#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:03:57 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/93/1569352.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_1569352
loop_
_publ_author_name
'Sun, Zhitao'
'Fan, Wei'
'Han, Yi'
'Yuan, Wei'
'Ni, Yong'
'Wang, Jinyi'
'Wei, Haipeng'
'Zhao, Yanli'
'Sun, Zhe'
'Wu, Jishan'
_publ_section_title
;
 Helical fused 1,2:8,9-dibenzozethrene oligomers with up to 201°
 end-to-end twist: "one-pot" synthesis and chiral resolution.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              7922
_journal_page_last               7927
_journal_paper_doi               10.1039/d3sc02285d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C58 H54)'
_chemical_formula_sum            'C116 H108'
_chemical_formula_weight         1502.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-14 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.328(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.1031(13)
_cell_length_b                   18.2874(6)
_cell_length_c                   30.6172(10)
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.78
_cell_measurement_theta_min      2.81
_cell_volume                     17357.8(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            154547
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.970
_diffrn_reflns_theta_max         66.970
_diffrn_reflns_theta_min         2.805
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1580 before and 0.1081 after correction.
The Ratio of minimum to maximum transmission is 0.6168.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_F_000             6432
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         15370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0562
_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)+(0.0746P)²+17.4962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12636
_reflns_number_total             15370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02285d10.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1569350--1569353.cif.'
_cod_database_code               1569352
_shelx_shelxl_version_number     2017/1
_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   0.949
_shelx_estimated_absorpt_t_min   0.808
_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. Others
 Fixed Sof: H02L(0.65) H02M(0.65) H02N(0.35) H02O(0.35) C035(0.65) H03G(0.65)
 H03H(0.65) C038(0.65) H03L(0.65) H03M(0.65) H03N(0.65) C1(0.35) H1A(0.35)
 H1B(0.35) H1C(0.35) C2(0.35) H2A(0.35) H2B(0.35)
3.a Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C01E(H01H,H01J), C01N(H01A,H01C), C01S(H01K,H01M), C01X(H01E,
 H01F), C023(H02A,H02B), C02C(H02D,H02E), C02I(H1,HB), C02L(H02L,H02M),
 C02L(H02N,H02O), C02V(H7,HI), C02X(H9,HL), C035(H03G,H03H), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00J(H00J), C00K(H00K), C00M(H00M), C00T(H00T), C00V(H00V),
 C00Z(H00Z), C011(H011), C012(H012), C013(H013), C015(H015), C019(H019),
 C01B(H01B), C01C(H01G), C01D(H01D), C01I(H01I), C01L(H01L), C01Q(H01Q),
 C01R(H01R), C01T(H01T), C01V(H01V), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C024(H024), C026(H026), C029(H029), C02B(H02C), C02E(H02F),
 C02H(H02J), C02J(H02K), C02M(H02P), C02O(H3), C02T(H5), C02Z(H02Z)
3.c Idealised Me refined as rotating group:
 C02A(H02,H,HA), C02G(H02G,H02H,H02I), C02K(H2,HC,HD), C02N(H02Q,H02R,H02S),
 C02Q(H4,HE,HF), C02R(H02T,H02U,H02V), C02U(H6,HG,HH), C02W(H8,HJ,HK),
 C02Y(H02W,H02X,H02Y), C031(H03A,H03B,H03C), C032(H03D,H03E,H03F), C033(H03O,
 H03P,H03Q), C034(H03R,H03S,H03T), C036(H03I,H03J,H03K), C037(H03U,H03V,H03W),
 C038(H03L,H03M,H03N), C1(H1A,H1B,H1C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C001 C 0.84094(5) 0.62336(9) 0.73860(6) 0.0177(3) Uani 1 1 d . . . . .
C002 C 0.72295(6) 0.41870(9) 0.64701(6) 0.0168(3) Uani 1 1 d . . . . .
C003 C 0.76670(6) 0.57503(9) 0.67386(6) 0.0177(3) Uani 1 1 d . . . . .
C004 C 0.75940(5) 0.44295(9) 0.64711(6) 0.0167(3) Uani 1 1 d . . . . .
C005 C 0.70435(6) 0.95589(9) 0.66710(6) 0.0184(4) Uani 1 1 d . . . . .
C006 C 0.73905(6) 1.00793(9) 0.68224(6) 0.0184(4) Uani 1 1 d . . . . .
C007 C 0.70359(6) 0.89139(9) 0.64395(6) 0.0185(4) Uani 1 1 d . . . . .
C008 C 0.70487(6) 0.33259(9) 0.57594(6) 0.0172(3) Uani 1 1 d . . . . .
C009 C 0.79506(6) 0.63653(9) 0.70346(6) 0.0182(3) Uani 1 1 d . . . . .
C00A C 0.92762(6) 0.59439(10) 0.81677(7) 0.0201(4) Uani 1 1 d . . . . .
C00B C 0.69481(6) 0.36523(9) 0.60971(6) 0.0175(3) Uani 1 1 d . . . . .
C00C C 0.65636(6) 0.34678(9) 0.60751(7) 0.0198(4) Uani 1 1 d . . . . .
H00C H 0.636212 0.313973 0.581342 0.024 Uiso 1 1 calc R U . . .
C00D C 0.67281(6) 0.28340(9) 0.53309(7) 0.0188(4) Uani 1 1 d . . . . .
C00E C 0.77076(6) 0.92354(9) 0.64874(6) 0.0189(4) Uani 1 1 d . . . . .
C00F C 0.80806(6) 0.89757(10) 0.65128(7) 0.0213(4) Uani 1 1 d . . . . .
C00G C 0.85796(5) 0.55446(9) 0.74022(6) 0.0175(3) Uani 1 1 d . . . . .
C00H C 0.81503(6) 0.41434(9) 0.62923(6) 0.0181(4) Uani 1 1 d . . . . .
C00I C 0.83098(5) 0.50349(9) 0.69752(6) 0.0171(3) Uani 1 1 d . . . . .
C00J C 0.75903(6) 0.30891(10) 0.55449(7) 0.0216(4) Uani 1 1 d . . . . .
H00J H 0.740789 0.273149 0.529490 0.026 Uiso 1 1 calc R U . . .
C00K C 0.71420(6) 0.44453(9) 0.68425(7) 0.0189(4) Uani 1 1 d . . . . .
H00K H 0.733877 0.477218 0.710933 0.023 Uiso 1 1 calc R U . . .
C00L C 0.52080(6) 0.73270(11) 0.55563(7) 0.0251(4) Uani 1 1 d . . . . .
C00M C 0.74235(6) 1.07278(9) 0.70732(7) 0.0217(4) Uani 1 1 d . . . . .
H00M H 0.719046 1.087781 0.709848 0.026 Uiso 1 1 calc R U . . .
C00N C 0.74501(6) 0.34708(9) 0.58304(6) 0.0179(3) Uani 1 1 d . . . . .
C00O C 0.86851(6) 0.68130(9) 0.77143(6) 0.0189(4) Uani 1 1 d . . . . .
C00P C 0.77275(5) 0.40188(9) 0.61973(6) 0.0164(3) Uani 1 1 d . . . . .
C00Q C 0.84495(5) 0.46259(9) 0.67207(6) 0.0179(3) Uani 1 1 d . . . . .
C00R C 0.71885(6) 0.59201(9) 0.63788(7) 0.0191(4) Uani 1 1 d . . . . .
H00A H 0.710042 0.623786 0.656620 0.023 Uiso 1 1 calc R U . . .
H00B H 0.702304 0.545860 0.629056 0.023 Uiso 1 1 calc R U . . .
C00S C 0.66749(6) 0.81773(9) 0.54840(7) 0.0205(4) Uani 1 1 d . . . . .
C00T C 0.77957(6) 0.70566(9) 0.70273(7) 0.0206(4) Uani 1 1 d . . . . .
H00T H 0.749435 0.714630 0.680839 0.025 Uiso 1 1 calc R U . . .
C00U C 0.89999(6) 0.53658(9) 0.78367(6) 0.0181(3) Uani 1 1 d . . . . .
C00V C 0.64808(6) 0.37543(10) 0.64232(7) 0.0213(4) Uani 1 1 d . . . . .
H00V H 0.622078 0.363271 0.639739 0.026 Uiso 1 1 calc R U . . .
C00W C 0.77397(6) 0.98698(9) 0.67665(6) 0.0188(4) Uani 1 1 d . . . . .
C00X C 0.78414(6) 0.50843(9) 0.67487(6) 0.0178(3) Uani 1 1 d . . . . .
C00Y C 0.72878(6) 0.88556(9) 0.62022(7) 0.0179(3) Uani 1 1 d . . . . .
C00Z C 0.91473(6) 0.46318(10) 0.79687(7) 0.0210(4) Uani 1 1 d . . . . .
H00Z H 0.896012 0.424324 0.776354 0.025 Uiso 1 1 calc R U . . .
C010 C 0.60053(6) 0.73944(10) 0.59569(7) 0.0217(4) Uani 1 1 d . . . . .
C011 C 0.82634(6) 0.37453(10) 0.60009(7) 0.0222(4) Uani 1 1 d . . . . .
H011 H 0.853874 0.382258 0.605618 0.027 Uiso 1 1 calc R U . . .
C012 C 0.80727(6) 0.76313(10) 0.73357(7) 0.0232(4) Uani 1 1 d . . . . .
H012 H 0.795680 0.810282 0.731475 0.028 Uiso 1 1 calc R U . . .
C013 C 0.85066(6) 0.75169(10) 0.76645(7) 0.0220(4) Uani 1 1 d . . . . .
H013 H 0.869039 0.791323 0.786171 0.026 Uiso 1 1 calc R U . . .
C014 C 0.81222(6) 1.03084(10) 0.70109(7) 0.0217(4) Uani 1 1 d . . . . .
C015 C 0.67814(6) 0.42319(10) 0.68224(7) 0.0210(4) Uani 1 1 d . . . . .
H015 H 0.673159 0.440446 0.707752 0.025 Uiso 1 1 calc R U . . .
C016 C 0.91283(6) 0.66688(10) 0.80786(7) 0.0204(4) Uani 1 1 d . . . . .
C017 C 0.62464(6) 0.76278(9) 0.64812(7) 0.0207(4) Uani 1 1 d . . . . .
C018 C 0.67006(6) 0.20966(10) 0.54273(7) 0.0229(4) Uani 1 1 d . . . . .
C019 C 0.97034(6) 0.57540(10) 0.85949(7) 0.0247(4) Uani 1 1 d . . . . .
H019 H 0.989640 0.613049 0.881008 0.030 Uiso 1 1 calc R U . . .
C01A C 0.56001(6) 0.69598(10) 0.57527(7) 0.0219(4) Uani 1 1 d . . . . .
C01B C 0.68785(6) 0.82492(10) 0.72138(7) 0.0231(4) Uani 1 1 d . . . . .
H01B H 0.714058 0.851028 0.734946 0.028 Uiso 1 1 calc R U . . .
C01C C 0.61242(6) 0.26835(11) 0.44400(7) 0.0250(4) Uani 1 1 d . . . . .
H01G H 0.592963 0.288379 0.410271 0.030 Uiso 1 1 calc R U . . .
C01D C 0.48355(6) 0.69154(12) 0.53782(7) 0.0287(4) Uani 1 1 d . . . . .
H01D H 0.457139 0.716236 0.525745 0.034 Uiso 1 1 calc R U . . .
C01E C 0.88937(6) 0.47408(10) 0.68168(7) 0.0208(4) Uani 1 1 d . . . . .
H01H H 0.910395 0.485033 0.719121 0.025 Uiso 1 1 calc R U . . .
H01J H 0.898702 0.428620 0.673095 0.025 Uiso 1 1 calc R U . . .
C01F C 0.67245(6) 0.83289(9) 0.63131(7) 0.0193(4) Uani 1 1 d . . . . .
C01G C 0.70870(6) 0.85665(9) 0.57067(7) 0.0196(4) Uani 1 1 d . . . . .
C01H C 0.84603(6) 0.94242(11) 0.67516(7) 0.0248(4) Uani 1 1 d . . . . .
C01I C 0.59176(6) 0.73265(10) 0.50960(7) 0.0247(4) Uani 1 1 d . . . . .
H01I H 0.566086 0.704810 0.495738 0.030 Uiso 1 1 calc R U . . .
C01J C 0.65176(6) 0.80226(9) 0.58120(7) 0.0197(4) Uani 1 1 d . . . . .
C01K C 0.61458(6) 0.75662(9) 0.56250(7) 0.0212(4) Uani 1 1 d . . . . .
C01L C 0.67559(6) 0.80491(9) 0.75420(7) 0.0244(4) Uani 1 1 d . . . . .
H01L H 0.693290 0.816732 0.790312 0.029 Uiso 1 1 calc R U . . .
C01M C 0.94341(6) 0.72868(10) 0.83539(7) 0.0247(4) Uani 1 1 d . . . . .
C01N C 0.66791(6) 0.97984(10) 0.67281(7) 0.0208(4) Uani 1 1 d . . . . .
H01A H 0.680230 1.004731 0.706879 0.025 Uiso 1 1 calc R U . . .
H01C H 0.652063 0.936137 0.672579 0.025 Uiso 1 1 calc R U . . .
C01O C 0.66215(6) 0.80752(9) 0.66704(7) 0.0210(4) Uani 1 1 d . . . . .
C01P C 0.84761(6) 1.00893(11) 0.69908(7) 0.0247(4) Uani 1 1 d . . . . .
C01Q C 0.79837(6) 0.32304(10) 0.56258(7) 0.0237(4) Uani 1 1 d . . . . .
H01Q H 0.806946 0.297759 0.542613 0.028 Uiso 1 1 calc R U . . .
C01R C 0.81022(6) 0.82684(10) 0.63326(7) 0.0245(4) Uani 1 1 d . . . . .
H01R H 0.786300 0.794712 0.620112 0.029 Uiso 1 1 calc R U . . .
C01S C 0.70748(6) 0.62999(10) 0.58722(7) 0.0227(4) Uani 1 1 d . . . . .
H01K H 0.677756 0.649519 0.569363 0.027 Uiso 1 1 calc R U . . .
H01M H 0.727258 0.671836 0.595941 0.027 Uiso 1 1 calc R U . . .
C01T C 0.77932(6) 1.11722(10) 0.72922(7) 0.0245(4) Uani 1 1 d . . . . .
H01T H 0.780366 1.162076 0.745530 0.029 Uiso 1 1 calc R U . . .
C01U C 0.64404(6) 0.31313(10) 0.48318(7) 0.0206(4) Uani 1 1 d . . . . .
C01V C 0.81351(6) 1.09636(10) 0.72718(7) 0.0251(4) Uani 1 1 d . . . . .
H01V H 0.838703 1.125923 0.743397 0.030 Uiso 1 1 calc R U . . .
C01W C 0.88738(6) 1.05601(11) 0.72610(8) 0.0287(4) Uani 1 1 d . . . . .
C01X C 0.69745(6) 0.93097(10) 0.49411(7) 0.0258(4) Uani 1 1 d . . . . .
H01E H 0.705272 0.931778 0.467970 0.031 Uiso 1 1 calc R U . . .
H01F H 0.666493 0.918150 0.475565 0.031 Uiso 1 1 calc R U . . .
C01Y C 0.60860(6) 0.19532(11) 0.45294(8) 0.0268(4) Uani 1 1 d . . . . .
C01Z C 0.98360(6) 0.50497(11) 0.86967(7) 0.0279(4) Uani 1 1 d . . . . .
H01Z H 1.012099 0.493882 0.897937 0.033 Uiso 1 1 calc R U . . .
C020 C 0.95537(6) 0.44748(10) 0.83855(7) 0.0255(4) Uani 1 1 d . . . . .
H020 H 0.964695 0.398099 0.846665 0.031 Uiso 1 1 calc R U . . .
C021 C 0.61217(6) 0.74482(10) 0.68365(7) 0.0238(4) Uani 1 1 d . . . . .
H021 H 0.586585 0.717415 0.671482 0.029 Uiso 1 1 calc R U . . .
C022 C 0.63767(6) 0.16676(10) 0.50221(8) 0.0263(4) Uani 1 1 d . . . . .
H022 H 0.635545 0.116636 0.508644 0.032 Uiso 1 1 calc R U . . .
C023 C 0.72401(6) 0.87111(10) 0.53468(7) 0.0213(4) Uani 1 1 d . . . . .
H02A H 0.722027 0.825314 0.516229 0.026 Uiso 1 1 calc R U . . .
H02B H 0.754682 0.886113 0.555860 0.026 Uiso 1 1 calc R U . . .
C024 C 0.60652(6) 0.74938(10) 0.47873(7) 0.0265(4) Uani 1 1 d . . . . .
H024 H 0.590789 0.733303 0.443419 0.032 Uiso 1 1 calc R U . . .
C025 C 0.56134(6) 0.61957(10) 0.57594(7) 0.0256(4) Uani 1 1 d . . . . .
C026 C 0.64461(6) 0.79001(10) 0.49810(7) 0.0239(4) Uani 1 1 d . . . . .
H026 H 0.654850 0.798591 0.476121 0.029 Uiso 1 1 calc R U . . .
C027 C 0.48384(6) 0.61616(12) 0.53720(7) 0.0300(4) Uani 1 1 d . . . . .
C028 C 0.96382(6) 0.75928(11) 0.81227(8) 0.0312(4) Uani 1 1 d . . . . .
C029 C 0.84569(7) 0.80414(11) 0.63440(8) 0.0304(4) Uani 1 1 d . . . . .
H029 H 0.846290 0.756657 0.622226 0.036 Uiso 1 1 calc R U . . .
C02A C 0.64764(6) 0.39241(10) 0.47234(7) 0.0273(4) Uani 1 1 d . . . . .
H02 H 0.647512 0.423270 0.498423 0.041 Uiso 1 1 calc R U . . .
H H 0.623146 0.405471 0.437363 0.041 Uiso 1 1 calc R U . . .
HA H 0.674603 0.399966 0.474203 0.041 Uiso 1 1 calc R U . . .
C02B C 0.63641(6) 0.76642(10) 0.73446(7) 0.0249(4) Uani 1 1 d . . . . .
H02C H 0.626980 0.755602 0.756989 0.030 Uiso 1 1 calc R U . . .
C02C C 0.70397(7) 1.00735(11) 0.51731(8) 0.0306(4) Uani 1 1 d . . . . .
H02D H 0.681985 1.040445 0.490054 0.037 Uiso 1 1 calc R U . . .
H02E H 0.699107 1.005396 0.546014 0.037 Uiso 1 1 calc R U . . .
C02D C 0.95196(6) 0.75571(11) 0.88296(8) 0.0294(4) Uani 1 1 d . . . . .
C02E C 0.52304(6) 0.58066(11) 0.55600(8) 0.0302(4) Uani 1 1 d . . . . .
H02F H 0.523641 0.528763 0.555191 0.036 Uiso 1 1 calc R U . . .
C02F C 0.88966(7) 1.11834(12) 0.70115(8) 0.0326(5) Uani 1 1 d . . . . .
C02G C 0.51859(7) 0.81491(12) 0.55194(9) 0.0355(5) Uani 1 1 d . . . . .
H02G H 0.540980 0.835959 0.585617 0.053 Uiso 1 1 calc R U . . .
H02H H 0.490166 0.831362 0.542994 0.053 Uiso 1 1 calc R U . . .
H02I H 0.523181 0.830877 0.524796 0.053 Uiso 1 1 calc R U . . .
C02H C 0.88210(6) 0.91706(12) 0.67398(8) 0.0313(4) Uani 1 1 d . . . . .
H02J H 0.906888 0.947268 0.687786 0.038 Uiso 1 1 calc R U . . .
C02I C 0.71055(7) 0.57896(12) 0.55002(8) 0.0328(5) Uani 1 1 d . . . . .
H1 H 0.741114 0.565251 0.565811 0.039 Uiso 1 1 calc R U . . .
HB H 0.694204 0.533675 0.545462 0.039 Uiso 1 1 calc R U . . .
C02J C 0.88158(7) 0.85108(12) 0.65364(8) 0.0332(5) Uani 1 1 d . . . . .
H02K H 0.905489 0.836245 0.652295 0.040 Uiso 1 1 calc R U . . .
C02K C 0.70090(7) 0.17700(11) 0.59571(8) 0.0317(5) Uani 1 1 d . . . . .
H2 H 0.730588 0.187820 0.606574 0.048 Uiso 1 1 calc R U . . .
HC H 0.696746 0.123907 0.594071 0.048 Uiso 1 1 calc R U . . .
HD H 0.695490 0.197965 0.621053 0.048 Uiso 1 1 calc R U . . .
C02L C 0.63640(7) 1.03160(12) 0.62890(8) 0.0338(5) Uani 1 1 d . . . . .
H02L H 0.652453 1.071404 0.624892 0.041 Uiso 0.65 1 calc R U P A 1
H02M H 0.616584 1.053755 0.637341 0.041 Uiso 0.65 1 calc R U P A 1
H02N H 0.613461 1.041777 0.635290 0.041 Uiso 0.35 1 calc R U P B 2
H02O H 0.652319 1.078080 0.635640 0.041 Uiso 0.35 1 calc R U P B 2
C02M C 0.92532(7) 1.16493(13) 0.72932(9) 0.0392(5) Uani 1 1 d . . . . .
H02P H 0.927391 1.206859 0.712503 0.047 Uiso 1 1 calc R U . . .
C02N C 0.60357(7) 0.57955(11) 0.59766(9) 0.0364(5) Uani 1 1 d . . . . .
H02Q H 0.598469 0.526689 0.595323 0.055 Uiso 1 1 calc R U . . .
H02R H 0.623735 0.593369 0.634313 0.055 Uiso 1 1 calc R U . . .
H02S H 0.615864 0.592650 0.577416 0.055 Uiso 1 1 calc R U . . .
C02O C 0.98057(7) 0.81381(11) 0.90668(9) 0.0399(6) Uani 1 1 d . . . . .
H3 H 0.985996 0.832919 0.938618 0.048 Uiso 1 1 calc R U . . .
C02P C 0.91996(7) 1.04092(13) 0.77820(8) 0.0355(5) Uani 1 1 d . . . . .
C02Q C 0.95437(7) 0.73083(13) 0.76114(9) 0.0401(5) Uani 1 1 d . . . . .
H4 H 0.967461 0.763197 0.748068 0.060 Uiso 1 1 calc R U . . .
HE H 0.923084 0.729149 0.735824 0.060 Uiso 1 1 calc R U . . .
HF H 0.966367 0.681519 0.766069 0.060 Uiso 1 1 calc R U . . .
C02R C 0.74851(7) 1.03954(11) 0.53845(9) 0.0373(5) Uani 1 1 d . . . . .
H02T H 0.753969 1.040675 0.510573 0.056 Uiso 1 1 calc R U . . .
H02U H 0.770415 1.009274 0.567382 0.056 Uiso 1 1 calc R U . . .
H02V H 0.749782 1.089368 0.551008 0.056 Uiso 1 1 calc R U . . .
C02S C 1.00142(7) 0.84460(11) 0.88478(10) 0.0453(6) Uani 1 1 d . . . . .
C02T C 0.99264(7) 0.81666(12) 0.83785(10) 0.0421(6) Uani 1 1 d . . . . .
H5 H 1.006742 0.837331 0.822611 0.050 Uiso 1 1 calc R U . . .
C02U C 0.57338(7) 0.14812(13) 0.41017(9) 0.0387(5) Uani 1 1 d . . . . .
H6 H 0.546851 0.154201 0.409526 0.058 Uiso 1 1 calc R U . . .
HG H 0.582330 0.096739 0.416912 0.058 Uiso 1 1 calc R U . . .
HH H 0.568145 0.162835 0.376368 0.058 Uiso 1 1 calc R U . . .
C02V C 0.93349(7) 0.56191(13) 0.66427(9) 0.0388(5) Uani 1 1 d . . . . .
H7 H 0.950834 0.573178 0.702118 0.047 Uiso 1 1 calc R U . . .
HI H 0.948048 0.521730 0.658074 0.047 Uiso 1 1 calc R U . . .
C02W C 0.93046(7) 0.72162(12) 0.90775(8) 0.0370(5) Uani 1 1 d . . . . .
H8 H 0.941579 0.671960 0.919391 0.055 Uiso 1 1 calc R U . . .
HJ H 0.899227 0.719652 0.882155 0.055 Uiso 1 1 calc R U . . .
HK H 0.936580 0.751059 0.937843 0.055 Uiso 1 1 calc R U . . .
C02X C 0.88891(7) 0.53660(13) 0.64861(9) 0.0394(5) Uani 1 1 d . . . . .
H9 H 0.872681 0.520899 0.611587 0.047 Uiso 1 1 calc R U . . .
HL H 0.873337 0.578538 0.651258 0.047 Uiso 1 1 calc R U . . .
C02Y C 0.44270(7) 0.57351(14) 0.51660(10) 0.0465(6) Uani 1 1 d . . . . .
H02W H 0.444439 0.527028 0.501927 0.070 Uiso 1 1 calc R U . . .
H02X H 0.418198 0.601950 0.489307 0.070 Uiso 1 1 calc R U . . .
H02Y H 0.438741 0.563857 0.545196 0.070 Uiso 1 1 calc R U . . .
C02Z C 0.95452(7) 1.08911(14) 0.80475(9) 0.0431(6) Uani 1 1 d . . . . .
H02Z H 0.976627 1.079087 0.840110 0.052 Uiso 1 1 calc R U . . .
C030 C 0.95766(7) 1.15138(14) 0.78112(10) 0.0446(6) Uani 1 1 d . . . . .
C031 C 0.85349(8) 1.13782(14) 0.64656(9) 0.0444(6) Uani 1 1 d . . . . .
H03A H 0.828648 1.154943 0.646963 0.067 Uiso 1 1 calc R U . . .
H03B H 0.845244 1.094597 0.624094 0.067 Uiso 1 1 calc R U . . .
H03C H 0.862994 1.176629 0.633023 0.067 Uiso 1 1 calc R U . . .
C032 C 0.91720(7) 0.97527(14) 0.80599(9) 0.0450(6) Uani 1 1 d . . . . .
H03D H 0.918485 0.930500 0.789313 0.067 Uiso 1 1 calc R U . . .
H03E H 0.889936 0.976627 0.804029 0.067 Uiso 1 1 calc R U . . .
H03F H 0.941370 0.976010 0.842711 0.067 Uiso 1 1 calc R U . . .
C033 C 0.69312(8) 0.61312(14) 0.49674(9) 0.0437(6) Uani 1 1 d . . . . .
H03O H 0.696165 0.578375 0.474591 0.066 Uiso 1 1 calc R U . . .
H03P H 0.709369 0.657716 0.500918 0.066 Uiso 1 1 calc R U . . .
H03Q H 0.662578 0.625278 0.480346 0.066 Uiso 1 1 calc R U . . .
C034 C 0.93182(9) 0.62903(15) 0.63406(12) 0.0541(7) Uani 1 1 d . . . . .
H03R H 0.918072 0.616341 0.597103 0.081 Uiso 1 1 calc R U . . .
H03S H 0.961192 0.646582 0.648163 0.081 Uiso 1 1 calc R U . . .
H03T H 0.915101 0.667508 0.637422 0.081 Uiso 1 1 calc R U . . .
C035 C 0.60976(17) 0.9861(3) 0.57631(19) 0.0321(10) Uani 0.65 1 d . . P C 1
H03G H 0.628811 0.972944 0.564254 0.038 Uiso 0.65 1 calc R U P C 1
H03H H 0.599420 0.940157 0.582997 0.038 Uiso 0.65 1 calc R U P C 1
C036 C 0.99473(9) 1.20412(18) 0.81173(12) 0.0638(9) Uani 1 1 d . . . . .
H03I H 1.020769 1.183766 0.815602 0.096 Uiso 1 1 calc R U . . .
H03J H 0.999827 1.211957 0.846367 0.096 Uiso 1 1 calc R U . . .
H03K H 0.987623 1.250849 0.793078 0.096 Uiso 1 1 calc R U . . .
C037 C 1.03215(8) 0.90786(13) 0.91078(13) 0.0681(10) Uani 1 1 d . . . . .
H03U H 1.019082 0.952333 0.890094 0.102 Uiso 1 1 calc R U . . .
H03V H 1.059088 0.897347 0.913187 0.102 Uiso 1 1 calc R U . . .
H03W H 1.038250 0.914988 0.945959 0.102 Uiso 1 1 calc R U . . .
C038 C 0.57091(11) 1.0299(2) 0.53327(13) 0.0389(8) Uani 0.65 1 d . . P C 1
H03L H 0.555862 1.001297 0.500877 0.058 Uiso 0.65 1 calc R U P C 1
H03M H 0.581023 1.075981 0.527280 0.058 Uiso 0.65 1 calc R U P C 1
H03N H 0.551113 1.040307 0.544254 0.058 Uiso 0.65 1 calc R U P C 1
C1 C 0.5800(3) 0.9669(5) 0.5603(3) 0.059(2) Uani 0.35 1 d . . P C 2
H1A H 0.567245 0.951331 0.524008 0.089 Uiso 0.35 1 calc R U P C 2
H1B H 0.557761 0.989935 0.563609 0.089 Uiso 0.35 1 calc R U P C 2
H1C H 0.591701 0.924169 0.583369 0.089 Uiso 0.35 1 calc R U P C 2
C2 C 0.6149(4) 1.0197(6) 0.5751(4) 0.045(3) Uani 0.35 1 d . . P C 2
H2A H 0.635173 0.999957 0.566515 0.053 Uiso 0.35 1 calc R U P C 2
H2B H 0.602868 1.066222 0.555886 0.053 Uiso 0.35 1 calc R U P C 2
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00G C001 C009 119.97(15) . . ?
C00G C001 C00O 120.50(16) . . ?
C00O C001 C009 119.53(15) . . ?
C004 C002 C00B 119.46(15) . . ?
C004 C002 C00K 121.94(15) . . ?
C00K C002 C00B 118.57(15) . . ?
C009 C003 C00R 116.57(15) . . ?
C00X C003 C009 119.89(16) . . ?
C00X C003 C00R 123.10(15) . . ?
C002 C004 C00X 123.29(15) . . ?
C00P C004 C002 118.65(15) . . ?
C00P C004 C00X 118.06(15) . . ?
C006 C005 C01N 117.49(15) . . ?
C007 C005 C006 119.40(15) . . ?
C007 C005 C01N 122.79(16) . . ?
C00M C006 C005 122.05(16) . . ?
C00M C006 C00W 118.74(16) . . ?
C00W C006 C005 118.76(15) . . ?
C005 C007 C00Y 118.75(15) . . ?
C005 C007 C01F 123.79(16) . . ?
C01F C007 C00Y 116.16(15) . . ?
C00B C008 C00D 119.69(15) . . ?
C00N C008 C00B 119.40(15) . . ?
C00N C008 C00D 120.91(15) . . ?
C001 C009 C003 118.89(15) . . ?
C00T C009 C001 118.15(16) . . ?
C00T C009 C003 122.73(16) . . ?
C00U C00A C019 117.91(16) . . ?
C016 C00A C00U 120.54(16) . . ?
C016 C00A C019 121.54(16) . . ?
C002 C00B C00C 118.09(15) . . ?
C008 C00B C002 120.29(16) . . ?
C008 C00B C00C 121.61(16) . . ?
C00B C00C H00C 119.4 . . ?
C00V C00C C00B 121.25(16) . . ?
C00V C00C H00C 119.4 . . ?
C018 C00D C008 120.76(16) . . ?
C018 C00D C01U 120.20(16) . . ?
C01U C00D C008 118.97(15) . . ?
C00F C00E C00Y 123.62(15) . . ?
C00W C00E C00F 119.10(16) . . ?
C00W C00E C00Y 117.21(15) . . ?
C00E C00F C01H 119.32(16) . . ?
C00E C00F C01R 122.75(16) . . ?
C01R C00F C01H 117.86(16) . . ?
C001 C00G C00I 117.93(15) . . ?
C001 C00G C00U 118.78(15) . . ?
C00U C00G C00I 123.27(15) . . ?
C00P C00H C00Q 118.73(15) . . ?
C011 C00H C00P 117.82(16) . . ?
C011 C00H C00Q 123.18(16) . . ?
C00G C00I C00X 115.53(14) . . ?
C00Q C00I C00G 124.65(16) . . ?
C00Q C00I C00X 118.75(15) . . ?
C00N C00J H00J 119.6 . . ?
C01Q C00J H00J 119.6 . . ?
C01Q C00J C00N 120.78(16) . . ?
C002 C00K H00K 119.4 . . ?
C015 C00K C002 121.22(16) . . ?
C015 C00K H00K 119.4 . . ?
C01A C00L C02G 120.72(17) . . ?
C01D C00L C01A 118.74(18) . . ?
C01D C00L C02G 120.50(18) . . ?
C006 C00M H00M 119.1 . . ?
C006 C00M C01T 121.75(17) . . ?
C01T C00M H00M 119.1 . . ?
C008 C00N C00J 121.75(16) . . ?
C008 C00N C00P 119.74(15) . . ?
C00J C00N C00P 118.51(16) . . ?
C013 C00O C001 119.03(16) . . ?
C016 C00O C001 119.22(16) . . ?
C016 C00O C013 121.74(16) . . ?
C004 C00P C00H 119.67(15) . . ?
C004 C00P C00N 120.35(15) . . ?
C00N C00P C00H 119.98(15) . . ?
C00H C00Q C01E 117.73(14) . . ?
C00I C00Q C00H 120.14(16) . . ?
C00I C00Q C01E 121.51(15) . . ?
C003 C00R H00A 109.0 . . ?
C003 C00R H00B 109.0 . . ?
C003 C00R C01S 112.87(14) . . ?
H00A C00R H00B 107.8 . . ?
C01S C00R H00A 109.0 . . ?
C01S C00R H00B 109.0 . . ?
C01J C00S C01G 119.23(15) . . ?
C026 C00S C01G 122.62(16) . . ?
C026 C00S C01J 117.95(16) . . ?
C009 C00T H00T 119.1 . . ?
C009 C00T C012 121.79(17) . . ?
C012 C00T H00T 119.1 . . ?
C00G C00U C00A 118.81(16) . . ?
C00Z C00U C00A 118.78(16) . . ?
C00Z C00U C00G 122.34(16) . . ?
C00C C00V H00V 119.9 . . ?
C00C C00V C015 120.15(16) . . ?
C015 C00V H00V 119.9 . . ?
C00E C00W C006 120.48(16) . . ?
C00E C00W C014 120.56(16) . . ?
C014 C00W C006 118.94(16) . . ?
C003 C00X C004 125.17(16) . . ?
C003 C00X C00I 118.90(15) . . ?
C004 C00X C00I 115.03(15) . . ?
C007 C00Y C00E 115.14(15) . . ?
C01G C00Y C007 117.82(16) . . ?
C01G C00Y C00E 126.11(15) . . ?
C00U C00Z H00Z 119.4 . . ?
C020 C00Z C00U 121.22(17) . . ?
C020 C00Z H00Z 119.4 . . ?
C017 C010 C01A 119.96(15) . . ?
C017 C010 C01K 119.98(16) . . ?
C01K C010 C01A 120.06(16) . . ?
C00H C011 H011 119.0 . . ?
C00H C011 C01Q 122.05(17) . . ?
C01Q C011 H011 119.0 . . ?
C00T C012 H012 119.7 . . ?
C013 C012 C00T 120.65(17) . . ?
C013 C012 H012 119.7 . . ?
C00O C013 H013 119.7 . . ?
C012 C013 C00O 120.67(16) . . ?
C012 C013 H013 119.7 . . ?
C01P C014 C00W 119.91(16) . . ?
C01P C014 C01V 121.26(17) . . ?
C01V C014 C00W 118.83(17) . . ?
C00K C015 C00V 120.28(16) . . ?
C00K C015 H015 119.9 . . ?
C00V C015 H015 119.9 . . ?
C00A C016 C00O 119.35(16) . . ?
C00A C016 C01M 120.76(16) . . ?
C00O C016 C01M 119.87(16) . . ?
C010 C017 C01O 120.09(16) . . ?
C010 C017 C021 121.85(16) . . ?
C01O C017 C021 118.05(16) . . ?
C00D C018 C022 118.72(17) . . ?
C00D C018 C02K 120.76(16) . . ?
C022 C018 C02K 120.52(17) . . ?
C00A C019 H019 119.4 . . ?
C01Z C019 C00A 121.30(17) . . ?
C01Z C019 H019 119.4 . . ?
C00L C01A C010 119.41(16) . . ?
C025 C01A C00L 120.31(17) . . ?
C025 C01A C010 120.28(16) . . ?
C01L C01B H01B 119.3 . . ?
C01L C01B C01O 121.39(17) . . ?
C01O C01B H01B 119.3 . . ?
C01U C01C H01G 119.1 . . ?
C01Y C01C H01G 119.1 . . ?
C01Y C01C C01U 121.71(18) . . ?
C00L C01D H01D 119.0 . . ?
C027 C01D C00L 122.08(18) . . ?
C027 C01D H01D 119.0 . . ?
C00Q C01E H01H 109.4 . . ?
C00Q C01E H01J 109.4 . . ?
H01H C01E H01J 108.0 . . ?
C02X C01E C00Q 111.13(15) . . ?
C02X C01E H01H 109.4 . . ?
C02X C01E H01J 109.4 . . ?
C01J C01F C007 117.41(15) . . ?
C01J C01F C01O 119.70(16) . . ?
C01O C01F C007 122.89(15) . . ?
C00S C01G C023 117.20(15) . . ?
C00Y C01G C00S 119.48(15) . . ?
C00Y C01G C023 122.85(16) . . ?
C00F C01H C02H 118.05(17) . . ?
C01P C01H C00F 120.56(17) . . ?
C01P C01H C02H 121.38(18) . . ?
C01K C01I H01I 119.8 . . ?
C024 C01I H01I 119.8 . . ?
C024 C01I C01K 120.38(17) . . ?
C01F C01J C00S 119.81(16) . . ?
C01F C01J C01K 119.85(16) . . ?
C01K C01J C00S 120.33(16) . . ?
C010 C01K C01I 121.83(17) . . ?
C010 C01K C01J 119.82(16) . . ?
C01I C01K C01J 118.28(16) . . ?
C01B C01L H01L 120.0 . . ?
C01B C01L C02B 119.94(17) . . ?
C02B C01L H01L 120.0 . . ?
C028 C01M C016 118.03(17) . . ?
C02D C01M C016 121.53(17) . . ?
C02D C01M C028 120.45(18) . . ?
C005 C01N H01A 109.2 . . ?
C005 C01N H01C 109.2 . . ?
C005 C01N C02L 112.07(14) . . ?
H01A C01N H01C 107.9 . . ?
C02L C01N H01A 109.2 . . ?
C02L C01N H01C 109.2 . . ?
C01B C01O C017 118.47(16) . . ?
C01F C01O C017 119.18(16) . . ?
C01F C01O C01B 122.35(16) . . ?
C014 C01P C01W 118.06(17) . . ?
C01H C01P C014 119.82(17) . . ?
C01H C01P C01W 122.00(17) . . ?
C00J C01Q C011 120.76(16) . . ?
C00J C01Q H01Q 119.6 . . ?
C011 C01Q H01Q 119.6 . . ?
C00F C01R H01R 119.1 . . ?
C029 C01R C00F 121.72(18) . . ?
C029 C01R H01R 119.1 . . ?
C00R C01S H01K 109.0 . . ?
C00R C01S H01M 109.0 . . ?
H01K C01S H01M 107.8 . . ?
C02I C01S C00R 112.75(15) . . ?
C02I C01S H01K 109.0 . . ?
C02I C01S H01M 109.0 . . ?
C00M C01T H01T 119.8 . . ?
C01V C01T C00M 120.41(17) . . ?
C01V C01T H01T 119.8 . . ?
C00D C01U C02A 120.27(16) . . ?
C01C C01U C00D 119.08(17) . . ?
C01C C01U C02A 120.65(17) . . ?
C014 C01V H01V 119.4 . . ?
C01T C01V C014 121.11(17) . . ?
C01T C01V H01V 119.4 . . ?
C02F C01W C01P 120.08(18) . . ?
C02F C01W C02P 120.55(19) . . ?
C02P C01W C01P 119.05(18) . . ?
H01E C01X H01F 107.6 . . ?
C023 C01X H01E 108.7 . . ?
C023 C01X H01F 108.7 . . ?
C02C C01X H01E 108.7 . . ?
C02C C01X H01F 108.7 . . ?
C02C C01X C023 114.10(15) . . ?
C01C C01Y C022 118.34(17) . . ?
C01C C01Y C02U 120.82(19) . . ?
C022 C01Y C02U 120.83(19) . . ?
C019 C01Z H01Z 119.7 . . ?
C019 C01Z C020 120.65(18) . . ?
C020 C01Z H01Z 119.7 . . ?
C00Z C020 C01Z 119.98(17) . . ?
C00Z C020 H020 120.0 . . ?
C01Z C020 H020 120.0 . . ?
C017 C021 H021 119.5 . . ?
C02B C021 C017 121.00(17) . . ?
C02B C021 H021 119.5 . . ?
C018 C022 H022 119.0 . . ?
C01Y C022 C018 121.93(18) . . ?
C01Y C022 H022 119.0 . . ?
C01G C023 C01X 112.44(15) . . ?
C01G C023 H02A 109.1 . . ?
C01G C023 H02B 109.1 . . ?
C01X C023 H02A 109.1 . . ?
C01X C023 H02B 109.1 . . ?
H02A C023 H02B 107.8 . . ?
C01I C024 H024 119.3 . . ?
C01I C024 C026 121.32(17) . . ?
C026 C024 H024 119.3 . . ?
C01A C025 C02N 120.65(17) . . ?
C02E C025 C01A 118.96(18) . . ?
C02E C025 C02N 120.39(17) . . ?
C00S C026 C024 121.50(17) . . ?
C00S C026 H026 119.2 . . ?
C024 C026 H026 119.2 . . ?
C01D C027 C02E 118.28(18) . . ?
C01D C027 C02Y 120.56(19) . . ?
C02E C027 C02Y 121.2(2) . . ?
C01M C028 C02Q 120.44(18) . . ?
C02T C028 C01M 118.5(2) . . ?
C02T C028 C02Q 121.1(2) . . ?
C01R C029 H029 119.9 . . ?
C01R C029 C02J 120.11(18) . . ?
C02J C029 H029 119.9 . . ?
C01U C02A H02 109.5 . . ?
C01U C02A H 109.5 . . ?
C01U C02A HA 109.5 . . ?
H02 C02A H 109.5 . . ?
H02 C02A HA 109.5 . . ?
H C02A HA 109.5 . . ?
C01L C02B H02C 119.6 . . ?
C021 C02B C01L 120.73(17) . . ?
C021 C02B H02C 119.6 . . ?
C01X C02C H02D 108.7 . . ?
C01X C02C H02E 108.7 . . ?
H02D C02C H02E 107.6 . . ?
C02R C02C C01X 114.15(17) . . ?
C02R C02C H02D 108.7 . . ?
C02R C02C H02E 108.7 . . ?
C01M C02D C02W 119.91(18) . . ?
C02O C02D C01M 119.0(2) . . ?
C02O C02D C02W 121.11(19) . . ?
C025 C02E C027 121.57(19) . . ?
C025 C02E H02F 119.2 . . ?
C027 C02E H02F 119.2 . . ?
C01W C02F C02M 118.6(2) . . ?
C01W C02F C031 121.00(18) . . ?
C02M C02F C031 120.3(2) . . ?
C00L C02G H02G 109.5 . . ?
C00L C02G H02H 109.5 . . ?
C00L C02G H02I 109.5 . . ?
H02G C02G H02H 109.5 . . ?
H02G C02G H02I 109.5 . . ?
H02H C02G H02I 109.5 . . ?
C01H C02H H02J 119.3 . . ?
C02J C02H C01H 121.46(19) . . ?
C02J C02H H02J 119.3 . . ?
C01S C02I H1 109.0 . . ?
C01S C02I HB 109.0 . . ?
H1 C02I HB 107.8 . . ?
C033 C02I C01S 112.82(17) . . ?
C033 C02I H1 109.0 . . ?
C033 C02I HB 109.0 . . ?
C029 C02J H02K 119.8 . . ?
C02H C02J C029 120.38(18) . . ?
C02H C02J H02K 119.8 . . ?
C018 C02K H2 109.5 . . ?
C018 C02K HC 109.5 . . ?
C018 C02K HD 109.5 . . ?
H2 C02K HC 109.5 . . ?
H2 C02K HD 109.5 . . ?
HC C02K HD 109.5 . . ?
C01N C02L H02L 110.0 . . ?
C01N C02L H02M 110.0 . . ?
C01N C02L H02N 105.5 . . ?
C01N C02L H02O 105.5 . . ?
C01N C02L C035 108.4(2) . . ?
H02L C02L H02M 108.4 . . ?
H02N C02L H02O 106.1 . . ?
C035 C02L H02L 110.0 . . ?
C035 C02L H02M 110.0 . . ?
C2 C02L C01N 127.2(5) . . ?
C2 C02L H02N 105.5 . . ?
C2 C02L H02O 105.5 . . ?
C02F C02M H02P 119.1 . . ?
C030 C02M C02F 121.7(2) . . ?
C030 C02M H02P 119.1 . . ?
C025 C02N H02Q 109.5 . . ?
C025 C02N H02R 109.5 . . ?
C025 C02N H02S 109.5 . . ?
H02Q C02N H02R 109.5 . . ?
H02Q C02N H02S 109.5 . . ?
H02R C02N H02S 109.5 . . ?
C02D C02O H3 119.2 . . ?
C02S C02O C02D 121.6(2) . . ?
C02S C02O H3 119.2 . . ?
C01W C02P C032 121.05(19) . . ?
C02Z C02P C01W 118.8(2) . . ?
C02Z C02P C032 120.1(2) . . ?
C028 C02Q H4 109.5 . . ?
C028 C02Q HE 109.5 . . ?
C028 C02Q HF 109.5 . . ?
H4 C02Q HE 109.5 . . ?
H4 C02Q HF 109.5 . . ?
HE C02Q HF 109.5 . . ?
C02C C02R H02T 109.5 . . ?
C02C C02R H02U 109.5 . . ?
C02C C02R H02V 109.5 . . ?
H02T C02R H02U 109.5 . . ?
H02T C02R H02V 109.5 . . ?
H02U C02R H02V 109.5 . . ?
C02O C02S C037 121.0(3) . . ?
C02T C02S C02O 118.3(2) . . ?
C02T C02S C037 120.6(3) . . ?
C028 C02T H5 118.9 . . ?
C02S C02T C028 122.1(2) . . ?
C02S C02T H5 118.9 . . ?
C01Y C02U H6 109.5 . . ?
C01Y C02U HG 109.5 . . ?
C01Y C02U HH 109.5 . . ?
H6 C02U HG 109.5 . . ?
H6 C02U HH 109.5 . . ?
HG C02U HH 109.5 . . ?
H7 C02V HI 107.9 . . ?
C02X C02V H7 109.1 . . ?
C02X C02V HI 109.1 . . ?
C034 C02V H7 109.1 . . ?
C034 C02V HI 109.1 . . ?
C034 C02V C02X 112.4(2) . . ?
C02D C02W H8 109.5 . . ?
C02D C02W HJ 109.5 . . ?
C02D C02W HK 109.5 . . ?
H8 C02W HJ 109.5 . . ?
H8 C02W HK 109.5 . . ?
HJ C02W HK 109.5 . . ?
C01E C02X H9 108.8 . . ?
C01E C02X HL 108.8 . . ?
C02V C02X C01E 114.00(18) . . ?
C02V C02X H9 108.8 . . ?
C02V C02X HL 108.8 . . ?
H9 C02X HL 107.6 . . ?
C027 C02Y H02W 109.5 . . ?
C027 C02Y H02X 109.5 . . ?
C027 C02Y H02Y 109.5 . . ?
H02W C02Y H02X 109.5 . . ?
H02W C02Y H02Y 109.5 . . ?
H02X C02Y H02Y 109.5 . . ?
C02P C02Z H02Z 119.0 . . ?
C030 C02Z C02P 122.0(2) . . ?
C030 C02Z H02Z 119.0 . . ?
C02M C030 C02Z 118.3(2) . . ?
C02M C030 C036 121.0(2) . . ?
C02Z C030 C036 120.6(2) . . ?
C02F C031 H03A 109.5 . . ?
C02F C031 H03B 109.5 . . ?
C02F C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02P C032 H03D 109.5 . . ?
C02P C032 H03E 109.5 . . ?
C02P C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
C02I C033 H03O 109.5 . . ?
C02I C033 H03P 109.5 . . ?
C02I C033 H03Q 109.5 . . ?
H03O C033 H03P 109.5 . . ?
H03O C033 H03Q 109.5 . . ?
H03P C033 H03Q 109.5 . . ?
C02V C034 H03R 109.5 . . ?
C02V C034 H03S 109.5 . . ?
C02V C034 H03T 109.5 . . ?
H03R C034 H03S 109.5 . . ?
H03R C034 H03T 109.5 . . ?
H03S C034 H03T 109.5 . . ?
C02L C035 H03G 109.4 . . ?
C02L C035 H03H 109.4 . . ?
H03G C035 H03H 108.0 . . ?
C038 C035 C02L 111.3(3) . . ?
C038 C035 H03G 109.4 . . ?
C038 C035 H03H 109.4 . . ?
C030 C036 H03I 109.5 . . ?
C030 C036 H03J 109.5 . . ?
C030 C036 H03K 109.5 . . ?
H03I C036 H03J 109.5 . . ?
H03I C036 H03K 109.5 . . ?
H03J C036 H03K 109.5 . . ?
C02S C037 H03U 109.5 . . ?
C02S C037 H03V 109.5 . . ?
C02S C037 H03W 109.5 . . ?
H03U C037 H03V 109.5 . . ?
H03U C037 H03W 109.5 . . ?
H03V C037 H03W 109.5 . . ?
C035 C038 H03L 109.5 . . ?
C035 C038 H03M 109.5 . . ?
C035 C038 H03N 109.5 . . ?
H03L C038 H03M 109.5 . . ?
H03L C038 H03N 109.5 . . ?
H03M C038 H03N 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C02L C2 C1 107.4(7) . . ?
C02L C2 H2A 110.2 . . ?
C02L C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C009 1.450(2) . ?
C001 C00G 1.398(2) . ?
C001 C00O 1.432(2) . ?
C002 C004 1.422(2) . ?
C002 C00B 1.428(2) . ?
C002 C00K 1.427(2) . ?
C003 C009 1.465(2) . ?
C003 C00R 1.521(2) . ?
C003 C00X 1.372(2) . ?
C004 C00P 1.403(2) . ?
C004 C00X 1.463(2) . ?
C005 C006 1.457(2) . ?
C005 C007 1.368(2) . ?
C005 C01N 1.520(2) . ?
C006 C00M 1.381(2) . ?
C006 C00W 1.449(2) . ?
C007 C00Y 1.469(2) . ?
C007 C01F 1.462(2) . ?
C008 C00B 1.410(2) . ?
C008 C00D 1.493(2) . ?
C008 C00N 1.407(2) . ?
C009 C00T 1.384(2) . ?
C00A C00U 1.433(2) . ?
C00A C016 1.403(3) . ?
C00A C019 1.437(3) . ?
C00B C00C 1.431(2) . ?
C00C H00C 0.9500 . ?
C00C C00V 1.365(2) . ?
C00D C018 1.396(3) . ?
C00D C01U 1.406(2) . ?
C00E C00F 1.424(2) . ?
C00E C00W 1.407(2) . ?
C00E C00Y 1.475(2) . ?
C00F C01H 1.435(3) . ?
C00F C01R 1.426(3) . ?
C00G C00I 1.464(2) . ?
C00G C00U 1.424(2) . ?
C00H C00P 1.448(2) . ?
C00H C00Q 1.460(2) . ?
C00H C011 1.383(2) . ?
C00I C00Q 1.371(2) . ?
C00I C00X 1.478(2) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.422(2) . ?
C00J C01Q 1.364(3) . ?
C00K H00K 0.9500 . ?
C00K C015 1.362(2) . ?
C00L C01A 1.403(3) . ?
C00L C01D 1.395(3) . ?
C00L C02G 1.506(3) . ?
C00M H00M 0.9500 . ?
C00M C01T 1.407(3) . ?
C00N C00P 1.433(2) . ?
C00O C013 1.417(3) . ?
C00O C016 1.415(3) . ?
C00Q C01E 1.522(2) . ?
C00R H00A 0.9900 . ?
C00R H00B 0.9900 . ?
C00R C01S 1.532(2) . ?
C00S C01G 1.471(3) . ?
C00S C01J 1.440(2) . ?
C00S C026 1.383(3) . ?
C00T H00T 0.9500 . ?
C00T C012 1.409(3) . ?
C00U C00Z 1.422(3) . ?
C00V H00V 0.9500 . ?
C00V C015 1.415(3) . ?
C00W C014 1.432(3) . ?
C00Y C01G 1.376(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C020 1.367(3) . ?
C010 C017 1.408(3) . ?
C010 C01A 1.500(3) . ?
C010 C01K 1.409(2) . ?
C011 H011 0.9500 . ?
C011 C01Q 1.405(3) . ?
C012 H012 0.9500 . ?
C012 C013 1.367(3) . ?
C013 H013 0.9500 . ?
C014 C01P 1.406(3) . ?
C014 C01V 1.426(3) . ?
C015 H015 0.9500 . ?
C016 C01M 1.491(3) . ?
C017 C01O 1.434(3) . ?
C017 C021 1.435(2) . ?
C018 C022 1.400(3) . ?
C018 C02K 1.503(3) . ?
C019 H019 0.9500 . ?
C019 C01Z 1.353(3) . ?
C01A C025 1.398(3) . ?
C01B H01B 0.9500 . ?
C01B C01L 1.361(3) . ?
C01B C01O 1.427(3) . ?
C01C H01G 0.9500 . ?
C01C C01U 1.393(3) . ?
C01C C01Y 1.386(3) . ?
C01D H01D 0.9500 . ?
C01D C027 1.379(3) . ?
C01E H01H 0.9900 . ?
C01E H01J 0.9900 . ?
C01E C02X 1.521(3) . ?
C01F C01J 1.401(2) . ?
C01F C01O 1.420(2) . ?
C01G C023 1.515(2) . ?
C01H C01P 1.404(3) . ?
C01H C02H 1.435(3) . ?
C01I H01I 0.9500 . ?
C01I C01K 1.423(3) . ?
C01I C024 1.362(3) . ?
C01J C01K 1.435(2) . ?
C01L H01L 0.9500 . ?
C01L C02B 1.417(3) . ?
C01M C028 1.406(3) . ?
C01M C02D 1.399(3) . ?
C01N H01A 0.9900 . ?
C01N H01C 0.9900 . ?
C01N C02L 1.531(3) . ?
C01P C01W 1.504(3) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C029 1.362(3) . ?
C01S H01K 0.9900 . ?
C01S H01M 0.9900 . ?
C01S C02I 1.524(3) . ?
C01T H01T 0.9500 . ?
C01T C01V 1.359(3) . ?
C01U C02A 1.510(3) . ?
C01V H01V 0.9500 . ?
C01W C02F 1.400(3) . ?
C01W C02P 1.401(3) . ?
C01X H01E 0.9900 . ?
C01X H01F 0.9900 . ?
C01X C023 1.539(3) . ?
C01X C02C 1.525(3) . ?
C01Y C022 1.387(3) . ?
C01Y C02U 1.512(3) . ?
C01Z H01Z 0.9500 . ?
C01Z C020 1.419(3) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C02B 1.359(3) . ?
C022 H022 0.9500 . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C024 H024 0.9500 . ?
C024 C026 1.407(3) . ?
C025 C02E 1.395(3) . ?
C025 C02N 1.513(3) . ?
C026 H026 0.9500 . ?
C027 C02E 1.396(3) . ?
C027 C02Y 1.510(3) . ?
C028 C02Q 1.497(3) . ?
C028 C02T 1.392(3) . ?
C029 H029 0.9500 . ?
C029 C02J 1.413(3) . ?
C02A H02 0.9800 . ?
C02A H 0.9800 . ?
C02A HA 0.9800 . ?
C02B H02C 0.9500 . ?
C02C H02D 0.9900 . ?
C02C H02E 0.9900 . ?
C02C C02R 1.523(3) . ?
C02D C02O 1.391(3) . ?
C02D C02W 1.505(3) . ?
C02E H02F 0.9500 . ?
C02F C02M 1.402(3) . ?
C02F C031 1.502(3) . ?
C02G H02G 0.9800 . ?
C02G H02H 0.9800 . ?
C02G H02I 0.9800 . ?
C02H H02J 0.9500 . ?
C02H C02J 1.353(3) . ?
C02I H1 0.9900 . ?
C02I HB 0.9900 . ?
C02I C033 1.520(3) . ?
C02J H02K 0.9500 . ?
C02K H2 0.9800 . ?
C02K HC 0.9800 . ?
C02K HD 0.9800 . ?
C02L H02L 0.9900 . ?
C02L H02M 0.9900 . ?
C02L H02N 0.9900 . ?
C02L H02O 0.9900 . ?
C02L C035 1.586(6) . ?
C02L C2 1.397(11) . ?
C02M H02P 0.9500 . ?
C02M C030 1.387(4) . ?
C02N H02Q 0.9800 . ?
C02N H02R 0.9800 . ?
C02N H02S 0.9800 . ?
C02O H3 0.9500 . ?
C02O C02S 1.391(4) . ?
C02P C02Z 1.391(3) . ?
C02P C032 1.507(3) . ?
C02Q H4 0.9800 . ?
C02Q HE 0.9800 . ?
C02Q HF 0.9800 . ?
C02R H02T 0.9800 . ?
C02R H02U 0.9800 . ?
C02R H02V 0.9800 . ?
C02S C02T 1.385(4) . ?
C02S C037 1.508(3) . ?
C02T H5 0.9500 . ?
C02U H6 0.9800 . ?
C02U HG 0.9800 . ?
C02U HH 0.9800 . ?
C02V H7 0.9900 . ?
C02V HI 0.9900 . ?
C02V C02X 1.519(3) . ?
C02V C034 1.517(3) . ?
C02W H8 0.9800 . ?
C02W HJ 0.9800 . ?
C02W HK 0.9800 . ?
C02X H9 0.9900 . ?
C02X HL 0.9900 . ?
C02Y H02W 0.9800 . ?
C02Y H02X 0.9800 . ?
C02Y H02Y 0.9800 . ?
C02Z H02Z 0.9500 . ?
C02Z C030 1.388(4) . ?
C030 C036 1.511(3) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C033 H03O 0.9800 . ?
C033 H03P 0.9800 . ?
C033 H03Q 0.9800 . ?
C034 H03R 0.9800 . ?
C034 H03S 0.9800 . ?
C034 H03T 0.9800 . ?
C035 H03G 0.9900 . ?
C035 H03H 0.9900 . ?
C035 C038 1.539(6) . ?
C036 H03I 0.9800 . ?
C036 H03J 0.9800 . ?
C036 H03K 0.9800 . ?
C037 H03U 0.9800 . ?
C037 H03V 0.9800 . ?
C037 H03W 0.9800 . ?
C038 H03L 0.9800 . ?
C038 H03M 0.9800 . ?
C038 H03N 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.475(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
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
_geom_torsion_publ_flag
C001 C009 C00T C012 2.3(2) . . . . ?
C001 C00G C00I C00Q 134.53(18) . . . . ?
C001 C00G C00I C00X -33.4(2) . . . . ?
C001 C00G C00U C00A -16.1(2) . . . . ?
C001 C00G C00U C00Z 160.79(16) . . . . ?
C001 C00O C013 C012 4.7(3) . . . . ?
C001 C00O C016 C00A -9.7(2) . . . . ?
C001 C00O C016 C01M 168.96(16) . . . . ?
C002 C004 C00P C00H -165.03(15) . . . . ?
C002 C004 C00P C00N 14.1(2) . . . . ?
C002 C004 C00X C003 -45.9(2) . . . . ?
C002 C004 C00X C00I 145.14(16) . . . . ?
C002 C00B C00C C00V -4.5(2) . . . . ?
C002 C00K C015 C00V -1.0(3) . . . . ?
C003 C009 C00T C012 176.72(16) . . . . ?
C003 C00R C01S C02I 71.4(2) . . . . ?
C004 C002 C00B C008 4.9(2) . . . . ?
C004 C002 C00B C00C -174.50(15) . . . . ?
C004 C002 C00K C015 177.12(16) . . . . ?
C005 C006 C00M C01T 169.70(16) . . . . ?
C005 C006 C00W C00E 11.2(2) . . . . ?
C005 C006 C00W C014 -167.25(15) . . . . ?
C005 C007 C00Y C00E 37.3(2) . . . . ?
C005 C007 C00Y C01G -132.34(17) . . . . ?
C005 C007 C01F C01J 132.54(18) . . . . ?
C005 C007 C01F C01O -46.4(3) . . . . ?
C005 C01N C02L C035 70.8(3) . . . . ?
C005 C01N C02L C2 53.3(7) . . . . ?
C006 C005 C007 C00Y -18.9(2) . . . . ?
C006 C005 C007 C01F 174.61(15) . . . . ?
C006 C005 C01N C02L 77.2(2) . . . . ?
C006 C00M C01T C01V -1.4(3) . . . . ?
C006 C00W C014 C01P 175.84(16) . . . . ?
C006 C00W C014 C01V -4.1(2) . . . . ?
C007 C005 C006 C00M -177.78(16) . . . . ?
C007 C005 C006 C00W -5.5(2) . . . . ?
C007 C005 C01N C02L -96.3(2) . . . . ?
C007 C00Y C01G C00S -14.0(2) . . . . ?
C007 C00Y C01G C023 157.93(16) . . . . ?
C007 C01F C01J C00S 12.5(2) . . . . ?
C007 C01F C01J C01K -166.47(16) . . . . ?
C007 C01F C01O C017 165.60(16) . . . . ?
C007 C01F C01O C01B -14.4(3) . . . . ?
C008 C00B C00C C00V 176.16(16) . . . . ?
C008 C00D C018 C022 175.89(16) . . . . ?
C008 C00D C018 C02K -3.4(3) . . . . ?
C008 C00D C01U C01C -176.13(15) . . . . ?
C008 C00D C01U C02A 4.2(2) . . . . ?
C008 C00N C00P C004 -2.4(2) . . . . ?
C008 C00N C00P C00H 176.74(15) . . . . ?
C009 C001 C00G C00I 15.1(2) . . . . ?
C009 C001 C00G C00U -163.36(15) . . . . ?
C009 C001 C00O C013 -3.9(2) . . . . ?
C009 C001 C00O C016 176.23(15) . . . . ?
C009 C003 C00R C01S 76.61(19) . . . . ?
C009 C003 C00X C004 179.98(15) . . . . ?
C009 C003 C00X C00I -11.4(2) . . . . ?
C009 C00T C012 C013 -1.6(3) . . . . ?
C00A C00U C00Z C020 -3.7(3) . . . . ?
C00A C016 C01M C028 87.9(2) . . . . ?
C00A C016 C01M C02D -91.8(2) . . . . ?
C00A C019 C01Z C020 -0.6(3) . . . . ?
C00B C002 C004 C00P -15.3(2) . . . . ?
C00B C002 C004 C00X 165.39(15) . . . . ?
C00B C002 C00K C015 -4.8(2) . . . . ?
C00B C008 C00D C018 -83.9(2) . . . . ?
C00B C008 C00D C01U 93.36(19) . . . . ?
C00B C008 C00N C00J 172.11(16) . . . . ?
C00B C008 C00N C00P -8.2(2) . . . . ?
C00B C00C C00V C015 -1.3(3) . . . . ?
C00C C00V C015 C00K 4.1(3) . . . . ?
C00D C008 C00B C002 -172.90(15) . . . . ?
C00D C008 C00B C00C 6.5(2) . . . . ?
C00D C008 C00N C00J -8.1(2) . . . . ?
C00D C008 C00N C00P 171.61(15) . . . . ?
C00D C018 C022 C01Y 0.4(3) . . . . ?
C00E C00F C01H C01P 4.5(3) . . . . ?
C00E C00F C01H C02H -175.82(16) . . . . ?
C00E C00F C01R C029 177.66(17) . . . . ?
C00E C00W C014 C01P -2.6(2) . . . . ?
C00E C00W C014 C01V 177.42(16) . . . . ?
C00E C00Y C01G C00S 177.61(16) . . . . ?
C00E C00Y C01G C023 -10.5(3) . . . . ?
C00F C00E C00W C006 -169.48(15) . . . . ?
C00F C00E C00W C014 8.9(2) . . . . ?
C00F C00E C00Y C007 145.99(16) . . . . ?
C00F C00E C00Y C01G -45.3(3) . . . . ?
C00F C01H C01P C014 1.9(3) . . . . ?
C00F C01H C01P C01W 177.82(17) . . . . ?
C00F C01H C02H C02J -3.6(3) . . . . ?
C00F C01R C029 C02J -0.2(3) . . . . ?
C00G C001 C009 C003 5.9(2) . . . . ?
C00G C001 C009 C00T -179.46(15) . . . . ?
C00G C001 C00O C013 176.05(15) . . . . ?
C00G C001 C00O C016 -3.8(2) . . . . ?
C00G C00I C00Q C00H -178.84(15) . . . . ?
C00G C00I C00Q C01E -8.1(3) . . . . ?
C00G C00I C00X C003 31.8(2) . . . . ?
C00G C00I C00X C004 -158.46(14) . . . . ?
C00G C00U C00Z C020 179.46(16) . . . . ?
C00H C00Q C01E C02X 87.5(2) . . . . ?
C00H C011 C01Q C00J -1.8(3) . . . . ?
C00I C00G C00U C00A 165.57(15) . . . . ?
C00I C00G C00U C00Z -17.6(2) . . . . ?
C00I C00Q C01E C02X -83.5(2) . . . . ?
C00J C00N C00P C004 177.33(15) . . . . ?
C00J C00N C00P C00H -3.6(2) . . . . ?
C00K C002 C004 C00P 162.74(16) . . . . ?
C00K C002 C004 C00X -16.6(3) . . . . ?
C00K C002 C00B C008 -173.21(15) . . . . ?
C00K C002 C00B C00C 7.4(2) . . . . ?
C00L C01A C025 C02E 1.1(3) . . . . ?
C00L C01A C025 C02N -179.25(18) . . . . ?
C00L C01D C027 C02E 1.2(3) . . . . ?
C00L C01D C027 C02Y -178.73(18) . . . . ?
C00M C006 C00W C00E -176.30(15) . . . . ?
C00M C006 C00W C014 5.3(2) . . . . ?
C00M C01T C01V C014 2.6(3) . . . . ?
C00N C008 C00B C002 6.9(2) . . . . ?
C00N C008 C00B C00C -173.74(15) . . . . ?
C00N C008 C00D C018 96.3(2) . . . . ?
C00N C008 C00D C01U -86.4(2) . . . . ?
C00N C00J C01Q C011 1.3(3) . . . . ?
C00O C001 C009 C003 -174.14(15) . . . . ?
C00O C001 C009 C00T 0.5(2) . . . . ?
C00O C001 C00G C00I -164.91(15) . . . . ?
C00O C001 C00G C00U 16.7(2) . . . . ?
C00O C016 C01M C028 -90.7(2) . . . . ?
C00O C016 C01M C02D 89.6(2) . . . . ?
C00P C004 C00X C003 134.77(17) . . . . ?
C00P C004 C00X C00I -34.2(2) . . . . ?
C00P C00H C00Q C00I -9.6(2) . . . . ?
C00P C00H C00Q C01E 179.28(15) . . . . ?
C00P C00H C011 C01Q -0.5(3) . . . . ?
C00Q C00H C00P C004 8.0(2) . . . . ?
C00Q C00H C00P C00N -171.13(15) . . . . ?
C00Q C00H C011 C01Q 173.52(17) . . . . ?
C00Q C00I C00X C003 -136.89(17) . . . . ?
C00Q C00I C00X C004 32.8(2) . . . . ?
C00Q C01E C02X C02V 167.65(18) . . . . ?
C00R C003 C009 C001 179.64(14) . . . . ?
C00R C003 C009 C00T 5.2(2) . . . . ?
C00R C003 C00X C004 -7.9(3) . . . . ?
C00R C003 C00X C00I 160.67(15) . . . . ?
C00R C01S C02I C033 171.66(18) . . . . ?
C00S C01G C023 C01X 72.6(2) . . . . ?
C00S C01J C01K C010 177.43(16) . . . . ?
C00S C01J C01K C01I -5.3(3) . . . . ?
C00T C012 C013 C00O -2.0(3) . . . . ?
C00U C00A C016 C00O 10.1(2) . . . . ?
C00U C00A C016 C01M -168.52(16) . . . . ?
C00U C00A C019 C01Z -2.7(3) . . . . ?
C00U C00G C00I C00Q -47.1(2) . . . . ?
C00U C00G C00I C00X 144.92(16) . . . . ?
C00U C00Z C020 C01Z 0.3(3) . . . . ?
C00W C006 C00M C01T -2.5(2) . . . . ?
C00W C00E C00F C01H -9.8(2) . . . . ?
C00W C00E C00F C01R 167.10(16) . . . . ?
C00W C00E C00Y C007 -31.0(2) . . . . ?
C00W C00E C00Y C01G 137.65(18) . . . . ?
C00W C014 C01P C01H -2.9(3) . . . . ?
C00W C014 C01P C01W -178.95(16) . . . . ?
C00W C014 C01V C01T 0.2(3) . . . . ?
C00X C003 C009 C001 -7.7(2) . . . . ?
C00X C003 C009 C00T 177.85(16) . . . . ?
C00X C003 C00R C01S -95.75(19) . . . . ?
C00X C004 C00P C00H 14.3(2) . . . . ?
C00X C004 C00P C00N -166.56(15) . . . . ?
C00X C00I C00Q C00H -11.2(2) . . . . ?
C00X C00I C00Q C01E 159.57(15) . . . . ?
C00Y C007 C01F C01J -34.2(2) . . . . ?
C00Y C007 C01F C01O 146.87(17) . . . . ?
C00Y C00E C00F C01H 173.24(16) . . . . ?
C00Y C00E C00F C01R -9.9(3) . . . . ?
C00Y C00E C00W C006 7.7(2) . . . . ?
C00Y C00E C00W C014 -173.90(15) . . . . ?
C00Y C01G C023 C01X -99.5(2) . . . . ?
C010 C017 C01O C01B -174.73(16) . . . . ?
C010 C017 C01O C01F 5.3(3) . . . . ?
C010 C017 C021 C02B 178.47(17) . . . . ?
C010 C01A C025 C02E -179.08(17) . . . . ?
C010 C01A C025 C02N 0.6(3) . . . . ?
C011 C00H C00P C004 -177.75(16) . . . . ?
C011 C00H C00P C00N 3.1(2) . . . . ?
C011 C00H C00Q C00I 176.48(17) . . . . ?
C011 C00H C00Q C01E 5.3(2) . . . . ?
C013 C00O C016 C00A 170.52(16) . . . . ?
C013 C00O C016 C01M -10.9(3) . . . . ?
C014 C01P C01W C02F -82.0(2) . . . . ?
C014 C01P C01W C02P 91.5(2) . . . . ?
C016 C00A C00U C00G 2.8(2) . . . . ?
C016 C00A C00U C00Z -174.19(16) . . . . ?
C016 C00A C019 C01Z 176.23(18) . . . . ?
C016 C00O C013 C012 -175.48(16) . . . . ?
C016 C01M C028 C02Q 0.8(3) . . . . ?
C016 C01M C028 C02T -179.57(18) . . . . ?
C016 C01M C02D C02O -179.56(17) . . . . ?
C016 C01M C02D C02W 0.8(3) . . . . ?
C017 C010 C01A C00L 86.8(2) . . . . ?
C017 C010 C01A C025 -93.0(2) . . . . ?
C017 C010 C01K C01I 178.48(17) . . . . ?
C017 C010 C01K C01J -4.4(3) . . . . ?
C017 C021 C02B C01L -2.5(3) . . . . ?
C018 C00D C01U C01C 1.2(2) . . . . ?
C018 C00D C01U C02A -178.56(16) . . . . ?
C019 C00A C00U C00G -178.22(15) . . . . ?
C019 C00A C00U C00Z 4.8(2) . . . . ?
C019 C00A C016 C00O -168.87(16) . . . . ?
C019 C00A C016 C01M 12.5(3) . . . . ?
C019 C01Z C020 C00Z 1.9(3) . . . . ?
C01A C00L C01D C027 -2.4(3) . . . . ?
C01A C010 C017 C01O -176.77(16) . . . . ?
C01A C010 C017 C021 1.4(3) . . . . ?
C01A C010 C01K C01I -1.2(3) . . . . ?
C01A C010 C01K C01J 175.89(16) . . . . ?
C01A C025 C02E C027 -2.3(3) . . . . ?
C01B C01L C02B C021 4.4(3) . . . . ?
C01C C01Y C022 C018 0.7(3) . . . . ?
C01D C00L C01A C010 -178.63(16) . . . . ?
C01D C00L C01A C025 1.2(3) . . . . ?
C01D C027 C02E C025 1.2(3) . . . . ?
C01F C007 C00Y C00E -155.20(15) . . . . ?
C01F C007 C00Y C01G 35.1(2) . . . . ?
C01F C01J C01K C010 -3.6(3) . . . . ?
C01F C01J C01K C01I 173.60(17) . . . . ?
C01G C00S C01J C01F 8.8(2) . . . . ?
C01G C00S C01J C01K -172.21(16) . . . . ?
C01G C00S C026 C024 176.32(17) . . . . ?
C01H C00F C01R C029 -5.4(3) . . . . ?
C01H C01P C01W C02F 102.0(2) . . . . ?
C01H C01P C01W C02P -84.5(2) . . . . ?
C01H C02H C02J C029 -2.0(3) . . . . ?
C01I C024 C026 C00S -3.3(3) . . . . ?
C01J C00S C01G C00Y -8.1(2) . . . . ?
C01J C00S C01G C023 179.55(15) . . . . ?
C01J C00S C026 C024 1.5(3) . . . . ?
C01J C01F C01O C017 -13.3(3) . . . . ?
C01J C01F C01O C01B 166.72(17) . . . . ?
C01K C010 C017 C01O 3.5(3) . . . . ?
C01K C010 C017 C021 -178.27(17) . . . . ?
C01K C010 C01A C00L -93.5(2) . . . . ?
C01K C010 C01A C025 86.7(2) . . . . ?
C01K C01I C024 C026 0.5(3) . . . . ?
C01L C01B C01O C017 -5.2(3) . . . . ?
C01L C01B C01O C01F 174.76(17) . . . . ?
C01M C028 C02T C02S -0.5(3) . . . . ?
C01M C02D C02O C02S -1.2(3) . . . . ?
C01N C005 C006 C00M 8.5(2) . . . . ?
C01N C005 C006 C00W -179.27(15) . . . . ?
C01N C005 C007 C00Y 154.45(16) . . . . ?
C01N C005 C007 C01F -12.0(3) . . . . ?
C01N C02L C035 C038 167.6(3) . . . . ?
C01N C02L C2 C1 74.9(9) . . . . ?
C01O C017 C021 C02B -3.3(3) . . . . ?
C01O C01B C01L C02B -0.5(3) . . . . ?
C01O C01F C01J C00S -168.57(16) . . . . ?
C01O C01F C01J C01K 12.5(3) . . . . ?
C01P C014 C01V C01T -179.74(17) . . . . ?
C01P C01H C02H C02J 176.13(19) . . . . ?
C01P C01W C02F C02M 173.80(18) . . . . ?
C01P C01W C02F C031 -2.3(3) . . . . ?
C01P C01W C02P C02Z -173.24(19) . . . . ?
C01P C01W C02P C032 4.6(3) . . . . ?
C01Q C00J C00N C008 -178.98(17) . . . . ?
C01Q C00J C00N C00P 1.3(3) . . . . ?
C01R C00F C01H C01P -172.60(17) . . . . ?
C01R C00F C01H C02H 7.1(2) . . . . ?
C01R C029 C02J C02H 4.0(3) . . . . ?
C01U C00D C018 C022 -1.3(3) . . . . ?
C01U C00D C018 C02K 179.33(17) . . . . ?
C01U C01C C01Y C022 -0.9(3) . . . . ?
C01U C01C C01Y C02U 178.59(17) . . . . ?
C01V C014 C01P C01H 177.09(17) . . . . ?
C01V C014 C01P C01W 1.0(3) . . . . ?
C01W C02F C02M C030 -1.1(3) . . . . ?
C01W C02P C02Z C030 -0.2(3) . . . . ?
C01Y C01C C01U C00D 0.0(3) . . . . ?
C01Y C01C C01U C02A 179.70(17) . . . . ?
C021 C017 C01O C01B 7.0(2) . . . . ?
C021 C017 C01O C01F -173.01(16) . . . . ?
C023 C01X C02C C02R 68.9(2) . . . . ?
C024 C01I C01K C010 -179.13(18) . . . . ?
C024 C01I C01K C01J 3.7(3) . . . . ?
C026 C00S C01G C00Y 177.19(17) . . . . ?
C026 C00S C01G C023 4.8(2) . . . . ?
C026 C00S C01J C01F -176.19(16) . . . . ?
C026 C00S C01J C01K 2.8(3) . . . . ?
C028 C01M C02D C02O 0.7(3) . . . . ?
C028 C01M C02D C02W -178.97(18) . . . . ?
C02C C01X C023 C01G 68.6(2) . . . . ?
C02D C01M C028 C02Q -179.42(19) . . . . ?
C02D C01M C028 C02T 0.2(3) . . . . ?
C02D C02O C02S C02T 0.9(3) . . . . ?
C02D C02O C02S C037 179.6(2) . . . . ?
C02F C01W C02P C02Z 0.2(3) . . . . ?
C02F C01W C02P C032 178.1(2) . . . . ?
C02F C02M C030 C02Z 1.2(3) . . . . ?
C02F C02M C030 C036 -176.9(2) . . . . ?
C02G C00L C01A C010 3.6(3) . . . . ?
C02G C00L C01A C025 -176.55(18) . . . . ?
C02G C00L C01D C027 175.36(18) . . . . ?
C02H C01H C01P C014 -177.79(17) . . . . ?
C02H C01H C01P C01W -1.9(3) . . . . ?
C02K C018 C022 C01Y 179.75(17) . . . . ?
C02N C025 C02E C027 178.01(19) . . . . ?
C02O C02S C02T C028 0.0(3) . . . . ?
C02P C01W C02F C02M 0.4(3) . . . . ?
C02P C01W C02F C031 -175.8(2) . . . . ?
C02P C02Z C030 C02M -0.6(3) . . . . ?
C02P C02Z C030 C036 177.6(2) . . . . ?
C02Q C028 C02T C02S 179.0(2) . . . . ?
C02U C01Y C022 C018 -178.79(17) . . . . ?
C02W C02D C02O C02S 178.43(19) . . . . ?
C02Y C027 C02E C025 -178.87(19) . . . . ?
C031 C02F C02M C030 175.0(2) . . . . ?
C032 C02P C02Z C030 -178.0(2) . . . . ?
C034 C02V C02X C01E -174.3(2) . . . . ?
C037 C02S C02T C028 -178.7(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.002 0.250 115.9 9.2 ?
2 0.000 -0.002 0.750 115.9 9.2 ?
3 0.000 0.381 0.750 79.6 3.8 ?
4 0.000 0.619 0.250 79.6 3.8 ?
5 0.105 0.480 0.468 11.3 0.0 ?
6 0.105 0.520 0.968 11.3 0.0 ?
7 0.117 0.044 0.500 7.1 -0.0 ?
8 0.117 0.956 0.000 7.1 -0.0 ?
9 0.206 0.334 0.410 20.0 0.4 ?
10 0.206 0.666 0.910 20.0 0.4 ?
11 0.228 0.233 0.200 7.1 0.0 ?
12 0.228 0.767 0.700 7.1 0.0 ?
13 0.272 0.267 0.800 7.1 0.0 ?
14 0.272 0.733 0.300 7.1 0.0 ?
15 0.294 0.166 0.590 20.0 0.4 ?
16 0.294 0.834 0.090 20.0 0.4 ?
17 0.383 0.456 0.500 7.1 -0.0 ?
18 0.383 0.544 0.000 7.1 -0.0 ?
19 0.395 -0.020 0.032 11.3 0.0 ?
20 0.395 0.020 0.532 11.3 0.0 ?
21 0.500 0.498 0.750 115.9 9.2 ?
22 0.500 0.502 0.250 115.9 9.2 ?
23 0.500 0.119 0.250 79.6 3.8 ?
24 0.500 0.881 0.750 79.6 3.8 ?
25 0.605 -0.020 0.468 11.3 0.0 ?
26 0.605 0.020 0.968 11.3 0.0 ?
27 0.617 0.456 0.000 7.1 -0.0 ?
28 0.617 0.544 0.500 7.1 -0.0 ?
29 0.706 0.166 0.910 20.0 0.4 ?
30 0.706 0.834 0.410 20.0 0.4 ?
31 0.728 0.267 0.700 7.1 0.0 ?
32 0.728 0.733 0.200 7.1 0.0 ?
33 0.772 0.233 0.300 7.1 0.0 ?
34 0.772 0.767 0.800 7.1 0.0 ?
35 0.794 0.334 0.090 20.0 0.4 ?
36 0.794 0.666 0.590 20.0 0.4 ?
37 0.883 0.044 0.000 7.1 -0.0 ?
38 0.883 0.956 0.500 7.1 -0.0 ?
39 0.895 0.480 0.032 11.3 0.0 ?
40 0.895 0.520 0.532 11.3 0.0 ?
