#------------------------------------------------------------------------------
#$Date: 2017-12-04 11:00:48 +0200 (Mon, 04 Dec 2017) $
#$Revision: 203937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/83/1548374.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_1548374
loop_
_publ_author_name
'Xinchang Wang'
'Yu Wang'
'Huayan Yang'
'Hongxun Fang'
'Ruixue Chen'
'Yibin Sun'
'Nanfeng Zheng'
'Kai Tan'
'Xin Lu'
'Zhongqun Tian'
'Xiaoyu Cao'
_publ_section_title
;
 Assembled molecular face-rotating polyhedra to transfer chirality from
 two to three dimensions
;
_journal_name_full               'Nature Communications'
_journal_page_first              12469
_journal_paper_doi               10.1038/ncomms12469
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C252 H324 N12'
_chemical_formula_sum            'C252 H324 N12'
_chemical_formula_weight         3521.21
_chemical_melting_point          ?
_chemical_name_common            (CCCA)-3
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   23.2072(6)
_cell_length_b                   23.2072(6)
_cell_length_c                   52.1786(11)
_cell_measurement_reflns_used    7656
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      63.0010
_cell_measurement_theta_min      4.0200
_cell_volume                     24337.1(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_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_temperature      100.15
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cuat zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            16439
_diffrn_reflns_point_group_measured_fraction_full 0.501
_diffrn_reflns_point_group_measured_fraction_max 0.590
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.166
_diffrn_reflns_theta_min         3.809
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    0.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   'Not measured'
_exptl_transmission_factor_min   'Not measured'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.7(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         9834
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0646
_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)+(0.1379P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.186
_reflns_Friedel_fraction_full    0.157
_reflns_Friedel_fraction_max     0.185
_reflns_number_gt                7008
_reflns_number_total             9834
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms12469-s6.cif
_cod_data_source_block           (CCCA)-3
_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 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        24337.1(13)
_cod_database_code               1548374
_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   0.927
_shelx_estimated_absorpt_t_min   0.887
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C022
 1.54 with sigma of 0.02
 C01V-C01E
 1.54 with sigma of 0.02
 C01Y-C01V
 1.54 with sigma of 0.02
 C19-C01Y
 1.54 with sigma of 0.02
 C19-C15
 1.54 with sigma of 0.02
 C9-C7
 1.54 with sigma of 0.02
 C6-C021
 1.54 with sigma of 0.02
 C7-C6
 1.54 with sigma of 0.02
 C27-C0
 1.54 with sigma of 0.02
 C27-C01W
 2.55 with sigma of 0.02
 C12-C01Z
 1.54 with sigma of 0.02
 C0AA-C026
 1.54 with sigma of 0.02
 C27-C0
 1.54 with sigma of 0.02
 C46-C12
 1.54 with sigma of 0.02
 C20A-C1AA
 1.54 with sigma of 0.02
 C4-C20
 1.54 with sigma of 0.02
 C1AB-C20
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C006, C00B, C00J, C00L, C01C, C01L
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C011, C01J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01F, C01M
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01V, C01Y, C15, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01T, C01W, C0, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C46, C12, C01Z, C01H
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C022, C4, C20, C20A, C1AA, C1AB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C006 \\sim C00B \\sim C00J \\sim C00L \\sim C01C \\sim C01L: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C011 \\sim C01J: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C01F \\sim C01M: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C01S \\sim C020 \\sim C026 \\sim C0AA: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C01V \\sim C01Y \\sim C15 \\sim C19: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C021 \\sim C6 \\sim C7 \\sim C9: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C01W \\sim C0 \\sim C27: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C46 \\sim C12 \\sim C01Z \\sim C01H: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C022 \\sim C4 \\sim C20 \\sim C20A \\sim C1AA \\sim C1AB: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C20) = Uanis(C20A)
Uanis(C1AA) = Uanis(C1AB)
5. Others
 Sof(H4BD)=Sof(H4BE)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(H1AD)=1-FVAR(1)
 Sof(H4AB)=Sof(H4AC)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C1AB)=Sof(H1AE)=
 Sof(H1AF)=Sof(H1AG)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C005(H005), C00B(H00F), C00E(H00G), C00L(H00M)
6.b Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C009(H00C,H00D), C00J(H00J,H00K), C00V(H00N,H00P), C00Y(H00Q,
 H00R), C014(H01A,H01B), C015(H01C,H01D), C016(H01E,H01F), C01B(H01G,H01H),
 C01C(H01I,H01J), C01H(H01L,H01M), C01I(H01N,H01O), C01L(H01P,H01Q), C01O(H01U,
 H01V), C01Q(H01X,H01Y), C01S(H01,HB), C01T(H0AA,HC), C01V(H2AA,HD), C01W(H3AA,
 HE), C01Y(H5AA,HF), C01Z(H6AA,HG), C020(H02A,H02B), C021(H02C,H02D), C022(H02E,
 H02F), C026(H02G,H02H), C4(H4AB,H4AC), C4(H4BD,H4BE), C6(H6A,H6B), C7(H7A,H7B),
  C20(H20A,H20B), C12(H12A,H12B), C0(H0A,H0B), C20A(H20C,H20D), C19(H19A,H19B)
6.c Me refined with riding coordinates:
 C01N(H01R,H01S,H01T), C01R(H01Z,H,HA), C9(H9A,H9B,H9C), C0AA(H0AB,H0AC,H0AD),
 C1AA(H1AB,H1AC,H1AD), C1AB(H1AE,H1AF,H1AG), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C), C46(H46A,H46B,H46C)
6.d Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00E), C00F(H00H), C00I(H00I), C00K(H00L), C00O(H00O),
 C00S(H00S), C00W(H00W), C00X(H00X), C010(H010), C013(H013), C018(H018),
 C01G(H01K), C01P(H01W), C01U(H1AA), C01X(H4AA)
;
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N -0.71668(14) -1.03367(14) -0.62569(7) 0.0657(8) Uani 1 1 d . . . . .
N002 N -0.62489(15) -1.08007(18) -0.63302(6) 0.0750(9) Uani 1 1 d . . . . .
N003 N -0.69475(16) -0.71133(15) -0.38163(6) 0.0675(8) Uani 1 1 d . . . . .
N004 N -0.77324(19) -0.7169(2) -0.42516(7) 0.0839(10) Uani 1 1 d . . . . .
C005 C -0.73860(17) -1.10238(18) -0.63431(7) 0.0615(8) Uani 1 1 d . . . . .
H005 H -0.7503 -1.1324 -0.6191 0.074 Uiso 1 1 calc R . . . .
C006 C -0.7872(2) -0.7402(2) -0.35301(8) 0.0792(9) Uani 1 1 d . U . . .
H00A H -0.7669 -0.6932 -0.3476 0.095 Uiso 1 1 calc R . . . .
H00B H -0.7711 -0.7628 -0.3414 0.095 Uiso 1 1 calc R . . . .
C007 C -0.6531(2) -0.84274(19) -0.59087(7) 0.0702(10) Uani 1 1 d . . . . .
C008 C -0.7238(2) -1.02762(19) -0.60254(8) 0.0718(10) Uani 1 1 d . . . . .
H008 H -0.7421 -1.0662 -0.5920 0.086 Uiso 1 1 calc R . . . .
C009 C -0.79964(17) -1.1262(2) -0.65164(9) 0.0762(10) Uani 1 1 d . . . . .
H00C H -0.8358 -1.1249 -0.6420 0.091 Uiso 1 1 calc R . . . .
H00D H -0.7881 -1.0961 -0.6666 0.091 Uiso 1 1 calc R . . . .
C00A C -0.6683(2) -0.90292(17) -0.60322(8) 0.0702(9) Uani 1 1 d . . . . .
H00E H -0.6533 -0.9023 -0.6202 0.084 Uiso 1 1 calc R . . . .
C00B C -0.76604(18) -0.74334(19) -0.38044(8) 0.0673(8) Uani 1 1 d . U . . .
H00F H -0.7853 -0.7911 -0.3855 0.081 Uiso 1 1 calc R . . . .
C00C C -0.7050(2) -0.9624(2) -0.59051(9) 0.0829(12) Uani 1 1 d . . . . .
C00D C -0.59790(18) -0.7238(2) -0.38701(7) 0.0689(9) Uani 1 1 d . . . . .
C00E C -0.68361(17) -1.1040(2) -0.64967(7) 0.0665(9) Uani 1 1 d . . . . .
H00G H -0.6721 -1.0737 -0.6648 0.080 Uiso 1 1 calc R . . . .
C00F C -0.57448(19) -1.0250(2) -0.63875(7) 0.0727(10) Uani 1 1 d . . . . .
H00H H -0.5772 -1.0014 -0.6531 0.087 Uiso 1 1 calc R . . . .
C00G C -0.5519(2) -0.6087(2) -0.59876(8) 0.0795(11) Uani 1 1 d . . . . .
C00H C -0.3264(2) -0.6032(2) -0.38759(9) 0.0831(11) Uani 1 1 d . . . . .
C00I C -0.5196(3) -0.6052(2) -0.62124(8) 0.0936(14) Uani 1 1 d . . . . .
H00I H -0.5196 -0.6434 -0.6278 0.112 Uiso 1 1 calc R . . . .
C00J C -0.8628(2) -0.7737(3) -0.35106(10) 0.0976(12) Uani 1 1 d . U . . .
H00J H -0.8757 -0.7698 -0.3333 0.117 Uiso 1 1 calc R . . . .
H00K H -0.8833 -0.8215 -0.3553 0.117 Uiso 1 1 calc R . . . .
C00K C -0.5728(2) -0.7653(2) -0.38638(8) 0.0758(10) Uani 1 1 d . . . . .
H00L H -0.6021 -0.8121 -0.3855 0.091 Uiso 1 1 calc R . . . .
C00L C -0.7910(2) -0.7106(2) -0.39864(9) 0.0812(10) Uani 1 1 d . U . . .
H00M H -0.7701 -0.6623 -0.3942 0.097 Uiso 1 1 calc R . . . .
C00M C -0.6732(2) -0.8433(2) -0.56654(8) 0.0811(12) Uani 1 1 d . . . . .
C00N C -0.5467(3) -0.5501(2) -0.58823(9) 0.0912(13) Uani 1 1 d . . . . .
C00O C -0.66959(17) -0.74968(18) -0.38606(6) 0.0607(8) Uani 1 1 d . . . . .
H00O H -0.6989 -0.7959 -0.3888 0.073 Uiso 1 1 calc R . . . .
C00P C -0.4839(2) -0.4879(2) -0.62435(9) 0.0846(12) Uani 1 1 d . . . . .
C00Q C -0.3898(2) -0.6595(2) -0.38779(8) 0.0772(11) Uani 1 1 d . . . . .
C00R C -0.5025(2) -0.73928(18) -0.38703(10) 0.0808(11) Uani 1 1 d . . . . .
C00S C -0.5522(2) -0.6551(2) -0.38741(9) 0.0812(11) Uani 1 1 d . . . . .
H00S H -0.5695 -0.6257 -0.3878 0.097 Uiso 1 1 calc R . . . .
C00T C -0.4618(2) -0.6723(2) -0.38705(8) 0.0764(10) Uani 1 1 d . . . . .
C00U C -0.4692(2) -0.7803(2) -0.38644(10) 0.0880(12) Uani 1 1 d . . . . .
C00V C -0.7067(2) -1.1740(2) -0.65900(9) 0.0774(10) Uani 1 1 d . . . . .
H00N H -0.7164 -1.2039 -0.6441 0.093 Uiso 1 1 calc R . . . .
H00P H -0.6708 -1.1744 -0.6691 0.093 Uiso 1 1 calc R . . . .
C00W C -0.4872(3) -0.5456(2) -0.63415(9) 0.0919(13) Uani 1 1 d . . . . .
H00W H -0.4666 -0.5435 -0.6501 0.110 Uiso 1 1 calc R . . . .
C00X C -0.4860(2) -0.6282(2) -0.38731(10) 0.0843(12) Uani 1 1 d . . . . .
H00X H -0.4570 -0.5814 -0.3874 0.101 Uiso 1 1 calc R . . . .
C00Y C -0.8232(2) -1.1958(2) -0.66075(9) 0.0819(11) Uani 1 1 d . . . . .
H00Q H -0.8628 -1.2106 -0.6718 0.098 Uiso 1 1 calc R . . . .
H00R H -0.8364 -1.2262 -0.6458 0.098 Uiso 1 1 calc R . . . .
C00Z C -0.6649(2) -0.7439(2) -0.53819(7) 0.0733(10) Uani 1 1 d . . . . .
C010 C -0.5127(3) -0.4900(2) -0.60190(10) 0.0903(13) Uani 1 1 d . . . . .
H010 H -0.5102 -0.4507 -0.5952 0.108 Uiso 1 1 calc R . . . .
C011 C -0.6143(2) -0.7317(2) -0.57984(8) 0.0763(10) Uani 1 1 d . U . . .
C012 C -0.7162(3) -0.6630(3) -0.46407(10) 0.1083(17) Uani 1 1 d . . . . .
C013 C -0.7376(3) -0.6627(3) -0.43840(11) 0.1005(15) Uani 1 1 d . . . . .
H013 H -0.7252 -0.6211 -0.4306 0.121 Uiso 1 1 calc R . . . .
C014 C -0.4772(3) -0.8302(3) -0.31463(13) 0.1078(17) Uani 1 1 d . . . . .
H01A H -0.5261 -0.8584 -0.3133 0.129 Uiso 1 1 calc R . . . .
H01B H -0.4588 -0.8601 -0.3173 0.129 Uiso 1 1 calc R . . . .
C015 C -0.7693(2) -1.1994(2) -0.67558(9) 0.0876(12) Uani 1 1 d . . . . .
H01C H -0.7587 -1.1721 -0.6913 0.105 Uiso 1 1 calc R . . . .
H01D H -0.7851 -1.2460 -0.6808 0.105 Uiso 1 1 calc R . . . .
C016 C -0.7368(3) -0.7753(3) -0.65066(10) 0.1062(16) Uani 1 1 d . . . . .
H01E H -0.7308 -0.8025 -0.6639 0.127 Uiso 1 1 calc R . . . .
H01F H -0.7103 -0.7282 -0.6561 0.127 Uiso 1 1 calc R . . . .
C017 C -0.6997(2) -0.7198(2) -0.49996(7) 0.0797(11) Uani 1 1 d . . . . .
C018 C -0.7255(3) -0.7217(3) -0.47519(10) 0.0970(14) Uani 1 1 d . . . . .
H018 H -0.7489 -0.7626 -0.4662 0.116 Uiso 1 1 calc R . . . .
C019 C -0.6516(3) -0.7720(2) -0.55949(9) 0.0845(12) Uani 1 1 d . . . . .
C01A C -0.6631(3) -0.6605(2) -0.51280(11) 0.1026(16) Uani 1 1 d . . . . .
C01B C -0.4870(2) -0.8227(2) -0.36182(11) 0.0860(13) Uani 1 1 d . . . . .
H01G H -0.5361 -0.8494 -0.3606 0.103 Uiso 1 1 calc R . . . .
H01H H -0.4704 -0.8544 -0.3637 0.103 Uiso 1 1 calc R . . . .
C01C C -0.8880(3) -0.7399(4) -0.36982(11) 0.1110(16) Uani 1 1 d . U . . .
H01I H -0.9371 -0.7625 -0.3690 0.133 Uiso 1 1 calc R . . . .
H01J H -0.8702 -0.6929 -0.3647 0.133 Uiso 1 1 calc R . . . .
C01D C -0.6094(2) -0.77463(19) -0.60205(8) 0.0780(11) Uani 1 1 d . . . . .
C01E C -0.7042(3) -0.7792(2) -0.51411(8) 0.0928(14) Uani 1 1 d D . . . .
C01F C -0.6044(2) -0.6363(2) -0.55891(8) 0.0815(11) Uani 1 1 d . U . . .
C01G C -0.7248(3) -0.9618(2) -0.56615(11) 0.1078(17) Uani 1 1 d . . . . .
H01K H -0.7502 -1.0030 -0.5575 0.129 Uiso 1 1 calc R . . . .
C01H C -0.4905(3) -0.8238(3) -0.41060(12) 0.1034(13) Uani 1 1 d . U . . .
H01L H -0.4678 -0.8503 -0.4108 0.124 Uiso 1 1 calc R . . . .
H01M H -0.5390 -0.8553 -0.4097 0.124 Uiso 1 1 calc R . . . .
C01I C -0.4613(3) -0.7869(3) -0.33736(12) 0.1067(16) Uani 1 1 d . . . . .
H01N H -0.4799 -0.7570 -0.3348 0.128 Uiso 1 1 calc R . . . .
H01O H -0.4124 -0.7586 -0.3387 0.128 Uiso 1 1 calc R . . . .
C01J C -0.5912(2) -0.6646(2) -0.57931(7) 0.0803(11) Uani 1 1 d . U . . .
C01K C -0.5799(4) -0.5621(2) -0.56254(10) 0.1101(19) Uani 1 1 d . . . . .
C01L C -0.8666(2) -0.7424(3) -0.39694(10) 0.1032(14) Uani 1 1 d . U . . .
H01P H -0.8815 -0.7186 -0.4085 0.124 Uiso 1 1 calc R . . . .
H01Q H -0.8877 -0.7893 -0.4027 0.124 Uiso 1 1 calc R . . . .
C01M C -0.6400(2) -0.6738(2) -0.53823(7) 0.0827(11) Uani 1 1 d . U . . .
C01N C -0.8081(3) -0.7941(3) -0.65038(12) 0.1186(19) Uani 1 1 d . . . . .
H01R H -0.8212 -0.7873 -0.6675 0.178 Uiso 1 1 calc R . . . .
H01S H -0.8147 -0.7663 -0.6379 0.178 Uiso 1 1 calc R . . . .
H01T H -0.8353 -0.8410 -0.6455 0.178 Uiso 1 1 calc R . . . .
C01O C -0.7088(3) -0.7831(3) -0.62623(10) 0.1019(15) Uani 1 1 d . . . . .
H01U H -0.7371 -0.8293 -0.6201 0.122 Uiso 1 1 calc R . . . .
H01V H -0.7114 -0.7532 -0.6133 0.122 Uiso 1 1 calc R . . . .
C01P C -0.7099(3) -0.9039(2) -0.55339(10) 0.114(2) Uani 1 1 d . . . . .
H01W H -0.7239 -0.9050 -0.5362 0.137 Uiso 1 1 calc R . . . .
C01Q C -0.6381(2) -0.7686(2) -0.62758(8) 0.0822(12) Uani 1 1 d . . . . .
H01X H -0.6100 -0.7229 -0.6342 0.099 Uiso 1 1 calc R . . . .
H01Y H -0.6358 -0.7995 -0.6400 0.099 Uiso 1 1 calc R . . . .
C01R C -0.4519(5) -0.7954(5) -0.29026(19) 0.162(3) Uani 1 1 d . . . . .
H01Z H -0.4724 -0.7682 -0.2867 0.242 Uiso 1 1 calc R . . . .
H H -0.4035 -0.7667 -0.2913 0.242 Uiso 1 1 calc R . . . .
HA H -0.4629 -0.8280 -0.2765 0.242 Uiso 1 1 calc R . . . .
C01S C -0.5377(3) -0.7626(2) -0.60486(11) 0.1004(16) Uani 1 1 d . U . . .
H01 H -0.5383 -0.7933 -0.6182 0.120 Uiso 1 1 calc R . . . .
HB H -0.5090 -0.7167 -0.6113 0.120 Uiso 1 1 calc R . . . .
C01T C -0.5292(5) -0.5195(3) -0.54306(12) 0.142(2) Uani 1 1 d . U . . .
H0AA H -0.5130 -0.4724 -0.5475 0.170 Uiso 1 1 calc R . . . .
HC H -0.5519 -0.5278 -0.5263 0.170 Uiso 1 1 calc R . . . .
C01U C -0.6574(5) -0.6023(3) -0.50191(13) 0.163(4) Uani 1 1 d . . . . .
H1AA H -0.6367 -0.5614 -0.5111 0.195 Uiso 1 1 calc R . . . .
C01V C -0.6657(4) -0.8058(3) -0.49709(11) 0.138(2) Uani 1 1 d D U . . .
H2AA H -0.6883 -0.8194 -0.4803 0.166 Uiso 1 1 calc R . . . .
HD H -0.6703 -0.8462 -0.5054 0.166 Uiso 1 1 calc R . . . .
C01W C -0.4765(7) -0.5271(5) -0.5401(2) 0.192(4) Uani 1 1 d D U . . .
H3AA H -0.4560 -0.5239 -0.5571 0.231 Uiso 1 1 calc R . . . .
HE H -0.4912 -0.5720 -0.5331 0.231 Uiso 1 1 calc R . . . .
C01X C -0.6816(5) -0.6058(3) -0.47861(13) 0.150(3) Uani 1 1 d . . . . .
H4AA H -0.6746 -0.5654 -0.4712 0.180 Uiso 1 1 calc R . . . .
C01Y C -0.5904(6) -0.7574(8) -0.4921(2) 0.234(5) Uani 1 1 d D U . . .
H5AA H -0.5894 -0.7222 -0.4811 0.281 Uiso 1 1 calc R . . . .
HF H -0.5768 -0.7830 -0.4809 0.281 Uiso 1 1 calc R . . . .
C01Z C -0.4753(5) -0.7855(5) -0.43493(14) 0.162(3) Uani 1 1 d D U . . .
H6AA H -0.4276 -0.7515 -0.4358 0.195 Uiso 1 1 calc R . . A .
HG H -0.5020 -0.7631 -0.4363 0.195 Uiso 1 1 calc R . . A .
C020 C -0.5065(3) -0.7708(4) -0.58200(16) 0.131(2) Uani 1 1 d . U . . .
H02A H -0.5371 -0.8152 -0.5746 0.157 Uiso 1 1 calc R . . . .
H02B H -0.5020 -0.7372 -0.5693 0.157 Uiso 1 1 calc R . . . .
C021 C -0.7758(4) -0.8289(4) -0.51777(19) 0.180(5) Uani 1 1 d D U . . .
H02C H -0.7989 -0.8351 -0.5012 0.216 Uiso 1 1 calc R . . . .
H02D H -0.7795 -0.8720 -0.5224 0.216 Uiso 1 1 calc R . . . .
C022 C -0.6364(4) -0.5462(3) -0.56411(16) 0.150(2) Uani 1 1 d D U . . .
H02E H -0.6167 -0.4974 -0.5655 0.180 Uiso 1 1 calc R . . . .
H02F H -0.6620 -0.5604 -0.5479 0.180 Uiso 1 1 calc R . . . .
C026 C -0.4370(5) -0.7648(7) -0.5854(3) 0.219(5) Uani 1 1 d D U . . .
H02G H -0.4062 -0.7211 -0.5931 0.263 Uiso 1 1 calc R . . . .
H02H H -0.4413 -0.7997 -0.5974 0.263 Uiso 1 1 calc R . . . .
C4 C -0.6860(5) -0.5800(5) -0.5871(2) 0.192(3) Uani 1 1 d D U . . .
H4AB H -0.7249 -0.6223 -0.5814 0.231 Uiso 0.422(10) 1 calc R . P B 1
H4AC H -0.6636 -0.5898 -0.6012 0.231 Uiso 0.422(10) 1 calc R . P B 1
H4BD H -0.6897 -0.6235 -0.5909 0.231 Uiso 0.578(10) 1 calc R . P B 2
H4BE H -0.6679 -0.5517 -0.6026 0.231 Uiso 0.578(10) 1 calc R . P B 2
C6 C -0.8115(5) -0.8121(8) -0.5377(2) 0.257(8) Uani 1 1 d D U . . .
H6A H -0.7887 -0.8022 -0.5545 0.309 Uiso 1 1 calc R . . . .
H6B H -0.8173 -0.7743 -0.5324 0.309 Uiso 1 1 calc R . . . .
C7 C -0.8820(6) -0.8823(8) -0.5381(3) 0.247(7) Uani 1 1 d D U . . .
H7A H -0.8752 -0.9210 -0.5395 0.297 Uiso 1 1 calc R . . . .
H7B H -0.9093 -0.8874 -0.5227 0.297 Uiso 1 1 calc R . . . .
C9 C -0.9128(9) -0.8722(11) -0.5625(5) 0.403(18) Uani 1 1 d D U . . .
H9A H -0.9226 -0.8362 -0.5598 0.604 Uiso 1 1 calc R . . . .
H9B H -0.9540 -0.9134 -0.5666 0.604 Uiso 1 1 calc R . . . .
H9C H -0.8813 -0.8605 -0.5768 0.604 Uiso 1 1 calc R . . . .
C0AA C -0.4061(7) -0.7719(10) -0.5596(3) 0.253(6) Uani 1 1 d D U . . .
H0AB H -0.3995 -0.7361 -0.5478 0.380 Uiso 1 1 calc R . . . .
H0AC H -0.3631 -0.7688 -0.5631 0.380 Uiso 1 1 calc R . . . .
H0AD H -0.4363 -0.8150 -0.5517 0.380 Uiso 1 1 calc R . . . .
C20 C -0.7093(13) -0.5305(13) -0.5967(6) 0.216(4) Uani 0.422(10) 1 d D U P B 1
H20A H -0.7249 -0.5167 -0.5815 0.259 Uiso 0.422(10) 1 calc R . P B 1
H20B H -0.7487 -0.5563 -0.6078 0.259 Uiso 0.422(10) 1 calc R . P B 1
C12 C -0.4943(9) -0.8384(7) -0.4568(2) 0.260(6) Uani 1 1 d D U . C 1
H12A H -0.4655 -0.8140 -0.4715 0.312 Uiso 1 1 calc R . . C 1
H12B H -0.5403 -0.8514 -0.4619 0.312 Uiso 1 1 calc R . . C 1
C0 C -0.4238(8) -0.4745(8) -0.5220(2) 0.291(8) Uani 1 1 d D U . . .
H0A H -0.4382 -0.4863 -0.5040 0.349 Uiso 1 1 calc R . . . .
H0B H -0.4188 -0.4304 -0.5255 0.349 Uiso 1 1 calc R . . . .
C20A C -0.7621(11) -0.5915(10) -0.5809(5) 0.216(4) Uani 0.578(10) 1 d D U P B 2
H20C H -0.7580 -0.5524 -0.5717 0.259 Uiso 0.578(10) 1 calc R . P B 2
H20D H -0.7859 -0.5963 -0.5972 0.259 Uiso 0.578(10) 1 calc R . P B 2
C1AA C -0.8034(7) -0.6569(10) -0.5639(4) 0.208(6) Uani 0.578(10) 1 d D U P B 2
H1AB H -0.8076 -0.6956 -0.5731 0.312 Uiso 0.578(10) 1 calc R . P B 2
H1AC H -0.8479 -0.6635 -0.5605 0.312 Uiso 0.578(10) 1 calc R . P B 2
H1AD H -0.7802 -0.6518 -0.5476 0.312 Uiso 0.578(10) 1 calc R . P B 2
C1AB C -0.6589(9) -0.4633(13) -0.6122(5) 0.208(6) Uani 0.422(10) 1 d D U P B 1
H1AE H -0.6135 -0.4462 -0.6058 0.312 Uiso 0.422(10) 1 calc R . P B 1
H1AF H -0.6722 -0.4297 -0.6096 0.312 Uiso 0.422(10) 1 calc R . P B 1
H1AG H -0.6605 -0.4734 -0.6305 0.312 Uiso 0.422(10) 1 calc R . P B 1
C15 C -0.4549(9) -0.6686(12) -0.5063(6) 0.45(2) Uani 1 1 d D U . . .
H15A H -0.4491 -0.6265 -0.4997 0.673 Uiso 1 1 calc R . . . .
H15B H -0.4323 -0.6609 -0.5229 0.673 Uiso 1 1 calc R . . . .
H15C H -0.4357 -0.6867 -0.4942 0.673 Uiso 1 1 calc R . . . .
C19 C -0.5332(7) -0.7210(12) -0.5099(3) 0.334(11) Uani 1 1 d D U . . .
H19A H -0.5484 -0.6976 -0.5216 0.401 Uiso 1 1 calc R . . . .
H19B H -0.5338 -0.7569 -0.5204 0.401 Uiso 1 1 calc R . . . .
C27 C -0.3554(10) -0.472(2) -0.5261(7) 0.494(19) Uani 1 1 d D U . . .
H27A H -0.3419 -0.4611 -0.5441 0.740 Uiso 1 1 calc R . . . .
H27B H -0.3600 -0.5148 -0.5218 0.740 Uiso 1 1 calc R . . . .
H27C H -0.3216 -0.4371 -0.5151 0.740 Uiso 1 1 calc R . . . .
C46 C -0.492(2) -0.9052(13) -0.4548(7) 0.55(2) Uani 1 1 d D U . . .
H46A H -0.5209 -0.9319 -0.4406 0.819 Uiso 1 1 calc R . . C .
H46B H -0.4467 -0.8950 -0.4517 0.819 Uiso 1 1 calc R . . C .
H46C H -0.5087 -0.9302 -0.4708 0.819 Uiso 1 1 calc R . . C .
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
C008 N001 C005 115.2(3) . .
C00F N002 C00E 117.2(4) . .
C00O N003 C00B 116.5(3) . .
C013 N004 C00L 118.5(4) . .
N001 C005 H005 109.7 . .
N001 C005 C009 109.0(3) . .
N001 C005 C00E 110.2(3) . .
C009 C005 H005 109.7 . .
C00E C005 H005 109.7 . .
C00E C005 C009 108.4(3) . .
H00A C006 H00B 108.1 . .
C00B C006 H00A 109.5 . .
C00B C006 H00B 109.5 . .
C00B C006 C00J 110.7(4) . .
C00J C006 H00A 109.5 . .
C00J C006 H00B 109.5 . .
C00A C007 C01D 124.4(3) . .
C00M C007 C00A 120.3(3) . .
C00M C007 C01D 115.0(3) . .
N001 C008 H008 118.7 . .
N001 C008 C00C 122.7(4) . .
C00C C008 H008 118.7 . .
C005 C009 H00C 109.6 . .
C005 C009 H00D 109.6 . .
H00C C009 H00D 108.1 . .
C00Y C009 C005 110.4(3) . .
C00Y C009 H00C 109.6 . .
C00Y C009 H00D 109.6 . .
C007 C00A H00E 120.2 . .
C00C C00A C007 119.7(4) . .
C00C C00A H00E 120.2 . .
N003 C00B C006 109.3(3) . .
N003 C00B H00F 108.8 . .
N003 C00B C00L 110.3(3) . .
C006 C00B H00F 108.8 . .
C00L C00B C006 110.7(3) . .
C00L C00B H00F 108.8 . .
C00A C00C C008 122.5(4) . .
C01G C00C C008 118.5(4) . .
C01G C00C C00A 119.0(4) . .
C00K C00D C00O 121.0(4) . .
C00K C00D C00S 117.3(4) . .
C00S C00D C00O 121.7(4) . .
N002 C00E C005 108.0(3) . .
N002 C00E H00G 109.2 . .
N002 C00E C00V 111.1(3) . .
C005 C00E H00G 109.2 . .
C00V C00E C005 110.2(3) . .
C00V C00E H00G 109.2 . .
N002 C00F H00H 118.4 . .
N002 C00F C00P 123.2(4) . 2_445
C00P C00F H00H 118.4 2_445 .
C00I C00G C00N 119.5(4) . .
C00I C00G C01J 133.6(4) . .
C00N C00G C01J 106.6(4) . .
C00Q C00H C00Q 120.2(4) . 3_545
C00Q C00H C00U 125.6(4) . 3_545
C00Q C00H C00U 114.1(4) 3_545 3_545
C00G C00I H00I 120.5 . .
C00G C00I C00W 119.0(4) . .
C00W C00I H00I 120.5 . .
C006 C00J H00J 109.8 . .
C006 C00J H00K 109.8 . .
C006 C00J C01C 109.3(4) . .
H00J C00J H00K 108.3 . .
C01C C00J H00J 109.8 . .
C01C C00J H00K 109.8 . .
C00D C00K H00L 119.8 . .
C00D C00K C00R 120.3(4) . .
C00R C00K H00L 119.8 . .
N004 C00L C00B 110.2(3) . .
N004 C00L H00M 109.0 . .
N004 C00L C01L 108.5(4) . .
C00B C00L H00M 109.0 . .
C00B C00L C01L 111.0(4) . .
C01L C00L H00M 109.0 . .
C007 C00M C019 107.1(4) . .
C007 C00M C01P 120.1(4) . .
C01P C00M C019 132.7(4) . .
C00G C00N C01K 112.3(4) . .
C010 C00N C00G 119.5(4) . .
C010 C00N C01K 128.2(4) . .
N003 C00O C00D 122.1(3) . .
N003 C00O H00O 118.9 . .
C00D C00O H00O 118.9 . .
C00W C00P C00F 120.6(4) . 3_545
C010 C00P C00F 119.5(4) . 3_545
C010 C00P C00W 119.9(4) . .
C00H C00Q C00H 119.8(4) . 2_445
C00H C00Q C00T 104.7(4) 2_445 .
C00H C00Q C00T 135.5(4) . .
C00K C00R C00U 125.1(4) . .
C00T C00R C00K 118.6(4) . .
C00T C00R C00U 116.2(4) . .
C00D C00S H00S 117.7 . .
C00X C00S C00D 124.7(4) . .
C00X C00S H00S 117.7 . .
C00R C00T C00Q 106.7(4) . .
C00R C00T C00X 122.4(4) . .
C00X C00T C00Q 130.9(4) . .
C00H C00U C01B 114.3(4) 2_445 .
C00R C00U C00H 98.1(3) . 2_445
C00R C00U C01B 111.3(4) . .
C00R C00U C01H 107.6(4) . .
C01H C00U C00H 112.9(4) . 2_445
C01H C00U C01B 111.6(4) . .
C00E C00V H00N 109.5 . .
C00E C00V H00P 109.5 . .
C00E C00V C015 110.7(3) . .
H00N C00V H00P 108.1 . .
C015 C00V H00N 109.5 . .
C015 C00V H00P 109.5 . .
C00I C00W C00P 121.7(4) . .
C00I C00W H00W 119.2 . .
C00P C00W H00W 119.2 . .
C00S C00X C00T 116.6(4) . .
C00S C00X H00X 121.7 . .
C00T C00X H00X 121.7 . .
C009 C00Y H00Q 109.5 . .
C009 C00Y H00R 109.5 . .
C009 C00Y C015 110.9(3) . .
H00Q C00Y H00R 108.1 . .
C015 C00Y H00Q 109.5 . .
C015 C00Y H00R 109.5 . .
C019 C00Z C01E 127.9(4) . .
C019 C00Z C01M 118.2(3) . .
C01M C00Z C01E 113.9(3) . .
C00N C010 H010 120.0 . .
C00P C010 C00N 120.1(4) . .
C00P C010 H010 120.0 . .
C019 C011 C01D 110.8(4) . .
C01J C011 C019 120.4(4) . .
C01J C011 C01D 128.7(4) . .
C018 C012 C013 120.6(5) . .
C01X C012 C013 123.1(5) . .
C01X C012 C018 116.1(5) . .
N004 C013 C012 123.1(5) . .
N004 C013 H013 118.4 . .
C012 C013 H013 118.4 . .
H01A C014 H01B 107.5 . .
C01I C014 H01A 108.5 . .
C01I C014 H01B 108.5 . .
C01R C014 H01A 108.5 . .
C01R C014 H01B 108.5 . .
C01R C014 C01I 115.3(6) . .
C00V C015 H01C 109.7 . .
C00V C015 H01D 109.7 . .
C00Y C015 C00V 110.0(4) . .
C00Y C015 H01C 109.7 . .
C00Y C015 H01D 109.7 . .
H01C C015 H01D 108.2 . .
H01E C016 H01F 107.3 . .
C01N C016 H01E 108.1 . .
C01N C016 H01F 108.1 . .
C01O C016 H01E 108.1 . .
C01O C016 H01F 108.1 . .
C01O C016 C01N 116.6(5) . .
C018 C017 C01E 125.4(4) . .
C01A C017 C018 121.0(4) . .
C01A C017 C01E 113.5(4) . .
C012 C018 C017 119.6(5) . .
C012 C018 H018 120.2 . .
C017 C018 H018 120.2 . .
C00Z C019 C00M 132.3(4) . .
C011 C019 C00M 107.6(4) . .
C011 C019 C00Z 120.0(4) . .
C017 C01A C01M 109.0(4) . .
C017 C01A C01U 118.5(5) . .
C01U C01A C01M 132.3(5) . .
C00U C01B H01G 108.0 . .
C00U C01B H01H 108.0 . .
H01G C01B H01H 107.3 . .
C01I C01B C00U 117.1(4) . .
C01I C01B H01G 108.0 . .
C01I C01B H01H 108.0 . .
C00J C01C H01I 109.4 . .
C00J C01C H01J 109.4 . .
H01I C01C H01J 108.0 . .
C01L C01C C00J 111.1(4) . .
C01L C01C H01I 109.4 . .
C01L C01C H01J 109.4 . .
C007 C01D C011 98.9(3) . .
C007 C01D C01Q 109.8(4) . .
C007 C01D C01S 109.0(4) . .
C01Q C01D C011 114.3(4) . .
C01Q C01D C01S 112.4(4) . .
C01S C01D C011 111.5(4) . .
C00Z C01E C01V 111.6(4) . .
C017 C01E C00Z 99.3(3) . .
C017 C01E C01V 106.5(4) . .
C021 C01E C00Z 116.5(5) . .
C021 C01E C017 108.0(5) . .
C021 C01E C01V 113.5(6) . .
C01J C01F C01K 113.5(4) . .
C01J C01F C01M 121.1(4) . .
C01M C01F C01K 125.2(4) . .
C00C C01G H01K 118.6 . .
C00C C01G C01P 122.8(4) . .
C01P C01G H01K 118.6 . .
C00U C01H H01L 108.8 . .
C00U C01H H01M 108.8 . .
H01L C01H H01M 107.7 . .
C01Z C01H C00U 113.9(5) . .
C01Z C01H H01L 108.8 . .
C01Z C01H H01M 108.8 . .
C014 C01I H01N 108.6 . .
C014 C01I H01O 108.6 . .
C01B C01I C014 114.6(5) . .
C01B C01I H01N 108.6 . .
C01B C01I H01O 108.6 . .
H01N C01I H01O 107.6 . .
C011 C01J C00G 132.5(4) . .
C01F C01J C00G 106.9(4) . .
C01F C01J C011 120.6(4) . .
C00N C01K C01F 100.7(3) . .
C00N C01K C022 109.3(5) . .
C01T C01K C00N 108.8(5) . .
C01T C01K C01F 112.7(5) . .
C01T C01K C022 111.3(6) . .
C022 C01K C01F 113.4(5) . .
C00L C01L H01P 109.5 . .
C00L C01L H01Q 109.5 . .
C01C C01L C00L 110.9(5) . .
C01C C01L H01P 109.5 . .
C01C C01L H01Q 109.5 . .
H01P C01L H01Q 108.1 . .
C00Z C01M C01A 104.3(3) . .
C01F C01M C00Z 119.7(4) . .
C01F C01M C01A 136.0(4) . .
C016 C01N H01R 109.5 . .
C016 C01N H01S 109.5 . .
C016 C01N H01T 109.5 . .
H01R C01N H01S 109.5 . .
H01R C01N H01T 109.5 . .
H01S C01N H01T 109.5 . .
C016 C01O H01U 108.4 . .
C016 C01O H01V 108.4 . .
C016 C01O C01Q 115.4(5) . .
H01U C01O H01V 107.5 . .
C01Q C01O H01U 108.4 . .
C01Q C01O H01V 108.4 . .
C00M C01P H01W 121.0 . .
C01G C01P C00M 118.1(4) . .
C01G C01P H01W 121.0 . .
C01D C01Q H01X 108.6 . .
C01D C01Q H01Y 108.6 . .
C01O C01Q C01D 114.7(4) . .
C01O C01Q H01X 108.6 . .
C01O C01Q H01Y 108.6 . .
H01X C01Q H01Y 107.6 . .
C014 C01R H01Z 109.5 . .
C014 C01R H 109.5 . .
C014 C01R HA 109.5 . .
H01Z C01R H 109.5 . .
H01Z C01R HA 109.5 . .
H C01R HA 109.5 . .
C01D C01S H01 108.0 . .
C01D C01S HB 108.0 . .
H01 C01S HB 107.2 . .
C020 C01S C01D 117.3(5) . .
C020 C01S H01 108.0 . .
C020 C01S HB 108.0 . .
C01K C01T H0AA 107.9 . .
C01K C01T HC 107.9 . .
H0AA C01T HC 107.2 . .
C01W C01T C01K 117.7(7) . .
C01W C01T H0AA 107.9 . .
C01W C01T HC 107.9 . .
C01A C01U H1AA 120.8 . .
C01X C01U C01A 118.5(5) . .
C01X C01U H1AA 120.8 . .
C01E C01V H2AA 107.9 . .
C01E C01V HD 107.9 . .
H2AA C01V HD 107.2 . .
C01Y C01V C01E 117.5(6) . .
C01Y C01V H2AA 107.9 . .
C01Y C01V HD 107.9 . .
C01T C01W H3AA 109.1 . .
C01T C01W HE 109.1 . .
C01T C01W C0 112.7(12) . .
H3AA C01W HE 107.8 . .
C0 C01W H3AA 109.1 . .
C0 C01W HE 109.1 . .
C012 C01X H4AA 117.0 . .
C01U C01X C012 126.0(6) . .
C01U C01X H4AA 117.0 . .
C01V C01Y H5AA 104.3 . .
C01V C01Y HF 104.3 . .
H5AA C01Y HF 105.6 . .
C19 C01Y C01V 131.7(11) . .
C19 C01Y H5AA 104.3 . .
C19 C01Y HF 104.3 . .
C01H C01Z H6AA 110.7 . .
C01H C01Z HG 110.7 . .
C01H C01Z C12 105.2(8) . .
H6AA C01Z HG 108.8 . .
C12 C01Z H6AA 110.7 . .
C12 C01Z HG 110.7 . .
C01S C020 H02A 108.0 . .
C01S C020 H02B 108.0 . .
C01S C020 C026 117.1(8) . .
H02A C020 H02B 107.3 . .
C026 C020 H02A 108.0 . .
C026 C020 H02B 108.0 . .
C01E C021 H02C 108.3 . .
C01E C021 H02D 108.3 . .
C01E C021 C6 115.8(8) . .
H02C C021 H02D 107.4 . .
C6 C021 H02C 108.3 . .
C6 C021 H02D 108.3 . .
C01K C022 H02E 108.5 . .
C01K C022 H02F 108.5 . .
C01K C022 C4 114.9(6) . .
H02E C022 H02F 107.5 . .
C4 C022 H02E 108.5 . .
C4 C022 H02F 108.5 . .
C020 C026 H02G 108.8 . .
C020 C026 H02H 108.8 . .
C020 C026 C0AA 113.6(11) . .
H02G C026 H02H 107.7 . .
C0AA C026 H02G 108.8 . .
C0AA C026 H02H 108.8 . .
C022 C4 H4AB 110.1 . .
C022 C4 H4AC 110.1 . .
C022 C4 H4BD 109.1 . .
C022 C4 H4BE 109.1 . .
C022 C4 C20 108.2(15) . .
C022 C4 C20A 112.4(12) . .
H4AB C4 H4AC 108.4 . .
H4BD C4 H4BE 107.8 . .
C20 C4 H4AB 110.1 . .
C20 C4 H4AC 110.1 . .
C20A C4 H4BD 109.1 . .
C20A C4 H4BE 109.1 . .
C021 C6 H6A 112.0 . .
C021 C6 H6B 112.0 . .
C021 C6 C7 99.0(12) . .
H6A C6 H6B 109.6 . .
C7 C6 H6A 112.0 . .
C7 C6 H6B 112.0 . .
C6 C7 H7A 111.8 . .
C6 C7 H7B 111.8 . .
H7A C7 H7B 109.6 . .
C9 C7 C6 99.6(12) . .
C9 C7 H7A 111.8 . .
C9 C7 H7B 111.8 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C026 C0AA H0AB 109.5 . .
C026 C0AA H0AC 109.5 . .
C026 C0AA H0AD 109.5 . .
H0AB C0AA H0AC 109.5 . .
H0AB C0AA H0AD 109.5 . .
H0AC C0AA H0AD 109.5 . .
C4 C20 H20A 107.1 . .
C4 C20 H20B 107.1 . .
C4 C20 C1AB 120.9(17) . .
H20A C20 H20B 106.8 . .
C1AB C20 H20A 107.1 . .
C1AB C20 H20B 107.1 . .
C01Z C12 H12A 105.8 . .
C01Z C12 H12B 105.8 . .
C01Z C12 C46 125.9(15) . .
H12A C12 H12B 106.2 . .
C46 C12 H12A 105.8 . .
C46 C12 H12B 105.8 . .
C01W C0 H0A 109.8 . .
C01W C0 H0B 109.8 . .
C01W C0 C27 109.5(14) . .
H0A C0 H0B 108.2 . .
C27 C0 H0A 109.8 . .
C27 C0 H0B 109.8 . .
C4 C20A H20C 109.7 . .
C4 C20A H20D 109.7 . .
H20C C20A H20D 108.2 . .
C1AA C20A C4 110.0(14) . .
C1AA C20A H20C 109.7 . .
C1AA C20A H20D 109.7 . .
C20A C1AA H1AB 109.5 . .
C20A C1AA H1AC 109.5 . .
C20A C1AA H1AD 109.5 . .
H1AB C1AA H1AC 109.5 . .
H1AB C1AA H1AD 109.5 . .
H1AC C1AA H1AD 109.5 . .
C20 C1AB H1AE 109.5 . .
C20 C1AB H1AF 109.5 . .
C20 C1AB H1AG 109.5 . .
H1AE C1AB H1AF 109.5 . .
H1AE C1AB H1AG 109.5 . .
H1AF C1AB H1AG 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C19 C15 H15A 109.5 . .
C19 C15 H15B 109.5 . .
C19 C15 H15C 109.5 . .
C01Y C19 C15 134.7(17) . .
C01Y C19 H19A 103.5 . .
C01Y C19 H19B 103.5 . .
C15 C19 H19A 103.5 . .
C15 C19 H19B 103.5 . .
H19A C19 H19B 105.3 . .
C0 C27 H27A 109.5 . .
C0 C27 H27B 109.5 . .
C0 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C12 C46 H46A 109.5 . .
C12 C46 H46B 109.5 . .
C12 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N001 C005 1.481(5) .
N001 C008 1.237(5) .
N002 C00E 1.471(5) .
N002 C00F 1.263(5) .
N003 C00B 1.437(5) .
N003 C00O 1.306(4) .
N004 C00L 1.472(6) .
N004 C013 1.305(6) .
C005 H005 1.0000 .
C005 C009 1.532(5) .
C005 C00E 1.524(5) .
C006 H00A 0.9900 .
C006 H00B 0.9900 .
C006 C00B 1.526(6) .
C006 C00J 1.527(7) .
C007 C00A 1.413(6) .
C007 C00M 1.350(6) .
C007 C01D 1.505(5) .
C008 H008 0.9500 .
C008 C00C 1.488(6) .
C009 H00C 0.9900 .
C009 H00D 0.9900 .
C009 C00Y 1.501(6) .
C00A H00E 0.9500 .
C00A C00C 1.376(6) .
C00B H00F 1.0000 .
C00B C00L 1.502(6) .
C00C C01G 1.355(7) .
C00D C00K 1.352(6) .
C00D C00O 1.460(5) .
C00D C00S 1.406(6) .
C00E H00G 1.0000 .
C00E C00V 1.514(6) .
C00F H00H 0.9500 .
C00F C00P 1.463(6) 2_445
C00G C00I 1.373(6) .
C00G C00N 1.416(6) .
C00G C01J 1.536(6) .
C00H C00Q 1.397(6) .
C00H C00Q 1.403(6) 3_545
C00H C00U 1.535(6) 3_545
C00I H00I 0.9500 .
C00I C00W 1.377(6) .
C00J H00J 0.9900 .
C00J H00K 0.9900 .
C00J C01C 1.540(7) .
C00K H00L 0.9500 .
C00K C00R 1.429(6) .
C00L H00M 1.0000 .
C00L C01L 1.527(7) .
C00M C019 1.514(6) .
C00M C01P 1.407(6) .
C00N C010 1.406(7) .
C00N C01K 1.501(7) .
C00O H00O 0.9500 .
C00P C00F 1.463(6) 3_545
C00P C00W 1.397(6) .
C00P C010 1.338(7) .
C00Q C00H 1.403(6) 2_445
C00Q C00T 1.543(6) .
C00R C00T 1.357(6) .
C00R C00U 1.498(6) .
C00S H00S 0.9500 .
C00S C00X 1.337(6) .
C00T C00X 1.392(6) .
C00U C00H 1.535(6) 2_445
C00U C01B 1.544(7) .
C00U C01H 1.535(8) .
C00V H00N 0.9900 .
C00V H00P 0.9900 .
C00V C015 1.533(6) .
C00W H00W 0.9500 .
C00X H00X 0.9500 .
C00Y H00Q 0.9900 .
C00Y H00R 0.9900 .
C00Y C015 1.508(7) .
C00Z C019 1.399(6) .
C00Z C01E 1.528(6) .
C00Z C01M 1.427(6) .
C010 H010 0.9500 .
C011 C019 1.394(7) .
C011 C01D 1.569(6) .
C011 C01J 1.370(6) .
C012 C013 1.429(7) .
C012 C018 1.394(7) .
C012 C01X 1.384(8) .
C013 H013 0.9500 .
C014 H01A 0.9900 .
C014 H01B 0.9900 .
C014 C01I 1.478(8) .
C014 C01R 1.462(11) .
C015 H01C 0.9900 .
C015 H01D 0.9900 .
C016 H01E 0.9900 .
C016 H01F 0.9900 .
C016 C01N 1.486(9) .
C016 C01O 1.482(8) .
C017 C018 1.416(7) .
C017 C01A 1.377(6) .
C017 C01E 1.520(6) .
C018 H018 0.9500 .
C01A C01M 1.520(7) .
C01A C01U 1.409(8) .
C01B H01G 0.9900 .
C01B H01H 0.9900 .
C01B C01I 1.477(8) .
C01C H01I 0.9900 .
C01C H01J 0.9900 .
C01C C01L 1.511(8) .
C01D C01Q 1.527(7) .
C01D C01S 1.550(7) .
C01E C01V 1.587(9) .
C01E C021 1.487(10) .
C01F C01J 1.364(6) .
C01F C01K 1.533(6) .
C01F C01M 1.373(6) .
C01G H01K 0.9500 .
C01G C01P 1.378(7) .
C01H H01L 0.9900 .
C01H H01M 0.9900 .
C01H C01Z 1.487(11) .
C01I H01N 0.9900 .
C01I H01O 0.9900 .
C01K C01T 1.494(10) .
C01K C022 1.531(11) .
C01L H01P 0.9900 .
C01L H01Q 0.9900 .
C01N H01R 0.9800 .
C01N H01S 0.9800 .
C01N H01T 0.9800 .
C01O H01U 0.9900 .
C01O H01V 0.9900 .
C01O C01Q 1.502(7) .
C01P H01W 0.9500 .
C01Q H01X 0.9900 .
C01Q H01Y 0.9900 .
C01R H01Z 0.9800 .
C01R H 0.9800 .
C01R HA 0.9800 .
C01S H01 0.9900 .
C01S HB 0.9900 .
C01S C020 1.456(9) .
C01T H0AA 0.9900 .
C01T HC 0.9900 .
C01T C01W 1.328(13) .
C01U H1AA 0.9500 .
C01U C01X 1.325(9) .
C01V H2AA 0.9900 .
C01V HD 0.9900 .
C01V C01Y 1.554(13) .
C01W H3AA 0.9900 .
C01W HE 0.9900 .
C01W C0 1.545(15) .
C01X H4AA 0.9500 .
C01Y H5AA 0.9900 .
C01Y HF 0.9900 .
C01Y C19 1.489(14) .
C01Z H6AA 0.9900 .
C01Z HG 0.9900 .
C01Z C12 1.568(12) .
C020 H02A 0.9900 .
C020 H02B 0.9900 .
C020 C026 1.557(13) .
C021 H02C 0.9900 .
C021 H02D 0.9900 .
C021 C6 1.500(14) .
C022 H02E 0.9900 .
C022 H02F 0.9900 .
C022 C4 1.574(13) .
C026 H02G 0.9900 .
C026 H02H 0.9900 .
C026 C0AA 1.573(15) .
C4 H4AB 0.9900 .
C4 H4AC 0.9900 .
C4 H4BD 0.9900 .
C4 H4BE 0.9900 .
C4 C20 1.576(18) .
C4 C20A 1.68(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.633(14) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C9 1.535(19) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C0AA H0AB 0.9800 .
C0AA H0AC 0.9800 .
C0AA H0AD 0.9800 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C1AB 1.621(19) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C46 1.575(18) .
C0 H0A 0.9900 .
C0 H0B 0.9900 .
C0 C27 1.568(15) .
C20A H20C 0.9900 .
C20A H20D 0.9900 .
C20A C1AA 1.600(17) .
C1AA H1AB 0.9800 .
C1AA H1AC 0.9800 .
C1AA H1AD 0.9800 .
C1AB H1AE 0.9800 .
C1AB H1AF 0.9800 .
C1AB H1AG 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15 C19 1.616(16) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N001 C005 C009 C00Y 180.0(3) . . . .
N001 C005 C00E N002 59.9(4) . . . .
N001 C005 C00E C00V -178.7(3) . . . .
N001 C008 C00C C00A -11.1(7) . . . .
N001 C008 C00C C01G 168.8(5) . . . .
N002 C00E C00V C015 178.0(3) . . . .
N003 C00B C00L N004 61.7(4) . . . .
N003 C00B C00L C01L -178.0(4) . . . .
N004 C00L C01L C01C 177.7(4) . . . .
C005 N001 C008 C00C -179.6(4) . . . .
C005 C009 C00Y C015 -59.5(5) . . . .
C005 C00E C00V C015 58.4(4) . . . .
C006 C00B C00L N004 -177.1(4) . . . .
C006 C00B C00L C01L -56.9(5) . . . .
C006 C00J C01C C01L 57.1(7) . . . .
C007 C00A C00C C008 178.9(4) . . . .
C007 C00A C00C C01G -1.0(7) . . . .
C007 C00M C019 C00Z 172.0(5) . . . .
C007 C00M C019 C011 -4.9(5) . . . .
C007 C00M C01P C01G -0.6(9) . . . .
C007 C01D C01Q C01O 55.7(5) . . . .
C007 C01D C01S C020 -54.6(6) . . . .
C008 N001 C005 C009 112.4(4) . . . .
C008 N001 C005 C00E -128.7(3) . . . .
C008 C00C C01G C01P 180.0(6) . . . .
C009 C005 C00E N002 179.1(3) . . . .
C009 C005 C00E C00V -59.4(4) . . . .
C009 C00Y C015 C00V 56.8(5) . . . .
C00A C007 C00M C019 -177.7(4) . . . .
C00A C007 C00M C01P -0.4(7) . . . .
C00A C007 C01D C011 178.7(4) . . . .
C00A C007 C01D C01Q 58.7(5) . . . .
C00A C007 C01D C01S -64.8(5) . . . .
C00A C00C C01G C01P -0.1(9) . . . .
C00B N003 C00O C00D -178.2(3) . . . .
C00B C006 C00J C01C -57.3(5) . . . .
C00B C00L C01L C01C 56.5(6) . . . .
C00C C01G C01P C00M 0.9(10) . . . .
C00D C00K C00R C00T 3.1(6) . . . .
C00D C00K C00R C00U -180.0(4) . . . .
C00D C00S C00X C00T 0.7(7) . . . .
C00E N002 C00F C00P -178.4(4) . . . 2_445
C00E C005 C009 C00Y 60.0(4) . . . .
C00E C00V C015 C00Y -56.4(5) . . . .
C00F N002 C00E C005 -112.4(4) . . . .
C00F N002 C00E C00V 126.7(4) . . . .
C00F C00P C00W C00I -178.5(5) 3_545 . . .
C00F C00P C010 C00N 178.0(4) 3_545 . . .
C00G C00I C00W C00P 3.0(8) . . . .
C00G C00N C010 C00P -2.0(8) . . . .
C00G C00N C01K C01F 1.4(6) . . . .
C00G C00N C01K C01T 120.0(5) . . . .
C00G C00N C01K C022 -118.2(5) . . . .
C00H C00Q C00T C00R -178.4(5) . . . .
C00H C00Q C00T C00R -1.2(5) 2_445 . . .
C00H C00Q C00T C00X 4.0(8) . . . .
C00H C00Q C00T C00X -178.8(5) 2_445 . . .
C00H C00U C01B C01I 42.4(6) 2_445 . . .
C00H C00U C01H C01Z -50.3(7) 2_445 . . .
C00I C00G C00N C010 4.9(7) . . . .
C00I C00G C00N C01K -174.9(5) . . . .
C00I C00G C01J C011 -10.3(9) . . . .
C00I C00G C01J C01F 172.1(6) . . . .
C00J C006 C00B N003 179.8(3) . . . .
C00J C006 C00B C00L 58.0(5) . . . .
C00J C01C C01L C00L -56.6(7) . . . .
C00K C00D C00O N003 166.4(4) . . . .
C00K C00D C00S C00X 0.3(6) . . . .
C00K C00R C00T C00Q 179.9(4) . . . .
C00K C00R C00T C00X -2.2(7) . . . .
C00K C00R C00U C00H -179.9(4) . . . 2_445
C00K C00R C00U C01B -59.8(6) . . . .
C00K C00R C00U C01H 62.8(6) . . . .
C00L N004 C013 C012 178.5(5) . . . .
C00M C007 C00A C00C 1.3(6) . . . .
C00M C007 C01D C011 -7.0(5) . . . .
C00M C007 C01D C01Q -126.9(4) . . . .
C00M C007 C01D C01S 109.6(5) . . . .
C00N C00G C00I C00W -5.3(8) . . . .
C00N C00G C01J C011 175.8(5) . . . .
C00N C00G C01J C01F -1.8(5) . . . .
C00N C01K C01T C01W -58.0(9) . . . .
C00N C01K C022 C4 50.2(7) . . . .
C00O N003 C00B C006 111.9(3) . . . .
C00O N003 C00B C00L -126.1(4) . . . .
C00O C00D C00K C00R -179.3(4) . . . .
C00O C00D C00S C00X 177.4(4) . . . .
C00Q C00H C00Q C00H 1.4(9) 3_545 . . 2_445
C00Q C00H C00Q C00T 178.3(3) 3_545 . . .
C00Q C00T C00X C00S 177.7(4) . . . .
C00R C00T C00X C00S 0.4(7) . . . .
C00R C00U C01B C01I -67.7(5) . . . .
C00R C00U C01H C01Z 56.8(7) . . . .
C00S C00D C00K C00R -2.2(6) . . . .
C00S C00D C00O N003 -10.6(5) . . . .
C00T C00R C00U C00H -3.0(5) . . . 2_445
C00T C00R C00U C01B 117.2(5) . . . .
C00T C00R C00U C01H -120.3(5) . . . .
C00U C00H C00Q C00H -176.8(3) 3_545 . . 2_445
C00U C00H C00Q C00T 0.0(8) 3_545 . . .
C00U C00R C00T C00Q 2.8(5) . . . .
C00U C00R C00T C00X -179.3(4) . . . .
C00U C01B C01I C014 -177.1(4) . . . .
C00U C01H C01Z C12 174.4(9) . . . .
C00W C00P C010 C00N -0.3(8) . . . .
C00Z C01E C01V C01Y 46.1(8) . . . .
C00Z C01E C021 C6 -36.7(9) . . . .
C010 C00N C01K C01F -178.3(5) . . . .
C010 C00N C01K C01T -59.7(8) . . . .
C010 C00N C01K C022 62.1(8) . . . .
C010 C00P C00W C00I -0.1(8) . . . .
C011 C01D C01Q C01O -54.4(5) . . . .
C011 C01D C01S C020 53.6(6) . . . .
C013 N004 C00L C00B -122.1(5) . . . .
C013 N004 C00L C01L 116.1(5) . . . .
C013 C012 C018 C017 -175.5(5) . . . .
C013 C012 C01X C01U 176.1(9) . . . .
C016 C01O C01Q C01D 178.1(4) . . . .
C017 C01A C01M C00Z -1.3(6) . . . .
C017 C01A C01M C01F 178.2(6) . . . .
C017 C01A C01U C01X 6.8(13) . . . .
C017 C01E C01V C01Y -61.2(8) . . . .
C017 C01E C021 C6 73.9(8) . . . .
C018 C012 C013 N004 -8.4(9) . . . .
C018 C012 C01X C01U 0.6(13) . . . .
C018 C017 C01A C01M 177.7(5) . . . .
C018 C017 C01A C01U -6.3(9) . . . .
C018 C017 C01E C00Z -177.2(5) . . . .
C018 C017 C01E C01V -61.3(7) . . . .
C018 C017 C01E C021 60.9(8) . . . .
C019 C00M C01P C01G 175.8(6) . . . .
C019 C00Z C01E C017 -178.9(5) . . . .
C019 C00Z C01E C01V 69.1(6) . . . .
C019 C00Z C01E C021 -63.4(8) . . . .
C019 C00Z C01M C01A 179.9(4) . . . .
C019 C00Z C01M C01F 0.4(7) . . . .
C019 C011 C01D C007 3.4(5) . . . .
C019 C011 C01D C01Q 120.0(4) . . . .
C019 C011 C01D C01S -111.2(4) . . . .
C019 C011 C01J C00G -177.3(5) . . . .
C019 C011 C01J C01F 0.0(7) . . . .
C01A C017 C018 C012 2.9(8) . . . .
C01A C017 C01E C00Z -1.6(6) . . . .
C01A C017 C01E C01V 114.3(5) . . . .
C01A C017 C01E C021 -123.5(7) . . . .
C01A C01U C01X C012 -4.1(16) . . . .
C01B C00U C01H C01Z 179.2(5) . . . .
C01D C007 C00A C00C 175.4(4) . . . .
C01D C007 C00M C019 7.7(5) . . . .
C01D C007 C00M C01P -175.0(5) . . . .
C01D C011 C019 C00M 0.6(5) . . . .
C01D C011 C019 C00Z -176.8(4) . . . .
C01D C011 C01J C00G -2.2(8) . . . .
C01D C011 C01J C01F 175.0(4) . . . .
C01D C01S C020 C026 174.8(7) . . . .
C01E C00Z C019 C00M 3.8(9) . . . .
C01E C00Z C019 C011 -179.6(5) . . . .
C01E C00Z C01M C01A 0.3(6) . . . .
C01E C00Z C01M C01F -179.3(5) . . . .
C01E C017 C018 C012 178.1(5) . . . .
C01E C017 C01A C01M 1.9(7) . . . .
C01E C017 C01A C01U 177.9(7) . . . .
C01E C01V C01Y C19 -57(2) . . . .
C01E C021 C6 C7 172.3(7) . . . .
C01F C01K C01T C01W 52.8(10) . . . .
C01F C01K C022 C4 -61.2(7) . . . .
C01H C00U C01B C01I 172.1(4) . . . .
C01H C01Z C12 C46 -29(3) . . . .
C01J C00G C00I C00W -178.6(5) . . . .
C01J C00G C00N C010 179.8(5) . . . .
C01J C00G C00N C01K 0.1(6) . . . .
C01J C011 C019 C00M 176.4(4) . . . .
C01J C011 C019 C00Z -0.9(7) . . . .
C01J C011 C01D C007 -172.0(4) . . . .
C01J C011 C01D C01Q -55.4(6) . . . .
C01J C011 C01D C01S 73.4(6) . . . .
C01J C01F C01K C00N -2.7(6) . . . .
C01J C01F C01K C01T -118.5(6) . . . .
C01J C01F C01K C022 114.0(6) . . . .
C01J C01F C01M C00Z -1.4(7) . . . .
C01J C01F C01M C01A 179.2(6) . . . .
C01K C00N C010 C00P 177.7(6) . . . .
C01K C01F C01J C00G 2.8(6) . . . .
C01K C01F C01J C011 -175.1(5) . . . .
C01K C01F C01M C00Z 174.5(5) . . . .
C01K C01F C01M C01A -4.9(10) . . . .
C01K C01T C01W C0 172.8(8) . . . .
C01K C022 C4 C20 -145.3(10) . . . .
C01K C022 C4 C20A 153.3(8) . . . .
C01M C00Z C019 C00M -175.9(5) . . . .
C01M C00Z C019 C011 0.8(7) . . . .
C01M C00Z C01E C017 0.8(5) . . . .
C01M C00Z C01E C01V -111.2(5) . . . .
C01M C00Z C01E C021 116.3(6) . . . .
C01M C01A C01U C01X -178.3(8) . . . .
C01M C01F C01J C00G 179.1(4) . . . .
C01M C01F C01J C011 1.2(7) . . . .
C01M C01F C01K C00N -178.8(5) . . . .
C01M C01F C01K C01T 65.4(8) . . . .
C01M C01F C01K C022 -62.1(7) . . . .
C01N C016 C01O C01Q 175.7(5) . . . .
C01P C00M C019 C00Z -4.7(10) . . . .
C01P C00M C019 C011 178.3(6) . . . .
C01Q C01D C01S C020 -176.6(5) . . . .
C01R C014 C01I C01B 179.8(6) . . . .
C01S C01D C01Q C01O 177.1(4) . . . .
C01S C020 C026 C0AA 177.9(10) . . . .
C01T C01K C022 C4 170.5(6) . . . .
C01T C01W C0 C27 -162.1(19) . . . .
C01U C01A C01M C00Z -176.5(8) . . . .
C01U C01A C01M C01F 2.9(12) . . . .
C01V C01E C021 C6 -168.3(7) . . . .
C01V C01Y C19 C15 178(2) . . . .
C01X C012 C013 N004 176.2(7) . . . .
C01X C012 C018 C017 0.1(9) . . . .
C021 C01E C01V C01Y -179.9(7) . . . .
C021 C6 C7 C9 -167.4(14) . . . .
C022 C01K C01T C01W -178.5(8) . . . .
C022 C4 C20 C1AB 72(3) . . . .
C022 C4 C20A C1AA -80.7(19) . . . .
C20 C4 C20A C1AA -179(3) . . . .
C20A C4 C20 C1AB 177(3) . . . .
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 -0.496 -0.967 -0.044 10434.6 2687.8
2 0.000 0.000 0.199 19.9 6.4
3 0.000 0.000 0.378 18.3 0.0
4 0.333 0.667 0.865 19.9 6.4
5 0.333 0.667 0.045 18.3 0.0
6 0.667 0.333 0.532 19.9 6.4
7 0.667 0.333 0.712 18.3 0.0
