#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:30:52 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135249.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_4135249
loop_
_publ_author_name
'Qu, Hang'
'Huang, Zheyu'
'Dong, Xue'
'Wang, Xinchang'
'Tang, Xiao'
'Li, Zhihao'
'Gao, Wenbin'
'Liu, Haoliang'
'Huang, Ruishan'
'Zhao, Zujin'
'Zhang, Hui'
'Yang, Liulin'
'Tian, Zhongqun'
'Cao, Xiaoyu'
_publ_section_title
;
 Truncated Face-Rotating Polyhedra Constructed from Pentagonal
 Pentaphenylpyrrole through Graph Theory.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16223
_journal_page_last               16228
_journal_paper_doi               10.1021/jacs.0c08243
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration
;
The absolute configuration in crystal was assigned by reference to an unchanging chiral centre
 in the assembly procedure, i.e., the chiral carbon atoms of the reagent
 (R, R)-CHDA or (S, S)-CHDA, instead of anomalous dispersion effects in diffraction
 measurements on the crystal and the derived Flack x parameter. 
;
_chemical_formula_moiety         'C216 H200 N24'
_chemical_formula_sum            'C216 H200 N24'
_chemical_formula_weight         3131.99
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           22
_space_group_name_Hall           'F 2 2'
_space_group_name_H-M_alt        'F 2 2 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-04
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.3016(10)
_cell_length_b                   34.0393(11)
_cell_length_c                   50.8944(14)
_cell_measurement_reflns_used    23740
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      67.6550
_cell_measurement_theta_min      3.0940
_cell_volume                     55960(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -24.00  39.00   0.50    5.00    --   47.79 -49.00 169.00  126
  2  ω     22.00  63.00   0.50    5.00    --   47.79 -57.00  90.00   82
  3  ω     80.00 114.00   0.50   12.00    --  107.75 -49.00 169.00   68
  4  ω     68.00 117.00   0.50   12.00    --  107.75-125.00 120.00   98
  5  ω     78.00 117.00   0.50   12.00    --  107.75-125.00 150.00   78
  6  ω     49.00  75.00   0.50   12.00    --  107.75 -49.00 169.00   52
  7  ω     36.00 100.00   0.50   12.00    --  107.75 -94.00 150.00  128
  8  ω     44.00  70.00   0.50   12.00    --  107.75-125.00 150.00   52
  9  ω     36.00  95.00   0.50   12.00    --  107.75-125.00  90.00  118
 10  ω    104.00 133.00   0.50   12.00    --  107.75-148.00  15.57   58
 11  ω     82.00 109.00   0.50   12.00    --  107.75-109.00 -77.56   54
 12  ω     73.00  99.00   0.50   12.00    --  107.75 -61.00 -60.00   52
 13  ω     69.00 116.00   0.50   12.00    --  107.75 -30.00 -30.00   94
 14  ω    101.00 178.00   0.50   12.00    --  107.75  30.00 -60.00  154
 15  ω    142.00 176.00   0.50   12.00    --  107.75 125.00-180.00   68
 16  ω    127.00 178.00   0.50   12.00    --  107.75  45.00-180.00  102
 17  ω     99.00 177.00   0.50   12.00    --  107.75  49.00 -42.00  156
 18  ω    106.00 174.00   0.50   12.00    --  107.75  45.00-120.00  136
 19  ω     96.00 123.00   0.50   12.00    --  107.75  45.00-180.00   54
 20  ω     94.00 150.00   0.50   12.00    --  107.75 125.00-120.00  112
 21  ω     98.00 124.00   0.50   12.00    --  107.75 125.00-180.00   52
 22  ω     43.00 120.00   0.50    5.00    --   47.79  49.00 -42.00  154
 23  ω     94.00 160.00   0.50   12.00    --  107.75  61.00  60.00  132
 24  ω    137.00 176.00   0.50   12.00    --  107.75 125.00 150.00   78
 25  ω     99.00 144.00   0.50   12.00    --  107.75  77.00 150.00   90
 26  ω     94.00 122.00   0.50   12.00    --  107.75 125.00 150.00   56
 27  ω     92.00 178.00   0.50   12.00    --  107.75  61.00   0.00  172
 28  ω     76.00 101.00   0.50   12.00    --  107.75 -94.00-180.00   50
 29  ω     84.00 109.00   0.50   12.00    --  107.75 -94.00-150.00   50
 30  ω     78.00 116.00   0.50   12.00    --  107.75-125.00-180.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0279553000
_diffrn_orient_matrix_UB_12      -0.0346277000
_diffrn_orient_matrix_UB_13      -0.0080873000
_diffrn_orient_matrix_UB_21      -0.0356842000
_diffrn_orient_matrix_UB_22      -0.0175036000
_diffrn_orient_matrix_UB_23      -0.0163276000
_diffrn_orient_matrix_UB_31      0.0147455000
_diffrn_orient_matrix_UB_32      0.0233697000
_diffrn_orient_matrix_UB_33      -0.0241784000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            127633
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         2.076
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             13312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   'Not measured'
_exptl_transmission_factor_min   'Not measured'
_refine_diff_density_max         0.082
_refine_diff_density_min         -0.082
_refine_diff_density_rms         0.016
_refine_ls_abs_structure_details
;
 Flack x determined using 6226 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.46(12)
_refine_ls_extinction_coef       0.000006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         23393
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0426
_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)+(0.0812P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                15831
_reflns_number_total             23393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c08243_si_002.cif
_cod_data_source_block           4M-1
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4135248--4135250.cif.
;
_cod_database_code               4135249
_shelx_shelxl_version_number     2018/3
_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   0.935
_shelx_estimated_absorpt_t_min   0.935
_reflns_odcompleteness_completeness 98.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C94, C95, C96, C97, C98, C99, H99
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4.a Ternary CH refined with riding coordinates:
 C94(H94), C99(H99), C100(H100), C103(H103), C35(H35), C40(H40), C44(H44),
 C48(H48), C53(H53)
4.b Secondary CH2 refined with riding coordinates:
 C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C101(H10A,
 H10B), C102(H10C,H10D), C105(H10E,H10F), C106(H10G,H10H), C107(H10I,H10J),
 C108(H10K,H10L), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C45(H45A,H45B), C46(H46A,H46B), C49(H49A,H49B), C50(H50A,H50B),
 C51(H51A,H51B), C52(H52A,H52B)
4.c Aromatic/amide H refined with riding coordinates:
 C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68),
 C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C77(H77), C78(H78), C79(H79),
  C81(H81), C82(H82), C84(H84), C85(H85), C86(H86), C88(H88), C89(H89),
 C91(H91), C92(H92), C93(H93), C6(H6), C1AA(H1AA), C9(H9), C10(H10), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34),
 C41(H41), C42(H42), C43(H43), C47(H47), C54(H54)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.184
_oxdiff_exptl_absorpt_empirical_full_min 0.506
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C -0.61875(9) -0.29671(9) -0.33624(5) 0.1135(8) Uani 1 1 d . . . . .
N2 N -0.63653(8) -0.14818(8) -0.41636(6) 0.1234(7) Uani 1 1 d . . . . .
N3 N -0.78462(7) -0.39374(8) -0.41792(4) 0.1107(6) Uani 1 1 d . . . . .
N4 N -0.7196(2) -0.51011(13) -0.27313(14) 0.212(2) Uani 1 1 d . . . . .
N5 N -0.44538(11) -0.17161(11) -0.32070(7) 0.1555(11) Uani 1 1 d . . . . .
N6 N -0.4665(2) -0.11023(12) -0.28442(10) 0.203(2) Uani 1 1 d . . . . .
C55 C -0.59015(9) -0.30169(8) -0.31644(5) 0.1047(7) Uani 1 1 d . . . . .
C56 C -0.59885(9) -0.33662(9) -0.30389(5) 0.1106(7) Uani 1 1 d . . . . .
N57 N -0.63439(9) -0.35237(8) -0.31529(5) 0.1284(8) Uani 1 1 d . . . . .
C58 C -0.64648(9) -0.32785(9) -0.33555(6) 0.1124(7) Uani 1 1 d . . . . .
C59 C -0.57583(12) -0.35198(9) -0.28053(6) 0.1173(8) Uani 1 1 d . . . . .
C60 C -0.59497(15) -0.35960(12) -0.25729(7) 0.1513(12) Uani 1 1 d . . . . .
H60 H -0.623664 -0.357679 -0.256455 0.182 Uiso 1 1 calc R . . . .
C61 C -0.5735(2) -0.37009(15) -0.23485(9) 0.1734(17) Uani 1 1 d . . . . .
H61 H -0.587211 -0.372945 -0.218892 0.208 Uiso 1 1 calc R . . . .
C62 C -0.53093(17) -0.37630(10) -0.23658(8) 0.1455(12) Uani 1 1 d . . . . .
C63 C -0.51217(15) -0.37033(12) -0.26036(9) 0.1533(14) Uani 1 1 d . . . . .
H63 H -0.483867 -0.374807 -0.261833 0.184 Uiso 1 1 calc R . . . .
C64 C -0.53401(14) -0.35775(11) -0.28246(7) 0.1357(10) Uani 1 1 d . . . . .
H64 H -0.520350 -0.353362 -0.298280 0.163 Uiso 1 1 calc R . . . .
C65 C -0.5041(2) -0.38593(13) -0.21367(9) 0.1709(18) Uani 1 1 d . . . . .
H65 H -0.516387 -0.389165 -0.197282 0.205 Uiso 1 1 calc R . . . .
C66 C -0.65687(14) -0.38727(13) -0.30655(7) 0.1424(12) Uani 1 1 d . . . . .
C67 C -0.63684(19) -0.42265(14) -0.30332(9) 0.1695(16) Uani 1 1 d . . . . .
H67 H -0.608763 -0.426038 -0.306678 0.203 Uiso 1 1 calc R . . . .
C68 C -0.6661(2) -0.45738(12) -0.29327(9) 0.176(2) Uani 1 1 d . . . . .
H68 H -0.656297 -0.482589 -0.290017 0.211 Uiso 1 1 calc R . . . .
C69 C -0.70672(18) -0.4473(2) -0.28980(13) 0.182(2) Uani 1 1 d . . . . .
C70 C -0.7240(3) -0.4150(2) -0.29189(12) 0.212(3) Uani 1 1 d . . . . .
H70 H -0.751666 -0.410866 -0.287707 0.255 Uiso 1 1 calc R . . . .
C71 C -0.6979(2) -0.3854(2) -0.30111(12) 0.202(2) Uani 1 1 d . . . . .
H71 H -0.710358 -0.361116 -0.303893 0.242 Uiso 1 1 calc R . . . .
C72 C -0.7351(2) -0.4832(2) -0.28037(16) 0.206(2) Uani 1 1 d . . . . .
H72 H -0.763822 -0.481443 -0.280946 0.248 Uiso 1 1 calc R . . . .
C73 C -0.67929(9) -0.33651(9) -0.35497(6) 0.1145(8) Uani 1 1 d . . . . .
C74 C -0.70781(11) -0.30799(9) -0.36264(8) 0.1327(10) Uani 1 1 d . . . . .
H74 H -0.707171 -0.283252 -0.354889 0.159 Uiso 1 1 calc R . . . .
C75 C -0.73636(10) -0.31608(10) -0.38125(7) 0.1285(9) Uani 1 1 d . . . . .
H75 H -0.754809 -0.296552 -0.386369 0.154 Uiso 1 1 calc R . . . .
C76 C -0.73882(9) -0.35259(8) -0.39284(6) 0.1110(7) Uani 1 1 d . . . . .
C77 C -0.71145(9) -0.38114(10) -0.38516(7) 0.1222(9) Uani 1 1 d . . . . .
H77 H -0.713110 -0.406017 -0.392644 0.147 Uiso 1 1 calc R . . . .
C78 C -0.68195(11) -0.37368(10) -0.36681(6) 0.1234(9) Uani 1 1 d . . . . .
H78 H -0.663392 -0.393322 -0.362048 0.148 Uiso 1 1 calc R . . . .
C79 C -0.77073(9) -0.36014(10) -0.41371(6) 0.1145(8) Uani 1 1 d . . . . .
H79 H -0.780368 -0.339223 -0.423747 0.137 Uiso 1 1 calc R . . . .
C80 C -0.62238(9) -0.26086(9) -0.35146(6) 0.1142(8) Uani 1 1 d . . . . .
C81 C -0.62435(12) -0.25916(11) -0.37908(6) 0.1312(10) Uani 1 1 d . . . . .
H81 H -0.623865 -0.282433 -0.388653 0.157 Uiso 1 1 calc R . . . .
C82 C -0.62689(11) -0.22493(10) -0.39191(6) 0.1252(9) Uani 1 1 d . . . . .
H82 H -0.627293 -0.224961 -0.410183 0.150 Uiso 1 1 calc R . . . .
C83 C -0.62891(10) -0.18964(10) -0.37871(7) 0.1249(9) Uani 1 1 d . . . . .
C84 C -0.62864(14) -0.19115(10) -0.35218(7) 0.1402(11) Uani 1 1 d . . . . .
H84 H -0.630411 -0.167723 -0.342843 0.168 Uiso 1 1 calc R . . . .
C85 C -0.62586(13) -0.22569(11) -0.33840(7) 0.1414(12) Uani 1 1 d . . . . .
H85 H -0.626329 -0.225291 -0.320127 0.170 Uiso 1 1 calc R . . . .
C86 C -0.63312(11) -0.15140(9) -0.39174(7) 0.1229(9) Uani 1 1 d . . . . .
H86 H -0.633288 -0.128753 -0.381518 0.148 Uiso 1 1 calc R . . . .
C87 C -0.55520(9) -0.27548(8) -0.31255(5) 0.1072(7) Uani 1 1 d . . . . .
C88 C -0.53044(10) -0.26479(9) -0.33310(6) 0.1150(8) Uani 1 1 d . . . . .
H88 H -0.535249 -0.275963 -0.349492 0.138 Uiso 1 1 calc R . . . .
C89 C -0.49851(11) -0.23802(10) -0.33050(6) 0.1238(9) Uani 1 1 d . . . . .
H89 H -0.482746 -0.230869 -0.345023 0.149 Uiso 1 1 calc R . . . .
C90 C -0.49017(10) -0.22180(9) -0.30585(6) 0.1159(8) Uani 1 1 d . . . . .
C91 C -0.51381(10) -0.23382(9) -0.28478(5) 0.1189(9) Uani 1 1 d . . . . .
H91 H -0.507823 -0.224154 -0.268116 0.143 Uiso 1 1 calc R . . . .
C92 C -0.54636(10) -0.26003(9) -0.28790(5) 0.1177(8) Uani 1 1 d . . . . .
H92 H -0.562278 -0.267275 -0.273465 0.141 Uiso 1 1 calc R . . . .
C93 C -0.45924(11) -0.19194(11) -0.30190(7) 0.1325(10) Uani 1 1 d . . . . .
H93 H -0.449177 -0.187499 -0.285037 0.159 Uiso 1 1 calc R . . . .
C94 C -0.41745(19) -0.13874(16) -0.31481(10) 0.196(2) Uani 1 1 d . U . . .
H94 H -0.401868 -0.145883 -0.298989 0.235 Uiso 1 1 calc R . . . .
C95 C -0.3865(2) -0.1355(2) -0.33711(14) 0.257(4) Uani 1 1 d . U . . .
H95A H -0.401101 -0.134473 -0.353748 0.309 Uiso 1 1 calc R . . . .
H95B H -0.368765 -0.158509 -0.337229 0.309 Uiso 1 1 calc R . . . .
C96 C -0.3595(3) -0.0977(3) -0.33381(17) 0.311(6) Uani 1 1 d . U . . .
H96A H -0.338260 -0.102972 -0.320782 0.373 Uiso 1 1 calc R . . . .
H96B H -0.345530 -0.092531 -0.350344 0.373 Uiso 1 1 calc R . . . .
C97 C -0.3796(5) -0.0655(3) -0.3267(2) 0.395(8) Uani 1 1 d . U . . .
H97A H -0.391257 -0.053786 -0.342465 0.475 Uiso 1 1 calc R . . . .
H97B H -0.359509 -0.047026 -0.319799 0.475 Uiso 1 1 calc R . . . .
C98 C -0.4144(4) -0.0693(2) -0.3066(2) 0.364(7) Uani 1 1 d . U . . .
H98A H -0.401836 -0.069241 -0.289299 0.437 Uiso 1 1 calc R . . . .
H98B H -0.431350 -0.045858 -0.307851 0.437 Uiso 1 1 calc R . . . .
C99 C -0.4426(3) -0.10419(18) -0.30818(14) 0.257(4) Uani 1 1 d . U . . .
H99 H -0.462123 -0.099721 -0.322634 0.309 Uiso 1 1 calc R U . . .
C100 C -0.74733(17) -0.54581(10) -0.26300(14) 0.195(3) Uani 1 1 d . . . . .
H100 H -0.774648 -0.543551 -0.271243 0.234 Uiso 1 1 calc R . . . .
C101 C -0.7272(2) -0.58283(13) -0.27310(17) 0.228(3) Uani 1 1 d . . . . .
H10A H -0.726016 -0.581674 -0.292132 0.273 Uiso 1 1 calc R . . . .
H10B H -0.698965 -0.583972 -0.266632 0.273 Uiso 1 1 calc R . . . .
C102 C -0.7484(3) -0.61816(13) -0.2654(2) 0.290(8) Uani 1 1 d . . . . .
H10C H -0.733259 -0.641060 -0.271424 0.348 Uiso 1 1 calc R . . . .
H10D H -0.775895 -0.618797 -0.273157 0.348 Uiso 1 1 calc R . . . .
C103 C -0.81639(9) -0.39799(10) -0.43811(5) 0.1150(8) Uani 1 1 d . . . . .
H103 H -0.812095 -0.378038 -0.451728 0.138 Uiso 1 1 calc R . . . .
C104 C -0.85898(9) -0.39262(9) -0.42612(7) 0.1185(8) Uani 1 1 d . . . . .
H104 H -0.8527(11) -0.4088(10) -0.4076(7) 0.142 Uiso 1 1 d R . . . .
C105 C -0.89304(12) -0.39919(14) -0.44785(9) 0.1559(13) Uani 1 1 d . . . . .
H10E H -0.920296 -0.395890 -0.440150 0.187 Uiso 1 1 calc R . . . .
H10F H -0.889798 -0.379706 -0.461599 0.187 Uiso 1 1 calc R . . . .
C106 C -0.88960(13) -0.43878(13) -0.45924(9) 0.1539(13) Uani 1 1 d . . . . .
H10G H -0.910177 -0.442020 -0.472946 0.185 Uiso 1 1 calc R . . . .
H10H H -0.894848 -0.458305 -0.445756 0.185 Uiso 1 1 calc R . . . .
C107 C -0.84517(13) -0.44515(15) -0.47103(8) 0.1555(13) Uani 1 1 d . . . . .
H10I H -0.842791 -0.471673 -0.477826 0.187 Uiso 1 1 calc R . . . .
H10J H -0.840702 -0.426981 -0.485439 0.187 Uiso 1 1 calc R . . . .
C108 C -0.81352(10) -0.43864(10) -0.45045(6) 0.1235(9) Uani 1 1 d . . . . .
H10K H -0.786235 -0.441962 -0.458085 0.148 Uiso 1 1 calc R . . . .
H10L H -0.816829 -0.458322 -0.436825 0.148 Uiso 1 1 calc R . . . .
C7 C -0.35561(9) -0.57266(7) -0.44170(5) 0.1048(7) Uani 1 1 d . . . . .
N8 N -0.45439(8) -0.35280(9) -0.33138(8) 0.1404(9) Uani 1 1 d . . . . .
N9 N -0.39366(9) -0.41216(9) -0.31779(6) 0.1327(8) Uani 1 1 d . . . . .
N10 N -0.46380(9) -0.75997(8) -0.48291(6) 0.1261(7) Uani 1 1 d . . . . .
N11 N -0.21081(10) -0.62868(9) -0.52336(5) 0.1375(9) Uani 1 1 d . . . . .
N12 N -0.21492(10) -0.59369(8) -0.57498(5) 0.1235(7) Uani 1 1 d . . . . .
N0AA N -0.38776(7) -0.59785(7) -0.43508(4) 0.1107(6) Uani 1 1 d . . . . .
C2 C -0.40721(8) -0.58286(8) -0.41278(5) 0.1018(6) Uani 1 1 d . . . . .
C3 C -0.38694(8) -0.54857(7) -0.40617(5) 0.1030(7) Uani 1 1 d . . . . .
C4 C -0.35511(8) -0.54230(7) -0.42394(5) 0.0940(6) Uani 1 1 d . . . . .
C5 C -0.32440(8) -0.58010(7) -0.46241(5) 0.1002(6) Uani 1 1 d . . . . .
C6 C -0.31359(10) -0.55021(8) -0.47979(5) 0.1102(7) Uani 1 1 d . . . . .
H6 H -0.327338 -0.526221 -0.479248 0.132 Uiso 1 1 calc R . . . .
C1AA C -0.28195(9) -0.55647(8) -0.49804(5) 0.1098(7) Uani 1 1 d . . . . .
H1AA H -0.274859 -0.536617 -0.509762 0.132 Uiso 1 1 calc R . . . .
C8 C -0.26119(9) -0.59177(8) -0.49883(5) 0.1083(7) Uani 1 1 d . . . . .
C9 C -0.27324(10) -0.62259(9) -0.48205(5) 0.1150(8) Uani 1 1 d . . . . .
H9 H -0.260858 -0.647150 -0.483569 0.138 Uiso 1 1 calc R . . . .
C10 C -0.30312(9) -0.61635(8) -0.46356(5) 0.1084(7) Uani 1 1 d . . . . .
H10 H -0.309530 -0.636113 -0.451612 0.130 Uiso 1 1 calc R . . . .
C11 C -0.40133(9) -0.63327(7) -0.44973(5) 0.1068(7) Uani 1 1 d . . . . .
C12 C -0.40409(14) -0.63258(11) -0.47652(8) 0.1498(13) Uani 1 1 d . . . . .
H12 H -0.396975 -0.609716 -0.485453 0.180 Uiso 1 1 calc R . . . .
C13 C -0.41701(14) -0.66458(10) -0.49058(7) 0.1457(13) Uani 1 1 d . . . . .
H13 H -0.417510 -0.663793 -0.508846 0.175 Uiso 1 1 calc R . . . .
C14 C -0.42958(10) -0.69875(9) -0.47710(7) 0.1211(8) Uani 1 1 d . . . . .
C15 C -0.42634(11) -0.69915(8) -0.45090(7) 0.1225(8) Uani 1 1 d . . . . .
H15 H -0.433593 -0.721828 -0.441808 0.147 Uiso 1 1 calc R . . . .
C16 C -0.41269(11) -0.66729(8) -0.43711(6) 0.1210(8) Uani 1 1 d . . . . .
H16 H -0.411064 -0.668626 -0.418886 0.145 Uiso 1 1 calc R . . . .
C17 C -0.39657(9) -0.52191(8) -0.38429(5) 0.1046(7) Uani 1 1 d . . . . .
C18 C -0.36526(9) -0.50889(9) -0.36737(6) 0.1147(8) Uani 1 1 d . . . . .
H18 H -0.338722 -0.519103 -0.369246 0.138 Uiso 1 1 calc R . . . .
C19 C -0.37253(10) -0.48139(9) -0.34799(6) 0.1192(8) Uani 1 1 d . . . . .
H19 H -0.351102 -0.472701 -0.337261 0.143 Uiso 1 1 calc R . . . .
C20 C -0.41273(9) -0.46680(8) -0.34478(6) 0.1117(7) Uani 1 1 d . . . . .
C21 C -0.44409(10) -0.48084(9) -0.36037(7) 0.1262(9) Uani 1 1 d . . . . .
H21 H -0.471022 -0.472157 -0.357536 0.151 Uiso 1 1 calc R . . . .
C22 C -0.43628(9) -0.50822(9) -0.38067(7) 0.1246(9) Uani 1 1 d . . . . .
H22 H -0.457680 -0.516881 -0.391433 0.150 Uiso 1 1 calc R . . . .
C23 C -0.48912(9) -0.37210(9) -0.37117(7) 0.1193(8) Uani 1 1 d . . . . .
C24 C -0.52675(10) -0.37500(10) -0.35910(7) 0.1270(9) Uani 1 1 d . . . . .
H24 H -0.529806 -0.367355 -0.341663 0.152 Uiso 1 1 calc R . . . .
C25 C -0.56065(10) -0.38952(10) -0.37313(7) 0.1272(9) Uani 1 1 d . . . . .
H25 H -0.586204 -0.391381 -0.364806 0.153 Uiso 1 1 calc R . . . .
C26 C -0.55726(9) -0.40100(8) -0.39860(6) 0.1099(7) Uani 1 1 d . . . . .
C27 C -0.51885(11) -0.39746(13) -0.41079(7) 0.1425(12) Uani 1 1 d . . . . .
H27 H -0.516376 -0.404272 -0.428420 0.171 Uiso 1 1 calc R . . . .
C28 C -0.48419(10) -0.38408(12) -0.39747(8) 0.1402(11) Uani 1 1 d . . . . .
H28 H -0.458469 -0.383048 -0.405643 0.168 Uiso 1 1 calc R . . . .
C29 C -0.32062(11) -0.56146(8) -0.57492(7) 0.1247(9) Uani 1 1 d . . . . .
H29 H -0.332602 -0.586273 -0.574106 0.150 Uiso 1 1 calc R . . . .
C30 C -0.27869(9) -0.55893(8) -0.57638(5) 0.1053(7) Uani 1 1 d . . . . .
C31 C -0.26163(9) -0.52210(8) -0.57630(5) 0.1074(7) Uani 1 1 d . . . . .
H31 H -0.232948 -0.519774 -0.576009 0.129 Uiso 1 1 calc R . . . .
C32 C -0.28481(8) -0.48886(8) -0.57664(5) 0.1027(6) Uani 1 1 d . . . . .
H32 H -0.272288 -0.464303 -0.577590 0.123 Uiso 1 1 calc R . . . .
C33 C -0.32806(8) -0.49231(7) -0.57553(5) 0.1013(6) Uani 1 1 d . . . . .
C34 C -0.34587(10) -0.52960(9) -0.57458(7) 0.1229(8) Uani 1 1 d . . . . .
H34 H -0.374464 -0.532574 -0.573739 0.147 Uiso 1 1 calc R . . . .
C35 C -0.19220(11) -0.63102(11) -0.56978(6) 0.1305(10) Uani 1 1 d . . . . .
H35 H -0.211526 -0.653127 -0.571057 0.157 Uiso 1 1 calc R . . . .
C36 C -0.15781(14) -0.63651(14) -0.58956(8) 0.1597(14) Uani 1 1 d . . . . .
H36A H -0.140701 -0.613100 -0.590075 0.192 Uiso 1 1 calc R . . . .
H36B H -0.169574 -0.640400 -0.606904 0.192 Uiso 1 1 calc R . . . .
C37 C -0.13133(19) -0.67182(19) -0.58224(11) 0.204(3) Uani 1 1 d . . . . .
H37A H -0.148093 -0.695423 -0.583136 0.244 Uiso 1 1 calc R . . . .
H37B H -0.108989 -0.674450 -0.594849 0.244 Uiso 1 1 calc R . . . .
C38 C -0.1152(2) -0.6684(2) -0.55775(15) 0.216(3) Uani 1 1 d . . . . .
H38A H -0.097225 -0.645559 -0.557177 0.260 Uiso 1 1 calc R . . . .
H38B H -0.098356 -0.691356 -0.554021 0.260 Uiso 1 1 calc R . . . .
C39 C -0.14827(15) -0.66440(16) -0.53657(9) 0.1789(19) Uani 1 1 d . . . . .
H39A H -0.135205 -0.661298 -0.519532 0.215 Uiso 1 1 calc R . . . .
H39B H -0.165083 -0.688004 -0.536094 0.215 Uiso 1 1 calc R . . . .
C40 C -0.17593(12) -0.62854(14) -0.54233(7) 0.1469(13) Uani 1 1 d . . . . .
H40 H -0.159785 -0.604368 -0.540240 0.176 Uiso 1 1 calc R . . . .
C41 C -0.22559(11) -0.59534(11) -0.51759(6) 0.1261(9) Uani 1 1 d . . . . .
H41 H -0.214251 -0.572844 -0.525049 0.151 Uiso 1 1 calc R . . . .
C42 C -0.25325(11) -0.59515(8) -0.57502(5) 0.1122(7) Uani 1 1 d . . . . .
H42 H -0.266343 -0.619450 -0.574184 0.135 Uiso 1 1 calc R . . . .
C43 C -0.44482(11) -0.73221(9) -0.49258(7) 0.1286(9) Uani 1 1 d . . . . .
H43 H -0.439859 -0.732380 -0.510583 0.154 Uiso 1 1 calc R . . . .
C44 C -0.47634(11) -0.79365(8) -0.49938(8) 0.1263(9) Uani 1 1 d . . . . .
H44 H -0.464659 -0.791075 -0.517069 0.152 Uiso 1 1 calc R . . . .
C45 C -0.46018(13) -0.83095(10) -0.48618(10) 0.1510(13) Uani 1 1 d . . . . .
H45A H -0.430153 -0.830637 -0.485963 0.181 Uiso 1 1 calc R . . . .
H45B H -0.469863 -0.832031 -0.468151 0.181 Uiso 1 1 calc R . . . .
C46 C -0.47528(15) -0.86664(10) -0.50099(12) 0.1727(17) Uani 1 1 d . . . . .
H46A H -0.464054 -0.890407 -0.493262 0.207 Uiso 1 1 calc R . . . .
H46B H -0.466641 -0.865332 -0.519223 0.207 Uiso 1 1 calc R . . . .
C47 C -0.42109(11) -0.43560(10) -0.32523(7) 0.1275(10) Uani 1 1 d . . . . .
H47 H -0.447594 -0.433341 -0.318253 0.153 Uiso 1 1 calc R . . . .
C48 C -0.40649(12) -0.38104(12) -0.30010(7) 0.1413(12) Uani 1 1 d . . . . .
H48 H -0.431306 -0.388550 -0.290226 0.170 Uiso 1 1 calc R . . . .
C49 C -0.37086(15) -0.3725(2) -0.28195(11) 0.195(2) Uani 1 1 d . . . . .
H49A H -0.346087 -0.367976 -0.292288 0.233 Uiso 1 1 calc R . . . .
H49B H -0.365960 -0.395151 -0.270835 0.233 Uiso 1 1 calc R . . . .
C50 C -0.37895(19) -0.3369(3) -0.26480(15) 0.240(4) Uani 1 1 d . . . . .
H50A H -0.355615 -0.332681 -0.253138 0.288 Uiso 1 1 calc R . . . .
H50B H -0.403350 -0.341406 -0.254109 0.288 Uiso 1 1 calc R . . . .
C51 C -0.38570(19) -0.2992(2) -0.28250(17) 0.253(4) Uani 1 1 d . . . . .
H51A H -0.391050 -0.276385 -0.271631 0.304 Uiso 1 1 calc R . . . .
H51B H -0.361339 -0.294172 -0.293117 0.304 Uiso 1 1 calc R . . . .
C52 C -0.42415(15) -0.30832(14) -0.30056(13) 0.193(2) Uani 1 1 d . . . . .
H52A H -0.448474 -0.312805 -0.289786 0.231 Uiso 1 1 calc R . . . .
H52B H -0.429622 -0.286093 -0.311969 0.231 Uiso 1 1 calc R . . . .
C53 C -0.41476(12) -0.34568(13) -0.31746(9) 0.1551(15) Uani 1 1 d . . . . .
H53 H -0.391983 -0.341078 -0.329808 0.186 Uiso 1 1 calc R . . . .
C54 C -0.45246(11) -0.36083(12) -0.35547(10) 0.1408(11) Uani 1 1 d . . . . .
H54 H -0.426849 -0.359624 -0.363783 0.169 Uiso 1 1 calc R . . . .
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
_geom_angle_publ_flag
C55 C1 C58 108.7(3) . . ?
C55 C1 C80 123.3(2) . . ?
C58 C1 C80 127.1(3) . . ?
C86 N2 C104 115.0(3) . 14_345 ?
C79 N3 C103 117.7(3) . . ?
C72 N4 C100 118.9(7) . . ?
C93 N5 C94 118.7(4) . . ?
C65 N6 C99 118.4(7) 7_544 . ?
C1 C55 C56 108.0(2) . . ?
C1 C55 C87 123.1(2) . . ?
C56 C55 C87 128.7(2) . . ?
C55 C56 N57 107.9(2) . . ?
C55 C56 C59 124.6(2) . . ?
N57 C56 C59 127.3(3) . . ?
C56 N57 C66 126.5(3) . . ?
C58 N57 C56 108.1(2) . . ?
C58 N57 C66 125.3(3) . . ?
C1 C58 C73 126.7(3) . . ?
N57 C58 C1 107.3(2) . . ?
N57 C58 C73 125.5(3) . . ?
C60 C59 C56 122.1(3) . . ?
C60 C59 C64 119.0(3) . . ?
C64 C59 C56 118.9(3) . . ?
C59 C60 C61 122.7(5) . . ?
C62 C61 C60 118.8(5) . . ?
C61 C62 C65 123.9(5) . . ?
C63 C62 C61 118.0(4) . . ?
C63 C62 C65 117.9(5) . . ?
C62 C63 C64 122.3(5) . . ?
C59 C64 C63 119.0(4) . . ?
N6 C65 C62 122.5(6) 7_544 . ?
C67 C66 N57 120.9(4) . . ?
C71 C66 N57 120.7(5) . . ?
C71 C66 C67 118.4(5) . . ?
C66 C67 C68 114.0(5) . . ?
C69 C68 C67 115.1(4) . . ?
C68 C69 C72 113.4(6) . . ?
C70 C69 C68 130.1(6) . . ?
C70 C69 C72 116.5(6) . . ?
C69 C70 C71 113.5(8) . . ?
C66 C71 C70 128.7(7) . . ?
N4 C72 C69 118.1(6) . . ?
C74 C73 C58 121.5(3) . . ?
C74 C73 C78 117.9(3) . . ?
C78 C73 C58 120.7(3) . . ?
C75 C74 C73 120.4(3) . . ?
C74 C75 C76 121.6(3) . . ?
C75 C76 C79 119.8(3) . . ?
C77 C76 C75 118.7(3) . . ?
C77 C76 C79 121.5(3) . . ?
C76 C77 C78 121.1(3) . . ?
C77 C78 C73 120.4(3) . . ?
N3 C79 C76 121.7(3) . . ?
C81 C80 C1 124.8(3) . . ?
C85 C80 C1 118.8(3) . . ?
C85 C80 C81 116.3(3) . . ?
C82 C81 C80 121.7(3) . . ?
C81 C82 C83 121.6(3) . . ?
C82 C83 C86 123.9(3) . . ?
C84 C83 C82 117.0(3) . . ?
C84 C83 C86 119.1(3) . . ?
C83 C84 C85 123.0(3) . . ?
C84 C85 C80 120.3(3) . . ?
N2 C86 C83 122.3(3) . . ?
C88 C87 C55 121.0(2) . . ?
C88 C87 C92 118.0(3) . . ?
C92 C87 C55 121.0(3) . . ?
C87 C88 C89 122.6(3) . . ?
C88 C89 C90 119.4(3) . . ?
C89 C90 C93 122.6(3) . . ?
C91 C90 C89 118.3(3) . . ?
C91 C90 C93 119.0(3) . . ?
C90 C91 C92 121.4(2) . . ?
C91 C92 C87 120.1(3) . . ?
N5 C93 C90 121.8(3) . . ?
N5 C94 C95 107.9(4) . . ?
N5 C94 C99 108.4(5) . . ?
C99 C94 C95 118.6(6) . . ?
C94 C95 C96 110.3(5) . . ?
C97 C96 C95 115.8(9) . . ?
C96 C97 C98 118.3(8) . . ?
C99 C98 C97 118.7(6) . . ?
N6 C99 C94 111.9(6) . . ?
N6 C99 C98 113.1(5) . . ?
C94 C99 C98 108.0(6) . . ?
C100 C100 N4 113.1(5) 12_354 . ?
C100 C100 C101 113.2(6) 12_354 . ?
C101 C100 N4 106.5(4) . . ?
C102 C101 C100 113.6(5) . . ?
C101 C102 C102 107.5(8) . 12_354 ?
N3 C103 C104 110.0(2) . . ?
N3 C103 C108 109.7(2) . . ?
C104 C103 C108 109.3(3) . . ?
N2 C104 C103 109.7(3) 14_345 . ?
N2 C104 C105 107.4(3) 14_345 . ?
C103 C104 C105 109.5(3) . . ?
C106 C105 C104 110.7(3) . . ?
C105 C106 C107 110.2(4) . . ?
C108 C107 C106 109.9(3) . . ?
C107 C108 C103 112.7(3) . . ?
N0AA C7 C5 125.2(2) . . ?
C4 C7 N0AA 108.3(2) . . ?
C4 C7 C5 126.1(2) . . ?
C54 N8 C53 117.3(3) . . ?
C47 N9 C48 116.8(3) . . ?
C43 N10 C44 120.4(3) . . ?
C41 N11 C40 115.8(3) . . ?
C42 N12 C35 117.3(3) . . ?
C7 N0AA C2 108.0(2) . . ?
C7 N0AA C11 126.9(2) . . ?
C2 N0AA C11 125.0(2) . . ?
N0AA C2 C26 128.1(2) . 2_445 ?
C3 C2 N0AA 107.1(2) . . ?
C3 C2 C26 124.7(2) . 2_445 ?
C2 C3 C4 108.8(2) . . ?
C2 C3 C17 127.3(2) . . ?
C4 C3 C17 123.8(2) . . ?
C7 C4 C3 107.8(2) . . ?
C7 C4 C33 126.8(2) . 3_544 ?
C3 C4 C33 125.3(2) . 3_544 ?
C6 C5 C7 119.9(2) . . ?
C6 C5 C10 119.3(2) . . ?
C10 C5 C7 120.7(2) . . ?
C1AA C6 C5 119.6(2) . . ?
C8 C1AA C6 120.6(2) . . ?
C1AA C8 C9 119.9(2) . . ?
C1AA C8 C41 117.6(3) . . ?
C9 C8 C41 122.5(3) . . ?
C10 C9 C8 119.9(2) . . ?
C9 C10 C5 120.5(2) . . ?
C12 C11 N0AA 120.4(2) . . ?
C12 C11 C16 117.6(3) . . ?
C16 C11 N0AA 121.9(2) . . ?
C11 C12 C13 121.9(3) . . ?
C12 C13 C14 119.3(3) . . ?
C13 C14 C43 118.3(3) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C43 123.6(3) . . ?
C14 C15 C16 122.0(3) . . ?
C15 C16 C11 121.0(3) . . ?
C18 C17 C3 120.6(2) . . ?
C22 C17 C3 120.5(3) . . ?
C22 C17 C18 118.9(2) . . ?
C19 C18 C17 122.1(3) . . ?
C18 C19 C20 118.8(3) . . ?
C19 C20 C47 120.2(3) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 C47 120.3(3) . . ?
C20 C21 C22 121.3(3) . . ?
C17 C22 C21 119.1(3) . . ?
C24 C23 C28 120.5(3) . . ?
C24 C23 C54 119.3(3) . . ?
C28 C23 C54 119.9(3) . . ?
C23 C24 C25 119.6(3) . . ?
C26 C25 C24 121.8(3) . . ?
C25 C26 C2 121.0(3) . 2_445 ?
C25 C26 C27 118.2(3) . . ?
C27 C26 C2 120.8(3) . 2_445 ?
C28 C27 C26 122.0(3) . . ?
C27 C28 C23 118.0(3) . . ?
C34 C29 C30 123.3(3) . . ?
C29 C30 C31 117.3(3) . . ?
C29 C30 C42 119.8(3) . . ?
C31 C30 C42 122.6(3) . . ?
C32 C31 C30 122.8(3) . . ?
C31 C32 C33 118.6(2) . . ?
C32 C33 C4 121.7(2) . 3_544 ?
C34 C33 C4 119.1(2) . 3_544 ?
C34 C33 C32 119.2(2) . . ?
C29 C34 C33 118.6(3) . . ?
N12 C35 C36 110.4(3) . . ?
N12 C35 C40 106.9(3) . . ?
C40 C35 C36 111.8(3) . . ?
C35 C36 C37 110.3(4) . . ?
C38 C37 C36 112.0(5) . . ?
C37 C38 C39 112.8(6) . . ?
C38 C39 C40 110.0(4) . . ?
N11 C40 C35 109.9(3) . . ?
N11 C40 C39 108.3(3) . . ?
C35 C40 C39 109.7(3) . . ?
N11 C41 C8 120.7(3) . . ?
N12 C42 C30 121.3(3) . . ?
N10 C43 C14 123.2(3) . . ?
N10 C44 C44 107.3(3) . 4_454 ?
N10 C44 C45 107.6(3) . . ?
C45 C44 C44 111.1(3) . 4_454 ?
C46 C45 C44 109.8(3) . . ?
C45 C46 C46 106.9(4) . 4_454 ?
N9 C47 C20 122.1(3) . . ?
N9 C48 C49 107.7(3) . . ?
N9 C48 C53 105.5(3) . . ?
C49 C48 C53 109.8(4) . . ?
C48 C49 C50 112.1(4) . . ?
C49 C50 C51 110.1(6) . . ?
C52 C51 C50 106.4(6) . . ?
C53 C52 C51 109.1(4) . . ?
N8 C53 C48 107.5(3) . . ?
N8 C53 C52 103.2(3) . . ?
C48 C53 C52 111.0(4) . . ?
N8 C54 C23 122.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C55 1.377(4) . ?
C1 C58 1.388(4) . ?
C1 C80 1.450(4) . ?
N2 C86 1.263(4) . ?
N2 C104 1.482(4) 14_345 ?
N3 C79 1.247(4) . ?
N3 C103 1.460(4) . ?
N4 C72 1.109(8) . ?
N4 C100 1.596(6) . ?
N5 C93 1.263(5) . ?
N5 C94 1.468(5) . ?
N6 C65 1.227(8) 7_544 ?
N6 C99 1.448(7) . ?
C55 C56 1.379(4) . ?
C55 C87 1.452(4) . ?
C56 N57 1.394(4) . ?
C56 C59 1.497(4) . ?
N57 C58 1.383(4) . ?
N57 C66 1.461(5) . ?
C58 C73 1.479(4) . ?
C59 C60 1.359(5) . ?
C59 C64 1.369(5) . ?
C60 C61 1.384(6) . ?
C61 C62 1.394(7) . ?
C62 C63 1.369(7) . ?
C62 C65 1.489(7) . ?
C63 C64 1.395(5) . ?
C66 C67 1.377(7) . ?
C66 C71 1.356(7) . ?
C67 C68 1.599(8) . ?
C68 C69 1.366(8) . ?
C69 C70 1.238(9) . ?
C69 C72 1.600(9) . ?
C70 C71 1.394(8) . ?
C73 C74 1.394(5) . ?
C73 C78 1.404(4) . ?
C74 C75 1.351(5) . ?
C75 C76 1.378(4) . ?
C76 C77 1.371(4) . ?
C76 C79 1.502(4) . ?
C77 C78 1.359(4) . ?
C80 C81 1.408(4) . ?
C80 C85 1.374(5) . ?
C81 C82 1.338(5) . ?
C82 C83 1.378(5) . ?
C83 C84 1.351(5) . ?
C83 C86 1.467(5) . ?
C84 C85 1.372(5) . ?
C87 C88 1.366(4) . ?
C87 C92 1.390(4) . ?
C88 C89 1.383(4) . ?
C89 C90 1.397(4) . ?
C90 C91 1.378(4) . ?
C90 C93 1.439(4) . ?
C91 C92 1.388(4) . ?
C94 C95 1.517(6) . ?
C94 C99 1.469(9) . ?
C95 C96 1.565(8) . ?
C96 C97 1.326(15) . ?
C97 C98 1.524(10) . ?
C98 C99 1.501(8) . ?
C100 C100 1.335(13) 12_354 ?
C100 C101 1.509(6) . ?
C101 C102 1.439(8) . ?
C102 C102 1.58(2) 12_354 ?
C103 C104 1.516(5) . ?
C103 C108 1.522(5) . ?
C104 C105 1.576(5) . ?
C105 C106 1.471(6) . ?
C106 C107 1.571(6) . ?
C107 C108 1.480(5) . ?
C7 N0AA 1.388(4) . ?
C7 C4 1.373(3) . ?
C7 C5 1.480(4) . ?
N8 C53 1.483(5) . ?
N8 C54 1.258(5) . ?
N9 C47 1.251(4) . ?
N9 C48 1.451(4) . ?
N10 C43 1.229(4) . ?
N10 C44 1.477(4) . ?
N11 C40 1.484(5) . ?
N11 C41 1.266(4) . ?
N12 C35 1.491(4) . ?
N12 C42 1.239(4) . ?
N0AA C2 1.394(4) . ?
N0AA C11 1.484(4) . ?
C2 C3 1.380(4) . ?
C2 C26 1.462(4) 2_445 ?
C3 C4 1.386(4) . ?
C3 C17 1.470(4) . ?
C4 C33 1.467(3) 3_544 ?
C5 C6 1.393(4) . ?
C5 C10 1.414(4) . ?
C6 C1AA 1.397(4) . ?
C1AA C8 1.376(4) . ?
C8 C9 1.407(4) . ?
C8 C41 1.500(4) . ?
C9 C10 1.365(4) . ?
C11 C12 1.367(5) . ?
C11 C16 1.374(4) . ?
C12 C13 1.368(5) . ?
C13 C14 1.410(5) . ?
C14 C15 1.337(5) . ?
C14 C43 1.470(4) . ?
C15 C16 1.365(4) . ?
C17 C18 1.400(4) . ?
C17 C22 1.377(4) . ?
C18 C19 1.380(4) . ?
C19 C20 1.400(4) . ?
C20 C21 1.373(5) . ?
C20 C47 1.480(5) . ?
C21 C22 1.414(5) . ?
C23 C24 1.366(5) . ?
C23 C28 1.408(5) . ?
C23 C54 1.479(5) . ?
C24 C25 1.398(4) . ?
C25 C26 1.359(4) . ?
C26 C27 1.392(5) . ?
C27 C28 1.386(5) . ?
C29 C30 1.359(4) . ?
C29 C34 1.357(4) . ?
C30 C31 1.369(4) . ?
C30 C42 1.483(4) . ?
C31 C32 1.357(4) . ?
C32 C33 1.403(4) . ?
C33 C34 1.394(4) . ?
C35 C36 1.511(5) . ?
C35 C40 1.495(5) . ?
C36 C37 1.521(6) . ?
C37 C38 1.357(9) . ?
C38 C39 1.525(7) . ?
C39 C40 1.541(5) . ?
C44 C44 1.530(7) 4_454 ?
C44 C45 1.528(5) . ?
C45 C46 1.511(6) . ?
C46 C46 1.600(10) 4_454 ?
C48 C49 1.504(5) . ?
C48 C53 1.517(7) . ?
C49 C50 1.516(7) . ?
C50 C51 1.582(12) . ?
C51 C52 1.576(7) . ?
C52 C53 1.565(5) . ?
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
_smtbx_masks_void_content
1 -0.582 -0.682 -0.965 28212.0 5994.5 ?
