#------------------------------------------------------------------------------
#$Date: 2019-11-25 20:59:10 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/16/4131624.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_4131624
loop_
_publ_author_name
'Qu, Hang'
'Wang, Yu'
'Li, Zhihao'
'Wang, Xinchang'
'Fang, Hongxun'
'Tian, Zhongqun'
'Cao, Xiaoyu'
_publ_section_title
;
 Molecular Face-Rotating Cube with Emergent Chiral and Fluorescence
 Properties.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18142
_journal_page_last               18145
_journal_paper_doi               10.1021/jacs.7b07657
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration
;
The absolute configuration of 6M-1 in crystal was assigned by comparing the (ZINDO/S)-predicted circular dichroism(CD) spectrum 
of crystal structures to the experimental CD spectrum, instead of anomalous dispersion effects in diffraction measurements on 
the crystal and the derived Flack x parameter. The cage crystal contains only light atoms (N, O, C, H) and has large void regions, 
therefore it&#x00A1;&#x00AF;s extremely difficult to determine the absolute configuration by the Flack x parameter with such large uncertainty. 
However,the (ZINDO/S)-predicted CD spectrum by using crystal structures highly matched the experimental one
(see Supplementary Method).Therefore, this evidence can be used to determine the absolute configuration of 6M-1.
;
_chemical_formula_moiety         'C228 H216 N32'
_chemical_formula_sum            'C228 H216 N32'
_chemical_formula_weight         3404.32
_chemical_melting_point          ?
_chemical_name_common            6M-1
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_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             2017-05-09
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   28.1211(9)
_cell_length_b                   28.1211(9)
_cell_length_c                   30.4311(13)
_cell_measurement_reflns_used    5805
_cell_measurement_temperature    223.01(10)
_cell_measurement_theta_max      64.5070
_cell_measurement_theta_min      3.8840
_cell_volume                     20840.7(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      223.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -117.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1498  -77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00   29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1498   57.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1498  -57.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega   24.00  102.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4116  -94.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   77.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4116  -45.0000  120.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega   94.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4116  125.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   78.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4116   30.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  108.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4116  -94.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00   60.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4116  -30.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   31.00   63.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4116  -30.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   45.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4116  -45.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   32.00   80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4116  -30.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4116  -94.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
 14 omega   83.00  169.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4116   45.0000  150.0000 86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0374131000
_diffrn_orient_matrix_UB_12      -0.0009225000
_diffrn_orient_matrix_UB_13      -0.0373355000
_diffrn_orient_matrix_UB_21      0.0488986000
_diffrn_orient_matrix_UB_22      0.0511658000
_diffrn_orient_matrix_UB_23      -0.0205003000
_diffrn_orient_matrix_UB_31      0.0144698000
_diffrn_orient_matrix_UB_32      -0.0371586000
_diffrn_orient_matrix_UB_33      -0.0273877000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35455
_diffrn_reflns_point_group_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        65.038
_diffrn_reflns_theta_max         65.037
_diffrn_reflns_theta_min         3.425
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    0.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             5424
_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         0.270
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details
;
 Flack x determined using 1938 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         12455
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0569
_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)+(0.0934P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.577
_reflns_Friedel_fraction_full    0.576
_reflns_Friedel_fraction_max     0.576
_reflns_number_gt                7802
_reflns_number_total             12455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            (6M)-1.cif
_cod_data_source_block           6M-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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        20840.7(16)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4131624
_shelx_shelxl_version_number     2014-7
_chemical_oxdiff_formula         C228H216N32
_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   0.928
_shelx_estimated_absorpt_t_min   0.928
_reflns_odcompleteness_completeness 95.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C38-C39
 1.34 with sigma of 0.001
 C1-C2
 1.34 with sigma of 0.001
 C38-C52
 1.54 with sigma of 0.001
 C1-C15
 1.54 with sigma of 0.001
 C39_$1-C40_$1
 1.54 with sigma of 0.001
 C2-C3
 1.54 with sigma of 0.001
 C37-N9
 1.47 with sigma of 0.001
3. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C37(H37A,H37B), C68(H68A,H68B), C70(H70A,H70B), C71(H71A,H71B),
 C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B),
  C77(H77A,H77B), C78(H78A,H78B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C41(H41), C42(H42), C44(H44),
 C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C53(H53), C54(H54), C56(H56),
  C57(H57), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C69(H69)
;
_olex2_submission_original_sample_id (6M)-1
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-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
_atom_site_refinement_flags_occupancy
N3 N 0.5403(2) -0.0452(2) 0.4084(3) 0.1400(19) Uani 1 1 d . . .
N4 N 0.6667 0.3333 0.8762(3) 0.165(4) Uani 1 3 d S T P
N5 N 0.6182(5) 0.3930(4) 0.8201(3) 0.200(4) Uani 1 1 d . . .
N6 N 0.6862(3) 0.72227(19) 0.6165(3) 0.154(3) Uani 1 1 d . . .
N7 N 0.5806(2) 0.6140(2) 0.5929(2) 0.141(2) Uani 1 1 d . . .
N8 N 0.3005(2) 0.2958(3) 0.4642(3) 0.155(2) Uani 1 1 d . . .
N9 N 0.6667 0.3333 0.1261(4) 0.217(8) Uani 1 3 d DS T P
N10 N 0.6178(4) 0.2314(4) 0.1848(3) 0.179(3) Uani 1 1 d . . .
N11 N 0.2833(2) 0.0312(3) 0.5354(2) 0.149(2) Uani 1 1 d . . .
N12 N 0.3587(2) 0.3124(2) 0.3295(2) 0.1381(19) Uani 1 1 d . . .
N13 N 0.3027(2) 0.3594(3) 0.3835(3) 0.152(2) Uani 1 1 d . . .
N14 N 0.3416(2) 0.0670(2) 0.6732(2) 0.150(2) Uani 1 1 d . . .
C1 C 0.4937(2) 0.1549(3) 0.40834(15) 0.268(7) Uani 1 1 d D U .
C2 C 0.5019(2) 0.1914(2) 0.37674(15) 0.271(7) Uani 1 1 d D U .
C3 C 0.5428(2) 0.2006(2) 0.33953(16) 0.1119(15) Uani 1 1 d D . .
C4 C 0.5198(2) 0.1951(3) 0.2985(2) 0.1204(17) Uani 1 1 d . . .
H4 H 0.4819 0.1804 0.2973 0.145 Uiso 1 1 calc R . .
C5 C 0.5463(2) 0.2087(2) 0.26081(19) 0.1116(15) Uani 1 1 d . . .
H5 H 0.5277 0.2041 0.2345 0.134 Uiso 1 1 calc R . .
C6 C 0.6039(3) 0.2307(2) 0.2615(3) 0.1253(18) Uani 1 1 d . . .
C7 C 0.6311(3) 0.2398(3) 0.3044(2) 0.1197(16) Uani 1 1 d . . .
H7 H 0.6690 0.2561 0.3067 0.144 Uiso 1 1 calc R . .
C8 C 0.5996(2) 0.2241(2) 0.33908(19) 0.1128(14) Uani 1 1 d . . .
H8 H 0.6168 0.2292 0.3662 0.135 Uiso 1 1 calc R . .
C9 C 0.5274(2) 0.1257(2) 0.40074(19) 0.1028(13) Uani 1 1 d . . .
C10 C 0.5156(2) 0.0853(2) 0.3714(2) 0.1115(16) Uani 1 1 d . . .
H10 H 0.4990 0.0856 0.3450 0.134 Uiso 1 1 calc R . .
C11 C 0.52732(19) 0.04317(19) 0.37890(15) 0.0925(10) Uani 1 1 d . . .
H11 H 0.5207 0.0170 0.3575 0.111 Uiso 1 1 calc R . .
C12 C 0.54966(18) 0.04191(19) 0.42051(18) 0.0977(12) Uani 1 1 d . . .
C13 C 0.5626(2) 0.0835(2) 0.45035(18) 0.1075(13) Uani 1 1 d . . .
H13 H 0.5805 0.0848 0.4764 0.129 Uiso 1 1 calc R . .
C14 C 0.5483(2) 0.1243(2) 0.44100(18) 0.1090(14) Uani 1 1 d . . .
H14 H 0.5533 0.1501 0.4623 0.131 Uiso 1 1 calc R . .
C15 C 0.4472(2) 0.14560(19) 0.44013(19) 0.1082(15) Uani 1 1 d D . .
C16 C 0.40761(18) 0.0880(2) 0.4391(2) 0.1050(14) Uani 1 1 d . . .
H16 H 0.4084 0.0656 0.4169 0.126 Uiso 1 1 calc R . .
C17 C 0.3691(2) 0.0672(2) 0.47118(17) 0.1014(12) Uani 1 1 d . . .
H17 H 0.3408 0.0309 0.4692 0.122 Uiso 1 1 calc R . .
C18 C 0.3709(2) 0.0976(3) 0.50556(19) 0.1153(17) Uani 1 1 d . . .
C19 C 0.4129(2) 0.1506(2) 0.5121(2) 0.1087(13) Uani 1 1 d . . .
H19 H 0.4159 0.1698 0.5378 0.130 Uiso 1 1 calc R . .
C20 C 0.4492(2) 0.17290(17) 0.47906(18) 0.0983(12) Uani 1 1 d . . .
H20 H 0.4776 0.2089 0.4823 0.118 Uiso 1 1 calc R . .
C21 C 0.4648(2) 0.22033(19) 0.38226(18) 0.0996(12) Uani 1 1 d . . .
C22 C 0.4128(2) 0.19925(19) 0.37216(18) 0.1064(14) Uani 1 1 d . . .
H22 H 0.3891 0.1615 0.3728 0.128 Uiso 1 1 calc R . .
C23 C 0.3945(2) 0.2343(2) 0.3607(2) 0.1130(16) Uani 1 1 d . . .
H23 H 0.3575 0.2186 0.3536 0.136 Uiso 1 1 calc R . .
C24 C 0.4261(2) 0.29133(19) 0.35869(17) 0.1012(13) Uani 1 1 d . . .
C25 C 0.4808(2) 0.3134(2) 0.3695(2) 0.1093(14) Uani 1 1 d . . .
H25 H 0.5039 0.3513 0.3691 0.131 Uiso 1 1 calc R . .
C26 C 0.50231(19) 0.27908(17) 0.3813(2) 0.1094(15) Uani 1 1 d . . .
H26 H 0.5393 0.2938 0.3882 0.131 Uiso 1 1 calc R . .
C27 C 0.6406(4) 0.2443(4) 0.2209(3) 0.172(4) Uani 1 1 d . . .
H27 H 0.6786 0.2616 0.2234 0.207 Uiso 1 1 calc R . .
C28 C 0.5600(2) -0.0024(3) 0.4340(2) 0.1150(15) Uani 1 1 d . . .
H28 H 0.5795 0.0000 0.4594 0.138 Uiso 1 1 calc R . .
C29 C 0.3268(2) 0.0761(3) 0.5435(2) 0.129(2) Uani 1 1 d . . .
H29 H 0.3323 0.0949 0.5698 0.155 Uiso 1 1 calc R . .
C30 C 0.4076(3) 0.3288(2) 0.3459(2) 0.1260(19) Uani 1 1 d . . .
H30 H 0.4315 0.3662 0.3494 0.151 Uiso 1 1 calc R . .
C31 C 0.6494(8) 0.2388(8) 0.1414(4) 0.306(10) Uani 1 1 d . . .
H31A H 0.6884 0.2549 0.1473 0.367 Uiso 1 1 calc R . .
H31B H 0.6366 0.2034 0.1274 0.367 Uiso 1 1 calc R . .
C32 C 0.5526(4) -0.0889(3) 0.4267(3) 0.153(3) Uani 1 1 d . . .
H32A H 0.5189 -0.1220 0.4347 0.184 Uiso 1 1 calc R . .
H32B H 0.5761 -0.0753 0.4524 0.184 Uiso 1 1 calc R . .
C33 C 0.2436(3) 0.0139(5) 0.5712(4) 0.198(5) Uani 1 1 d . . .
H33A H 0.2089 0.0091 0.5607 0.238 Uiso 1 1 calc R . .
H33B H 0.2571 0.0412 0.5944 0.238 Uiso 1 1 calc R . .
C34 C 0.3465(3) 0.3522(3) 0.3167(3) 0.139(2) Uani 1 1 d . . .
H34A H 0.3417 0.3512 0.2851 0.167 Uiso 1 1 calc R . .
H34B H 0.3762 0.3883 0.3247 0.167 Uiso 1 1 calc R . .
C36 C 0.2937(4) 0.3409(4) 0.3396(4) 0.177(4) Uani 1 1 d . . .
H36A H 0.2774 0.3590 0.3236 0.212 Uiso 1 1 calc R . .
H36B H 0.2679 0.3018 0.3391 0.212 Uiso 1 1 calc R . .
C37 C 0.6397(6) 0.27589(19) 0.1114(2) 0.266(8) Uani 1 1 d D . .
H37A H 0.6530 0.2746 0.0822 0.319 Uiso 1 1 calc R . .
H37B H 0.6005 0.2619 0.1093 0.319 Uiso 1 1 calc R . .
C38 C 0.52462(18) 0.3638(2) 0.62026(13) 0.193(5) Uani 1 1 d D . .
C39 C 0.4854(2) 0.31714(18) 0.60225(14) 0.238(7) Uani 1 1 d D . .
C40 C 0.4581(2) 0.3283(2) 0.56275(15) 0.1031(13) Uani 1 1 d D . .
C41 C 0.42048(19) 0.3453(2) 0.56332(16) 0.0962(11) Uani 1 1 d . . .
H41 H 0.4202 0.3653 0.5876 0.115 Uiso 1 1 calc R . .
C42 C 0.38358(19) 0.3352(2) 0.53130(18) 0.1036(13) Uani 1 1 d . . .
H42 H 0.3596 0.3488 0.5333 0.124 Uiso 1 1 calc R . .
C43 C 0.38187(19) 0.3038(2) 0.49502(18) 0.1078(14) Uani 1 1 d . . .
C44 C 0.4210(2) 0.2894(2) 0.48994(19) 0.1085(14) Uani 1 1 d . . .
H44 H 0.4234 0.2733 0.4639 0.130 Uiso 1 1 calc R . .
C45 C 0.4567(2) 0.2987(2) 0.52332(17) 0.0996(11) Uani 1 1 d . . .
H45 H 0.4811 0.2855 0.5208 0.120 Uiso 1 1 calc R . .
C46 C 0.4683(2) 0.26042(18) 0.62034(18) 0.1010(13) Uani 1 1 d . . .
C47 C 0.4114(2) 0.2317(2) 0.6273(2) 0.1073(14) Uani 1 1 d . . .
H47 H 0.3912 0.2494 0.6238 0.129 Uiso 1 1 calc R . .
C48 C 0.38683(17) 0.1797(2) 0.63867(18) 0.1019(13) Uani 1 1 d . . .
H48 H 0.3492 0.1611 0.6437 0.122 Uiso 1 1 calc R . .
C49 C 0.4163(2) 0.15074(18) 0.6435(2) 0.1070(14) Uani 1 1 d . . .
C50 C 0.4725(2) 0.1804(2) 0.63503(19) 0.1029(13) Uani 1 1 d . . .
H50 H 0.4934 0.1633 0.6371 0.123 Uiso 1 1 calc R . .
C51 C 0.49685(19) 0.2342(2) 0.62383(18) 0.1037(13) Uani 1 1 d . . .
H51 H 0.5344 0.2534 0.6184 0.124 Uiso 1 1 calc R . .
C52 C 0.5474(2) 0.3529(3) 0.66272(14) 0.1067(13) Uani 1 1 d D . .
C53 C 0.52394(18) 0.3402(2) 0.70354(18) 0.1100(15) Uani 1 1 d . . .
H53 H 0.4859 0.3235 0.7054 0.132 Uiso 1 1 calc R . .
C54 C 0.5538(3) 0.3508(3) 0.74279(19) 0.1207(16) Uani 1 1 d . . .
H54 H 0.5359 0.3377 0.7695 0.145 Uiso 1 1 calc R . .
C55 C 0.6096(2) 0.3809(2) 0.74071(19) 0.1087(14) Uani 1 1 d . . .
C56 C 0.6362(2) 0.3934(2) 0.70051(19) 0.1097(14) Uani 1 1 d . . .
H56 H 0.6742 0.4096 0.6992 0.132 Uiso 1 1 calc R . .
C57 C 0.6066(2) 0.3818(2) 0.66365(19) 0.1080(14) Uani 1 1 d . . .
H57 H 0.6253 0.3929 0.6370 0.130 Uiso 1 1 calc R . .
C58 C 0.5414(2) 0.41894(16) 0.6019(2) 0.1092(16) Uani 1 1 d . . .
C59 C 0.5351(2) 0.4543(2) 0.63248(16) 0.1010(12) Uani 1 1 d . . .
H59 H 0.5210 0.4413 0.6603 0.121 Uiso 1 1 calc R . .
C60 C 0.5490(2) 0.5046(2) 0.62177(18) 0.1048(14) Uani 1 1 d . . .
H60 H 0.5393 0.5250 0.6401 0.126 Uiso 1 1 calc R . .
C61 C 0.5783(2) 0.52841(18) 0.58266(18) 0.0996(13) Uani 1 1 d . . .
C62 C 0.58992(19) 0.49705(19) 0.55550(17) 0.0966(11) Uani 1 1 d . . .
H62 H 0.6122 0.5129 0.5311 0.116 Uiso 1 1 calc R . .
C63 C 0.5693(2) 0.44294(18) 0.56375(16) 0.0972(11) Uani 1 1 d . . .
H63 H 0.5740 0.4214 0.5430 0.117 Uiso 1 1 calc R . .
C64 C 0.3388(2) 0.2866(4) 0.4599(2) 0.142(2) Uani 1 1 d . . .
H64 H 0.3411 0.2689 0.4348 0.170 Uiso 1 1 calc R . .
C65 C 0.3906(2) 0.0930(2) 0.6589(2) 0.1146(15) Uani 1 1 d . . .
H65 H 0.4109 0.0752 0.6580 0.138 Uiso 1 1 calc R . .
C66 C 0.6431(4) 0.3989(5) 0.7807(3) 0.176(4) Uani 1 1 d . . .
H66 H 0.6810 0.4141 0.7791 0.212 Uiso 1 1 calc R . .
C68 C 0.2590(3) 0.2758(6) 0.4266(4) 0.209(5) Uani 1 1 d . . .
H68A H 0.2235 0.2464 0.4361 0.251 Uiso 1 1 calc R . .
H68B H 0.2716 0.2630 0.4020 0.251 Uiso 1 1 calc R . .
C69 C 0.5951(2) 0.5849(3) 0.5701(2) 0.129(2) Uani 1 1 d . . .
H69 H 0.6165 0.6000 0.5451 0.155 Uiso 1 1 calc R . .
C70 C 0.5987(3) 0.6693(3) 0.5758(3) 0.144(3) Uani 1 1 d . . .
H70A H 0.5676 0.6722 0.5657 0.172 Uiso 1 1 calc R . .
H70B H 0.6240 0.6777 0.5515 0.172 Uiso 1 1 calc R . .
C71 C 0.6275(3) 0.7088(3) 0.6147(4) 0.169(4) Uani 1 1 d . . .
H71A H 0.6258 0.7422 0.6108 0.203 Uiso 1 1 calc R . .
H71B H 0.6091 0.6917 0.6420 0.203 Uiso 1 1 calc R . .
C72 C 0.7023(6) 0.7301(4) 0.6592(4) 0.202(5) Uani 1 1 d . . .
H72A H 0.6853 0.7485 0.6738 0.243 Uiso 1 1 calc R . .
H72B H 0.7417 0.7548 0.6601 0.243 Uiso 1 1 calc R . .
C73 C 0.7216(4) 0.7642(3) 0.5889(3) 0.177(4) Uani 1 1 d . . .
H73A H 0.7369 0.7988 0.6046 0.213 Uiso 1 1 calc R . .
H73B H 0.7009 0.7661 0.5641 0.213 Uiso 1 1 calc R . .
C74 C 0.3157(3) 0.4169(3) 0.3875(4) 0.158(3) Uani 1 1 d . . .
H74A H 0.2822 0.4179 0.3931 0.190 Uiso 1 1 calc R . .
H74B H 0.3313 0.4360 0.3601 0.190 Uiso 1 1 calc R . .
C75 C 0.6404(5) 0.3652(5) 0.8894(4) 0.210(5) Uani 1 1 d . . .
H75A H 0.6486 0.3763 0.9199 0.252 Uiso 1 1 calc R . .
H75B H 0.6009 0.3431 0.8861 0.252 Uiso 1 1 calc R . .
C76 C 0.6648(5) 0.4201(5) 0.8572(3) 0.191(4) Uani 1 1 d . . .
H76A H 0.6650 0.4510 0.8716 0.229 Uiso 1 1 calc R . .
H76B H 0.7011 0.4310 0.8460 0.229 Uiso 1 1 calc R . .
C77 C 0.2562(3) 0.3319(5) 0.4132(5) 0.232(6) Uani 1 1 d . . .
H77A H 0.2220 0.3226 0.3985 0.279 Uiso 1 1 calc R . .
H77B H 0.2605 0.3542 0.4388 0.279 Uiso 1 1 calc R . .
C78 C 0.3230(4) 0.0118(3) 0.6866(3) 0.167(3) Uani 1 1 d . . .
H78A H 0.3145 0.0077 0.7178 0.201 Uiso 1 1 calc R . .
H78B H 0.3515 0.0026 0.6815 0.201 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
C28 N3 C32 111.2(7) . .
C75 N4 C75 112.9(5) 3_665 2_655
C75 N4 C75 112.9(5) 3_665 .
C75 N4 C75 112.9(5) 2_655 .
C66 N5 C76 108.4(9) . .
C72 N6 C71 108.1(8) . .
C72 N6 C73 113.8(8) . .
C73 N6 C71 115.1(8) . .
C69 N7 C70 115.4(5) . .
C64 N8 C68 115.4(8) . .
C37 N9 C37 111.1(5) 2_655 3_665
C37 N9 C37 111.1(5) . 2_655
C37 N9 C37 111.1(5) . 3_665
C27 N10 C31 122.8(11) . .
C29 N11 C33 112.6(8) . .
C30 N12 C34 117.7(5) . .
C36 N13 C74 112.5(8) . .
C36 N13 C77 116.4(7) . .
C77 N13 C74 101.4(8) . .
C65 N14 C78 115.1(6) . .
C2 C1 C9 112.4(5) . .
C2 C1 C15 112.9(5) . .
C15 C1 C9 134.0(5) . .
C1 C2 C3 119.0(5) . .
C1 C2 C21 113.7(5) . .
C3 C2 C21 127.3(5) . .
C4 C3 C2 112.2(5) . .
C4 C3 C8 114.0(5) . .
C8 C3 C2 132.1(5) . .
C3 C4 H4 116.9 . .
C5 C4 C3 126.2(6) . .
C5 C4 H4 116.9 . .
C4 C5 H5 120.9 . .
C4 C5 C6 118.1(6) . .
C6 C5 H5 120.9 . .
C5 C6 C7 118.1(6) . .
C5 C6 C27 125.2(7) . .
C7 C6 C27 116.6(6) . .
C6 C7 H7 121.5 . .
C8 C7 C6 117.0(6) . .
C8 C7 H7 121.5 . .
C3 C8 H8 116.8 . .
C7 C8 C3 126.4(6) . .
C7 C8 H8 116.8 . .
C10 C9 C1 125.9(4) . .
C10 C9 C14 119.8(5) . .
C14 C9 C1 105.5(4) . .
C9 C10 H10 118.6 . .
C9 C10 C11 122.8(5) . .
C11 C10 H10 118.6 . .
C10 C11 H11 121.3 . .
C10 C11 C12 117.4(4) . .
C12 C11 H11 121.3 . .
C11 C12 C28 123.1(5) . .
C13 C12 C11 119.9(4) . .
C13 C12 C28 117.0(5) . .
C12 C13 H13 120.3 . .
C12 C13 C14 119.5(4) . .
C14 C13 H13 120.3 . .
C9 C14 C13 120.1(4) . .
C9 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C16 C15 C1 106.9(4) . .
C20 C15 C1 129.9(5) . .
C20 C15 C16 115.8(4) . .
C15 C16 H16 120.9 . .
C17 C16 C15 118.2(4) . .
C17 C16 H16 120.9 . .
C16 C17 H17 119.2 . .
C18 C17 C16 121.5(5) . .
C18 C17 H17 119.2 . .
C17 C18 C19 122.9(5) . .
C17 C18 C29 123.9(6) . .
C19 C18 C29 113.1(6) . .
C18 C19 H19 122.1 . .
C20 C19 C18 115.8(5) . .
C20 C19 H19 122.1 . .
C15 C20 H20 117.8 . .
C19 C20 C15 124.5(4) . .
C19 C20 H20 117.8 . .
C22 C21 C2 127.0(4) . .
C22 C21 C26 121.5(4) . .
C26 C21 C2 106.6(4) . .
C21 C22 H22 120.9 . .
C21 C22 C23 118.1(4) . .
C23 C22 H22 120.9 . .
C22 C23 H23 117.0 . .
C22 C23 C24 126.0(4) . .
C24 C23 H23 117.0 . .
C23 C24 C30 126.7(5) . .
C25 C24 C23 115.7(4) . .
C25 C24 C30 117.6(5) . .
C24 C25 H25 119.6 . .
C24 C25 C26 120.8(4) . .
C26 C25 H25 119.6 . .
C21 C26 H26 121.1 . .
C25 C26 C21 117.8(4) . .
C25 C26 H26 121.1 . .
N10 C27 C6 117.4(9) . .
N10 C27 H27 121.3 . .
C6 C27 H27 121.3 . .
N3 C28 C12 116.2(6) . .
N3 C28 H28 121.9 . .
C12 C28 H28 121.9 . .
N11 C29 C18 114.9(7) . .
N11 C29 H29 122.5 . .
C18 C29 H29 122.5 . .
N12 C30 C24 123.0(5) . .
N12 C30 H30 118.5 . .
C24 C30 H30 118.5 . .
N10 C31 H31A 110.0 . .
N10 C31 H31B 110.0 . .
H31A C31 H31B 108.4 . .
C37 C31 N10 108.5(8) . .
C37 C31 H31A 110.0 . .
C37 C31 H31B 110.0 . .
N3 C32 H32A 110.7 . .
N3 C32 H32B 110.7 . .
N3 C32 C74 105.1(7) . 2_655
H32A C32 H32B 108.8 . .
C74 C32 H32A 110.7 2_655 .
C74 C32 H32B 110.7 2_655 .
N11 C33 H33A 110.4 . .
N11 C33 H33B 110.4 . .
N11 C33 C73 106.8(8) . 2_655
H33A C33 H33B 108.6 . .
C73 C33 H33A 110.4 2_655 .
C73 C33 H33B 110.4 2_655 .
N12 C34 H34A 110.1 . .
N12 C34 H34B 110.1 . .
N12 C34 C36 108.2(7) . .
H34A C34 H34B 108.4 . .
C36 C34 H34A 110.1 . .
C36 C34 H34B 110.1 . .
N13 C36 C34 112.4(6) . .
N13 C36 H36A 109.1 . .
N13 C36 H36B 109.1 . .
C34 C36 H36A 109.1 . .
C34 C36 H36B 109.1 . .
H36A C36 H36B 107.8 . .
N9 C37 C31 113.8(11) . .
N9 C37 H37A 108.8 . .
N9 C37 H37B 108.8 . .
C31 C37 H37A 108.8 . .
C31 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C39 C38 C52 111.7(4) . .
C39 C38 C58 123.1(5) . .
C58 C38 C52 125.2(5) . .
C38 C39 C40 111.7(4) . .
C38 C39 C46 123.6(5) . .
C46 C39 C40 124.7(5) . .
C41 C40 C39 128.0(5) . .
C41 C40 C45 114.2(4) . .
C45 C40 C39 113.6(4) . .
C40 C41 H41 117.7 . .
C42 C41 C40 124.7(5) . .
C42 C41 H41 117.7 . .
C41 C42 H42 120.5 . .
C41 C42 C43 119.0(4) . .
C43 C42 H42 120.5 . .
C42 C43 C64 122.2(5) . .
C44 C43 C42 120.0(4) . .
C44 C43 C64 117.7(6) . .
C43 C44 H44 120.4 . .
C45 C44 C43 119.2(5) . .
C45 C44 H44 120.4 . .
C40 C45 H45 118.8 . .
C44 C45 C40 122.3(4) . .
C44 C45 H45 118.8 . .
C47 C46 C39 109.2(4) . .
C51 C46 C39 130.2(4) . .
C51 C46 C47 119.8(4) . .
C46 C47 H47 120.2 . .
C48 C47 C46 119.6(4) . .
C48 C47 H47 120.2 . .
C47 C48 H48 119.1 . .
C47 C48 C49 121.9(4) . .
C49 C48 H48 119.1 . .
C48 C49 C65 123.4(5) . .
C50 C49 C48 116.5(4) . .
C50 C49 C65 120.1(5) . .
C49 C50 H50 119.9 . .
C51 C50 C49 120.3(4) . .
C51 C50 H50 119.9 . .
C46 C51 C50 121.8(4) . .
C46 C51 H51 119.1 . .
C50 C51 H51 119.1 . .
C53 C52 C38 128.2(5) . .
C53 C52 C57 113.6(4) . .
C57 C52 C38 112.5(4) . .
C52 C53 H53 118.0 . .
C52 C53 C54 123.9(5) . .
C54 C53 H53 118.0 . .
C53 C54 H54 120.9 . .
C55 C54 C53 118.2(5) . .
C55 C54 H54 120.9 . .
C54 C55 C56 120.5(5) . .
C54 C55 C66 121.2(7) . .
C56 C55 C66 118.3(7) . .
C55 C56 H56 120.4 . .
C57 C56 C55 119.3(5) . .
C57 C56 H56 120.4 . .
C52 C57 H57 118.1 . .
C56 C57 C52 123.8(5) . .
C56 C57 H57 118.1 . .
C59 C58 C38 113.3(5) . .
C63 C58 C38 129.5(4) . .
C63 C58 C59 116.4(4) . .
C58 C59 H59 119.5 . .
C60 C59 C58 121.0(4) . .
C60 C59 H59 119.5 . .
C59 C60 H60 119.7 . .
C59 C60 C61 120.7(4) . .
C61 C60 H60 119.7 . .
C60 C61 C69 121.9(4) . .
C62 C61 C60 118.5(4) . .
C62 C61 C69 119.5(5) . .
C61 C62 H62 119.7 . .
C63 C62 C61 120.6(4) . .
C63 C62 H62 119.7 . .
C58 C63 H63 119.1 . .
C62 C63 C58 121.8(4) . .
C62 C63 H63 119.1 . .
N8 C64 C43 120.3(7) . .
N8 C64 H64 119.9 . .
C43 C64 H64 119.9 . .
N14 C65 C49 122.2(6) . .
N14 C65 H65 118.9 . .
C49 C65 H65 118.9 . .
N5 C66 C55 119.2(9) . .
N5 C66 H66 120.4 . .
C55 C66 H66 120.4 . .
N8 C68 H68A 111.2 . .
N8 C68 H68B 111.2 . .
N8 C68 C77 102.9(9) . .
H68A C68 H68B 109.1 . .
C77 C68 H68A 111.2 . .
C77 C68 H68B 111.2 . .
N7 C69 C61 121.1(5) . .
N7 C69 H69 119.4 . .
C61 C69 H69 119.4 . .
N7 C70 H70A 110.6 . .
N7 C70 H70B 110.6 . .
N7 C70 C71 105.5(7) . .
H70A C70 H70B 108.8 . .
C71 C70 H70A 110.6 . .
C71 C70 H70B 110.6 . .
N6 C71 C70 108.8(5) . .
N6 C71 H71A 109.9 . .
N6 C71 H71B 109.9 . .
C70 C71 H71A 109.9 . .
C70 C71 H71B 109.9 . .
H71A C71 H71B 108.3 . .
N6 C72 H72A 108.1 . .
N6 C72 H72B 108.1 . .
N6 C72 C78 116.7(7) . 3_665
H72A C72 H72B 107.3 . .
C78 C72 H72A 108.1 3_665 .
C78 C72 H72B 108.1 3_665 .
N6 C73 C33 113.0(8) . 3_665
N6 C73 H73A 109.0 . .
N6 C73 H73B 109.0 . .
C33 C73 H73A 109.0 3_665 .
C33 C73 H73B 109.0 3_665 .
H73A C73 H73B 107.8 . .
N13 C74 C32 110.9(6) . 3_665
N13 C74 H74A 109.5 . .
N13 C74 H74B 109.5 . .
C32 C74 H74A 109.5 3_665 .
C32 C74 H74B 109.5 3_665 .
H74A C74 H74B 108.0 . .
N4 C75 H75A 110.1 . .
N4 C75 H75B 110.1 . .
N4 C75 C76 107.8(8) . .
H75A C75 H75B 108.5 . .
C76 C75 H75A 110.1 . .
C76 C75 H75B 110.1 . .
N5 C76 C75 96.5(10) . .
N5 C76 H76A 112.4 . .
N5 C76 H76B 112.4 . .
C75 C76 H76A 112.4 . .
C75 C76 H76B 112.4 . .
H76A C76 H76B 110.0 . .
N13 C77 C68 101.5(8) . .
N13 C77 H77A 111.5 . .
N13 C77 H77B 111.5 . .
C68 C77 H77A 111.5 . .
C68 C77 H77B 111.5 . .
H77A C77 H77B 109.3 . .
N14 C78 C72 108.5(7) . 2_655
N14 C78 H78A 110.0 . .
N14 C78 H78B 110.0 . .
C72 C78 H78A 110.0 2_655 .
C72 C78 H78B 110.0 2_655 .
H78A C78 H78B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N3 C28 1.301(9) .
N3 C32 1.539(9) .
N4 C75 1.474(15) 3_665
N4 C75 1.474(15) 2_655
N4 C75 1.474(14) .
N5 C66 1.354(13) .
N5 C76 1.605(12) .
N6 C71 1.500(11) .
N6 C72 1.358(14) .
N6 C73 1.382(10) .
N7 C69 1.284(8) .
N7 C70 1.470(8) .
N8 C64 1.236(10) .
N8 C68 1.526(10) .
N9 C37 1.4697(13) .
N9 C37 1.4698(13) 2_655
N9 C37 1.4698(13) 3_665
N10 C27 1.233(12) .
N10 C31 1.547(11) .
N11 C29 1.267(10) .
N11 C33 1.459(9) .
N12 C30 1.313(8) .
N12 C34 1.382(8) .
N13 C36 1.411(13) .
N13 C74 1.472(10) .
N13 C77 1.452(15) .
N14 C65 1.272(8) .
N14 C78 1.428(8) .
C1 C2 1.3389(13) .
C1 C9 1.552(7) .
C1 C15 1.5398(13) .
C2 C3 1.5401(13) .
C2 C21 1.621(8) .
C3 C4 1.379(9) .
C3 C8 1.390(8) .
C4 H4 0.9300 .
C4 C5 1.316(8) .
C5 H5 0.9300 .
C5 C6 1.417(9) .
C6 C7 1.467(10) .
C6 C27 1.531(9) .
C7 H7 0.9300 .
C7 C8 1.305(8) .
C8 H8 0.9300 .
C9 C10 1.349(7) .
C9 C14 1.369(8) .
C10 H10 0.9300 .
C10 C11 1.400(7) .
C11 H11 0.9300 .
C11 C12 1.422(7) .
C12 C13 1.377(7) .
C12 C28 1.474(7) .
C13 H13 0.9300 .
C13 C14 1.421(8) .
C14 H14 0.9300 .
C15 C16 1.435(7) .
C15 C20 1.397(7) .
C16 H16 0.9300 .
C16 C17 1.355(8) .
C17 H17 0.9300 .
C17 C18 1.335(8) .
C18 C19 1.378(9) .
C18 C29 1.576(8) .
C19 H19 0.9300 .
C19 C20 1.345(8) .
C20 H20 0.9300 .
C21 C22 1.310(7) .
C21 C26 1.449(7) .
C22 H22 0.9300 .
C22 C23 1.367(8) .
C23 H23 0.9300 .
C23 C24 1.393(7) .
C24 C25 1.381(7) .
C24 C30 1.440(8) .
C25 H25 0.9300 .
C25 C26 1.418(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C37 1.509(17) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C74 1.604(12) 2_655
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C73 1.584(13) 2_655
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 C36 1.521(14) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.3394(13) .
C38 C52 1.5405(13) .
C38 C58 1.484(7) .
C39 C40 1.5406(13) .
C39 C46 1.521(6) .
C40 C41 1.360(7) .
C40 C45 1.451(7) .
C41 H41 0.9300 .
C41 C42 1.346(7) .
C42 H42 0.9300 .
C42 C43 1.399(8) .
C43 C44 1.359(8) .
C43 C64 1.503(7) .
C44 H44 0.9300 .
C44 C45 1.358(8) .
C45 H45 0.9300 .
C46 C47 1.402(7) .
C46 C51 1.337(7) .
C47 H47 0.9300 .
C47 C48 1.315(7) .
C48 H48 0.9300 .
C48 C49 1.430(7) .
C49 C50 1.393(8) .
C49 C65 1.485(7) .
C50 H50 0.9300 .
C50 C51 1.355(7) .
C51 H51 0.9300 .
C52 C53 1.368(7) .
C52 C57 1.442(7) .
C53 H53 0.9300 .
C53 C54 1.403(8) .
C54 H54 0.9300 .
C54 C55 1.364(8) .
C55 C56 1.384(8) .
C55 C66 1.466(8) .
C56 H56 0.9300 .
C56 C57 1.336(8) .
C57 H57 0.9300 .
C58 C59 1.437(7) .
C58 C63 1.375(7) .
C59 H59 0.9300 .
C59 C60 1.307(7) .
C60 H60 0.9300 .
C60 C61 1.412(7) .
C61 C62 1.362(7) .
C61 C69 1.464(7) .
C62 H62 0.9300 .
C62 C63 1.353(7) .
C63 H63 0.9300 .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 H66 0.9300 .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C68 C77 1.670(17) .
C69 H69 0.9300 .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C70 C71 1.548(13) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C72 C78 1.581(14) 3_665
C73 C33 1.584(13) 3_665
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 C32 1.604(12) 3_665
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C75 C76 1.658(16) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C72 1.581(14) 2_655
C78 H78A 0.9700 .
C78 H78B 0.9700 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 0.168 278.3 120.1
2 -0.820 -0.607 0.270 8480.0 2213.9
3 0.333 0.667 0.835 278.3 120.1
4 0.667 0.333 0.502 278.3 120.1
