .
C4FA C9EA C42 C8EA 55.1(17) . .
C5FA C2EA C5CA C85 83.3(16) . .
C4DB C56 C81 C69 76.7(13) . .
C5FB C2EA C5CA C85 -175.1(16) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351446
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 -0.643 9484.8 2142.7
2 0.000 0.302 0.833 16.1 2.5
3 0.000 0.474 0.833 31.9 7.0
4 0.000 0.526 0.333 31.9 7.0
5 0.000 0.698 0.333 16.1 2.5
6 0.302 0.302 0.667 16.1 2.5
7 0.302 0.000 0.500 16.1 2.5
8 0.474 0.474 0.667 31.9 7.0
9 0.474 1.000 0.500 31.9 7.0
10 0.526 0.526 0.167 31.9 7.0
11 0.526 0.000 0.000 31.9 7.0
12 0.698 0.698 0.167 16.1 2.5
13 0.698 1.000 0.000 16.1 2.5
