#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:52:59 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/59/7155997.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_7155997
loop_
_publ_author_name
'Wang, Xinchang'
'Peng, Pixian'
'Xuan, Wei'
'Wang, Yu'
'Zhuang, Yongbin'
'Tian, Zhongqun'
'Cao, Xiaoyu'
_publ_section_title
;
 Narcissistic chiral self-sorting of molecular face-rotating polyhedra.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              34
_journal_page_last               37
_journal_paper_doi               10.1039/c7ob02727c
_journal_volume                  16
_journal_year                    2017
_chemical_formula_moiety         'C300 H324 N12'
_chemical_formula_sum            'C300 H324 N12'
_chemical_formula_weight         4097.69
_chemical_melting_point          ?
_chemical_name_common            FRP-6
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2017-10-05 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   24.6800(9)
_cell_length_b                   24.6800(9)
_cell_length_c                   101.978(5)
_cell_measurement_reflns_used    12103
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      61.9330
_cell_measurement_theta_min      3.6510
_cell_volume                     53793(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   22.25   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299   37.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   34.00   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299   37.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   29.25   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299   37.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega  100.00  132.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  125.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   80.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -30.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00  118.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -61.0000 -180.0000 135

#__ type_ start__ end____ width___ exp.time_
  7 omega   56.00  138.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481   77.0000  -30.0000 110

#__ type_ start__ end____ width___ exp.time_
  8 omega   67.00  144.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481   15.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
  9 omega   81.00  106.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481 -125.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   29.00   54.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481   15.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega   -7.00   19.25   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9924   77.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega  -72.00  -45.00   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9924   77.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 13 omega   82.00  107.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -94.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 14 omega   11.00   37.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -94.0000 -120.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0088866000
_diffrn_orient_matrix_UB_12      0.0520978000
_diffrn_orient_matrix_UB_13      0.0061344000
_diffrn_orient_matrix_UB_21      0.0696600000
_diffrn_orient_matrix_UB_22      0.0358901000
_diffrn_orient_matrix_UB_23      0.0038563000
_diffrn_orient_matrix_UB_31      0.0160689000
_diffrn_orient_matrix_UB_32      0.0345894000
_diffrn_orient_matrix_UB_33      -0.0132452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_limit_l_min       -119
_diffrn_reflns_number            76208
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.561
_diffrn_reflns_theta_min         3.582
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    0.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         20063
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.1260
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3615
_refine_ls_wR_factor_ref         0.4099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9917
_reflns_number_total             20063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ob02727c2.cif
_cod_data_source_block           rac-DPEDA-FRP
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7155997--7155998.cif.
;
_cod_database_code               7155997
_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.
;
_cell_oxdiff_angle_alpha         89.968(2)
_cell_oxdiff_angle_beta          90.121(2)
_cell_oxdiff_angle_gamma         119.956(5)
_cell_oxdiff_length_a            24.6855(12)
_cell_oxdiff_length_b            24.6495(12)
_cell_oxdiff_length_c            102.0368(17)
_cell_oxdiff_measurement_reflns_used 12275
_cell_oxdiff_volume              53793(3)
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1B-C18
 1.54 with sigma of 0.02
 C1B-C78
 2.52 with sigma of 0.02
 C72-C30
 1.54 with sigma of 0.02
 C4AA-C3AA
 1.55 with sigma of 0.02
 C72-C4AA
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C66, C87, C103, C1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C76, C90, C1, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30, C72, C3AA, C4AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C78, C18, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C95, C2AA, C5AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C67, C85, C96, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C106, C89, C73, C82
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C80, C119, C0AA, C1AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C80 \\sim C119 \\sim C0AA \\sim C1AA: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C73 \\sim C82 \\sim C106 \\sim C89: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C77 \\sim C95 \\sim C2AA \\sim C5AA: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C67 \\sim C85 \\sim C96 \\sim C1A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C66 \\sim C87 \\sim C103 \\sim C1D: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C47 \\sim C76 \\sim C90 \\sim C1: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C27 \\sim C78 \\sim C18 \\sim C1B: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C30 \\sim C72 \\sim C3AA \\sim C4AA: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
5.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12), C31(H31), C56(H56)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C30(H30a,H30b), C47(H47a,H47b), C66(H66a,H66b), C67(H67a,
 H67b), C72(H72a,H72b), C73(H73a,H73b), C76(H76a,H76b), C77(H77a,H77b),
 C78(H78a,H78b), C80(H80a,H80b), C82(H82a,H82b), C85(H85a,H85b), C87(H87a,H87b),
  C89(H89a,H89b), C90(H90a,H90b), C95(H95a,H95b), C96(H96a,H96b), C103(H10a,
 H10b), C119(H11a,H11b), C18(H18a,H18b), C3AA(H3Aa,H3Ab), C2AA(H2Aa,H2Ab),
 C0AA(H0Aa,H0Ab)
5.c Me refined with riding coordinates:
 C106(H10c,H10d,H10e), C1A(H1Aa,H1Ab,H1Ac), C1(H1a,H1b,H1c), C1B(H1Ba,H1Bb,
 H1Bc), C1D(H1Da,H1Db,H1Dc), C4AA(H4Aa,H4Ab,H4Ac), C1AA(H1Ad,H1Ae,H1Af),
 C5AA(H5Aa,H5Ab,H5Ac)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C29(H29), C33(H33), C37(H37), C40(H40), C46(H46), C48(H48), C53(H53),
  C54(H54), C58(H58), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C68(H68), C70(H70), C71(H71), C74(H74), C75(H75), C79(H79), C83(H83), C92(H92),
  C100(H100)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'
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
N1 N 0.98136(12) 0.33998(13) 0.15491(3) 0.0593(7) Uani 1 1 d . .
N2 N 1.03744(13) 0.31710(15) 0.13329(3) 0.0627(8) Uani 1 1 d . .
C3 C 0.91479(15) 0.38367(16) 0.15233(4) 0.0612(9) Uani 1 1 d . .
C4 C 0.79922(15) 0.38068(15) 0.15205(4) 0.0593(9) Uani 1 1 d . .
C5 C 0.85850(16) 0.32692(16) 0.15220(4) 0.0673(10) Uani 1 1 d . .
H5 H 0.8590 0.2895 0.1522 0.081 Uiso 1 1 calc R .
C6 C 0.91204(16) 0.43872(16) 0.15223(4) 0.0665(10) Uani 1 1 d . .
H6 H 0.9490 0.4771 0.1522 0.080 Uiso 1 1 calc R .
C7 C 0.80275(15) 0.32579(15) 0.15206(4) 0.0615(9) Uani 1 1 d . .
C8 C 0.85567(15) 0.43744(16) 0.15213(4) 0.0688(10) Uani 1 1 d . .
H8 H 0.8551 0.4748 0.1521 0.083 Uiso 1 1 calc R .
C9 C 0.97588(15) 0.38752(16) 0.15311(3) 0.0577(8) Uani 1 1 d . .
C10 C 1.05172(15) 0.30555(16) 0.14665(3) 0.0550(8) Uani 1 1 d . .
H10 H 1.0208 0.2626 0.1491 0.066 Uiso 1 1 calc R .
C11 C 0.73284(15) 0.36343(15) 0.15183(4) 0.0588(9) Uani 1 1 d . .
C12 C 1.04558(14) 0.35040(16) 0.15594(3) 0.0579(8) Uani 1 1 d . .
H12 H 1.0750 0.3933 0.1532 0.069 Uiso 1 1 calc R .
C13 C 1.05832(17) 0.34338(17) 0.17015(4) 0.0632(9) Uani 1 1 d . .
C14 C 0.73820(15) 0.26838(15) 0.15222(4) 0.0658(10) Uani 1 1 d . .
C15 C 1.11536(17) 0.31151(19) 0.14663(3) 0.0659(10) Uani 1 1 d . .
C16 C 0.70285(15) 0.39910(15) 0.15198(4) 0.0625(9) Uani 1 1 d . .
C17 C 1.1232(2) 0.2619(2) 0.14844(4) 0.0817(12) Uani 1 1 d . .
H17 H 1.0885 0.2230 0.1502 0.098 Uiso 1 1 calc R .
N18 N 0.9763(2) 0.71018(18) 0.02416(3) 0.0862(10) Uani 1 1 d . .
N19 N 1.0429(2) 0.64831(18) 0.02927(3) 0.0949(11) Uani 1 1 d . .
C20 C 1.0158(2) 0.29223(19) 0.17743(4) 0.0781(11) Uani 1 1 d . .
H20 H 0.9807 0.2601 0.1734 0.094 Uiso 1 1 calc R .
C21 C 1.0001(2) 0.3320(2) 0.10715(4) 0.0815(12) Uani 1 1 d . .
H21 H 1.0259 0.3687 0.1117 0.098 Uiso 1 1 calc R .
C22 C 1.1686(2) 0.3689(3) 0.14438(6) 0.1127(18) Uani 1 1 d . .
H22 H 1.1652 0.4045 0.1434 0.135 Uiso 1 1 calc R .
C23 C 1.1110(2) 0.3898(2) 0.17646(5) 0.0827(12) Uani 1 1 d . .
H23 H 1.1399 0.4243 0.1717 0.099 Uiso 1 1 calc R .
C24 C 1.1828(3) 0.2675(3) 0.14777(5) 0.1006(15) Uani 1 1 d . .
H24 H 1.1873 0.2327 0.1490 0.121 Uiso 1 1 calc R .
C25 C 0.9876(3) 0.4635(2) 0.05939(4) 0.0940(14) Uani 1 1 d . .
C26 C 0.9811(2) 0.3348(2) 0.09443(4) 0.0845(12) Uani 1 1 d . .
C27 C 0.73073(19) 0.22876(19) 0.13982(6) 0.0957(12) Uani 1 1 d . U
H27A H 0.7625 0.2166 0.1400 0.115 Uiso 1 1 calc R .
H27B H 0.6903 0.1908 0.1402 0.115 Uiso 1 1 calc R .
C28 C 1.0270(3) 0.5802(2) 0.04741(4) 0.0943(14) Uani 1 1 d . .
C29 C 1.2339(2) 0.3249(3) 0.14528(5) 0.0999(15) Uani 1 1 d . .
H29 H 1.2735 0.3294 0.1448 0.120 Uiso 1 1 calc R .
C30 C 0.73045(19) 0.23138(19) 0.16516(5) 0.0957(13) Uani 1 1 d D U
H30A H 0.6879 0.1965 0.1656 0.115 Uiso 1 1 calc R .
H30B H 0.7582 0.2142 0.1648 0.115 Uiso 1 1 calc R .
C31 C 1.0289(2) 0.7210(2) 0.01552(4) 0.0892(13) Uani 1 1 d . .
H31 H 1.0131 0.6902 0.0084 0.107 Uiso 1 1 calc R .
C32 C 0.9428(3) 0.2806(2) 0.08760(4) 0.0996(15) Uani 1 1 d . .
C33 C 0.8671(2) 0.6706(3) 0.04063(4) 0.1002(15) Uani 1 1 d . .
H33 H 0.9051 0.6975 0.0446 0.120 Uiso 1 1 calc R .
C34 C 0.9994(2) 0.2707(2) 0.12670(4) 0.0849(12) Uani 1 1 d . .
C35 C 0.9988(2) 0.3936(2) 0.08686(4) 0.0846(12) Uani 1 1 d . .
C36 C 0.8661(2) 0.6509(2) 0.02807(4) 0.0919(14) Uani 1 1 d . .
C37 C 0.9885(2) 0.5254(2) 0.04078(4) 0.0892(13) Uani 1 1 d . .
H37 H 0.9753 0.5270 0.0323 0.107 Uiso 1 1 calc R .
C38 C 0.9235(3) 0.6697(2) 0.02039(4) 0.0905(13) Uani 1 1 d . .
C39 C 1.0524(2) 0.6425(2) 0.04147(4) 0.0930(13) Uani 1 1 d . .
C40 C 1.2266(2) 0.3737(3) 0.14360(7) 0.128(2) Uani 1 1 d . .
H40 H 1.2614 0.4124 0.1418 0.153 Uiso 1 1 calc R .
C41 C 0.9285(3) 0.4046(2) 0.04074(4) 0.0939(14) Uani 1 1 d . .
C42 C 1.0586(2) 0.7865(2) 0.00966(4) 0.0910(13) Uani 1 1 d . .
C43 C 0.7539(2) 0.6105(2) 0.04231(4) 0.0942(14) Uani 1 1 d . .
C44 C 0.9692(2) 0.4674(2) 0.04673(4) 0.0890(13) Uani 1 1 d . .
C45 C 0.9806(3) 0.2748(2) 0.11296(4) 0.0965(15) Uani 1 1 d . .
C46 C 1.0471(3) 0.5763(2) 0.06016(4) 0.1100(17) Uani 1 1 d . .
H46 H 1.0740 0.6130 0.0646 0.132 Uiso 1 1 calc R .
C47 C 0.9761(2) 0.4318(2) 0.09450(4) 0.0921(12) Uani 1 1 d . U
H47A H 0.9955 0.4409 0.1031 0.110 Uiso 1 1 calc R .
H47B H 0.9909 0.4714 0.0900 0.110 Uiso 1 1 calc R .
C48 C 1.0643(3) 0.7951(3) -0.00362(4) 0.1035(16) Uani 1 1 d . .
H48 H 1.0503 0.7607 -0.0091 0.124 Uiso 1 1 calc R .
C49 C 0.9594(3) 0.3959(2) 0.06280(4) 0.0944(14) Uani 1 1 d . .
C50 C 0.8114(2) 0.6508(2) 0.04743(4) 0.0933(14) Uani 1 1 d . .
C51 C 0.9301(3) 0.2991(2) 0.07440(4) 0.0928(14) Uani 1 1 d . .
C52 C 0.8058(2) 0.6688(3) 0.06142(4) 0.1044(17) Uani 1 1 d . .
C53 C 1.0254(3) 0.2885(3) 0.19083(5) 0.1075(18) Uani 1 1 d . .
H53 H 0.9966 0.2545 0.1958 0.129 Uiso 1 1 calc R .
C54 C 0.8075(3) 0.6097(3) 0.02272(5) 0.1148(18) Uani 1 1 d . .
H54 H 0.8057 0.5953 0.0142 0.138 Uiso 1 1 calc R .
C55 C 0.9248(2) 0.3606(2) 0.05181(4) 0.0909(13) Uani 1 1 d . .
C56 C 1.0759(3) 0.7114(2) 0.02384(4) 0.0983(15) Uani 1 1 d . .
H56 H 1.0917 0.7420 0.0310 0.118 Uiso 1 1 calc R .
C57 C 1.1325(3) 0.7179(3) 0.01547(5) 0.1080(17) Uani 1 1 d . .
C58 C 1.0280(3) 0.5199(2) 0.06609(4) 0.1044(16) Uani 1 1 d . .
H58 H 1.0415 0.5185 0.0745 0.125 Uiso 1 1 calc R .
C59 C 0.7044(2) 0.5987(2) 0.05205(4) 0.0929(14) Uani 1 1 d . .
C60 C 0.7525(3) 0.5894(3) 0.02943(4) 0.1094(17) Uani 1 1 d . .
H60 H 0.7145 0.5618 0.0255 0.131 Uiso 1 1 calc R .
C61 C 0.9624(2) 0.3652(2) 0.07398(4) 0.0886(13) Uani 1 1 d . .
C62 C 0.9439(3) 0.2225(2) 0.10611(5) 0.136(3) Uani 1 1 d . .
H62 H 0.9314 0.1841 0.1101 0.163 Uiso 1 1 calc R .
C63 C 1.0907(3) 0.8545(4) -0.00897(6) 0.119(2) Uani 1 1 d . .
H63 H 1.0932 0.8591 -0.0180 0.143 Uiso 1 1 calc R .
C64 C 1.0790(4) 0.3368(3) 0.19669(6) 0.113(2) Uani 1 1 d . .
H64 H 1.0857 0.3349 0.2056 0.135 Uiso 1 1 calc R .
C65 C 1.1215(3) 0.3863(3) 0.18959(6) 0.1036(17) Uani 1 1 d . .
H65 H 1.1575 0.4177 0.1936 0.124 Uiso 1 1 calc R .
C66 C 1.0712(3) 0.4299(2) 0.08477(4) 0.0985(13) Uani 1 1 d . U
H66A H 1.0823 0.4684 0.0801 0.118 Uiso 1 1 calc R .
H66B H 1.0910 0.4413 0.0933 0.118 Uiso 1 1 calc R .
C67 C 0.9606(4) 0.3970(3) 0.02843(5) 0.1230(17) Uani 1 1 d . U
H67A H 0.9335 0.3556 0.0249 0.148 Uiso 1 1 calc R .
H67B H 0.9633 0.4270 0.0219 0.148 Uiso 1 1 calc R .
C68 C 0.9238(3) 0.2227(2) 0.09345(5) 0.130(2) Uani 1 1 d . .
H68 H 0.8985 0.1856 0.0890 0.156 Uiso 1 1 calc R .
C69 C 0.8983(3) 0.2643(2) 0.06343(4) 0.1019(16) Uani 1 1 d . .
C70 C 1.0788(3) 0.8387(3) 0.01725(5) 0.121(2) Uani 1 1 d . .
H70 H 1.0744 0.8342 0.0263 0.145 Uiso 1 1 calc R .
C71 C 1.1124(3) 0.9047(3) -0.00146(7) 0.122(2) Uani 1 1 d . .
H71 H 1.1323 0.9444 -0.0052 0.147 Uiso 1 1 calc R .
C72 C 0.7440(3) 0.2697(3) 0.17760(6) 0.1235(17) Uani 1 1 d D U
H72A H 0.7157 0.2863 0.1780 0.148 Uiso 1 1 calc R .
H72B H 0.7863 0.3049 0.1771 0.148 Uiso 1 1 calc R .
C73 C 0.8428(3) 0.6478(4) 0.07033(5) 0.1343(19) Uani 1 1 d . U
H73A H 0.8857 0.6675 0.0672 0.161 Uiso 1 1 calc R .
H73B H 0.8436 0.6629 0.0792 0.161 Uiso 1 1 calc R .
C74 C 1.1238(4) 0.6711(4) 0.00674(5) 0.142(3) Uani 1 1 d . .
H74 H 1.0830 0.6386 0.0054 0.170 Uiso 1 1 calc R .
C75 C 1.1902(4) 0.7658(4) 0.01735(6) 0.135(2) Uani 1 1 d . .
H75 H 1.1975 0.7982 0.0230 0.162 Uiso 1 1 calc R .
C76 C 0.9064(3) 0.4020(3) 0.09630(5) 0.1243(17) Uani 1 1 d . U
H76A H 0.8912 0.3611 0.1002 0.149 Uiso 1 1 calc R .
H76B H 0.8873 0.3956 0.0877 0.149 Uiso 1 1 calc R .
C77 C 0.8649(3) 0.3977(3) 0.03714(6) 0.1246(17) Uani 1 1 d . U
H77A H 0.8718 0.4298 0.0308 0.150 Uiso 1 1 calc R .
H77B H 0.8397 0.3575 0.0329 0.150 Uiso 1 1 calc R .
C78 C 0.7357(3) 0.2607(3) 0.12719(6) 0.1285(18) Uani 1 1 d D U
H78A H 0.7736 0.3013 0.1275 0.154 Uiso 1 1 calc R .
H78B H 0.7007 0.2682 0.1266 0.154 Uiso 1 1 calc R .
C79 C 1.1053(3) 0.8975(3) 0.01194(6) 0.132(2) Uani 1 1 d . .
H79 H 1.1183 0.9322 0.0173 0.158 Uiso 1 1 calc R .
C80 C 0.8327(3) 0.7411(4) 0.06196(6) 0.139(2) Uani 1 1 d . U
H80A H 0.8283 0.7520 0.0709 0.167 Uiso 1 1 calc R .
H80B H 0.8771 0.7614 0.0601 0.167 Uiso 1 1 calc R .
C82 C 0.8168(4) 0.5780(5) 0.07087(6) 0.160(2) Uani 1 1 d . U
H82A H 0.8098 0.5623 0.0619 0.192 Uiso 1 1 calc R .
H82B H 0.7763 0.5592 0.0752 0.192 Uiso 1 1 calc R .
C83 C 1.2426(4) 0.7659(5) 0.01009(9) 0.153(3) Uani 1 1 d . .
H83 H 1.2839 0.7975 0.0112 0.184 Uiso 1 1 calc R .
C85 C 1.0211(4) 0.4047(4) 0.02992(6) 0.156(2) Uani 1 1 d . U
H85A H 1.0191 0.3720 0.0355 0.187 Uiso 1 1 calc R .
H85B H 1.0488 0.4448 0.0340 0.187 Uiso 1 1 calc R .
C87 C 1.0982(4) 0.3967(3) 0.07748(8) 0.150(2) Uani 1 1 d . U
H87A H 1.0819 0.3886 0.0686 0.180 Uiso 1 1 calc R .
H87B H 1.0851 0.3567 0.0817 0.180 Uiso 1 1 calc R .
C89 C 0.8568(4) 0.5555(6) 0.07790(7) 0.196(3) Uani 1 1 d . U
H89A H 0.8671 0.5750 0.0865 0.235 Uiso 1 1 calc R .
H89B H 0.8309 0.5108 0.0793 0.235 Uiso 1 1 calc R .
C90 C 0.8843(4) 0.4380(4) 0.10462(6) 0.154(2) Uani 1 1 d . U
H90A H 0.9044 0.4809 0.1015 0.185 Uiso 1 1 calc R .
H90B H 0.8396 0.4199 0.1034 0.185 Uiso 1 1 calc R .
C92 C 1.2270(7) 0.7181(7) 0.00193(8) 0.203(5) Uani 1 1 d . .
H92 H 1.2593 0.7191 -0.0029 0.244 Uiso 1 1 calc R .
C95 C 0.8287(4) 0.4021(4) 0.04820(9) 0.169(2) Uani 1 1 d . U
H95A H 0.8558 0.4388 0.0534 0.203 Uiso 1 1 calc R .
H95B H 0.8147 0.3657 0.0538 0.203 Uiso 1 1 calc R .
C96 C 1.0469(5) 0.4013(5) 0.01619(8) 0.196(3) Uani 1 1 d . U
H96A H 1.0852 0.3998 0.0173 0.235 Uiso 1 1 calc R .
H96B H 1.0167 0.3629 0.0119 0.235 Uiso 1 1 calc R .
C100 C 1.1698(5) 0.6690(6) 0.00000(7) 0.172(4) Uani 1 1 d . .
H100 H 1.1623 0.6360 -0.0055 0.206 Uiso 1 1 calc R .
C103 C 1.1690(4) 0.4340(5) 0.07698(11) 0.206(4) Uani 1 1 d . U
H10A H 1.1858 0.4422 0.0858 0.247 Uiso 1 1 calc R .
H10B H 1.1825 0.4739 0.0727 0.247 Uiso 1 1 calc R .
C106 C 0.9117(5) 0.5658(6) 0.07217(11) 0.240(5) Uani 1 1 d . U
H10C H 0.9025 0.5440 0.0640 0.359 Uiso 1 1 calc R .
H10D H 0.9323 0.5509 0.0779 0.359 Uiso 1 1 calc R .
H10E H 0.9384 0.6099 0.0707 0.359 Uiso 1 1 calc R .
C119 C 0.8049(5) 0.7671(5) 0.05320(9) 0.203(3) Uani 1 1 d . U
H11A H 0.8049 0.7500 0.0446 0.243 Uiso 1 1 calc R .
H11B H 0.8354 0.8114 0.0527 0.243 Uiso 1 1 calc R .
C1A C 1.0600(6) 0.4562(6) 0.00753(7) 0.222(4) Uani 1 1 d . U
H1AA H 1.0219 0.4567 0.0060 0.333 Uiso 1 1 calc R .
H1AB H 1.0768 0.4524 -0.0007 0.333 Uiso 1 1 calc R .
H1AC H 1.0898 0.4944 0.0118 0.333 Uiso 1 1 calc R .
C1 C 0.8965(3) 0.4383(4) 0.11765(6) 0.151(3) Uani 1 1 d . U
H1A H 0.8766 0.3960 0.1208 0.227 Uiso 1 1 calc R .
H1B H 0.8807 0.4612 0.1223 0.227 Uiso 1 1 calc R .
H1C H 0.9409 0.4577 0.1190 0.227 Uiso 1 1 calc R .
C18 C 0.7370(4) 0.2270(4) 0.11414(9) 0.197(3) Uani 1 1 d D U
H18A H 0.7009 0.1852 0.1139 0.236 Uiso 1 1 calc R .
H18B H 0.7346 0.2500 0.1067 0.236 Uiso 1 1 calc R .
C1B C 0.7969(6) 0.2229(7) 0.11321(13) 0.302(7) Uani 1 1 d D U
H1BA H 0.8327 0.2638 0.1144 0.453 Uiso 1 1 calc R .
H1BB H 0.7989 0.2069 0.1048 0.453 Uiso 1 1 calc R .
H1BC H 0.7965 0.1955 0.1199 0.453 Uiso 1 1 calc R .
C1D C 1.1956(6) 0.3948(7) 0.06886(14) 0.305(7) Uani 1 1 d . U
H1DA H 1.1853 0.3570 0.0735 0.457 Uiso 1 1 calc R .
H1DB H 1.2402 0.4199 0.0680 0.457 Uiso 1 1 calc R .
H1DC H 1.1768 0.3844 0.0603 0.457 Uiso 1 1 calc R .
C3AA C 0.7375(5) 0.2340(4) 0.19027(9) 0.240(5) Uani 1 1 d D U
H3AA H 0.7701 0.2230 0.1908 0.288 Uiso 1 1 calc R .
H3AB H 0.6973 0.1958 0.1905 0.288 Uiso 1 1 calc R .
C4AA C 0.7438(8) 0.2799(7) 0.20275(10) 0.363(10) Uani 1 1 d D U
H4AA H 0.7842 0.3171 0.2025 0.545 Uiso 1 1 calc R .
H4AB H 0.7390 0.2582 0.2108 0.545 Uiso 1 1 calc R .
H4AC H 0.7118 0.2911 0.2021 0.545 Uiso 1 1 calc R .
C1AA C 0.7396(8) 0.8091(7) 0.04382(13) 0.295(6) Uani 1 1 d . U
H1AD H 0.7709 0.8515 0.0457 0.442 Uiso 1 1 calc R .
H1AE H 0.6989 0.8052 0.0442 0.442 Uiso 1 1 calc R .
H1AF H 0.7465 0.7982 0.0352 0.442 Uiso 1 1 calc R .
C2AA C 0.7709(4) 0.4066(5) 0.04364(12) 0.220(4) Uani 1 1 d . U
H2AA H 0.7420 0.3673 0.0394 0.264 Uiso 1 1 calc R .
H2AB H 0.7502 0.4101 0.0514 0.264 Uiso 1 1 calc R .
C0AA C 0.7435(7) 0.7640(7) 0.05418(12) 0.262(5) Uani 1 1 d . U
H0AA H 0.7382 0.7760 0.0629 0.314 Uiso 1 1 calc R .
H0AB H 0.7102 0.7214 0.0526 0.314 Uiso 1 1 calc R .
C5AA C 0.7811(6) 0.4601(6) 0.03418(13) 0.256(5) Uani 1 1 d . U
H5AA H 0.8067 0.4997 0.0384 0.385 Uiso 1 1 calc R .
H5AB H 0.7414 0.4559 0.0319 0.385 Uiso 1 1 calc R .
H5AC H 0.8015 0.4579 0.0264 0.385 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
C9 N1 C12 117.0(3) . .
C34 N2 C10 117.5(3) . .
C5 C3 C9 122.8(3) . .
C6 C3 C5 118.0(3) . .
C6 C3 C9 119.2(3) . .
C7 C4 C11 108.6(3) . .
C8 C4 C7 117.2(3) . .
C8 C4 C11 134.2(3) . .
C7 C5 C3 120.6(3) . .
C8 C6 C3 121.3(3) . .
C4 C7 C14 111.1(3) . .
C5 C7 C4 122.1(3) . .
C5 C7 C14 126.8(3) . .
C6 C8 C4 120.9(3) . .
N1 C9 C3 122.3(3) . .
N2 C10 C12 108.4(3) . .
N2 C10 C15 108.6(3) . .
C15 C10 C12 114.2(3) . .
C16 C11 C4 132.6(3) . .
C16 C11 C4 107.9(3) 3_665 .
C16 C11 C16 119.4(3) . 3_665
N1 C12 C10 108.5(3) . .
N1 C12 C13 108.3(3) . .
C13 C12 C10 114.3(3) . .
C20 C13 C12 120.8(3) . .
C20 C13 C23 118.3(4) . .
C23 C13 C12 120.8(4) . .
C7 C14 C16 101.9(3) . 3_665
C7 C14 C27 108.6(3) . .
C7 C14 C30 108.7(3) . .
C16 C14 C27 112.8(3) 3_665 .
C16 C14 C30 112.0(3) 3_665 .
C27 C14 C30 112.3(3) . .
C17 C15 C10 122.0(4) . .
C17 C15 C22 117.2(4) . .
C22 C15 C10 120.7(4) . .
C11 C16 C11 120.6(3) . 2_655
C11 C16 C14 129.0(3) . 2_655
C11 C16 C14 110.4(3) 2_655 2_655
C15 C17 C24 121.5(5) . .
C38 N18 C31 115.7(4) . .
C39 N19 C56 116.8(4) . .
C13 C20 C53 120.5(5) . .
C45 C21 C26 119.9(4) . .
C40 C22 C15 120.7(5) . .
C65 C23 C13 121.8(5) . .
C29 C24 C17 119.2(5) . .
C44 C25 C49 108.0(4) . .
C44 C25 C58 118.2(4) . .
C58 C25 C49 133.8(4) . .
C21 C26 C35 125.7(4) . .
C32 C26 C21 120.4(4) . .
C32 C26 C35 113.9(4) . .
C78 C27 C14 114.8(4) . .
C37 C28 C39 123.2(4) . .
C37 C28 C46 118.6(4) . .
C46 C28 C39 118.0(5) . .
C40 C29 C24 119.6(5) . .
C72 C30 C14 114.7(4) . .
N18 C31 C42 109.8(4) . .
N18 C31 C56 107.6(3) . .
C42 C31 C56 112.2(4) . .
C26 C32 C51 107.6(4) . .
C26 C32 C68 119.6(4) . .
C68 C32 C51 132.8(5) . .
C36 C33 C50 120.2(5) . .
N2 C34 C45 123.8(4) . .
C26 C35 C47 108.4(4) . .
C26 C35 C61 100.2(4) . .
C26 C35 C66 108.7(4) . .
C47 C35 C61 113.8(4) . .
C47 C35 C66 112.4(4) . .
C61 C35 C66 112.5(4) . .
C33 C36 C38 122.8(5) . .
C33 C36 C54 117.0(5) . .
C54 C36 C38 120.2(4) . .
C28 C37 C44 120.3(4) . .
N18 C38 C36 123.0(4) . .
N19 C39 C28 120.6(4) . .
C29 C40 C22 121.8(6) . .
C44 C41 C55 101.8(4) . .
C44 C41 C67 109.7(4) . .
C44 C41 C77 109.4(4) . .
C55 C41 C67 111.4(4) . .
C77 C41 C55 113.6(4) . .
C77 C41 C67 110.5(4) . .
C48 C42 C31 120.8(5) . .
C70 C42 C31 122.2(4) . .
C70 C42 C48 116.9(5) . .
C50 C43 C59 109.9(4) . .
C50 C43 C60 116.8(4) . .
C60 C43 C59 133.3(4) . .
C25 C44 C37 121.3(4) . .
C25 C44 C41 112.4(4) . .
C37 C44 C41 126.4(4) . .
C21 C45 C34 120.8(4) . .
C62 C45 C21 118.9(4) . .
C62 C45 C34 120.3(4) . .
C58 C46 C28 121.4(5) . .
C76 C47 C35 116.2(4) . .
C42 C48 C63 120.9(6) . .
C55 C49 C25 107.8(4) . .
C61 C49 C25 132.7(4) . .
C61 C49 C55 119.5(4) . .
C33 C50 C52 125.6(4) . .
C43 C50 C33 123.4(4) . .
C43 C50 C52 111.0(4) . .
C61 C51 C32 107.1(4) . .
C69 C51 C32 132.2(4) . .
C69 C51 C61 120.6(4) . .
C50 C52 C73 107.4(5) . .
C50 C52 C80 108.6(4) . .
C69 C52 C50 101.9(4) 2_655 .
C69 C52 C73 115.4(4) 2_655 .
C69 C52 C80 110.7(5) 2_655 .
C73 C52 C80 112.1(5) . .
C64 C53 C20 118.7(5) . .
C60 C54 C36 123.1(5) . .
C49 C55 C41 110.0(4) . .
C59 C55 C41 129.4(4) 3_665 .
C59 C55 C49 120.7(4) 3_665 .
N19 C56 C31 108.1(4) . .
N19 C56 C57 107.9(4) . .
C31 C56 C57 112.4(3) . .
C74 C57 C56 120.1(6) . .
C75 C57 C56 120.8(6) . .
C75 C57 C74 118.9(7) . .
C46 C58 C25 120.2(4) . .
C55 C59 C43 133.8(4) 2_655 .
C55 C59 C69 119.7(4) 2_655 2_655
C69 C59 C43 106.5(4) 2_655 .
C54 C60 C43 119.6(5) . .
C49 C61 C35 128.7(4) . .
C49 C61 C51 120.0(4) . .
C51 C61 C35 111.2(3) . .
C45 C62 C68 123.5(5) . .
C71 C63 C48 121.3(6) . .
C65 C64 C53 121.1(5) . .
C64 C65 C23 119.5(5) . .
C87 C66 C35 116.8(5) . .
C85 C67 C41 117.9(5) . .
C62 C68 C32 117.7(5) . .
C51 C69 C52 129.9(4) . 3_665
C51 C69 C59 119.4(4) . 3_665
C59 C69 C52 110.7(4) 3_665 3_665
C42 C70 C79 122.0(5) . .
C63 C71 C79 119.2(6) . .
C30 C72 C3AA 114.9(6) . .
C82 C73 C52 114.6(5) . .
C100 C74 C57 125.1(8) . .
C57 C75 C83 118.1(8) . .
C47 C76 C90 116.1(5) . .
C95 C77 C41 115.5(5) . .
C27 C78 C18 118.0(6) . .
C70 C79 C71 119.4(6) . .
C119 C80 C52 117.2(6) . .
C73 C82 C89 116.5(8) . .
C92 C83 C75 116.3(9) . .
C67 C85 C96 109.1(6) . .
C66 C87 C103 112.3(6) . .
C106 C89 C82 119.1(8) . .
C1 C90 C76 113.9(7) . .
C83 C92 C100 127.0(12) . .
C77 C95 C2AA 112.7(8) . .
C1A C96 C85 112.8(7) . .
C92 C100 C74 114.6(10) . .
C87 C103 C1D 109.8(8) . .
C80 C119 C0AA 129.1(9) . .
C1B C18 C78 111.2(7) . .
C72 C3AA C4AA 107.9(8) . .
C5AA C2AA C95 118.8(8) . .
C119 C0AA C1AA 110.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C9 1.260(4) .
N1 C12 1.477(4) .
N2 C10 1.471(4) .
N2 C34 1.254(5) .
C3 C5 1.395(5) .
C3 C6 1.394(5) .
C3 C9 1.465(5) .
C4 C7 1.400(5) .
C4 C8 1.397(5) .
C4 C11 1.472(5) .
C5 C7 1.362(5) .
C6 C8 1.376(5) .
C7 C14 1.513(5) .
C10 C12 1.521(5) .
C10 C15 1.503(5) .
C11 C16 1.405(5) .
C11 C16 1.419(5) 3_665
C12 C13 1.512(5) .
C13 C20 1.386(6) .
C13 C23 1.388(5) .
C14 C16 1.520(5) 3_665
C14 C27 1.552(6) .
C14 C30 1.562(6) .
C15 C17 1.344(5) .
C15 C22 1.388(6) .
C16 C11 1.419(5) 2_655
C16 C14 1.520(5) 2_655
C17 C24 1.406(6) .
N18 C31 1.479(6) .
N18 C38 1.242(6) .
N19 C39 1.288(5) .
N19 C56 1.459(6) .
C20 C53 1.398(6) .
C21 C26 1.393(6) .
C21 C45 1.378(6) .
C22 C40 1.377(6) .
C23 C65 1.375(7) .
C24 C29 1.370(7) .
C25 C44 1.389(6) .
C25 C49 1.491(6) .
C25 C58 1.418(7) .
C26 C32 1.380(6) .
C26 C35 1.501(6) .
C27 C78 1.483(8) .
C28 C37 1.380(6) .
C28 C39 1.469(6) .
C28 C46 1.412(6) .
C29 C40 1.314(8) .
C30 C72 1.515(7) .
C31 C42 1.523(6) .
C31 C56 1.547(7) .
C32 C51 1.504(6) .
C32 C68 1.395(6) .
C33 C36 1.366(6) .
C33 C50 1.392(7) .
C34 C45 1.494(6) .
C35 C47 1.530(7) .
C35 C61 1.547(6) .
C35 C66 1.563(7) .
C36 C38 1.477(7) .
C36 C54 1.396(7) .
C37 C44 1.401(6) .
C41 C44 1.494(7) .
C41 C55 1.537(6) .
C41 C67 1.545(7) .
C41 C77 1.537(8) .
C42 C48 1.367(6) .
C42 C70 1.366(7) .
C43 C50 1.365(6) .
C43 C59 1.485(6) .
C43 C60 1.407(6) .
C45 C62 1.344(7) .
C46 C58 1.368(6) .
C47 C76 1.505(8) .
C48 C63 1.383(7) .
C49 C55 1.415(6) .
C49 C61 1.393(6) .
C50 C52 1.521(6) .
C51 C61 1.413(6) .
C51 C69 1.390(6) .
C52 C69 1.512(7) 2_655
C52 C73 1.549(8) .
C52 C80 1.563(9) .
C53 C64 1.397(8) .
C54 C60 1.372(7) .
C55 C59 1.390(6) 3_665
C56 C57 1.576(8) .
C57 C74 1.387(9) .
C57 C75 1.334(8) .
C59 C55 1.390(6) 2_655
C59 C69 1.426(6) 2_655
C62 C68 1.385(7) .
C63 C71 1.321(8) .
C64 C65 1.355(8) .
C66 C87 1.487(8) .
C67 C85 1.417(10) .
C69 C52 1.512(7) 3_665
C69 C59 1.426(6) 3_665
C70 C79 1.371(7) .
C71 C79 1.378(8) .
C72 C3AA 1.526(9) .
C73 C82 1.510(10) .
C74 C100 1.351(10) .
C75 C83 1.489(10) .
C76 C90 1.514(8) .
C77 C95 1.477(9) .
C78 C18 1.578(8) .
C80 C119 1.456(12) .
C82 C89 1.532(10) .
C83 C92 1.332(12) .
C85 C96 1.557(9) .
C87 C103 1.516(11) .
C89 C106 1.377(11) .
C90 C1 1.362(8) .
C92 C100 1.339(13) .
C95 C2AA 1.555(12) .
C96 C1A 1.511(12) .
C103 C1D 1.640(13) .
C119 C0AA 1.482(14) .
C18 C1B 1.533(12) .
C3AA C4AA 1.660(13) .
C1AA C0AA 1.573(14) .
C2AA C5AA 1.551(12) .
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 -0.454 -0.678 -0.139 20967.8 8090.7
2 0.000 0.000 0.248 207.0 78.8
3 0.000 0.000 0.752 207.0 79.0
4 0.333 0.667 0.419 207.0 79.0
5 0.333 0.667 0.915 207.0 78.8
6 0.667 0.333 0.085 207.0 79.0
7 0.667 0.333 0.581 207.0 78.8
