#------------------------------------------------------------------------------
#$Date: 2022-09-14 21:32:59 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/19/4021984.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_4021984
loop_
_publ_author_name
'Mao-Sen Yuan'
'Qi Fang'
'Zhi-Qiang Liu'
'Jian-Ping Guo'
'Hong-Yu Chen'
'Wen-Tao Yu'
'Gang Xue'
'Dian-Sheng Liu'
_publ_section_title
;
 Acceptor or Donor (Diaryl B or N) Substituted Octupolar Truxene:
 Synthesis, Structure, and Charge-Transfer-Enhanced Fluorescence
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7858
_journal_page_last               7861
_journal_paper_doi               10.1021/jo061210i
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C75 H69 N3'
_chemical_formula_sum            'C75 H69 N3'
_chemical_formula_weight         1012.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            8
_cell_length_a                   32.199(7)
_cell_length_b                   32.199(7)
_cell_length_c                   12.957(4)
_cell_measurement_reflns_used    5150
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.135
_cell_measurement_theta_min      2.147
_cell_volume                     11634(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir-97
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            47714
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.73
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bar
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(10)
_refine_ls_extinction_coef       0.0039(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         13599
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1643P)²+15.8495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2709
_refine_ls_wR_factor_ref         0.3586
_reflns_number_gt                6636
_reflns_number_total             13599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061210isi20060613_124025.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' 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_sg_symbol_Hall     'P 6c '
_cod_database_code               4021984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1488(3) 0.8650(3) 0.4182(5) 0.0321(18) Uani 1 1 d .
C2 C 0.1980(3) 0.8823(3) 0.4296(5) 0.042(2) Uani 1 1 d .
C3 C 0.2271(3) 0.9380(3) 0.4229(6) 0.043(2) Uani 1 1 d .
C4 C 0.2484(3) 0.9588(3) 0.5358(6) 0.054(2) Uani 1 1 d .
H4A H 0.2739 0.9520 0.5504 0.064 Uiso 1 1 calc R
H4B H 0.2625 0.9934 0.5343 0.064 Uiso 1 1 calc R
C5 C 0.2130(4) 0.9394(4) 0.6225(7) 0.091(4) Uani 1 1 d .
H5A H 0.2289 0.9537 0.6862 0.137 Uiso 1 1 calc R
H5B H 0.1993 0.9053 0.6263 0.137 Uiso 1 1 calc R
H5C H 0.1880 0.9469 0.6105 0.137 Uiso 1 1 calc R
C6 C 0.2632(3) 0.9574(3) 0.3386(7) 0.052(2) Uani 1 1 d .
H6A H 0.2870 0.9479 0.3509 0.063 Uiso 1 1 calc R
H6B H 0.2795 0.9921 0.3403 0.063 Uiso 1 1 calc R
C7 C 0.2417(3) 0.9402(3) 0.2322(6) 0.065(3) Uani 1 1 d .
H7A H 0.2667 0.9531 0.1814 0.097 Uiso 1 1 calc R
H7B H 0.2193 0.9510 0.2180 0.097 Uiso 1 1 calc R
H7C H 0.2254 0.9058 0.2300 0.097 Uiso 1 1 calc R
C8 C 0.1866(2) 0.9483(2) 0.4067(5) 0.0276(14) Uani 1 1 d .
C9 C 0.1423(3) 0.9073(2) 0.4051(6) 0.0360(16) Uani 1 1 d .
C10 C 0.1016(2) 0.9120(2) 0.3914(6) 0.0334(16) Uani 1 1 d .
H10A H 0.0710 0.8851 0.3917 0.040 Uiso 1 1 calc R
C11 C 0.1074(2) 0.9569(2) 0.3778(6) 0.0415(18) Uani 1 1 d .
H11A H 0.0803 0.9598 0.3707 0.050 Uiso 1 1 calc R
C12 C 0.1519(2) 0.9980(2) 0.3739(6) 0.0381(17) Uani 1 1 d .
C13 C 0.1925(2) 0.9933(2) 0.3948(5) 0.0290(14) Uani 1 1 d .
H13A H 0.2228 1.0204 0.4004 0.035 Uiso 1 1 calc R
C14 C 0.1320(2) 1.0483(3) 0.2692(7) 0.0460(19) Uani 1 1 d .
C15 C 0.1245(3) 1.0213(3) 0.1825(7) 0.056(2) Uani 1 1 d .
H15A H 0.1355 0.9996 0.1779 0.067 Uiso 1 1 calc R
C16 C 0.0994(3) 1.0276(4) 0.1000(7) 0.074(3) Uani 1 1 d .
H16A H 0.0940 1.0096 0.0403 0.089 Uiso 1 1 calc R
C17 C 0.0835(4) 1.0577(5) 0.1049(8) 0.097(4) Uani 1 1 d .
H17A H 0.0670 1.0606 0.0489 0.117 Uiso 1 1 calc R
C18 C 0.0908(4) 1.0851(4) 0.1912(8) 0.081(3) Uani 1 1 d .
H18A H 0.0791 1.1062 0.1938 0.098 Uiso 1 1 calc R
C19 C 0.1162(3) 1.0811(3) 0.2770(7) 0.067(3) Uani 1 1 d .
H19A H 0.1221 1.0998 0.3358 0.080 Uiso 1 1 calc R
C20 C 0.1931(3) 1.0839(3) 0.4078(7) 0.0440(19) Uani 1 1 d .
C21 C 0.2260(3) 1.1244(2) 0.3565(7) 0.049(2) Uani 1 1 d .
H21A H 0.2242 1.1248 0.2849 0.059 Uiso 1 1 calc R
C22 C 0.2605(4) 1.1634(4) 0.4036(11) 0.082(3) Uani 1 1 d .
H22A H 0.2811 1.1904 0.3652 0.098 Uiso 1 1 calc R
C23 C 0.2656(3) 1.1636(4) 0.5128(11) 0.082(3) Uani 1 1 d .
H23A H 0.2910 1.1894 0.5459 0.098 Uiso 1 1 calc R
C24 C 0.2330(4) 1.1258(4) 0.5670(8) 0.078(3) Uani 1 1 d .
H24A H 0.2345 1.1261 0.6387 0.094 Uiso 1 1 calc R
C25 C 0.1962(3) 1.0852(2) 0.5145(6) 0.054(2) Uani 1 1 d .
H25A H 0.1739 1.0590 0.5526 0.065 Uiso 1 1 calc R
C26 C 0.2159(3) 0.8504(3) 0.4423(6) 0.049(2) Uani 1 1 d .
C27 C 0.1828(3) 0.8006(3) 0.4452(5) 0.039(2) Uani 1 1 d .
C28 C 0.2104(3) 0.7732(3) 0.4464(5) 0.039(2) Uani 1 1 d .
C29 C 0.2027(4) 0.7433(4) 0.5486(8) 0.078(3) Uani 1 1 d .
H29A H 0.1701 0.7165 0.5491 0.094 Uiso 1 1 calc R
H29B H 0.2242 0.7304 0.5474 0.094 Uiso 1 1 calc R
C30 C 0.2114(7) 0.7723(7) 0.6498(11) 0.164(7) Uani 1 1 d .
H30A H 0.2063 0.7519 0.7080 0.247 Uiso 1 1 calc R
H30B H 0.1895 0.7843 0.6532 0.247 Uiso 1 1 calc R
H30C H 0.2437 0.7987 0.6509 0.247 Uiso 1 1 calc R
C31 C 0.2009(3) 0.7412(3) 0.3551(7) 0.067(3) Uani 1 1 d .
H31A H 0.1684 0.7144 0.3596 0.080 Uiso 1 1 calc R
H31B H 0.2226 0.7285 0.3575 0.080 Uiso 1 1 calc R
C32 C 0.2072(5) 0.7667(5) 0.2510(8) 0.118(5) Uani 1 1 d .
H32A H 0.1997 0.7442 0.1958 0.177 Uiso 1 1 calc R
H32B H 0.2398 0.7922 0.2441 0.177 Uiso 1 1 calc R
H32C H 0.1861 0.7797 0.2481 0.177 Uiso 1 1 calc R
C33 C 0.2597(3) 0.8118(3) 0.4580(7) 0.053(2) Uani 1 1 d .
C34 C 0.2631(3) 0.8564(3) 0.4604(6) 0.0399(17) Uani 1 1 d .
C35 C 0.3060(3) 0.8955(3) 0.4824(7) 0.058(2) Uani 1 1 d .
H35A H 0.3088 0.9256 0.4841 0.069 Uiso 1 1 calc R
C36 C 0.3459(3) 0.8909(3) 0.5025(7) 0.060(2) Uani 1 1 d .
H36A H 0.3751 0.9177 0.5193 0.072 Uiso 1 1 calc R
C37 C 0.3415(3) 0.8444(3) 0.4970(7) 0.056(2) Uani 1 1 d .
C38 C 0.2983(3) 0.8058(3) 0.4775(7) 0.060(2) Uani 1 1 d .
H38A H 0.2947 0.7753 0.4772 0.073 Uiso 1 1 calc R
C39 C 0.4130(3) 0.8668(3) 0.6013(8) 0.067(2) Uani 1 1 d .
C40 C 0.3961(4) 0.8743(3) 0.6954(8) 0.080(3) Uani 1 1 d .
H40A H 0.3632 0.8599 0.7055 0.096 Uiso 1 1 calc R
C41 C 0.4251(5) 0.9008(4) 0.7703(9) 0.105(4) Uani 1 1 d .
H41A H 0.4132 0.9077 0.8291 0.126 Uiso 1 1 calc R
C42 C 0.4768(5) 0.9192(4) 0.7581(11) 0.115(4) Uani 1 1 d .
H42A H 0.4982 0.9379 0.8094 0.138 Uiso 1 1 calc R
C43 C 0.4931(4) 0.9084(5) 0.6690(12) 0.128(5) Uani 1 1 d .
H43A H 0.5252 0.9171 0.6616 0.154 Uiso 1 1 calc R
C44 C 0.4623(3) 0.8856(4) 0.5960(10) 0.096(3) Uani 1 1 d .
H44A H 0.4745 0.8814 0.5341 0.115 Uiso 1 1 calc R
C45 C 0.3909(3) 0.8063(4) 0.4751(14) 0.085(4) Uani 1 1 d .
C46 C 0.3950(4) 0.7731(4) 0.5386(12) 0.096(4) Uani 1 1 d .
H46A H 0.3940 0.7740 0.6102 0.115 Uiso 1 1 calc R
C47 C 0.4008(5) 0.7378(5) 0.4837(19) 0.129(8) Uani 1 1 d .
H47A H 0.4042 0.7152 0.5216 0.155 Uiso 1 1 calc R
C48 C 0.4016(5) 0.7359(6) 0.3897(18) 0.135(8) Uani 1 1 d .
H48A H 0.4073 0.7131 0.3594 0.162 Uiso 1 1 calc R
C49 C 0.3943(4) 0.7665(5) 0.3258(15) 0.118(5) Uani 1 1 d .
H49A H 0.3925 0.7625 0.2545 0.141 Uiso 1 1 calc R
C50 C 0.3901(4) 0.8024(5) 0.3712(19) 0.132(7) Uani 1 1 d .
H50A H 0.3866 0.8242 0.3306 0.159 Uiso 1 1 calc R
C51 C 0.1343(3) 0.7842(3) 0.4411(6) 0.046(2) Uani 1 1 d .
C52 C 0.1162(3) 0.8156(3) 0.4280(5) 0.040(2) Uani 1 1 d .
C53 C 0.0615(3) 0.7890(3) 0.4268(6) 0.047(2) Uani 1 1 d .
C54 C 0.0419(3) 0.7905(3) 0.3248(6) 0.058(2) Uani 1 1 d .
H54A H 0.0492 0.8231 0.3121 0.070 Uiso 1 1 calc R
H54B H 0.0073 0.7706 0.3279 0.070 Uiso 1 1 calc R
C55 C 0.0595(3) 0.7743(4) 0.2338(7) 0.086(3) Uani 1 1 d .
H55A H 0.0442 0.7763 0.1719 0.129 Uiso 1 1 calc R
H55B H 0.0520 0.7417 0.2442 0.129 Uiso 1 1 calc R
H55C H 0.0936 0.7946 0.2273 0.129 Uiso 1 1 calc R
C56 C 0.0409(2) 0.8051(2) 0.5165(5) 0.0327(16) Uani 1 1 d .
H56A H 0.0480 0.8377 0.5030 0.039 Uiso 1 1 calc R
H56B H 0.0063 0.7848 0.5169 0.039 Uiso 1 1 calc R
C57 C 0.0601(3) 0.8036(3) 0.6242(6) 0.061(2) Uani 1 1 d .
H57A H 0.0445 0.8128 0.6751 0.091 Uiso 1 1 calc R
H57B H 0.0941 0.8254 0.6264 0.091 Uiso 1 1 calc R
H57C H 0.0537 0.7716 0.6383 0.091 Uiso 1 1 calc R
C58 C 0.0512(3) 0.7378(3) 0.4563(7) 0.056(2) Uani 1 1 d .
C59 C 0.0933(3) 0.7347(3) 0.4612(6) 0.0460(19) Uani 1 1 d .
C60 C 0.0872(3) 0.6890(3) 0.4860(8) 0.068(2) Uani 1 1 d .
H60A H 0.1140 0.6854 0.4910 0.082 Uiso 1 1 calc R
C61 C 0.0422(3) 0.6498(3) 0.5027(6) 0.058(2) Uani 1 1 d .
H61A H 0.0389 0.6200 0.5165 0.069 Uiso 1 1 calc R
C62 C 0.0012(3) 0.6551(3) 0.4987(6) 0.059(2) Uani 1 1 d .
C63 C 0.0066(3) 0.6986(3) 0.4764(8) 0.060(2) Uani 1 1 d .
H63A H -0.0203 0.7022 0.4746 0.072 Uiso 1 1 calc R
C64 C -0.0503(3) 0.5823(3) 0.6039(7) 0.068(2) Uani 1 1 d .
C65 C -0.0255(3) 0.5992(3) 0.6949(7) 0.071(2) Uani 1 1 d .
H65A H -0.0056 0.6321 0.7028 0.085 Uiso 1 1 calc R
C66 C -0.0286(4) 0.5699(4) 0.7742(9) 0.104(4) Uani 1 1 d .
H66A H -0.0094 0.5819 0.8324 0.125 Uiso 1 1 calc R
C67 C -0.0625(5) 0.5201(4) 0.7643(10) 0.112(4) Uani 1 1 d .
H67A H -0.0665 0.4990 0.8175 0.134 Uiso 1 1 calc R
C68 C -0.0891(5) 0.5037(4) 0.6764(14) 0.129(5) Uani 1 1 d .
H68A H -0.1126 0.4716 0.6704 0.155 Uiso 1 1 calc R
C69 C -0.0808(4) 0.5344(3) 0.5985(9) 0.093(3) Uani 1 1 d .
H69A H -0.0970 0.5219 0.5367 0.112 Uiso 1 1 calc R
C70 C -0.0850(3) 0.6077(3) 0.4750(13) 0.085(4) Uani 1 1 d .
C71 C -0.1256(4) 0.5991(4) 0.5340(12) 0.091(4) Uani 1 1 d .
H71A H -0.1258 0.5942 0.6048 0.109 Uiso 1 1 calc R
C72 C -0.1642(4) 0.5979(3) 0.4885(16) 0.113(6) Uani 1 1 d .
H72A H -0.1900 0.5943 0.5275 0.136 Uiso 1 1 calc R
C73 C -0.1638(4) 0.6024(4) 0.3784(15) 0.117(6) Uani 1 1 d .
H73A H -0.1901 0.5998 0.3431 0.140 Uiso 1 1 calc R
C74 C -0.1245(4) 0.6104(4) 0.3290(13) 0.109(5) Uani 1 1 d .
H74A H -0.1243 0.6148 0.2581 0.131 Uiso 1 1 calc R
C75 C -0.0843(5) 0.6130(4) 0.3697(19) 0.126(6) Uani 1 1 d .
H75A H -0.0583 0.6179 0.3293 0.151 Uiso 1 1 calc R
C76 C 0.3503(3) 0.6339(3) 0.9476(6) 0.0381(19) Uani 1 1 d .
C77 C 0.3011(3) 0.6173(3) 0.9487(5) 0.0382(19) Uani 1 1 d .
C78 C 0.2730(3) 0.5629(3) 0.9451(6) 0.045(2) Uani 1 1 d .
C79 C 0.2422(4) 0.5401(3) 1.0467(8) 0.077(3) Uani 1 1 d .
H79A H 0.2155 0.5461 1.0468 0.092 Uiso 1 1 calc R
H79B H 0.2290 0.5057 1.0446 0.092 Uiso 1 1 calc R
C80 C 0.2699(7) 0.5592(4) 1.1467(11) 0.169(8) Uani 1 1 d .
H80A H 0.2489 0.5438 1.2041 0.253 Uiso 1 1 calc R
H80B H 0.2824 0.5932 1.1506 0.253 Uiso 1 1 calc R
H80C H 0.2958 0.5526 1.1486 0.253 Uiso 1 1 calc R
C81 C 0.2417(4) 0.5420(4) 0.8522(9) 0.083(3) Uani 1 1 d .
H81A H 0.2164 0.5501 0.8543 0.100 Uiso 1 1 calc R
H81B H 0.2267 0.5074 0.8548 0.100 Uiso 1 1 calc R
C82 C 0.2689(6) 0.5598(4) 0.7509(9) 0.152(7) Uani 1 1 d .
H82A H 0.2471 0.5455 0.6942 0.228 Uiso 1 1 calc R
H82B H 0.2934 0.5512 0.7473 0.228 Uiso 1 1 calc R
H82C H 0.2834 0.5941 0.7471 0.228 Uiso 1 1 calc R
C83 C 0.3127(3) 0.5499(3) 0.9566(7) 0.059(2) Uani 1 1 d .
C84 C 0.3572(3) 0.5913(3) 0.9600(6) 0.0466(19) Uani 1 1 d .
C85 C 0.3971(3) 0.5847(3) 0.9764(8) 0.067(2) Uani 1 1 d .
H85A H 0.4278 0.6114 0.9780 0.080 Uiso 1 1 calc R
C86 C 0.3915(3) 0.5400(3) 0.9898(6) 0.058(2) Uani 1 1 d .
H86A H 0.4183 0.5367 1.0005 0.070 Uiso 1 1 calc R
C87 C 0.3459(3) 0.4994(3) 0.9874(6) 0.0539(19) Uani 1 1 d .
C88 C 0.3061(3) 0.5042(3) 0.9706(7) 0.063(2) Uani 1 1 d .
H88A H 0.2756 0.4774 0.9686 0.076 Uiso 1 1 calc R
C89 C 0.3655(3) 0.4488(3) 1.0940(7) 0.064(2) Uani 1 1 d .
C90 C 0.3740(3) 0.4748(3) 1.1868(7) 0.074(3) Uani 1 1 d .
H90A H 0.3629 0.4964 1.1921 0.089 Uiso 1 1 calc R
C91 C 0.3964(4) 0.4702(4) 1.2648(9) 0.099(3) Uani 1 1 d .
H91A H 0.4027 0.4893 1.3230 0.118 Uiso 1 1 calc R
C92 C 0.4115(4) 0.4350(5) 1.2603(10) 0.101(4) Uani 1 1 d .
H92A H 0.4274 0.4308 1.3159 0.122 Uiso 1 1 calc R
C93 C 0.4020(5) 0.4073(6) 1.1719(12) 0.128(5) Uani 1 1 d .
H93A H 0.4104 0.3836 1.1683 0.154 Uiso 1 1 calc R
C94 C 0.3801(4) 0.4153(4) 1.0902(9) 0.095(3) Uani 1 1 d .
H94A H 0.3749 0.3976 1.0301 0.114 Uiso 1 1 calc R
C95 C 0.3035(4) 0.4133(3) 0.9663(9) 0.066(3) Uani 1 1 d .
C96 C 0.3045(3) 0.4140(3) 0.8542(8) 0.060(3) Uani 1 1 d .
H96A H 0.3274 0.4409 0.8187 0.073 Uiso 1 1 calc R
C97 C 0.2717(4) 0.3750(4) 0.8030(8) 0.073(3) Uani 1 1 d .
H97A H 0.2727 0.3743 0.7313 0.087 Uiso 1 1 calc R
C98 C 0.2370(3) 0.3362(3) 0.8548(7) 0.059(2) Uani 1 1 d .
H98A H 0.2143 0.3098 0.8177 0.071 Uiso 1 1 calc R
C99 C 0.2349(4) 0.3354(4) 0.9606(9) 0.066(3) Uani 1 1 d .
H99A H 0.2109 0.3093 0.9959 0.079 Uiso 1 1 calc R
C100 C 0.2696(3) 0.3745(3) 1.0119(8) 0.071(3) Uani 1 1 d .
H10B H 0.2694 0.3736 1.0836 0.086 Uiso 1 1 calc R
N1 N 0.15736(19) 1.04346(18) 0.3547(5) 0.0459(16) Uani 1 1 d .
N2 N 0.3834(3) 0.8417(3) 0.5196(6) 0.076(2) Uani 1 1 d .
N3 N -0.0435(2) 0.6133(2) 0.5206(6) 0.072(2) Uani 1 1 d .
N4 N 0.3420(3) 0.4549(2) 1.0068(5) 0.067(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C52 119.7(7) . .
C2 C1 C9 107.3(6) . .
C52 C1 C9 132.8(7) . .
C1 C2 C26 120.9(7) . .
C1 C2 C3 111.2(7) . .
C26 C2 C3 127.9(8) . .
C6 C3 C8 112.7(6) . .
C6 C3 C2 114.7(7) . .
C8 C3 C2 100.0(6) . .
C6 C3 C4 114.3(7) . .
C8 C3 C4 105.6(7) . .
C2 C3 C4 108.2(6) . .
C5 C4 C3 115.6(6) . .
C5 C4 H4A 108.4 . .
C3 C4 H4A 108.4 . .
C5 C4 H4B 108.4 . .
C3 C4 H4B 108.4 . .
H4A C4 H4B 107.5 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 C7 113.3(6) . .
C3 C6 H6A 108.9 . .
C7 C6 H6A 108.9 . .
C3 C6 H6B 108.9 . .
C7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C13 C8 C9 122.8(6) . .
C13 C8 C3 124.6(6) . .
C9 C8 C3 112.6(6) . .
C8 C9 C10 118.2(6) . .
C8 C9 C1 109.0(6) . .
C10 C9 C1 132.8(6) . .
C11 C10 C9 119.1(6) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C12 123.0(6) . .
C10 C11 H11A 118.5 . .
C12 C11 H11A 118.5 . .
C11 C12 N1 122.2(6) . .
C11 C12 C13 117.5(6) . .
N1 C12 C13 120.2(6) . .
C8 C13 C12 119.0(6) . .
C8 C13 H13A 120.5 . .
C12 C13 H13A 120.5 . .
C15 C14 C19 122.0(8) . .
C15 C14 N1 119.7(6) . .
C19 C14 N1 118.3(8) . .
C14 C15 C16 117.5(8) . .
C14 C15 H15A 121.2 . .
C16 C15 H15A 121.2 . .
C17 C16 C15 122.3(10) . .
C17 C16 H16A 118.9 . .
C15 C16 H16A 118.9 . .
C16 C17 C18 120.9(9) . .
C16 C17 H17A 119.6 . .
C18 C17 H17A 119.6 . .
C17 C18 C19 120.1(8) . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C14 C19 C18 117.2(9) . .
C14 C19 H19A 121.4 . .
C18 C19 H19A 121.4 . .
C21 C20 C25 116.4(8) . .
C21 C20 N1 121.7(8) . .
C25 C20 N1 121.9(8) . .
C22 C21 C20 123.7(9) . .
C22 C21 H21A 118.1 . .
C20 C21 H21A 118.1 . .
C21 C22 C23 119.8(10) . .
C21 C22 H22A 120.1 . .
C23 C22 H22A 120.1 . .
C24 C23 C22 118.7(10) . .
C24 C23 H23A 120.6 . .
C22 C23 H23A 120.6 . .
C23 C24 C25 119.9(10) . .
C23 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
C20 C25 C24 121.3(9) . .
C20 C25 H25A 119.4 . .
C24 C25 H25A 119.4 . .
C27 C26 C2 118.5(7) . .
C27 C26 C34 106.8(7) . .
C2 C26 C34 134.5(8) . .
C51 C27 C26 119.9(7) . .
C51 C27 C28 130.8(8) . .
C26 C27 C28 109.2(7) . .
C33 C28 C31 115.5(7) . .
C33 C28 C27 102.0(7) . .
C31 C28 C27 114.2(7) . .
C33 C28 C29 101.9(7) . .
C31 C28 C29 109.1(7) . .
C27 C28 C29 113.5(7) . .
C30 C29 C28 114.5(9) . .
C30 C29 H29A 108.6 . .
C28 C29 H29A 108.6 . .
C30 C29 H29B 108.6 . .
C28 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 C32 113.5(8) . .
C28 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
C28 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C38 C33 C34 122.4(8) . .
C38 C33 C28 125.2(8) . .
C34 C33 C28 112.0(7) . .
C35 C34 C33 118.8(7) . .
C35 C34 C26 132.1(8) . .
C33 C34 C26 109.0(7) . .
C34 C35 C36 120.5(7) . .
C34 C35 H35A 119.7 . .
C36 C35 H35A 119.7 . .
C35 C36 C37 119.3(7) . .
C35 C36 H36A 120.4 . .
C37 C36 H36A 120.4 . .
C38 C37 N2 123.6(7) . .
C38 C37 C36 119.4(7) . .
N2 C37 C36 116.9(7) . .
C37 C38 C33 119.5(8) . .
C37 C38 H38A 120.2 . .
C33 C38 H38A 120.2 . .
N2 C39 C44 121.3(10) . .
N2 C39 C40 123.6(8) . .
C44 C39 C40 115.1(9) . .
C41 C40 C39 122.7(10) . .
C41 C40 H40A 118.7 . .
C39 C40 H40A 118.7 . .
C40 C41 C42 118.3(12) . .
C40 C41 H41A 120.9 . .
C42 C41 H41A 120.9 . .
C43 C42 C41 119.0(11) . .
C43 C42 H42A 120.5 . .
C41 C42 H42A 120.5 . .
C44 C43 C42 118.0(13) . .
C44 C43 H43A 121.0 . .
C42 C43 H43A 121.0 . .
C43 C44 C39 126.4(13) . .
C43 C44 H44A 116.8 . .
C39 C44 H44A 116.8 . .
C50 C45 N2 118.8(13) . .
C50 C45 C46 121.2(12) . .
N2 C45 C46 119.8(15) . .
C45 C46 C47 114.3(16) . .
C45 C46 H46A 122.8 . .
C47 C46 H46A 122.8 . .
C48 C47 C46 123.4(19) . .
C48 C47 H47A 118.3 . .
C46 C47 H47A 118.3 . .
C47 C48 C49 122.9(17) . .
C47 C48 H48A 118.5 . .
C49 C48 H48A 118.5 . .
C50 C49 C48 117.7(18) . .
C50 C49 H49A 121.1 . .
C48 C49 H49A 121.1 . .
C45 C50 C49 120.2(14) . .
C45 C50 H50A 119.9 . .
C49 C50 H50A 119.9 . .
C27 C51 C52 121.8(8) . .
C27 C51 C59 128.8(8) . .
C52 C51 C59 109.0(7) . .
C1 C52 C51 118.8(7) . .
C1 C52 C53 129.3(7) . .
C51 C52 C53 111.9(7) . .
C54 C53 C52 112.6(6) . .
C54 C53 C56 113.4(7) . .
C52 C53 C56 111.8(6) . .
C54 C53 C58 112.7(7) . .
C52 C53 C58 99.7(7) . .
C56 C53 C58 105.7(6) . .
C53 C54 C55 116.5(8) . .
C53 C54 H54A 108.2 . .
C55 C54 H54A 108.2 . .
C53 C54 H54B 108.2 . .
C55 C54 H54B 108.2 . .
H54A C54 H54B 107.3 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C57 C56 C53 115.1(6) . .
C57 C56 H56A 108.5 . .
C53 C56 H56A 108.5 . .
C57 C56 H56B 108.5 . .
C53 C56 H56B 108.5 . .
H56A C56 H56B 107.5 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C63 C58 C59 121.7(8) . .
C63 C58 C53 125.8(8) . .
C59 C58 C53 112.5(7) . .
C58 C59 C60 116.4(8) . .
C58 C59 C51 106.4(7) . .
C60 C59 C51 137.1(8) . .
C61 C60 C59 121.3(8) . .
C61 C60 H60A 119.4 . .
C59 C60 H60A 119.4 . .
C60 C61 C62 120.0(8) . .
C60 C61 H61A 120.0 . .
C62 C61 H61A 120.0 . .
C63 C62 C61 119.3(8) . .
C63 C62 N3 124.4(7) . .
C61 C62 N3 116.3(7) . .
C62 C63 C58 121.3(8) . .
C62 C63 H63A 119.4 . .
C58 C63 H63A 119.4 . .
C69 C64 C65 116.2(9) . .
C69 C64 N3 122.3(9) . .
C65 C64 N3 121.5(8) . .
C66 C65 C64 123.0(10) . .
C66 C65 H65A 118.5 . .
C64 C65 H65A 118.5 . .
C65 C66 C67 117.5(11) . .
C65 C66 H66A 121.3 . .
C67 C66 H66A 121.3 . .
C68 C67 C66 119.4(11) . .
C68 C67 H67A 120.3 . .
C66 C67 H67A 120.3 . .
C69 C68 C67 119.2(12) . .
C69 C68 H68A 120.4 . .
C67 C68 H68A 120.4 . .
C68 C69 C64 124.3(12) . .
C68 C69 H69A 117.8 . .
C64 C69 H69A 117.8 . .
C75 C70 N3 116.9(11) . .
C75 C70 C71 121.0(12) . .
N3 C70 C71 122.0(14) . .
C72 C71 C70 120.9(15) . .
C72 C71 H71A 119.6 . .
C70 C71 H71A 119.6 . .
C71 C72 C73 117.9(15) . .
C71 C72 H72A 121.1 . .
C73 C72 H72A 121.1 . .
C74 C73 C72 117.4(13) . .
C74 C73 H73A 121.3 . .
C72 C73 H73A 121.3 . .
C73 C74 C75 127.8(18) . .
C73 C74 H74A 116.1 . .
C75 C74 H74A 116.1 . .
C74 C75 C70 114.9(14) . .
C74 C75 H75A 122.5 . .
C70 C75 H75A 122.5 . .
C77 C76 C77 119.2(8) . 2_665
C77 C76 C84 107.7(7) . .
C77 C76 C84 132.5(7) 2_665 .
C76 C77 C76 120.8(8) . 3_565
C76 C77 C78 110.6(7) . .
C76 C77 C78 128.5(8) 3_565 .
C81 C78 C77 115.0(7) . .
C81 C78 C83 114.9(8) . .
C77 C78 C83 102.2(7) . .
C81 C78 C79 109.6(8) . .
C77 C78 C79 112.4(7) . .
C83 C78 C79 101.9(7) . .
C80 C79 C78 114.6(9) . .
C80 C79 H79A 108.6 . .
C78 C79 H79A 108.6 . .
C80 C79 H79B 108.6 . .
C78 C79 H79B 108.6 . .
H79A C79 H79B 107.6 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C78 C81 C82 113.2(9) . .
C78 C81 H81A 108.9 . .
C82 C81 H81A 108.9 . .
C78 C81 H81B 108.9 . .
C82 C81 H81B 108.9 . .
H81A C81 H81B 107.8 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C84 C83 C88 123.4(8) . .
C84 C83 C78 110.0(8) . .
C88 C83 C78 126.4(8) . .
C83 C84 C85 116.0(8) . .
C83 C84 C76 108.8(7) . .
C85 C84 C76 135.2(8) . .
C86 C85 C84 121.6(8) . .
C86 C85 H85A 119.2 . .
C84 C85 H85A 119.2 . .
C85 C86 C87 120.4(8) . .
C85 C86 H86A 119.8 . .
C87 C86 H86A 119.8 . .
C88 C87 N4 122.0(7) . .
C88 C87 C86 119.8(7) . .
N4 C87 C86 118.1(7) . .
C87 C88 C83 118.8(8) . .
C87 C88 H88A 120.6 . .
C83 C88 H88A 120.6 . .
C94 C89 C90 117.0(9) . .
C94 C89 N4 119.5(8) . .
C90 C89 N4 123.5(8) . .
C91 C90 C89 123.6(10) . .
C91 C90 H90A 118.2 . .
C89 C90 H90A 118.2 . .
C90 C91 C92 119.0(11) . .
C90 C91 H91A 120.5 . .
C92 C91 H91A 120.5 . .
C93 C92 C91 119.1(11) . .
C93 C92 H92A 120.5 . .
C91 C92 H92A 120.5 . .
C94 C93 C92 119.2(12) . .
C94 C93 H93A 120.4 . .
C92 C93 H93A 120.4 . .
C93 C94 C89 122.1(11) . .
C93 C94 H94A 119.0 . .
C89 C94 H94A 119.0 . .
C100 C95 N4 131.2(11) . .
C100 C95 C96 117.8(9) . .
N4 C95 C96 110.9(9) . .
C97 C96 C95 118.5(9) . .
C97 C96 H96A 120.8 . .
C95 C96 H96A 120.8 . .
C96 C97 C98 120.9(10) . .
C96 C97 H97A 119.5 . .
C98 C97 H97A 119.5 . .
C97 C98 C99 121.2(9) . .
C97 C98 H98A 119.4 . .
C99 C98 H98A 119.4 . .
C100 C99 C98 117.3(10) . .
C100 C99 H99A 121.3 . .
C98 C99 H99A 121.3 . .
C95 C100 C99 124.2(10) . .
C95 C100 H10B 117.9 . .
C99 C100 H10B 117.9 . .
C12 N1 C20 119.6(6) . .
C12 N1 C14 118.0(6) . .
C20 N1 C14 121.5(6) . .
C39 N2 C45 116.2(8) . .
C39 N2 C37 121.1(7) . .
C45 N2 C37 121.3(7) . .
C70 N3 C64 115.7(8) . .
C70 N3 C62 119.5(7) . .
C64 N3 C62 123.1(8) . .
C87 N4 C95 119.9(7) . .
C87 N4 C89 120.1(7) . .
C95 N4 C89 116.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.402(11) .
C1 C52 1.406(11) .
C1 C9 1.486(10) .
C2 C26 1.415(12) .
C2 C3 1.556(11) .
C3 C6 1.486(12) .
C3 C8 1.513(10) .
C3 C4 1.612(10) .
C4 C5 1.495(13) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.518(13) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C13 1.372(8) .
C8 C9 1.377(9) .
C9 C10 1.406(9) .
C10 C11 1.371(9) .
C10 H10A 0.9300 .
C11 C12 1.380(9) .
C11 H11A 0.9300 .
C12 N1 1.408(8) .
C12 C13 1.415(8) .
C13 H13A 0.9300 .
C14 C15 1.366(12) .
C14 C19 1.385(10) .
C14 N1 1.431(10) .
C15 C16 1.414(12) .
C15 H15A 0.9300 .
C16 C17 1.305(13) .
C16 H16A 0.9300 .
C17 C18 1.370(16) .
C17 H17A 0.9300 .
C18 C19 1.424(12) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.373(11) .
C20 C25 1.386(10) .
C20 N1 1.412(10) .
C21 C22 1.338(14) .
C21 H21A 0.9300 .
C22 C23 1.424(17) .
C22 H22A 0.9300 .
C23 C24 1.340(14) .
C23 H23A 0.9300 .
C24 C25 1.423(11) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.415(12) .
C26 C34 1.452(11) .
C27 C51 1.378(11) .
C27 C28 1.533(11) .
C28 C33 1.454(12) .
C28 C31 1.497(11) .
C28 C29 1.581(13) .
C29 C30 1.552(17) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.539(16) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C38 1.373(11) .
C33 C34 1.384(11) .
C34 C35 1.355(10) .
C35 C36 1.389(10) .
C35 H35A 0.9300 .
C36 C37 1.432(10) .
C36 H36A 0.9300 .
C37 C38 1.347(10) .
C37 N2 1.426(10) .
C38 H38A 0.9300 .
C39 N2 1.382(11) .
C39 C44 1.392(12) .
C39 C40 1.404(14) .
C40 C41 1.321(15) .
C40 H40A 0.9300 .
C41 C42 1.468(16) .
C41 H41A 0.9300 .
C42 C43 1.38(2) .
C42 H42A 0.9300 .
C43 C44 1.300(16) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
C45 C50 1.35(3) .
C45 N2 1.403(13) .
C45 C46 1.406(17) .
C46 C47 1.429(19) .
C46 H46A 0.9300 .
C47 C48 1.22(3) .
C47 H47A 0.9300 .
C48 C49 1.39(2) .
C48 H48A 0.9300 .
C49 C50 1.36(2) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
C51 C52 1.407(12) .
C51 C59 1.500(12) .
C52 C53 1.525(12) .
C53 C54 1.476(11) .
C53 C56 1.551(10) .
C53 C58 1.558(13) .
C54 C55 1.510(11) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 C57 1.537(10) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 C63 1.384(11) .
C58 C59 1.408(12) .
C59 C60 1.420(12) .
C60 C61 1.383(11) .
C60 H60A 0.9300 .
C61 C62 1.413(10) .
C61 H61A 0.9300 .
C62 C63 1.355(10) .
C62 N3 1.424(10) .
C63 H63A 0.9300 .
C64 C69 1.356(12) .
C64 C65 1.375(13) .
C64 N3 1.410(10) .
C65 C66 1.364(13) .
C65 H65A 0.9300 .
C66 C67 1.423(15) .
C66 H66A 0.9300 .
C67 C68 1.363(18) .
C67 H67A 0.9300 .
C68 C69 1.343(17) .
C68 H68A 0.9300 .
C69 H69A 0.9300 .
C70 C75 1.37(3) .
C70 N3 1.386(13) .
C70 C71 1.418(15) .
C71 C72 1.359(15) .
C71 H71A 0.9300 .
C72 C73 1.43(3) .
C72 H72A 0.9300 .
C73 C74 1.324(19) .
C73 H73A 0.9300 .
C74 C75 1.361(18) .
C74 H74A 0.9300 .
C75 H75A 0.9300 .
C76 C77 1.395(11) .
C76 C77 1.413(11) 2_665
C76 C84 1.502(11) .
C77 C76 1.413(11) 3_565
C77 C78 1.519(12) .
C78 C81 1.495(12) .
C78 C83 1.537(13) .
C78 C79 1.590(13) .
C79 C80 1.517(18) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 C82 1.523(17) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 C84 1.386(12) .
C83 C88 1.392(11) .
C84 C85 1.421(12) .
C85 C86 1.369(11) .
C85 H85A 0.9300 .
C86 C87 1.395(10) .
C86 H86A 0.9300 .
C87 C88 1.383(11) .
C87 N4 1.395(9) .
C88 H88A 0.9300 .
C89 C94 1.375(12) .
C89 C90 1.411(12) .
C89 N4 1.428(10) .
C90 C91 1.292(14) .
C90 H90A 0.9300 .
C91 C92 1.441(15) .
C91 H91A 0.9300 .
C92 C93 1.389(18) .
C92 H92A 0.9300 .
C93 C94 1.365(16) .
C93 H93A 0.9300 .
C94 H94A 0.9300 .
C95 C100 1.318(13) .
C95 N4 1.397(11) .
C95 C96 1.452(14) .
C96 C97 1.346(13) .
C96 H96A 0.9300 .
C97 C98 1.365(13) .
C97 H97A 0.9300 .
C98 C99 1.372(13) .
C98 H98A 0.9300 .
C99 C100 1.367(13) .
C99 H99A 0.9300 .
C100 H10B 0.9300 .
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
C52 C1 C2 C26 5.3(11) . .
C9 C1 C2 C26 -179.2(6) . .
C52 C1 C2 C3 -176.3(6) . .
C9 C1 C2 C3 -0.8(7) . .
C1 C2 C3 C6 -120.6(7) . .
C26 C2 C3 C6 57.6(9) . .
C1 C2 C3 C8 0.2(7) . .
C26 C2 C3 C8 178.4(7) . .
C1 C2 C3 C4 110.4(7) . .
C26 C2 C3 C4 -71.3(9) . .
C6 C3 C4 C5 -179.1(8) . .
C8 C3 C4 C5 56.4(9) . .
C2 C3 C4 C5 -50.0(10) . .
C8 C3 C6 C7 -54.9(9) . .
C2 C3 C6 C7 58.6(9) . .
C4 C3 C6 C7 -175.5(7) . .
C6 C3 C8 C13 -57.3(10) . .
C2 C3 C8 C13 -179.5(6) . .
C4 C3 C8 C13 68.2(9) . .
C6 C3 C8 C9 122.8(7) . .
C2 C3 C8 C9 0.5(8) . .
C4 C3 C8 C9 -111.7(7) . .
C13 C8 C9 C10 -0.5(11) . .
C3 C8 C9 C10 179.5(7) . .
C13 C8 C9 C1 179.0(6) . .
C3 C8 C9 C1 -1.1(8) . .
C2 C1 C9 C8 1.2(8) . .
C52 C1 C9 C8 175.8(7) . .
C2 C1 C9 C10 -179.5(8) . .
C52 C1 C9 C10 -4.9(14) . .
C8 C9 C10 C11 1.6(11) . .
C1 C9 C10 C11 -177.7(8) . .
C9 C10 C11 C12 1.8(12) . .
C10 C11 C12 N1 176.7(7) . .
C10 C11 C12 C13 -6.0(11) . .
C9 C8 C13 C12 -3.9(10) . .
C3 C8 C13 C12 176.2(6) . .
C11 C12 C13 C8 6.9(10) . .
N1 C12 C13 C8 -175.8(7) . .
C19 C14 C15 C16 -0.7(11) . .
N1 C14 C15 C16 -179.7(6) . .
C14 C15 C16 C17 -0.2(13) . .
C15 C16 C17 C18 0.3(16) . .
C16 C17 C18 C19 0.4(17) . .
C15 C14 C19 C18 1.3(12) . .
N1 C14 C19 C18 -179.6(7) . .
C17 C18 C19 C14 -1.2(15) . .
C25 C20 C21 C22 1.4(13) . .
N1 C20 C21 C22 -179.8(8) . .
C20 C21 C22 C23 2.5(15) . .
C21 C22 C23 C24 -5.5(16) . .
C22 C23 C24 C25 4.4(15) . .
C21 C20 C25 C24 -2.5(13) . .
N1 C20 C25 C24 178.7(8) . .
C23 C24 C25 C20 -0.5(14) . .
C1 C2 C26 C27 -1.1(11) . .
C3 C2 C26 C27 -179.2(6) . .
C1 C2 C26 C34 -176.7(7) . .
C3 C2 C26 C34 5.3(13) . .
C2 C26 C27 C51 -3.4(11) . .
C34 C26 C27 C51 173.3(6) . .
C2 C26 C27 C28 173.3(6) . .
C34 C26 C27 C28 -10.0(8) . .
C51 C27 C28 C33 -176.5(7) . .
C26 C27 C28 C33 7.3(8) . .
C51 C27 C28 C31 58.3(11) . .
C26 C27 C28 C31 -118.0(8) . .
C51 C27 C28 C29 -67.7(10) . .
C26 C27 C28 C29 116.1(8) . .
C33 C28 C29 C30 57.5(11) . .
C31 C28 C29 C30 -179.9(10) . .
C27 C28 C29 C30 -51.4(12) . .
C33 C28 C31 C32 -66.3(11) . .
C27 C28 C31 C32 51.6(11) . .
C29 C28 C31 C32 179.7(9) . .
C31 C28 C33 C38 -65.0(12) . .
C27 C28 C33 C38 170.6(9) . .
C29 C28 C33 C38 53.1(11) . .
C31 C28 C33 C34 122.7(8) . .
C27 C28 C33 C34 -1.7(9) . .
C29 C28 C33 C34 -119.2(8) . .
C38 C33 C34 C35 0.2(14) . .
C28 C33 C34 C35 172.7(7) . .
C38 C33 C34 C26 -176.9(8) . .
C28 C33 C34 C26 -4.4(10) . .
C27 C26 C34 C35 -167.5(9) . .
C2 C26 C34 C35 8.4(15) . .
C27 C26 C34 C33 9.0(9) . .
C2 C26 C34 C33 -175.1(8) . .
C33 C34 C35 C36 -0.1(13) . .
C26 C34 C35 C36 176.1(8) . .
C34 C35 C36 C37 1.7(13) . .
C35 C36 C37 C38 -3.3(13) . .
C35 C36 C37 N2 -179.2(8) . .
N2 C37 C38 C33 179.0(9) . .
C36 C37 C38 C33 3.3(14) . .
C34 C33 C38 C37 -1.8(14) . .
C28 C33 C38 C37 -173.3(8) . .
N2 C39 C40 C41 -175.7(10) . .
C44 C39 C40 C41 5.9(15) . .
C39 C40 C41 C42 -6.2(17) . .
C40 C41 C42 C43 0.3(18) . .
C41 C42 C43 C44 6(2) . .
C42 C43 C44 C39 -6(2) . .
N2 C39 C44 C43 -177.7(12) . .
C40 C39 C44 C43 0.7(17) . .
C50 C45 C46 C47 3.4(16) . .
N2 C45 C46 C47 177.8(9) . .
C45 C46 C47 C48 -1(2) . .
C46 C47 C48 C49 -3(3) . .
C47 C48 C49 C50 5(2) . .
N2 C45 C50 C49 -176.0(10) . .
C46 C45 C50 C49 -1.6(18) . .
C48 C49 C50 C45 -2.7(19) . .
C26 C27 C51 C52 3.8(11) . .
C28 C27 C51 C52 -172.1(6) . .
C26 C27 C51 C59 -168.2(6) . .
C28 C27 C51 C59 15.9(12) . .
C2 C1 C52 C51 -5.0(10) . .
C9 C1 C52 C51 -179.1(6) . .
C2 C1 C52 C53 175.0(6) . .
C9 C1 C52 C53 0.9(12) . .
C27 C51 C52 C1 0.4(11) . .
C59 C51 C52 C1 173.9(6) . .
C27 C51 C52 C53 -179.5(6) . .
C59 C51 C52 C53 -6.1(8) . .
C1 C52 C53 C54 67.6(10) . .
C51 C52 C53 C54 -112.4(8) . .
C1 C52 C53 C56 -61.4(10) . .
C51 C52 C53 C56 118.6(7) . .
C1 C52 C53 C58 -172.7(7) . .
C51 C52 C53 C58 7.3(7) . .
C52 C53 C54 C55 53.0(10) . .
C56 C53 C54 C55 -178.8(7) . .
C58 C53 C54 C55 -58.8(10) . .
C54 C53 C56 C57 179.4(7) . .
C52 C53 C56 C57 -52.0(9) . .
C58 C53 C56 C57 55.4(9) . .
C54 C53 C58 C63 -66.8(11) . .
C52 C53 C58 C63 173.7(9) . .
C56 C53 C58 C63 57.7(11) . .
C54 C53 C58 C59 113.4(8) . .
C52 C53 C58 C59 -6.2(8) . .
C56 C53 C58 C59 -122.2(7) . .
C63 C58 C59 C60 1.2(13) . .
C53 C58 C59 C60 -179.0(7) . .
C63 C58 C59 C51 -176.8(8) . .
C53 C58 C59 C51 3.0(9) . .
C27 C51 C59 C58 174.7(7) . .
C52 C51 C59 C58 1.8(8) . .
C27 C51 C59 C60 -2.7(15) . .
C52 C51 C59 C60 -175.5(9) . .
C58 C59 C60 C61 0.9(13) . .
C51 C59 C60 C61 178.1(8) . .
C59 C60 C61 C62 -2.1(13) . .
C60 C61 C62 C63 1.3(13) . .
C60 C61 C62 N3 -177.7(8) . .
C61 C62 C63 C58 0.8(14) . .
N3 C62 C63 C58 179.7(9) . .
C59 C58 C63 C62 -2.1(14) . .
C53 C58 C63 C62 178.1(8) . .
C69 C64 C65 C66 3.5(15) . .
N3 C64 C65 C66 -175.1(9) . .
C64 C65 C66 C67 -5.7(16) . .
C65 C66 C67 C68 2.0(19) . .
C66 C67 C68 C69 4(2) . .
C67 C68 C69 C64 -6(2) . .
C65 C64 C69 C68 2.7(17) . .
N3 C64 C69 C68 -178.7(11) . .
C75 C70 C71 C72 -2.9(16) . .
N3 C70 C71 C72 174.1(9) . .
C70 C71 C72 C73 4.1(15) . .
C71 C72 C73 C74 -4.1(16) . .
C72 C73 C74 C75 3.0(19) . .
C73 C74 C75 C70 -1.7(19) . .
N3 C70 C75 C74 -175.7(9) . .
C71 C70 C75 C74 1.4(16) . .
C77 C76 C77 C76 2.0(13) 2_665 3_565
C84 C76 C77 C76 174.4(5) . 3_565
C77 C76 C77 C78 178.9(5) 2_665 .
C84 C76 C77 C78 -8.7(8) . .
C76 C77 C78 C81 -117.8(8) . .
C76 C77 C78 C81 58.7(11) 3_565 .
C76 C77 C78 C83 7.4(8) . .
C76 C77 C78 C83 -176.1(7) 3_565 .
C76 C77 C78 C79 115.9(8) . .
C76 C77 C78 C79 -67.5(10) 3_565 .
C81 C78 C79 C80 -179.0(10) . .
C77 C78 C79 C80 -49.8(12) . .
C83 C78 C79 C80 58.9(11) . .
C77 C78 C81 C82 55.4(13) . .
C83 C78 C81 C82 -62.9(13) . .
C79 C78 C81 C82 -176.9(10) . .
C81 C78 C83 C84 122.1(9) . .
C77 C78 C83 C84 -3.2(9) . .
C79 C78 C83 C84 -119.5(8) . .
C81 C78 C83 C88 -63.0(12) . .
C77 C78 C83 C88 171.8(9) . .
C79 C78 C83 C88 55.5(11) . .
C88 C83 C84 C85 1.4(13) . .
C78 C83 C84 C85 176.6(7) . .
C88 C83 C84 C76 -177.0(8) . .
C78 C83 C84 C76 -1.8(9) . .
C77 C76 C84 C83 6.6(9) . .
C77 C76 C84 C83 177.5(8) 2_665 .
C77 C76 C84 C85 -171.4(9) . .
C77 C76 C84 C85 -0.4(15) 2_665 .
C83 C84 C85 C86 -1.1(13) . .
C76 C84 C85 C86 176.7(8) . .
C84 C85 C86 C87 0.1(14) . .
C85 C86 C87 C88 0.6(13) . .
C85 C86 C87 N4 -176.8(8) . .
N4 C87 C88 C83 177.0(8) . .
C86 C87 C88 C83 -0.2(13) . .
C84 C83 C88 C87 -0.8(14) . .
C78 C83 C88 C87 -175.1(8) . .
C94 C89 C90 C91 3.3(15) . .
N4 C89 C90 C91 -178.1(10) . .
C89 C90 C91 C92 -3.5(17) . .
C90 C91 C92 C93 0.7(17) . .
C91 C92 C93 C94 2(2) . .
C92 C93 C94 C89 -3(2) . .
C90 C89 C94 C93 -0.1(16) . .
N4 C89 C94 C93 -178.8(11) . .
C100 C95 C96 C97 -1.3(14) . .
N4 C95 C96 C97 175.4(8) . .
C95 C96 C97 C98 2.6(14) . .
C96 C97 C98 C99 -1.3(15) . .
C97 C98 C99 C100 -1.3(15) . .
N4 C95 C100 C99 -177.3(10) . .
C96 C95 C100 C99 -1.5(16) . .
C98 C99 C100 C95 2.8(16) . .
C11 C12 N1 C20 141.8(8) . .
C13 C12 N1 C20 -35.3(10) . .
C11 C12 N1 C14 -48.6(10) . .
C13 C12 N1 C14 134.2(7) . .
C21 C20 N1 C12 127.6(8) . .
C25 C20 N1 C12 -53.7(11) . .
C21 C20 N1 C14 -41.6(11) . .
C25 C20 N1 C14 137.1(8) . .
C15 C14 N1 C12 -33.4(9) . .
C19 C14 N1 C12 147.4(7) . .
C15 C14 N1 C20 135.9(8) . .
C19 C14 N1 C20 -43.2(10) . .
C44 C39 N2 C45 47.3(14) . .
C40 C39 N2 C45 -131.0(11) . .
C44 C39 N2 C37 -145.8(9) . .
C40 C39 N2 C37 35.9(14) . .
C50 C45 N2 C39 -137.6(11) . .
C46 C45 N2 C39 47.8(13) . .
C50 C45 N2 C37 55.5(15) . .
C46 C45 N2 C37 -119.0(11) . .
C38 C37 N2 C39 -133.2(10) . .
C36 C37 N2 C39 42.6(12) . .
C38 C37 N2 C45 33.0(15) . .
C36 C37 N2 C45 -151.2(11) . .
C75 C70 N3 C64 -142.7(10) . .
C71 C70 N3 C64 40.2(13) . .
C75 C70 N3 C62 51.5(14) . .
C71 C70 N3 C62 -125.6(10) . .
C69 C64 N3 C70 48.6(13) . .
C65 C64 N3 C70 -132.8(10) . .
C69 C64 N3 C62 -146.1(9) . .
C65 C64 N3 C62 32.4(13) . .
C63 C62 N3 C70 30.7(14) . .
C61 C62 N3 C70 -150.3(9) . .
C63 C62 N3 C64 -134.0(9) . .
C61 C62 N3 C64 45.0(12) . .
C88 C87 N4 C95 28.7(13) . .
C86 C87 N4 C95 -154.0(9) . .
C88 C87 N4 C89 -128.8(9) . .
C86 C87 N4 C89 48.5(11) . .
C100 C95 N4 C87 -120.7(11) . .
C96 C95 N4 C87 63.3(11) . .
C100 C95 N4 C89 37.7(15) . .
C96 C95 N4 C89 -138.4(8) . .
C94 C89 N4 C87 -151.2(9) . .
C90 C89 N4 C87 30.2(13) . .
C94 C89 N4 C95 50.5(13) . .
C90 C89 N4 C95 -128.0(10) . .
