#------------------------------------------------------------------------------
#$Date: 2025-11-29 19:25:19 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303624 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/59/1575909.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_1575909
loop_
_publ_author_name
'Zhao, Jinying'
'Yang, Qihang'
'Chen, Weibin'
'Xu, Nuo'
'Zhang, Qing'
'Zhao, Wenhao'
'Luo, Geng-Geng'
'Cui, Qiuhong'
'Huang, Jianhua'
_publ_section_title
;
 O-B ← N perturbed polycyclic aromatic hydrocarbons: a
 straightforward synthesis strategy, and their photophysical and optical
 waveguide properties.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              20445
_journal_page_last               20456
_journal_paper_doi               10.1039/d5sc05407a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '0.5(C H2 Cl2), C50 H42 B2 N2 O4'
_chemical_formula_sum            'C50.5 H43 B2 Cl N2 O4'
_chemical_formula_weight         798.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-09
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6496)
;
_audit_update_record
;
2025-07-15 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.5230(10)
_cell_angle_beta                 100.3440(10)
_cell_angle_gamma                113.7920(10)
_cell_formula_units_Z            4
_cell_length_a                   14.1640(3)
_cell_length_b                   17.1362(4)
_cell_length_c                   18.8082(4)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.37
_cell_measurement_theta_min      3.34
_cell_volume                     4002.98(16)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_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  0.0456
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            105182
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.531
_diffrn_reflns_theta_min         2.893
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0980 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8798.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1676
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         16113
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0549
_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)+(0.0847P)²+2.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13543
_reflns_number_total             16113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05407a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1575908--1575909.cif.'
_cod_original_formula_sum        'C50.50 H43 B2 Cl N2 O4'
_cod_database_code               1575909
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C7 \\sim C10 \\sim C8 \\sim C9 \\sim C10A \\sim C8A \\sim C9A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C27 \\sim C28 \\sim C24 \\sim C25 \\sim C28A \\sim C25A \\sim C24A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C17 \\sim C19 \\sim C18 \\sim C20 \\sim C20A \\sim C18A \\sim C19A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
2. Same fragment restrains
{C7, C10A, C8A, C9A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C7, C10, C8, C9}
{C27, C28A, C25A, C24A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C27, C28, C24, C25}
{C17, C20A, C18A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C17, C19, C18}
3. Others
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(3)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C032(H03A,H03B)
4.b Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00W(H00W), C011(H011), C016(H016), C018(H018), C01B(H01B),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J),
 C01L(H01L), C12(H12), C01N(H01N), C6(H6), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01U(H01U), C01W(H01W), C22(H22), C5(H5), C020(H020), C021(H021), C023(H023),
 C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C23(H23),
 C02A(H02A), C13(H13), C02D(H02D), C02E(H02E), C02G(H02G), C02H(H02H), C16(H16),
  C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02P(H02P), C15(H15),
 C02T(H02T), C02U(H02U), C02W(H02W)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C28(H28A,H28B,H28C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C10A(H10D,H10E,H10F), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C28A(H28D,H28E,H28F), C25A(H25D,H25E,H25F), C24A(H24D,
 H24E,H24F), C20A(H20D,H20E,H20F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F),
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.29562(7) 0.57240(5) -0.08794(5) 0.0686(2) Uani 1 1 d . . . . .
Cl Cl 0.33763(8) 0.42028(5) -0.08292(6) 0.0807(3) Uani 1 1 d . . . . .
O003 O 0.78526(9) 0.07734(8) 0.06495(7) 0.0236(2) Uani 1 1 d . . . . .
O004 O 0.64824(9) 0.12040(8) 0.04012(6) 0.0229(2) Uani 1 1 d . . . . .
O005 O 0.63645(10) -0.17285(8) 0.18651(7) 0.0255(3) Uani 1 1 d . . . . .
O006 O 0.40933(10) 0.50728(8) 0.15273(7) 0.0265(3) Uani 1 1 d . . . . .
O007 O 0.13821(9) 0.23508(8) 0.20128(7) 0.0265(3) Uani 1 1 d . . . . .
O008 O 0.23579(10) 0.15978(8) 0.24099(7) 0.0266(3) Uani 1 1 d . . . . .
O O 0.31161(10) 0.57951(8) 0.11019(7) 0.0263(3) Uani 1 1 d . . . . .
O00A O 0.76926(10) -0.21978(8) 0.20692(7) 0.0295(3) Uani 1 1 d . . . . .
N00B N 0.62994(11) 0.01367(9) 0.11971(7) 0.0202(3) Uani 1 1 d . . . . .
N00C N 0.21832(11) 0.44756(9) 0.15591(8) 0.0223(3) Uani 1 1 d . . . . .
N00D N 0.81292(11) -0.08191(9) 0.16476(8) 0.0219(3) Uani 1 1 d . . . . .
N00E N 0.33555(11) 0.30834(9) 0.22042(8) 0.0234(3) Uani 1 1 d . . . . .
C00F C 0.66627(13) -0.04373(11) 0.14215(9) 0.0209(3) Uani 1 1 d . . . . .
C00G C 0.52944(13) 0.00224(11) 0.11842(9) 0.0218(3) Uani 1 1 d . . . . .
C00H C 0.77136(13) -0.03163(10) 0.13445(9) 0.0209(3) Uani 1 1 d . . . . .
C00I C 0.49488(13) 0.06491(11) 0.09035(9) 0.0220(3) Uani 1 1 d . . . . .
C00J C 0.13242(14) 0.30445(11) 0.18006(9) 0.0241(3) Uani 1 1 d . . . . .
C21 C 0.77096(13) 0.17799(11) 0.17176(9) 0.0220(3) Uani 1 1 d . . . . .
C00L C 0.35496(13) 0.58971(11) 0.25136(9) 0.0231(3) Uani 1 1 d . . . . .
C00M C 0.55715(13) 0.12279(11) 0.05071(9) 0.0221(3) Uani 1 1 d . . . . .
C00N C 0.22420(13) 0.37676(11) 0.17791(9) 0.0231(3) Uani 1 1 d . . . . .
C00O C 0.82612(13) 0.02786(11) 0.09503(9) 0.0227(3) Uani 1 1 d . . . . .
C00P C 0.32809(14) 0.37638(11) 0.19402(9) 0.0233(3) Uani 1 1 d . . . . .
C00Q C 0.41548(14) 0.44004(11) 0.17741(9) 0.0248(3) Uani 1 1 d . . . . .
C00R C 0.40098(14) 0.06716(12) 0.09832(9) 0.0251(3) Uani 1 1 d . . . . .
H00R H 0.359888 0.029575 0.125389 0.030 Uiso 1 1 calc R U . . .
C00S C 0.60183(13) -0.11569(11) 0.16642(9) 0.0228(3) Uani 1 1 d . . . . .
C11 C 0.79216(14) -0.08338(12) 0.29988(10) 0.0250(3) Uani 1 1 d . . . . .
C00U C 0.90829(14) -0.07766(11) 0.15778(10) 0.0250(3) Uani 1 1 d . . . . .
C00V C 0.12436(14) 0.45120(11) 0.13404(9) 0.0239(3) Uani 1 1 d . . . . .
C00W C 0.43393(14) 0.67623(11) 0.27403(10) 0.0265(4) Uani 1 1 d . . . . .
H00W H 0.473344 0.701221 0.240319 0.032 Uiso 1 1 calc R U . . .
C00X C 0.36426(14) 0.12359(12) 0.06750(9) 0.0257(3) Uani 1 1 d . . . . .
C00Y C 0.42690(14) 0.18066(12) 0.02781(9) 0.0259(3) Uani 1 1 d . . . . .
C00Z C 0.12668(14) 0.53092(12) 0.11154(9) 0.0255(3) Uani 1 1 d . . . . .
C010 C 0.25706(14) 0.29099(12) 0.33626(10) 0.0254(3) Uani 1 1 d . . . . .
C011 C 0.03472(14) 0.30675(12) 0.15657(10) 0.0271(4) Uani 1 1 d . . . . .
H011 H -0.029436 0.258505 0.156508 0.032 Uiso 1 1 calc R U . . .
C012 C 0.42415(15) 0.07065(12) 0.30296(10) 0.0282(4) Uani 1 1 d . . . . .
C013 C 0.42613(14) 0.22081(12) 0.25512(10) 0.0264(4) Uani 1 1 d . . . . .
C014 C 0.32907(14) 0.15398(12) 0.26164(10) 0.0256(3) Uani 1 1 d . . . . .
C015 C 0.22269(14) 0.59312(12) 0.09924(9) 0.0250(3) Uani 1 1 d . . . . .
C016 C 0.46197(13) -0.07061(11) 0.14118(9) 0.0247(3) Uani 1 1 d . . . . .
H016 H 0.390664 -0.080071 0.139489 0.030 Uiso 1 1 calc R U . . .
C017 C 0.42519(14) 0.29673(12) 0.22736(10) 0.0254(3) Uani 1 1 d . . . . .
C018 C 0.52355(14) 0.17886(11) 0.02094(9) 0.0256(3) Uani 1 1 d . . . . .
H018 H 0.566241 0.217311 -0.004841 0.031 Uiso 1 1 calc R U . . .
C019 C 0.87121(15) -0.20803(12) 0.21432(10) 0.0284(4) Uani 1 1 d . . . . .
C01A C 0.94515(15) -0.13633(12) 0.19174(10) 0.0268(4) Uani 1 1 d . . . . .
C01B C 0.49762(14) -0.12800(12) 0.16570(10) 0.0261(4) Uani 1 1 d . . . . .
H01B H 0.451879 -0.176050 0.182187 0.031 Uiso 1 1 calc R U . . .
C01C C 0.52040(15) 0.13573(12) 0.29467(10) 0.0284(4) Uani 1 1 d . . . . .
C01D C 0.03062(14) 0.37841(12) 0.13348(10) 0.0273(4) Uani 1 1 d . . . . .
H01D H -0.036617 0.378752 0.116893 0.033 Uiso 1 1 calc R U . . .
C01E C 0.32924(15) 0.08142(12) 0.28554(10) 0.0282(4) Uani 1 1 d . . . . .
H01E H 0.264538 0.037803 0.290428 0.034 Uiso 1 1 calc R U . . .
C01F C 0.51868(15) 0.21029(12) 0.27165(10) 0.0276(4) Uani 1 1 d . . . . .
H01F H 0.583228 0.254709 0.267386 0.033 Uiso 1 1 calc R U . . .
C01G C 0.92519(15) 0.03379(13) 0.08820(11) 0.0295(4) Uani 1 1 d . . . . .
H01G H 0.965082 0.074138 0.062458 0.035 Uiso 1 1 calc R U . . .
C01H C 1.04826(16) -0.12670(13) 0.19870(10) 0.0307(4) Uani 1 1 d . . . . .
H01H H 1.097905 -0.078570 0.184539 0.037 Uiso 1 1 calc R U . . .
C26 C 0.89003(14) 0.32145(12) 0.29744(10) 0.0281(4) Uani 1 1 d . . . . .
C01J C 0.61557(16) 0.12522(13) 0.30971(10) 0.0315(4) Uani 1 1 d . . . . .
H01J H 0.679585 0.168931 0.304028 0.038 Uiso 1 1 calc R U . . .
C01K C 0.03894(15) 0.62148(13) 0.07457(10) 0.0287(4) Uani 1 1 d . . . . .
C01L C 0.22503(15) 0.66488(12) 0.07352(10) 0.0276(4) Uani 1 1 d . . . . .
H01L H 0.288902 0.704169 0.063976 0.033 Uiso 1 1 calc R U . . .
C12 C 0.87303(15) 0.00127(12) 0.32537(10) 0.0288(4) Uani 1 1 d . . . . .
H12 H 0.912831 0.027872 0.292399 0.035 Uiso 1 1 calc R U . . .
C01N C 0.03773(15) 0.54684(12) 0.09927(10) 0.0287(4) Uani 1 1 d . . . . .
H01N H -0.026302 0.506307 0.107708 0.034 Uiso 1 1 calc R U . . .
C01O C 0.40233(15) 0.69332(12) 0.39691(10) 0.0276(4) Uani 1 1 d . . . . .
C6 C 0.83183(15) 0.17030(12) 0.23552(10) 0.0278(4) Uani 1 1 d . . . . .
H6 H 0.832932 0.115499 0.237226 0.033 Uiso 1 1 calc R U . . .
C01Q C 0.51246(15) 0.35713(13) 0.20779(11) 0.0295(4) Uani 1 1 d . . . . .
H01Q H 0.574827 0.348176 0.210242 0.035 Uiso 1 1 calc R U . . .
C01R C 0.96501(15) -0.01887(13) 0.11880(11) 0.0301(4) Uani 1 1 d . . . . .
H01R H 1.031980 -0.015169 0.113331 0.036 Uiso 1 1 calc R U . . .
C01S C 0.50882(14) 0.42899(12) 0.18514(10) 0.0288(4) Uani 1 1 d . . . . .
H01S H 0.569846 0.471212 0.174717 0.035 Uiso 1 1 calc R U . . .
C01T C 1.08158(17) -0.18652(14) 0.22629(10) 0.0340(4) Uani 1 1 d . . . . .
C01U C 0.30270(15) 0.55690(12) 0.30474(10) 0.0304(4) Uani 1 1 d . . . . .
H01U H 0.249023 0.498176 0.292115 0.037 Uiso 1 1 calc R U . . .
C01V C 0.28284(15) 0.36265(13) 0.48891(10) 0.0304(4) Uani 1 1 d . . . . .
C01W C 0.45634(15) 0.72663(12) 0.34444(11) 0.0297(4) Uani 1 1 d . . . . .
H01W H 0.509908 0.785409 0.357278 0.036 Uiso 1 1 calc R U . . .
C01X C 0.13456(15) 0.68152(12) 0.06096(10) 0.0280(4) Uani 1 1 d . . . . .
C22 C 0.77140(14) 0.25983(12) 0.17346(10) 0.0282(4) Uani 1 1 d . . . . .
H22 H 0.731393 0.268253 0.131406 0.034 Uiso 1 1 calc R U . . .
C5 C 0.89056(15) 0.23997(12) 0.29627(10) 0.0295(4) Uani 1 1 d . . . . .
H5 H 0.931996 0.232122 0.337925 0.035 Uiso 1 1 calc R U . . .
C020 C 0.38953(16) 0.23720(13) -0.00332(11) 0.0320(4) Uani 1 1 d . . . . .
H020 H 0.430035 0.275242 -0.030350 0.038 Uiso 1 1 calc R U . . .
C021 C 0.42844(17) -0.00245(13) 0.32886(11) 0.0335(4) Uani 1 1 d . . . . .
H021 H 0.366061 -0.045750 0.336903 0.040 Uiso 1 1 calc R U . . .
C14 C 0.84317(16) 0.01243(14) 0.44877(10) 0.0338(4) Uani 1 1 d . . . . .
C023 C 0.13641(16) 0.75741(13) 0.03705(10) 0.0321(4) Uani 1 1 d . . . . .
H023 H 0.199534 0.797839 0.027478 0.039 Uiso 1 1 calc R U . . .
C024 C 0.32587(16) 0.37773(13) 0.37093(10) 0.0317(4) Uani 1 1 d . . . . .
H024 H 0.365981 0.414511 0.342949 0.038 Uiso 1 1 calc R U . . .
C025 C 0.26719(15) 0.12572(13) 0.07533(10) 0.0310(4) Uani 1 1 d . . . . .
H025 H 0.224975 0.087968 0.101784 0.037 Uiso 1 1 calc R U . . .
C026 C 0.20125(17) 0.24065(13) 0.38122(11) 0.0354(4) Uani 1 1 d . . . . .
H026 H 0.153069 0.180908 0.360413 0.043 Uiso 1 1 calc R U . . .
C027 C 0.32613(16) 0.60675(13) 0.37551(10) 0.0317(4) Uani 1 1 d . . . . .
H027 H 0.289146 0.580983 0.410065 0.038 Uiso 1 1 calc R U . . .
C028 C 0.90186(18) -0.26704(13) 0.24094(11) 0.0347(4) Uani 1 1 d . . . . .
H028 H 0.851656 -0.314955 0.254970 0.042 Uiso 1 1 calc R U . . .
C23 C 0.82852(15) 0.32936(12) 0.23476(11) 0.0318(4) Uani 1 1 d . . . . .
H23 H 0.825500 0.383613 0.233833 0.038 Uiso 1 1 calc R U . . .
C02A C 0.23423(16) 0.18159(14) 0.04514(11) 0.0347(4) Uani 1 1 d . . . . .
H02A H 0.169595 0.182823 0.051070 0.042 Uiso 1 1 calc R U . . .
C02B C 1.00704(18) -0.25783(14) 0.24789(11) 0.0360(4) Uani 1 1 d . . . . .
C13 C 0.89781(16) 0.04856(13) 0.39776(11) 0.0326(4) Uani 1 1 d . . . . .
H13 H 0.953149 0.106660 0.412592 0.039 Uiso 1 1 calc R U . . .
C02D C 0.61633(17) 0.05262(14) 0.33241(11) 0.0358(4) Uani 1 1 d . . . . .
H02D H 0.680074 0.045245 0.341379 0.043 Uiso 1 1 calc R U . . .
C02E C 0.33841(16) 0.41289(13) 0.44492(11) 0.0334(4) Uani 1 1 d . . . . .
H02E H 0.386178 0.472723 0.465744 0.040 Uiso 1 1 calc R U . . .
C02G C 0.04782(18) 0.77234(14) 0.02783(11) 0.0363(4) Uani 1 1 d . . . . .
H02G H 0.050143 0.823586 0.012447 0.044 Uiso 1 1 calc R U . . .
C02H C -0.05184(16) 0.63904(14) 0.06362(11) 0.0343(4) Uani 1 1 d . . . . .
H02H H -0.116207 0.599264 0.072219 0.041 Uiso 1 1 calc R U . . .
C16 C 0.73896(17) -0.11942(14) 0.35170(11) 0.0377(4) Uani 1 1 d . . . . .
H16 H 0.684176 -0.177753 0.337104 0.045 Uiso 1 1 calc R U . . .
C02K C 0.52153(18) -0.01101(14) 0.34230(11) 0.0371(4) Uani 1 1 d . . . . .
H02K H 0.522340 -0.060939 0.358664 0.045 Uiso 1 1 calc R U . . .
C02L C -0.04725(18) 0.71257(15) 0.04086(11) 0.0378(4) Uani 1 1 d . . . . .
H02L H -0.108424 0.723649 0.033730 0.045 Uiso 1 1 calc R U . . .
C02M C 0.21415(18) 0.27534(14) 0.45516(12) 0.0403(5) Uani 1 1 d . . . . .
H02M H 0.175082 0.238548 0.483581 0.048 Uiso 1 1 calc R U . . .
C02N C 1.18675(18) -0.17824(16) 0.23216(12) 0.0407(5) Uani 1 1 d . . . . .
H02N H 1.236614 -0.131412 0.216828 0.049 Uiso 1 1 calc R U . . .
C02P C 0.29567(17) 0.23748(14) 0.00521(12) 0.0370(4) Uani 1 1 d . . . . .
H02P H 0.271696 0.275705 -0.015989 0.044 Uiso 1 1 calc R U . . .
B02R B 0.71045(15) 0.10044(12) 0.09853(10) 0.0217(4) Uani 1 1 d . . . . .
C15 C 0.76359(18) -0.07262(16) 0.42414(11) 0.0421(5) Uani 1 1 d . . . . .
H15 H 0.724901 -0.099661 0.457468 0.051 Uiso 1 1 calc R U . . .
C02T C 1.0414(2) -0.31739(17) 0.27659(13) 0.0464(5) Uani 1 1 d . . . . .
H02T H 0.992901 -0.365079 0.291904 0.056 Uiso 1 1 calc R U . . .
C02U C 1.2169(2) -0.23712(18) 0.25971(13) 0.0484(6) Uani 1 1 d . . . . .
H02U H 1.287526 -0.230878 0.263486 0.058 Uiso 1 1 calc R U . . .
B02V B 0.32725(15) 0.53440(13) 0.16819(11) 0.0237(4) Uani 1 1 d . . . . .
C02W C 1.1440(2) -0.30648(18) 0.28233(13) 0.0507(6) Uani 1 1 d . . . . .
H02W H 1.166024 -0.346570 0.301940 0.061 Uiso 1 1 calc R U . . .
B02X B 0.75233(16) -0.14179(13) 0.21653(11) 0.0246(4) Uani 1 1 d . . . . .
B02Y B 0.23901(15) 0.24645(13) 0.25131(11) 0.0246(4) Uani 1 1 d . . . . .
C032 C 0.3720(4) 0.5291(3) -0.03704(18) 0.0776(10) Uani 1 1 d . . . . .
H03A H 0.359327 0.529559 0.013048 0.093 Uiso 1 1 calc R U . . .
H03B H 0.448835 0.566136 -0.031240 0.093 Uiso 1 1 calc R U . . .
C7 C 0.95270(16) 0.39728(13) 0.36567(12) 0.0364(4) Uani 1 1 d D U . . .
C10 C 1.0660(3) 0.4051(3) 0.3918(3) 0.0642(14) Uani 0.678(6) 1 d D U P A 1
H10A H 1.062722 0.355217 0.413316 0.096 Uiso 0.678(6) 1 calc R U P A 1
H10B H 1.109945 0.459645 0.429401 0.096 Uiso 0.678(6) 1 calc R U P A 1
H10C H 1.097515 0.405339 0.349519 0.096 Uiso 0.678(6) 1 calc R U P A 1
C8 C 0.9708(5) 0.4860(2) 0.3467(3) 0.0731(16) Uani 0.678(6) 1 d D U P A 1
H8A H 1.007715 0.494217 0.306972 0.110 Uiso 0.678(6) 1 calc R U P A 1
H8B H 1.014471 0.533159 0.390835 0.110 Uiso 0.678(6) 1 calc R U P A 1
H8C H 0.901834 0.487231 0.330297 0.110 Uiso 0.678(6) 1 calc R U P A 1
C9 C 0.8945(5) 0.3804(4) 0.4239(3) 0.095(3) Uani 0.678(6) 1 d D U P A 1
H9A H 0.822452 0.375050 0.405165 0.142 Uiso 0.678(6) 1 calc R U P A 1
H9B H 0.932584 0.429008 0.467590 0.142 Uiso 0.678(6) 1 calc R U P A 1
H9C H 0.889744 0.325888 0.437461 0.142 Uiso 0.678(6) 1 calc R U P A 1
C27 C 0.30026(17) 0.40089(15) 0.57148(11) 0.0384(5) Uani 1 1 d D U . . .
C28 C 0.3378(4) 0.5027(2) 0.58658(19) 0.0642(11) Uani 0.771(5) 1 d D U P B 1
H28A H 0.407261 0.531038 0.575661 0.096 Uiso 0.771(5) 1 calc R U P B 1
H28B H 0.343971 0.525040 0.638737 0.096 Uiso 0.771(5) 1 calc R U P B 1
H28C H 0.285379 0.515337 0.554744 0.096 Uiso 0.771(5) 1 calc R U P B 1
C24 C 0.1957(3) 0.3651(3) 0.5944(2) 0.0669(12) Uani 0.771(5) 1 d D U P B 1
H24A H 0.140899 0.372065 0.559395 0.100 Uiso 0.771(5) 1 calc R U P B 1
H24B H 0.206095 0.397437 0.644387 0.100 Uiso 0.771(5) 1 calc R U P B 1
H24C H 0.172760 0.302941 0.594111 0.100 Uiso 0.771(5) 1 calc R U P B 1
C25 C 0.3847(4) 0.3861(4) 0.61765(19) 0.0725(13) Uani 0.771(5) 1 d D U P B 1
H25A H 0.364552 0.323191 0.609340 0.109 Uiso 0.771(5) 1 calc R U P B 1
H25B H 0.393729 0.409556 0.670099 0.109 Uiso 0.771(5) 1 calc R U P B 1
H25C H 0.451998 0.415835 0.604172 0.109 Uiso 0.771(5) 1 calc R U P B 1
C17 C 0.86648(18) 0.06465(18) 0.52780(12) 0.0457(5) Uani 1 1 d D U . . .
C19 C 0.9818(11) 0.0968(14) 0.5664(13) 0.073(5) Uani 0.213(8) 1 d D U P C 1
H19A H 1.026301 0.132191 0.537490 0.109 Uiso 0.213(8) 1 calc R U P C 1
H19B H 0.997448 0.046731 0.571024 0.109 Uiso 0.213(8) 1 calc R U P C 1
H19C H 0.997147 0.132673 0.615854 0.109 Uiso 0.213(8) 1 calc R U P C 1
C18 C 0.8465(19) 0.1473(11) 0.5186(9) 0.089(5) Uani 0.213(8) 1 d D U P C 1
H18A H 0.827182 0.167713 0.562428 0.134 Uiso 0.213(8) 1 calc R U P C 1
H18B H 0.788326 0.131519 0.474330 0.134 Uiso 0.213(8) 1 calc R U P C 1
H18C H 0.911670 0.194014 0.513276 0.134 Uiso 0.213(8) 1 calc R U P C 1
C20 C 0.7952(16) 0.0355(15) 0.5696(9) 0.096(6) Uani 0.213(8) 1 d . U P C 1
H20A H 0.791208 -0.020076 0.580300 0.143 Uiso 0.213(8) 1 calc R U P C 1
H20B H 0.724588 0.026671 0.542277 0.143 Uiso 0.213(8) 1 calc R U P C 1
H20C H 0.818632 0.078925 0.616336 0.143 Uiso 0.213(8) 1 calc R U P C 1
C10A C 0.9742(10) 0.3616(6) 0.4364(4) 0.081(3) Uani 0.322(6) 1 d D U P A 2
H10D H 0.907452 0.314928 0.439543 0.122 Uiso 0.322(6) 1 calc R U P A 2
H10E H 1.002133 0.409260 0.480691 0.122 Uiso 0.322(6) 1 calc R U P A 2
H10F H 1.026572 0.338363 0.433159 0.122 Uiso 0.322(6) 1 calc R U P A 2
C8A C 1.0559(7) 0.4545(7) 0.3553(6) 0.098(5) Uani 0.322(6) 1 d D U P A 2
H8AA H 1.094438 0.420006 0.344245 0.147 Uiso 0.322(6) 1 calc R U P A 2
H8AB H 1.097688 0.500050 0.400698 0.147 Uiso 0.322(6) 1 calc R U P A 2
H8AC H 1.044683 0.481851 0.313947 0.147 Uiso 0.322(6) 1 calc R U P A 2
C9A C 0.8851(7) 0.4442(6) 0.3810(5) 0.070(3) Uani 0.322(6) 1 d D U P A 2
H9AA H 0.881174 0.478172 0.343506 0.104 Uiso 0.322(6) 1 calc R U P A 2
H9AB H 0.917521 0.483554 0.430338 0.104 Uiso 0.322(6) 1 calc R U P A 2
H9AC H 0.813090 0.400998 0.379082 0.104 Uiso 0.322(6) 1 calc R U P A 2
C28A C 0.4192(6) 0.4596(8) 0.6063(5) 0.064(4) Uani 0.229(5) 1 d D U P B 2
H28D H 0.460844 0.429276 0.591828 0.096 Uiso 0.229(5) 1 calc R U P B 2
H28E H 0.432556 0.472946 0.660451 0.096 Uiso 0.229(5) 1 calc R U P B 2
H28F H 0.440278 0.514166 0.588905 0.096 Uiso 0.229(5) 1 calc R U P B 2
C25A C 0.2840(10) 0.3211(6) 0.6136(5) 0.064(3) Uani 0.229(5) 1 d D U P B 2
H25D H 0.209458 0.276933 0.596684 0.095 Uiso 0.229(5) 1 calc R U P B 2
H25E H 0.302163 0.343792 0.667266 0.095 Uiso 0.229(5) 1 calc R U P B 2
H25F H 0.330653 0.294387 0.602152 0.095 Uiso 0.229(5) 1 calc R U P B 2
C24A C 0.2302(10) 0.4376(9) 0.5844(7) 0.076(4) Uani 0.229(5) 1 d D U P B 2
H24D H 0.238995 0.484115 0.557223 0.113 Uiso 0.229(5) 1 calc R U P B 2
H24E H 0.246520 0.462212 0.637608 0.113 Uiso 0.229(5) 1 calc R U P B 2
H24F H 0.156385 0.392104 0.567329 0.113 Uiso 0.229(5) 1 calc R U P B 2
C20A C 0.7829(4) 0.0949(4) 0.5329(2) 0.0706(15) Uani 0.787(8) 1 d D U P C 2
H20D H 0.796835 0.126444 0.583898 0.106 Uiso 0.787(8) 1 calc R U P C 2
H20E H 0.712792 0.044266 0.519146 0.106 Uiso 0.787(8) 1 calc R U P C 2
H20F H 0.783991 0.134026 0.499129 0.106 Uiso 0.787(8) 1 calc R U P C 2
C18A C 0.9794(4) 0.1335(4) 0.5551(3) 0.0756(18) Uani 0.787(8) 1 d D U P C 2
H18D H 0.996695 0.153976 0.609045 0.113 Uiso 0.787(8) 1 calc R U P C 2
H18E H 0.988006 0.182845 0.531493 0.113 Uiso 0.787(8) 1 calc R U P C 2
H18F H 1.027544 0.108944 0.542660 0.113 Uiso 0.787(8) 1 calc R U P C 2
C19A C 0.8561(4) 0.0005(3) 0.58345(18) 0.0652(12) Uani 0.787(8) 1 d . U P C 2
H19D H 0.906064 -0.025330 0.580145 0.098 Uiso 0.787(8) 1 calc R U P C 2
H19E H 0.783026 -0.046226 0.570027 0.098 Uiso 0.787(8) 1 calc R U P C 2
H19F H 0.872899 0.033540 0.634302 0.098 Uiso 0.787(8) 1 calc R U P C 2
C1 C 0.42762(17) 0.74811(13) 0.47542(11) 0.0337(4) Uani 1 1 d . . . . .
C2 C 0.5183(3) 0.7401(2) 0.52550(13) 0.0578(7) Uani 1 1 d . . . . .
H2A H 0.497149 0.678623 0.527387 0.087 Uiso 1 1 calc R U . . .
H2B H 0.534938 0.775116 0.575562 0.087 Uiso 1 1 calc R U . . .
H2C H 0.581536 0.761457 0.505917 0.087 Uiso 1 1 calc R U . . .
C3 C 0.4603(3) 0.84545(16) 0.47464(15) 0.0565(7) Uani 1 1 d . . . . .
H3A H 0.527411 0.869579 0.459820 0.085 Uiso 1 1 calc R U . . .
H3B H 0.469905 0.878030 0.524339 0.085 Uiso 1 1 calc R U . . .
H3C H 0.404331 0.850541 0.439259 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3288(2) 0.7175(2) 0.50620(16) 0.0619(7) Uani 1 1 d . . . . .
H4A H 0.269037 0.718184 0.471153 0.093 Uiso 1 1 calc R U . . .
H4B H 0.344196 0.756869 0.553915 0.093 Uiso 1 1 calc R U . . .
H4C H 0.309897 0.657876 0.513217 0.093 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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
C00O O003 B02R 119.23(13) . . ?
C00M O004 B02R 117.25(13) . . ?
C00S O005 B02X 118.18(13) . . ?
C00Q O006 B02V 119.10(13) . . ?
C00J O007 B02Y 119.04(13) . . ?
C014 O008 B02Y 117.96(14) . . ?
C015 O B02V 117.09(13) . . ?
C019 O00A B02X 116.79(14) . . ?
C00F N00B B02R 119.48(13) . . ?
C00G N00B C00F 121.36(14) . . ?
C00G N00B B02R 119.07(13) . . ?
C00N N00C B02V 118.38(14) . . ?
C00V N00C C00N 122.03(15) . . ?
C00V N00C B02V 118.93(14) . . ?
C00H N00D C00U 121.78(15) . . ?
C00H N00D B02X 118.86(14) . . ?
C00U N00D B02X 119.13(14) . . ?
C00P N00E B02Y 118.58(14) . . ?
C017 N00E C00P 121.33(15) . . ?
C017 N00E B02Y 119.81(14) . . ?
N00B C00F C00H 117.68(14) . . ?
N00B C00F C00S 121.19(15) . . ?
C00S C00F C00H 120.95(15) . . ?
N00B C00G C00I 117.98(15) . . ?
N00B C00G C016 118.74(15) . . ?
C016 C00G C00I 123.23(15) . . ?
N00D C00H C00F 117.68(15) . . ?
N00D C00H C00O 121.10(15) . . ?
C00O C00H C00F 121.19(15) . . ?
C00M C00I C00G 119.51(15) . . ?
C00R C00I C00G 121.77(15) . . ?
C00R C00I C00M 118.66(16) . . ?
O007 C00J C00N 121.16(16) . . ?
O007 C00J C011 121.44(15) . . ?
C011 C00J C00N 117.36(16) . . ?
C6 C21 B02R 122.77(15) . . ?
C22 C21 C6 115.92(16) . . ?
C22 C21 B02R 121.18(15) . . ?
C00W C00L B02V 120.66(15) . . ?
C01U C00L C00W 115.64(16) . . ?
C01U C00L B02V 123.69(15) . . ?
O004 C00M C00I 120.05(15) . . ?
O004 C00M C018 119.51(15) . . ?
C018 C00M C00I 120.40(16) . . ?
N00C C00N C00J 121.21(15) . . ?
N00C C00N C00P 117.48(15) . . ?
C00J C00N C00P 121.17(16) . . ?
O003 C00O C00H 121.23(15) . . ?
O003 C00O C01G 121.00(15) . . ?
C01G C00O C00H 117.76(16) . . ?
N00E C00P C00N 117.65(15) . . ?
N00E C00P C00Q 121.11(16) . . ?
C00Q C00P C00N 121.04(16) . . ?
O006 C00Q C00P 121.48(16) . . ?
O006 C00Q C01S 120.67(15) . . ?
C01S C00Q C00P 117.81(16) . . ?
C00I C00R H00R 119.0 . . ?
C00I C00R C00X 121.93(16) . . ?
C00X C00R H00R 119.0 . . ?
O005 C00S C00F 121.10(15) . . ?
O005 C00S C01B 120.86(15) . . ?
C00F C00S C01B 117.97(16) . . ?
C12 C11 C16 115.96(17) . . ?
C12 C11 B02X 126.38(16) . . ?
C16 C11 B02X 117.64(16) . . ?
N00D C00U C01A 117.34(16) . . ?
N00D C00U C01R 118.53(16) . . ?
C01R C00U C01A 124.13(16) . . ?
N00C C00V C00Z 117.80(15) . . ?
N00C C00V C01D 117.98(16) . . ?
C01D C00V C00Z 124.22(16) . . ?
C00L C00W H00W 119.1 . . ?
C01W C00W C00L 121.85(16) . . ?
C01W C00W H00W 119.1 . . ?
C00R C00X C00Y 118.81(16) . . ?
C00R C00X C025 122.03(17) . . ?
C025 C00X C00Y 119.15(16) . . ?
C018 C00Y C00X 118.84(16) . . ?
C018 C00Y C020 122.51(17) . . ?
C020 C00Y C00X 118.65(17) . . ?
C015 C00Z C00V 119.60(16) . . ?
C01N C00Z C00V 122.17(16) . . ?
C01N C00Z C015 118.19(17) . . ?
C024 C010 C026 115.33(17) . . ?
C024 C010 B02Y 125.20(16) . . ?
C026 C010 B02Y 119.46(16) . . ?
C00J C011 H011 119.8 . . ?
C01D C011 C00J 120.37(16) . . ?
C01D C011 H011 119.8 . . ?
C01E C012 C01C 119.06(17) . . ?
C01E C012 C021 123.13(18) . . ?
C021 C012 C01C 117.81(17) . . ?
C014 C013 C017 119.96(16) . . ?
C01F C013 C014 118.92(17) . . ?
C01F C013 C017 121.03(16) . . ?
O008 C014 C013 120.14(16) . . ?
O008 C014 C01E 119.74(16) . . ?
C01E C014 C013 120.04(17) . . ?
O C015 C00Z 119.97(16) . . ?
O C015 C01L 119.19(16) . . ?
C01L C015 C00Z 120.79(16) . . ?
C00G C016 H016 119.5 . . ?
C01B C016 C00G 120.92(16) . . ?
C01B C016 H016 119.5 . . ?
N00E C017 C013 117.94(15) . . ?
N00E C017 C01Q 118.84(16) . . ?
C01Q C017 C013 123.22(16) . . ?
C00M C018 C00Y 121.35(16) . . ?
C00M C018 H018 119.3 . . ?
C00Y C018 H018 119.3 . . ?
O00A C019 C01A 120.17(16) . . ?
O00A C019 C028 119.50(18) . . ?
C028 C019 C01A 120.29(18) . . ?
C019 C01A C00U 119.41(16) . . ?
C01H C01A C00U 121.50(17) . . ?
C01H C01A C019 119.00(17) . . ?
C00S C01B H01B 120.1 . . ?
C016 C01B C00S 119.79(16) . . ?
C016 C01B H01B 120.1 . . ?
C01F C01C C012 118.69(17) . . ?
C01F C01C C01J 121.22(18) . . ?
C01J C01C C012 120.09(17) . . ?
C00V C01D H01D 119.5 . . ?
C011 C01D C00V 121.00(16) . . ?
C011 C01D H01D 119.5 . . ?
C012 C01E H01E 119.4 . . ?
C014 C01E C012 121.18(17) . . ?
C014 C01E H01E 119.4 . . ?
C013 C01F C01C 122.07(17) . . ?
C013 C01F H01F 119.0 . . ?
C01C C01F H01F 119.0 . . ?
C00O C01G H01G 120.0 . . ?
C01R C01G C00O 119.94(17) . . ?
C01R C01G H01G 120.0 . . ?
C01A C01H H01H 119.2 . . ?
C01A C01H C01T 121.61(19) . . ?
C01T C01H H01H 119.2 . . ?
C5 C26 C7 120.93(17) . . ?
C23 C26 C5 116.86(16) . . ?
C23 C26 C7 122.20(17) . . ?
C01C C01J H01J 119.7 . . ?
C02D C01J C01C 120.67(19) . . ?
C02D C01J H01J 119.7 . . ?
C01N C01K C01X 118.90(17) . . ?
C01N C01K C02H 122.10(18) . . ?
C02H C01K C01X 119.00(17) . . ?
C015 C01L H01L 119.4 . . ?
C015 C01L C01X 121.25(17) . . ?
C01X C01L H01L 119.4 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.20(17) . . ?
C13 C12 H12 118.9 . . ?
C00Z C01N C01K 122.04(17) . . ?
C00Z C01N H01N 119.0 . . ?
C01K C01N H01N 119.0 . . ?
C01W C01O C1 122.30(17) . . ?
C027 C01O C01W 116.56(17) . . ?
C027 C01O C1 121.12(17) . . ?
C21 C6 H6 118.9 . . ?
C5 C6 C21 122.21(17) . . ?
C5 C6 H6 118.9 . . ?
C017 C01Q H01Q 119.6 . . ?
C01S C01Q C017 120.75(17) . . ?
C01S C01Q H01Q 119.6 . . ?
C00U C01R H01R 119.6 . . ?
C01G C01R C00U 120.87(17) . . ?
C01G C01R H01R 119.6 . . ?
C00Q C01S H01S 120.0 . . ?
C01Q C01S C00Q 119.97(16) . . ?
C01Q C01S H01S 120.0 . . ?
C01H C01T C02B 118.77(18) . . ?
C01H C01T C02N 122.0(2) . . ?
C02B C01T C02N 119.20(19) . . ?
C00L C01U H01U 118.7 . . ?
C027 C01U C00L 122.57(17) . . ?
C027 C01U H01U 118.7 . . ?
C02E C01V C02M 116.48(18) . . ?
C02E C01V C27 121.30(18) . . ?
C02M C01V C27 122.17(18) . . ?
C00W C01W C01O 121.85(17) . . ?
C00W C01W H01W 119.1 . . ?
C01O C01W H01W 119.1 . . ?
C01L C01X C01K 118.79(17) . . ?
C01L C01X C023 122.20(17) . . ?
C023 C01X C01K 118.99(17) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.06(17) . . ?
C23 C22 H22 119.0 . . ?
C26 C5 H5 119.3 . . ?
C6 C5 C26 121.33(17) . . ?
C6 C5 H5 119.3 . . ?
C00Y C020 H020 119.7 . . ?
C02P C020 C00Y 120.67(19) . . ?
C02P C020 H020 119.7 . . ?
C012 C021 H021 119.7 . . ?
C02K C021 C012 120.60(19) . . ?
C02K C021 H021 119.7 . . ?
C13 C14 C17 122.1(2) . . ?
C15 C14 C13 116.77(18) . . ?
C15 C14 C17 121.08(19) . . ?
C01X C023 H023 119.9 . . ?
C02G C023 C01X 120.23(19) . . ?
C02G C023 H023 119.9 . . ?
C010 C024 H024 118.6 . . ?
C010 C024 C02E 122.73(17) . . ?
C02E C024 H024 118.6 . . ?
C00X C025 H025 119.7 . . ?
C02A C025 C00X 120.54(19) . . ?
C02A C025 H025 119.7 . . ?
C010 C026 H026 119.0 . . ?
C02M C026 C010 122.08(18) . . ?
C02M C026 H026 119.0 . . ?
C01O C027 C01U 121.48(17) . . ?
C01O C027 H027 119.3 . . ?
C01U C027 H027 119.3 . . ?
C019 C028 H028 119.5 . . ?
C019 C028 C02B 121.0(2) . . ?
C02B C028 H028 119.5 . . ?
C26 C23 H23 119.2 . . ?
C22 C23 C26 121.61(17) . . ?
C22 C23 H23 119.2 . . ?
C025 C02A H02A 119.8 . . ?
C025 C02A C02P 120.32(18) . . ?
C02P C02A H02A 119.8 . . ?
C01T C02B C02T 118.6(2) . . ?
C028 C02B C01T 119.32(17) . . ?
C028 C02B C02T 122.1(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.38(18) . . ?
C14 C13 H13 119.3 . . ?
C01J C02D H02D 120.3 . . ?
C01J C02D C02K 119.31(19) . . ?
C02K C02D H02D 120.3 . . ?
C01V C02E C024 121.52(18) . . ?
C01V C02E H02E 119.2 . . ?
C024 C02E H02E 119.2 . . ?
C023 C02G H02G 119.6 . . ?
C023 C02G C02L 120.82(19) . . ?
C02L C02G H02G 119.6 . . ?
C01K C02H H02H 119.7 . . ?
C02L C02H C01K 120.50(19) . . ?
C02L C02H H02H 119.7 . . ?
C11 C16 H16 119.0 . . ?
C15 C16 C11 122.09(19) . . ?
C15 C16 H16 119.0 . . ?
C021 C02K C02D 121.46(19) . . ?
C021 C02K H02K 119.3 . . ?
C02D C02K H02K 119.3 . . ?
C02G C02L H02L 119.8 . . ?
C02H C02L C02G 120.44(19) . . ?
C02H C02L H02L 119.8 . . ?
C01V C02M H02M 119.1 . . ?
C026 C02M C01V 121.85(18) . . ?
C026 C02M H02M 119.1 . . ?
C01T C02N H02N 119.7 . . ?
C02U C02N C01T 120.6(2) . . ?
C02U C02N H02N 119.7 . . ?
C020 C02P C02A 120.66(18) . . ?
C020 C02P H02P 119.7 . . ?
C02A C02P H02P 119.7 . . ?
O003 B02R N00B 107.61(13) . . ?
O003 B02R C21 112.32(14) . . ?
O004 B02R O003 105.75(13) . . ?
O004 B02R N00B 107.55(13) . . ?
O004 B02R C21 113.97(14) . . ?
C21 B02R N00B 109.33(13) . . ?
C14 C15 C16 121.58(19) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C02B C02T H02T 119.8 . . ?
C02W C02T C02B 120.5(2) . . ?
C02W C02T H02T 119.8 . . ?
C02N C02U H02U 119.9 . . ?
C02N C02U C02W 120.2(2) . . ?
C02W C02U H02U 119.9 . . ?
O006 B02V N00C 107.95(14) . . ?
O006 B02V C00L 114.52(14) . . ?
O B02V O006 104.18(14) . . ?
O B02V N00C 107.70(14) . . ?
O B02V C00L 114.84(15) . . ?
N00C B02V C00L 107.30(13) . . ?
C02T C02W C02U 120.9(2) . . ?
C02T C02W H02W 119.5 . . ?
C02U C02W H02W 119.5 . . ?
O005 B02X N00D 107.98(13) . . ?
O005 B02X C11 111.14(15) . . ?
O00A B02X O005 105.05(14) . . ?
O00A B02X N00D 107.59(14) . . ?
O00A B02X C11 116.27(15) . . ?
N00D B02X C11 108.48(14) . . ?
O007 B02Y N00E 106.87(14) . . ?
O007 B02Y C010 113.99(15) . . ?
O008 B02Y O007 105.24(14) . . ?
O008 B02Y N00E 108.09(14) . . ?
O008 B02Y C010 113.65(15) . . ?
C010 B02Y N00E 108.64(14) . . ?
Cl1 C032 Cl 110.6(2) . . ?
Cl1 C032 H03A 109.5 . . ?
Cl1 C032 H03B 109.5 . . ?
Cl C032 H03A 109.5 . . ?
Cl C032 H03B 109.5 . . ?
H03A C032 H03B 108.1 . . ?
C26 C7 C10 109.5(2) . . ?
C26 C7 C8 111.7(2) . . ?
C26 C7 C10A 110.4(3) . . ?
C10 C7 C8 104.0(3) . . ?
C9 C7 C26 108.3(2) . . ?
C9 C7 C10 111.6(4) . . ?
C9 C7 C8 111.7(4) . . ?
C8A C7 C26 110.0(4) . . ?
C8A C7 C10A 107.8(6) . . ?
C8A C7 C9A 113.6(6) . . ?
C9A C7 C26 109.3(3) . . ?
C9A C7 C10A 105.6(5) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
C01V C27 C28 110.85(19) . . ?
C01V C27 C25A 106.5(4) . . ?
C24 C27 C01V 110.9(2) . . ?
C24 C27 C28 104.5(3) . . ?
C25 C27 C01V 110.4(2) . . ?
C25 C27 C28 107.0(3) . . ?
C25 C27 C24 112.9(3) . . ?
C28A C27 C01V 109.5(4) . . ?
C28A C27 C25A 99.8(5) . . ?
C24A C27 C01V 113.4(5) . . ?
C24A C27 C28A 116.0(7) . . ?
C24A C27 C25A 110.4(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C17 C18 105.8(6) . . ?
C14 C17 C19A 108.8(2) . . ?
C19 C17 C14 109.8(9) . . ?
C19 C17 C18 107.5(9) . . ?
C20 C17 C14 120.0(7) . . ?
C20 C17 C19 116.4(14) . . ?
C20 C17 C18 95.0(14) . . ?
C20A C17 C14 109.8(2) . . ?
C20A C17 C18A 115.9(4) . . ?
C20A C17 C19A 105.2(3) . . ?
C18A C17 C14 112.1(3) . . ?
C18A C17 C19A 104.3(3) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C25A H25D 109.5 . . ?
C27 C25A H25E 109.5 . . ?
C27 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C27 C24A H24D 109.5 . . ?
C27 C24A H24E 109.5 . . ?
C27 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C01O C1 C3 111.01(17) . . ?
C2 C1 C01O 109.16(17) . . ?
C2 C1 C3 109.1(2) . . ?
C2 C1 C4 110.4(2) . . ?
C4 C1 C01O 110.64(18) . . ?
C4 C1 C3 106.5(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
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
Cl1 C032 1.761(4) . ?
Cl C032 1.776(4) . ?
O003 C00O 1.333(2) . ?
O003 B02R 1.480(2) . ?
O004 C00M 1.356(2) . ?
O004 B02R 1.447(2) . ?
O005 C00S 1.327(2) . ?
O005 B02X 1.476(2) . ?
O006 C00Q 1.326(2) . ?
O006 B02V 1.474(2) . ?
O007 C00J 1.330(2) . ?
O007 B02Y 1.486(2) . ?
O008 C014 1.356(2) . ?
O008 B02Y 1.453(2) . ?
O C015 1.356(2) . ?
O B02V 1.452(2) . ?
O00A C019 1.353(2) . ?
O00A B02X 1.445(2) . ?
N00B C00F 1.360(2) . ?
N00B C00G 1.352(2) . ?
N00B B02R 1.619(2) . ?
N00C C00N 1.361(2) . ?
N00C C00V 1.350(2) . ?
N00C B02V 1.606(2) . ?
N00D C00H 1.353(2) . ?
N00D C00U 1.354(2) . ?
N00D B02X 1.609(2) . ?
N00E C00P 1.360(2) . ?
N00E C017 1.349(2) . ?
N00E B02Y 1.615(2) . ?
C00F C00H 1.455(2) . ?
C00F C00S 1.397(2) . ?
C00G C00I 1.467(2) . ?
C00G C016 1.407(2) . ?
C00H C00O 1.399(2) . ?
C00I C00M 1.429(2) . ?
C00I C00R 1.380(2) . ?
C00J C00N 1.400(2) . ?
C00J C011 1.393(2) . ?
C21 C6 1.400(2) . ?
C21 C22 1.396(2) . ?
C21 B02R 1.605(2) . ?
C00L C00W 1.399(2) . ?
C00L C01U 1.397(2) . ?
C00L B02V 1.610(3) . ?
C00M C018 1.370(2) . ?
C00N C00P 1.451(2) . ?
C00O C01G 1.396(2) . ?
C00P C00Q 1.399(2) . ?
C00Q C01S 1.395(3) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.409(2) . ?
C00S C01B 1.402(2) . ?
C11 C12 1.388(3) . ?
C11 C16 1.395(3) . ?
C11 B02X 1.610(3) . ?
C00U C01A 1.471(2) . ?
C00U C01R 1.396(3) . ?
C00V C00Z 1.472(2) . ?
C00V C01D 1.405(2) . ?
C00W H00W 0.9500 . ?
C00W C01W 1.389(3) . ?
C00X C00Y 1.425(3) . ?
C00X C025 1.423(3) . ?
C00Y C018 1.410(3) . ?
C00Y C020 1.419(3) . ?
C00Z C015 1.431(2) . ?
C00Z C01N 1.380(3) . ?
C010 C024 1.390(3) . ?
C010 C026 1.402(3) . ?
C010 B02Y 1.605(3) . ?
C011 H011 0.9500 . ?
C011 C01D 1.374(3) . ?
C012 C01C 1.422(3) . ?
C012 C01E 1.417(3) . ?
C012 C021 1.421(3) . ?
C013 C014 1.429(3) . ?
C013 C017 1.468(3) . ?
C013 C01F 1.381(3) . ?
C014 C01E 1.377(3) . ?
C015 C01L 1.370(3) . ?
C016 H016 0.9500 . ?
C016 C01B 1.368(3) . ?
C017 C01Q 1.402(3) . ?
C018 H018 0.9500 . ?
C019 C01A 1.430(3) . ?
C019 C028 1.368(3) . ?
C01A C01H 1.382(3) . ?
C01B H01B 0.9500 . ?
C01C C01F 1.409(3) . ?
C01C C01J 1.415(3) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01R 1.376(3) . ?
C01H H01H 0.9500 . ?
C01H C01T 1.409(3) . ?
C26 C5 1.397(3) . ?
C26 C23 1.391(3) . ?
C26 C7 1.532(3) . ?
C01J H01J 0.9500 . ?
C01J C02D 1.371(3) . ?
C01K C01N 1.412(3) . ?
C01K C01X 1.424(3) . ?
C01K C02H 1.421(3) . ?
C01L H01L 0.9500 . ?
C01L C01X 1.408(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(3) . ?
C01N H01N 0.9500 . ?
C01O C01W 1.397(3) . ?
C01O C027 1.387(3) . ?
C01O C1 1.538(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C01S 1.372(3) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01T C02B 1.420(3) . ?
C01T C02N 1.420(3) . ?
C01U H01U 0.9500 . ?
C01U C027 1.388(3) . ?
C01V C02E 1.385(3) . ?
C01V C02M 1.394(3) . ?
C01V C27 1.539(3) . ?
C01W H01W 0.9500 . ?
C01X C023 1.423(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C5 H5 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02P 1.369(3) . ?
C021 H021 0.9500 . ?
C021 C02K 1.367(3) . ?
C14 C13 1.392(3) . ?
C14 C15 1.385(3) . ?
C14 C17 1.535(3) . ?
C023 H023 0.9500 . ?
C023 C02G 1.365(3) . ?
C024 H024 0.9500 . ?
C024 C02E 1.392(3) . ?
C025 H025 0.9500 . ?
C025 C02A 1.366(3) . ?
C026 H026 0.9500 . ?
C026 C02M 1.388(3) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02B 1.413(3) . ?
C23 H23 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02P 1.411(3) . ?
C02B C02T 1.421(3) . ?
C13 H13 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C02K 1.410(3) . ?
C02E H02E 0.9500 . ?
C02G H02G 0.9500 . ?
C02G C02L 1.412(3) . ?
C02H H02H 0.9500 . ?
C02H C02L 1.364(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.392(3) . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02N C02U 1.369(3) . ?
C02P H02P 0.9500 . ?
C15 H15 0.9500 . ?
C02T H02T 0.9500 . ?
C02T C02W 1.371(4) . ?
C02U H02U 0.9500 . ?
C02U C02W 1.400(4) . ?
C02W H02W 0.9500 . ?
C032 H03A 0.9900 . ?
C032 H03B 0.9900 . ?
C7 C10 1.536(4) . ?
C7 C8 1.538(4) . ?
C7 C9 1.475(4) . ?
C7 C10A 1.566(7) . ?
C7 C8A 1.460(7) . ?
C7 C9A 1.518(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C27 C28 1.573(4) . ?
C27 C24 1.524(4) . ?
C27 C25 1.476(4) . ?
C27 C28A 1.530(8) . ?
C27 C25A 1.627(8) . ?
C27 C24A 1.411(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C17 C19 1.497(10) . ?
C17 C18 1.576(10) . ?
C17 C20 1.368(16) . ?
C17 C20A 1.484(4) . ?
C17 C18A 1.496(5) . ?
C17 C19A 1.598(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C1 C2 1.516(3) . ?
C1 C3 1.544(3) . ?
C1 C4 1.532(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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
_geom_torsion_publ_flag
O003 C00O C01G C01R -179.06(17) . . . . ?
O004 C00M C018 C00Y 177.14(15) . . . . ?
O005 C00S C01B C016 -176.66(15) . . . . ?
O006 C00Q C01S C01Q -177.28(17) . . . . ?
O007 C00J C00N N00C 179.71(15) . . . . ?
O007 C00J C00N C00P 4.1(2) . . . . ?
O007 C00J C011 C01D -178.67(16) . . . . ?
O008 C014 C01E C012 175.90(15) . . . . ?
O C015 C01L C01X 179.69(15) . . . . ?
O00A C019 C01A C00U -2.4(3) . . . . ?
O00A C019 C01A C01H -178.89(16) . . . . ?
O00A C019 C028 C02B 178.64(17) . . . . ?
N00B C00F C00H N00D 172.26(14) . . . . ?
N00B C00F C00H C00O -9.8(2) . . . . ?
N00B C00F C00S O005 178.27(14) . . . . ?
N00B C00F C00S C01B 1.2(2) . . . . ?
N00B C00G C00I C00M 13.8(2) . . . . ?
N00B C00G C00I C00R -169.06(15) . . . . ?
N00B C00G C016 C01B 1.4(2) . . . . ?
N00C C00N C00P N00E 176.02(14) . . . . ?
N00C C00N C00P C00Q -9.0(2) . . . . ?
N00C C00V C00Z C015 12.4(2) . . . . ?
N00C C00V C00Z C01N -169.86(16) . . . . ?
N00C C00V C01D C011 1.9(3) . . . . ?
N00D C00H C00O O003 179.85(14) . . . . ?
N00D C00H C00O C01G -0.2(2) . . . . ?
N00D C00U C01A C019 14.8(2) . . . . ?
N00D C00U C01A C01H -168.81(16) . . . . ?
N00D C00U C01R C01G 0.1(3) . . . . ?
N00E C00P C00Q O006 -178.97(15) . . . . ?
N00E C00P C00Q C01S 3.3(3) . . . . ?
N00E C017 C01Q C01S 2.9(3) . . . . ?
C00F N00B C00G C00I -177.31(14) . . . . ?
C00F N00B C00G C016 0.2(2) . . . . ?
C00F N00B B02R O003 33.75(19) . . . . ?
C00F N00B B02R O004 147.27(14) . . . . ?
C00F N00B B02R C21 -88.51(17) . . . . ?
C00F C00H C00O O003 1.9(2) . . . . ?
C00F C00H C00O C01G -178.09(16) . . . . ?
C00F C00S C01B C016 0.5(2) . . . . ?
C00G N00B C00F C00H 173.68(14) . . . . ?
C00G N00B C00F C00S -1.5(2) . . . . ?
C00G N00B B02R O003 -149.71(14) . . . . ?
C00G N00B B02R O004 -36.19(19) . . . . ?
C00G N00B B02R C21 88.03(17) . . . . ?
C00G C00I C00M O004 -0.9(2) . . . . ?
C00G C00I C00M C018 176.84(15) . . . . ?
C00G C00I C00R C00X -176.06(15) . . . . ?
C00G C016 C01B C00S -1.7(3) . . . . ?
C00H N00D C00U C01A -178.91(15) . . . . ?
C00H N00D C00U C01R 0.7(2) . . . . ?
C00H N00D B02X O005 34.7(2) . . . . ?
C00H N00D B02X O00A 147.66(14) . . . . ?
C00H N00D B02X C11 -85.79(17) . . . . ?
C00H C00F C00S O005 3.2(2) . . . . ?
C00H C00F C00S C01B -173.89(15) . . . . ?
C00H C00O C01G C01R 1.0(3) . . . . ?
C00I C00G C016 C01B 178.81(16) . . . . ?
C00I C00M C018 C00Y -0.6(3) . . . . ?
C00I C00R C00X C00Y -0.8(3) . . . . ?
C00I C00R C00X C025 179.68(16) . . . . ?
C00J O007 B02Y O008 -158.57(14) . . . . ?
C00J O007 B02Y N00E -43.80(19) . . . . ?
C00J O007 B02Y C010 76.23(19) . . . . ?
C00J C00N C00P N00E -8.2(2) . . . . ?
C00J C00N C00P C00Q 166.82(16) . . . . ?
C00J C011 C01D C00V -0.9(3) . . . . ?
C21 C6 C5 C26 1.4(3) . . . . ?
C21 C22 C23 C26 1.1(3) . . . . ?
C00L C00W C01W C01O 0.9(3) . . . . ?
C00L C01U C027 C01O 1.1(3) . . . . ?
C00M O004 B02R O003 164.31(13) . . . . ?
C00M O004 B02R N00B 49.55(18) . . . . ?
C00M O004 B02R C21 -71.82(18) . . . . ?
C00M C00I C00R C00X 1.1(2) . . . . ?
C00N N00C C00V C00Z 179.79(14) . . . . ?
C00N N00C C00V C01D -0.8(2) . . . . ?
C00N N00C B02V O006 38.40(19) . . . . ?
C00N N00C B02V O 150.35(14) . . . . ?
C00N N00C B02V C00L -85.50(17) . . . . ?
C00N C00J C011 C01D -1.0(3) . . . . ?
C00N C00P C00Q O006 6.2(3) . . . . ?
C00N C00P C00Q C01S -171.58(16) . . . . ?
C00O O003 B02R O004 -156.87(14) . . . . ?
C00O O003 B02R N00B -42.15(19) . . . . ?
C00O O003 B02R C21 78.23(18) . . . . ?
C00O C01G C01R C00U -0.9(3) . . . . ?
C00P N00E C017 C013 -178.99(15) . . . . ?
C00P N00E C017 C01Q 0.9(2) . . . . ?
C00P N00E B02Y O007 38.9(2) . . . . ?
C00P N00E B02Y O008 151.77(14) . . . . ?
C00P N00E B02Y C010 -84.48(18) . . . . ?
C00P C00Q C01S C01Q 0.5(3) . . . . ?
C00Q O006 B02V O -156.30(14) . . . . ?
C00Q O006 B02V N00C -42.0(2) . . . . ?
C00Q O006 B02V C00L 77.43(19) . . . . ?
C00R C00I C00M O004 -178.13(15) . . . . ?
C00R C00I C00M C018 -0.4(2) . . . . ?
C00R C00X C00Y C018 -0.2(2) . . . . ?
C00R C00X C00Y C020 179.83(16) . . . . ?
C00R C00X C025 C02A 179.60(17) . . . . ?
C00S O005 B02X O00A -159.16(14) . . . . ?
C00S O005 B02X N00D -44.56(19) . . . . ?
C00S O005 B02X C11 74.30(18) . . . . ?
C00S C00F C00H N00D -12.5(2) . . . . ?
C00S C00F C00H C00O 165.45(16) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C11 C16 C15 C14 -0.5(4) . . . . ?
C00U N00D C00H C00F 177.31(14) . . . . ?
C00U N00D C00H C00O -0.7(2) . . . . ?
C00U N00D B02X O005 -150.69(14) . . . . ?
C00U N00D B02X O00A -37.8(2) . . . . ?
C00U N00D B02X C11 88.77(17) . . . . ?
C00U C01A C01H C01T -175.37(17) . . . . ?
C00V N00C C00N C00J -1.1(2) . . . . ?
C00V N00C C00N C00P 174.67(15) . . . . ?
C00V N00C B02V O006 -150.70(14) . . . . ?
C00V N00C B02V O -38.8(2) . . . . ?
C00V N00C B02V C00L 85.39(17) . . . . ?
C00V C00Z C015 O -1.7(2) . . . . ?
C00V C00Z C015 C01L 175.62(16) . . . . ?
C00V C00Z C01N C01K -177.18(16) . . . . ?
C00W C00L C01U C027 0.8(3) . . . . ?
C00W C00L B02V O006 72.3(2) . . . . ?
C00W C00L B02V O -48.2(2) . . . . ?
C00W C00L B02V N00C -167.88(15) . . . . ?
C00X C00Y C018 C00M 0.9(3) . . . . ?
C00X C00Y C020 C02P 0.6(3) . . . . ?
C00X C025 C02A C02P 0.5(3) . . . . ?
C00Y C00X C025 C02A 0.1(3) . . . . ?
C00Y C020 C02P C02A 0.0(3) . . . . ?
C00Z C00V C01D C011 -178.81(16) . . . . ?
C00Z C015 C01L C01X 2.4(3) . . . . ?
C010 C024 C02E C01V 0.4(3) . . . . ?
C010 C026 C02M C01V 0.6(4) . . . . ?
C011 C00J C00N N00C 2.0(2) . . . . ?
C011 C00J C00N C00P -173.63(16) . . . . ?
C012 C01C C01F C013 -1.8(3) . . . . ?
C012 C01C C01J C02D 0.0(3) . . . . ?
C012 C021 C02K C02D 1.2(3) . . . . ?
C013 C014 C01E C012 -1.0(3) . . . . ?
C013 C017 C01Q C01S -177.21(17) . . . . ?
C014 O008 B02Y O007 160.43(14) . . . . ?
C014 O008 B02Y N00E 46.51(19) . . . . ?
C014 O008 B02Y C010 -74.17(19) . . . . ?
C014 C013 C017 N00E 10.8(2) . . . . ?
C014 C013 C017 C01Q -169.06(17) . . . . ?
C014 C013 C01F C01C 0.1(3) . . . . ?
C015 O B02V O006 164.27(13) . . . . ?
C015 O B02V N00C 49.79(19) . . . . ?
C015 O B02V C00L -69.67(19) . . . . ?
C015 C00Z C01N C01K 0.6(3) . . . . ?
C015 C01L C01X C01K -0.8(3) . . . . ?
C015 C01L C01X C023 177.48(17) . . . . ?
C016 C00G C00I C00M -163.67(16) . . . . ?
C016 C00G C00I C00R 13.5(3) . . . . ?
C017 N00E C00P C00N 170.99(15) . . . . ?
C017 N00E C00P C00Q -4.0(2) . . . . ?
C017 N00E B02Y O007 -147.02(15) . . . . ?
C017 N00E B02Y O008 -34.2(2) . . . . ?
C017 N00E B02Y C010 89.56(18) . . . . ?
C017 C013 C014 O008 1.2(2) . . . . ?
C017 C013 C014 C01E 178.04(16) . . . . ?
C017 C013 C01F C01C -176.62(16) . . . . ?
C017 C01Q C01S C00Q -3.6(3) . . . . ?
C018 C00Y C020 C02P -179.39(18) . . . . ?
C019 O00A B02X O005 165.41(14) . . . . ?
C019 O00A B02X N00D 50.54(19) . . . . ?
C019 O00A B02X C11 -71.3(2) . . . . ?
C019 C01A C01H C01T 1.1(3) . . . . ?
C019 C028 C02B C01T -0.5(3) . . . . ?
C019 C028 C02B C02T 178.89(19) . . . . ?
C01A C00U C01R C01G 179.70(17) . . . . ?
C01A C019 C028 C02B 1.1(3) . . . . ?
C01A C01H C01T C02B -0.5(3) . . . . ?
C01A C01H C01T C02N 178.62(18) . . . . ?
C01C C012 C01E C014 -0.7(3) . . . . ?
C01C C012 C021 C02K -2.6(3) . . . . ?
C01C C01J C02D C02K -1.4(3) . . . . ?
C01D C00V C00Z C015 -166.95(16) . . . . ?
C01D C00V C00Z C01N 10.8(3) . . . . ?
C01E C012 C01C C01F 2.1(3) . . . . ?
C01E C012 C01C C01J -178.21(16) . . . . ?
C01E C012 C021 C02K 177.64(18) . . . . ?
C01F C013 C014 O008 -175.55(16) . . . . ?
C01F C013 C014 C01E 1.3(3) . . . . ?
C01F C013 C017 N00E -172.52(16) . . . . ?
C01F C013 C017 C01Q 7.6(3) . . . . ?
C01F C01C C01J C02D 179.68(18) . . . . ?
C01H C01T C02B C028 0.2(3) . . . . ?
C01H C01T C02B C02T -179.20(18) . . . . ?
C01H C01T C02N C02U 179.52(19) . . . . ?
C01J C01C C01F C013 178.52(17) . . . . ?
C01J C02D C02K C021 0.8(3) . . . . ?
C01K C01X C023 C02G 0.4(3) . . . . ?
C01K C02H C02L C02G 0.0(3) . . . . ?
C01L C01X C023 C02G -177.91(18) . . . . ?
C12 C11 C16 C15 1.5(3) . . . . ?
C12 C11 B02X O005 -124.89(18) . . . . ?
C12 C11 B02X O00A 115.0(2) . . . . ?
C12 C11 B02X N00D -6.3(2) . . . . ?
C01N C00Z C015 O -179.55(15) . . . . ?
C01N C00Z C015 C01L -2.2(3) . . . . ?
C01N C01K C01X C01L -0.8(3) . . . . ?
C01N C01K C01X C023 -179.13(17) . . . . ?
C01N C01K C02H C02L 178.92(19) . . . . ?
C6 C21 C22 C23 -0.2(3) . . . . ?
C6 C21 B02R O003 -62.3(2) . . . . ?
C6 C21 B02R O004 177.45(15) . . . . ?
C6 C21 B02R N00B 57.1(2) . . . . ?
C01R C00U C01A C019 -164.82(17) . . . . ?
C01R C00U C01A C01H 11.6(3) . . . . ?
C01T C02B C02T C02W -0.8(3) . . . . ?
C01T C02N C02U C02W 0.1(3) . . . . ?
C01U C00L C00W C01W -1.8(3) . . . . ?
C01U C00L B02V O006 -108.74(19) . . . . ?
C01U C00L B02V O 130.73(18) . . . . ?
C01U C00L B02V N00C 11.1(2) . . . . ?
C01W C01O C027 C01U -2.0(3) . . . . ?
C01W C01O C1 C2 -86.5(2) . . . . ?
C01W C01O C1 C3 33.9(3) . . . . ?
C01W C01O C1 C4 151.8(2) . . . . ?
C01X C01K C01N C00Z 0.9(3) . . . . ?
C01X C01K C02H C02L -0.4(3) . . . . ?
C01X C023 C02G C02L -0.8(3) . . . . ?
C22 C21 C6 C5 -1.1(3) . . . . ?
C22 C21 B02R O003 113.36(17) . . . . ?
C22 C21 B02R O004 -6.9(2) . . . . ?
C22 C21 B02R N00B -127.25(16) . . . . ?
C5 C26 C23 C22 -0.8(3) . . . . ?
C5 C26 C7 C10 47.0(3) . . . . ?
C5 C26 C7 C8 161.6(3) . . . . ?
C5 C26 C7 C9 -74.9(4) . . . . ?
C5 C26 C7 C10A -21.8(6) . . . . ?
C5 C26 C7 C8A 97.0(7) . . . . ?
C5 C26 C7 C9A -137.5(5) . . . . ?
C020 C00Y C018 C00M -179.13(17) . . . . ?
C021 C012 C01C C01F -177.72(16) . . . . ?
C021 C012 C01C C01J 2.0(3) . . . . ?
C021 C012 C01E C014 179.03(17) . . . . ?
C023 C02G C02L C02H 0.6(3) . . . . ?
C024 C010 C026 C02M 0.0(3) . . . . ?
C024 C010 B02Y O007 -103.0(2) . . . . ?
C024 C010 B02Y O008 136.43(18) . . . . ?
C024 C010 B02Y N00E 16.1(2) . . . . ?
C025 C00X C00Y C018 179.33(16) . . . . ?
C025 C00X C00Y C020 -0.7(2) . . . . ?
C025 C02A C02P C020 -0.6(3) . . . . ?
C026 C010 C024 C02E -0.5(3) . . . . ?
C026 C010 B02Y O007 77.6(2) . . . . ?
C026 C010 B02Y O008 -43.0(2) . . . . ?
C026 C010 B02Y N00E -163.42(16) . . . . ?
C027 C01O C01W C00W 1.0(3) . . . . ?
C027 C01O C1 C2 91.5(2) . . . . ?
C027 C01O C1 C3 -148.1(2) . . . . ?
C027 C01O C1 C4 -30.1(3) . . . . ?
C028 C019 C01A C00U 175.18(17) . . . . ?
C028 C019 C01A C01H -1.3(3) . . . . ?
C028 C02B C02T C02W 179.8(2) . . . . ?
C23 C26 C5 C6 -0.4(3) . . . . ?
C23 C26 C7 C10 -134.3(3) . . . . ?
C23 C26 C7 C8 -19.7(4) . . . . ?
C23 C26 C7 C9 103.7(4) . . . . ?
C23 C26 C7 C10A 156.8(5) . . . . ?
C23 C26 C7 C8A -84.3(7) . . . . ?
C23 C26 C7 C9A 41.1(5) . . . . ?
C02B C01T C02N C02U -1.3(3) . . . . ?
C02B C02T C02W C02U -0.4(4) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C13 C14 C17 C19 -57.4(10) . . . . ?
C13 C14 C17 C18 58.3(10) . . . . ?
C13 C14 C17 C20 163.9(15) . . . . ?
C13 C14 C17 C20A 102.0(4) . . . . ?
C13 C14 C17 C18A -28.5(4) . . . . ?
C13 C14 C17 C19A -143.3(3) . . . . ?
C02E C01V C02M C026 -0.6(3) . . . . ?
C02E C01V C27 C28 27.4(3) . . . . ?
C02E C01V C27 C24 143.0(3) . . . . ?
C02E C01V C27 C25 -91.0(3) . . . . ?
C02E C01V C27 C28A -40.1(6) . . . . ?
C02E C01V C27 C25A -147.1(5) . . . . ?
C02E C01V C27 C24A 91.2(7) . . . . ?
C02H C01K C01N C00Z -178.46(18) . . . . ?
C02H C01K C01X C01L 178.56(17) . . . . ?
C02H C01K C01X C023 0.2(3) . . . . ?
C16 C11 C12 C13 -1.8(3) . . . . ?
C16 C11 B02X O005 53.1(2) . . . . ?
C16 C11 B02X O00A -67.0(2) . . . . ?
C16 C11 B02X N00D 171.64(16) . . . . ?
C02M C01V C02E C024 0.1(3) . . . . ?
C02M C01V C27 C28 -155.3(3) . . . . ?
C02M C01V C27 C24 -39.7(3) . . . . ?
C02M C01V C27 C25 86.3(3) . . . . ?
C02M C01V C27 C28A 137.3(6) . . . . ?
C02M C01V C27 C25A 30.2(5) . . . . ?
C02M C01V C27 C24A -91.4(7) . . . . ?
C02N C01T C02B C028 -178.95(18) . . . . ?
C02N C01T C02B C02T 1.6(3) . . . . ?
C02N C02U C02W C02T 0.8(4) . . . . ?
B02R O003 C00O C00H 27.3(2) . . . . ?
B02R O003 C00O C01G -152.72(16) . . . . ?
B02R O004 C00M C00I -34.1(2) . . . . ?
B02R O004 C00M C018 148.20(16) . . . . ?
B02R N00B C00F C00H -9.9(2) . . . . ?
B02R N00B C00F C00S 174.94(14) . . . . ?
B02R N00B C00G C00I 6.2(2) . . . . ?
B02R N00B C00G C016 -176.22(14) . . . . ?
B02R C21 C6 C5 174.80(17) . . . . ?
B02R C21 C22 C23 -176.11(17) . . . . ?
C15 C14 C13 C12 0.3(3) . . . . ?
C15 C14 C17 C19 124.8(10) . . . . ?
C15 C14 C17 C18 -119.5(10) . . . . ?
C15 C14 C17 C20 -13.9(15) . . . . ?
C15 C14 C17 C20A -75.9(4) . . . . ?
C15 C14 C17 C18A 153.7(4) . . . . ?
C15 C14 C17 C19A 38.8(3) . . . . ?
B02V O006 C00Q C00P 22.6(2) . . . . ?
B02V O006 C00Q C01S -159.72(16) . . . . ?
B02V O C015 C00Z -32.5(2) . . . . ?
B02V O C015 C01L 150.14(16) . . . . ?
B02V N00C C00N C00J 169.50(15) . . . . ?
B02V N00C C00N C00P -14.7(2) . . . . ?
B02V N00C C00V C00Z 9.2(2) . . . . ?
B02V N00C C00V C01D -171.39(15) . . . . ?
B02V C00L C00W C01W 177.24(16) . . . . ?
B02V C00L C01U C027 -178.21(17) . . . . ?
B02X O005 C00S C00F 28.3(2) . . . . ?
B02X O005 C00S C01B -154.63(16) . . . . ?
B02X O00A C019 C01A -33.5(2) . . . . ?
B02X O00A C019 C028 148.91(17) . . . . ?
B02X N00D C00H C00F -8.3(2) . . . . ?
B02X N00D C00H C00O 173.74(15) . . . . ?
B02X N00D C00U C01A 6.7(2) . . . . ?
B02X N00D C00U C01R -173.70(16) . . . . ?
B02X C11 C12 C13 176.22(17) . . . . ?
B02X C11 C16 C15 -176.63(19) . . . . ?
B02Y O007 C00J C00N 25.4(2) . . . . ?
B02Y O007 C00J C011 -156.94(16) . . . . ?
B02Y O008 C014 C013 -32.9(2) . . . . ?
B02Y O008 C014 C01E 150.20(16) . . . . ?
B02Y N00E C00P C00N -15.1(2) . . . . ?
B02Y N00E C00P C00Q 169.92(15) . . . . ?
B02Y N00E C017 C013 7.1(2) . . . . ?
B02Y N00E C017 C01Q -172.97(16) . . . . ?
B02Y C010 C024 C02E -179.96(18) . . . . ?
B02Y C010 C026 C02M 179.50(19) . . . . ?
C7 C26 C5 C6 178.29(18) . . . . ?
C7 C26 C23 C22 -179.50(18) . . . . ?
C27 C01V C02E C024 177.59(19) . . . . ?
C27 C01V C02M C026 -178.0(2) . . . . ?
C17 C14 C13 C12 -177.67(19) . . . . ?
C17 C14 C15 C16 177.5(2) . . . . ?
C1 C01O C01W C00W 179.08(17) . . . . ?
C1 C01O C027 C01U 179.89(18) . . . . ?
