#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:39:27 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300651 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/42/1574274.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_1574274
loop_
_publ_author_name
'Yu, Changjiang'
'Cheng, Chao'
'Liu, Zhangzhan'
'Ni, Zhigang'
'Zhao, Zujin'
'Lu, Hua'
'Hao, Erhong'
'Jiao, Lijuan'
_publ_section_title
;
 A novel boron-stereogenic fluorophore with dual-state circular
 polarization luminescence via a self-dispersing strategy
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              7971
_journal_page_last               7980
_journal_paper_doi               10.1039/D5SC01025J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C32 H27 B2 N3 O2'
_chemical_formula_sum            'C32 H27 B2 N3 O2'
_chemical_formula_weight         507.18
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2919b0
_audit_creation_date             2021-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r1)
;
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                92.413(3)
_cell_angle_beta                 101.539(3)
_cell_angle_gamma                93.307(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6663(7)
_cell_length_b                   10.0753(8)
_cell_length_c                   14.4164(13)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.86
_cell_volume                     1371.29(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21747
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.828
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1066 before and 0.0814 after correction.
The Ratio of minimum to maximum transmission is 0.8187.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       cube
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0188P)²+2.7376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3706
_reflns_number_total             4767
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01025j2.cif
_cod_data_source_block           mo_20210612f_0m_pl
_cod_depositor_comments
'Adding full bibliography for 1574271--1574277.cif.'
_cod_database_code               1574274
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013)
2.b Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00D), C00U(H00E,H00F,H00P)
;
_shelx_shelxl_version_number     2014/7
_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
O001 O 0.4513(2) 0.2274(2) 0.17467(16) 0.0424(6) Uani 1 1 d . . . . .
O002 O 0.6177(2) 0.6008(2) 0.26665(17) 0.0435(6) Uani 1 1 d . . . . .
N003 N 0.6212(3) 0.1563(2) 0.31379(18) 0.0357(6) Uani 1 1 d . . . . .
N004 N 0.6374(3) 0.3834(2) 0.26185(18) 0.0334(6) Uani 1 1 d . . . . .
N005 N 0.7333(3) 0.4276(2) 0.34473(18) 0.0360(6) Uani 1 1 d . . . . .
C006 C 0.7017(3) 0.2094(3) 0.4001(2) 0.0371(7) Uani 1 1 d . . . . .
C007 C 0.5736(3) 0.4861(3) 0.2242(2) 0.0348(7) Uani 1 1 d . . . . .
C008 C 0.4573(3) 0.4615(3) 0.1440(2) 0.0363(7) Uani 1 1 d . . . . .
C009 C 0.7525(3) 0.6536(3) 0.4436(2) 0.0391(7) Uani 1 1 d . . . . .
C00A C 0.7029(4) 0.1904(3) 0.1526(2) 0.0403(8) Uani 1 1 d . . . . .
C00B C 0.5811(4) 0.0284(3) 0.3264(3) 0.0449(8) Uani 1 1 d . . . . .
C00C C 0.7562(3) 0.3414(3) 0.4115(2) 0.0375(7) Uani 1 1 d . . . . .
H00C H 0.8123 0.3705 0.4698 0.045 Uiso 1 1 calc R . . . .
C00D C 0.4008(3) 0.3297(3) 0.1228(2) 0.0387(7) Uani 1 1 d . . . . .
C00E C 0.8867(4) 0.6296(3) 0.2948(2) 0.0414(8) Uani 1 1 d . . . . .
C00F C 0.7070(4) 0.1122(4) 0.4672(3) 0.0487(9) Uani 1 1 d . . . . .
C00G C 0.6313(4) 0.0003(4) 0.4204(3) 0.0522(9) Uani 1 1 d . . . . .
H00G H 0.6164 -0.0804 0.4472 0.063 Uiso 1 1 calc R . . . .
C00H C 0.3998(4) 0.5647(4) 0.0906(3) 0.0477(8) Uani 1 1 d . . . . .
H00H H 0.4392 0.6514 0.1046 0.057 Uiso 1 1 calc R . . . .
C00I C 0.8676(4) 0.7310(4) 0.4967(3) 0.0504(9) Uani 1 1 d . . . . .
H00I H 0.9466 0.7481 0.4703 0.061 Uiso 1 1 calc R . . . .
C00J C 0.8887(4) 0.7510(4) 0.2528(3) 0.0547(9) Uani 1 1 d . . . . .
H00J H 0.8153 0.8062 0.2544 0.066 Uiso 1 1 calc R . . . .
C00K C 0.2845(4) 0.3055(4) 0.0489(3) 0.0511(9) Uani 1 1 d . . . . .
H00K H 0.2442 0.2193 0.0340 0.061 Uiso 1 1 calc R . . . .
C00L C 0.2852(4) 0.5385(4) 0.0175(3) 0.0576(10) Uani 1 1 d . . . . .
H00L H 0.2463 0.6072 -0.0180 0.069 Uiso 1 1 calc R . . . .
C00M C 0.6378(4) 0.6334(4) 0.4873(3) 0.0551(10) Uani 1 1 d . . . . .
H00M H 0.5581 0.5827 0.4547 0.066 Uiso 1 1 calc R . . . .
C00N C 0.2284(4) 0.4097(4) -0.0027(3) 0.0609(11) Uani 1 1 d . . . . .
H00N H 0.1506 0.3921 -0.0521 0.073 Uiso 1 1 calc R . . . .
C00O C 0.8488(4) 0.2159(4) 0.1793(3) 0.0592(10) Uani 1 1 d . . . . .
H00O H 0.8864 0.2555 0.2391 0.071 Uiso 1 1 calc R . . . .
C00P C 0.4968(5) -0.0602(4) 0.2481(3) 0.0638(11) Uani 1 1 d . . . . .
H00A H 0.4035 -0.0294 0.2303 0.096 Uiso 1 1 calc GR . . . .
H00B H 0.4903 -0.1493 0.2687 0.096 Uiso 1 1 calc GR . . . .
H00D H 0.5420 -0.0593 0.1945 0.096 Uiso 1 1 calc GR . . . .
C00Q C 0.6536(5) 0.1293(4) 0.0637(3) 0.0577(10) Uani 1 1 d . . . . .
H00Q H 0.5568 0.1102 0.0431 0.069 Uiso 1 1 calc R . . . .
C00R C 0.9993(4) 0.5534(4) 0.2902(3) 0.0618(11) Uani 1 1 d . . . . .
H00R H 1.0032 0.4720 0.3184 0.074 Uiso 1 1 calc R . . . .
C00S C 0.8692(5) 0.7835(4) 0.5871(3) 0.0642(11) Uani 1 1 d . . . . .
H00S H 0.9480 0.8349 0.6202 0.077 Uiso 1 1 calc R . . . .
C00U C 0.7746(5) 0.1300(4) 0.5698(3) 0.0731(13) Uani 1 1 d . . . . .
H00E H 0.8674 0.0972 0.5798 0.110 Uiso 1 1 calc GR . . . .
H00F H 0.7181 0.0815 0.6064 0.110 Uiso 1 1 calc GR . . . .
H00P H 0.7819 0.2229 0.5894 0.110 Uiso 1 1 calc GR . . . .
C00W C 0.9972(5) 0.7920(5) 0.2085(3) 0.0703(13) Uani 1 1 d . . . . .
H00W H 0.9961 0.8744 0.1817 0.084 Uiso 1 1 calc R . . . .
C00X C 0.7537(5) 0.7596(5) 0.6279(3) 0.0673(12) Uani 1 1 d . . . . .
H00X H 0.7545 0.7931 0.6892 0.081 Uiso 1 1 calc R . . . .
C00Y C 1.1048(5) 0.7136(6) 0.2038(3) 0.0758(14) Uani 1 1 d . . . . .
H00Y H 1.1763 0.7410 0.1729 0.091 Uiso 1 1 calc R . . . .
C00Z C 0.6380(5) 0.6859(5) 0.5773(3) 0.0714(13) Uani 1 1 d . . . . .
H00Z H 0.5586 0.6711 0.6038 0.086 Uiso 1 1 calc R . . . .
C010 C 0.7443(6) 0.0955(5) 0.0040(3) 0.0759(14) Uani 1 1 d . . . . .
H010 H 0.7081 0.0535 -0.0553 0.091 Uiso 1 1 calc R . . . .
C011 C 1.1076(5) 0.5944(5) 0.2446(4) 0.0772(14) Uani 1 1 d . . . . .
H011 H 1.1816 0.5401 0.2421 0.093 Uiso 1 1 calc R . . . .
C012 C 0.8871(6) 0.1244(5) 0.0329(3) 0.0773(15) Uani 1 1 d . . . . .
H012 H 0.9479 0.1029 -0.0071 0.093 Uiso 1 1 calc R . . . .
C013 C 0.9401(5) 0.1846(5) 0.1200(3) 0.0768(14) Uani 1 1 d . . . . .
H013 H 1.0370 0.2045 0.1397 0.092 Uiso 1 1 calc R . . . .
B00T B 0.7576(4) 0.5853(3) 0.3424(3) 0.0362(8) Uani 1 1 d . . . . .
B00V B 0.6007(4) 0.2351(3) 0.2226(3) 0.0376(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C00D O001 B00V 119.1(2) . . ?
C007 O002 B00T 109.2(2) . . ?
C006 N003 B00V 122.2(2) . . ?
C00B N003 C006 107.4(3) . . ?
C00B N003 B00V 130.2(3) . . ?
N005 N004 B00V 126.6(2) . . ?
C007 N004 N005 108.8(2) . . ?
C007 N004 B00V 124.4(3) . . ?
N004 N005 B00T 107.4(2) . . ?
C00C N005 N004 115.9(2) . . ?
C00C N005 B00T 134.7(3) . . ?
N003 C006 C00F 108.7(3) . . ?
C00C C006 N003 121.6(3) . . ?
C00C C006 C00F 129.5(3) . . ?
O002 C007 N004 115.7(3) . . ?
O002 C007 C008 125.9(3) . . ?
N004 C007 C008 118.4(3) . . ?
C00D C008 C007 117.6(3) . . ?
C00H C008 C007 121.7(3) . . ?
C00H C008 C00D 120.7(3) . . ?
C00I C009 B00T 121.7(3) . . ?
C00M C009 C00I 115.4(3) . . ?
C00M C009 B00T 122.7(3) . . ?
C00O C00A B00V 120.4(3) . . ?
C00Q C00A C00O 116.0(3) . . ?
C00Q C00A B00V 123.5(3) . . ?
N003 C00B C00G 109.1(3) . . ?
N003 C00B C00P 122.1(3) . . ?
C00G C00B C00P 128.8(3) . . ?
N005 C00C C006 124.1(3) . . ?
N005 C00C H00C 118.0 . . ?
C006 C00C H00C 118.0 . . ?
O001 C00D C008 122.4(3) . . ?
O001 C00D C00K 119.3(3) . . ?
C00K C00D C008 118.3(3) . . ?
C00J C00E B00T 119.8(3) . . ?
C00R C00E C00J 115.9(3) . . ?
C00R C00E B00T 124.3(3) . . ?
C006 C00F C00U 126.3(3) . . ?
C00G C00F C006 106.3(3) . . ?
C00G C00F C00U 127.3(3) . . ?
C00B C00G H00G 125.7 . . ?
C00F C00G C00B 108.5(3) . . ?
C00F C00G H00G 125.7 . . ?
C008 C00H H00H 119.9 . . ?
C00L C00H C008 120.1(3) . . ?
C00L C00H H00H 119.9 . . ?
C009 C00I H00I 118.6 . . ?
C00S C00I C009 122.7(4) . . ?
C00S C00I H00I 118.6 . . ?
C00E C00J H00J 119.1 . . ?
C00W C00J C00E 121.7(4) . . ?
C00W C00J H00J 119.1 . . ?
C00D C00K H00K 120.0 . . ?
C00N C00K C00D 120.0(3) . . ?
C00N C00K H00K 120.0 . . ?
C00H C00L H00L 120.3 . . ?
C00H C00L C00N 119.3(3) . . ?
C00N C00L H00L 120.3 . . ?
C009 C00M H00M 118.8 . . ?
C00Z C00M C009 122.3(4) . . ?
C00Z C00M H00M 118.8 . . ?
C00K C00N H00N 119.2 . . ?
C00L C00N C00K 121.5(4) . . ?
C00L C00N H00N 119.2 . . ?
C00A C00O H00O 118.8 . . ?
C013 C00O C00A 122.5(4) . . ?
C013 C00O H00O 118.8 . . ?
C00B C00P H00A 109.5 . . ?
C00B C00P H00B 109.5 . . ?
C00B C00P H00D 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00D 109.5 . . ?
H00B C00P H00D 109.5 . . ?
C00A C00Q H00Q 119.0 . . ?
C00A C00Q C010 122.1(4) . . ?
C010 C00Q H00Q 119.0 . . ?
C00E C00R H00R 118.9 . . ?
C00E C00R C011 122.2(4) . . ?
C011 C00R H00R 118.9 . . ?
C00I C00S H00S 120.1 . . ?
C00X C00S C00I 119.8(4) . . ?
C00X C00S H00S 120.1 . . ?
C00F C00U H00E 109.5 . . ?
C00F C00U H00F 109.5 . . ?
C00F C00U H00P 109.5 . . ?
H00E C00U H00F 109.5 . . ?
H00E C00U H00P 109.5 . . ?
H00F C00U H00P 109.5 . . ?
C00J C00W H00W 119.6 . . ?
C00Y C00W C00J 120.7(4) . . ?
C00Y C00W H00W 119.6 . . ?
C00S C00X H00X 120.4 . . ?
C00Z C00X C00S 119.1(4) . . ?
C00Z C00X H00X 120.4 . . ?
C00W C00Y H00Y 120.2 . . ?
C00W C00Y C011 119.5(4) . . ?
C011 C00Y H00Y 120.2 . . ?
C00M C00Z H00Z 119.7 . . ?
C00X C00Z C00M 120.6(4) . . ?
C00X C00Z H00Z 119.7 . . ?
C00Q C010 H010 120.2 . . ?
C012 C010 C00Q 119.7(4) . . ?
C012 C010 H010 120.2 . . ?
C00R C011 H011 120.1 . . ?
C00Y C011 C00R 119.9(4) . . ?
C00Y C011 H011 120.1 . . ?
C010 C012 H012 119.9 . . ?
C013 C012 C010 120.1(4) . . ?
C013 C012 H012 119.9 . . ?
C00O C013 H013 120.2 . . ?
C012 C013 C00O 119.5(5) . . ?
C012 C013 H013 120.2 . . ?
O002 B00T N005 94.6(2) . . ?
O002 B00T C009 112.3(3) . . ?
O002 B00T C00E 107.0(3) . . ?
N005 B00T C009 109.8(3) . . ?
C00E B00T N005 113.0(3) . . ?
C00E B00T C009 117.7(3) . . ?
O001 B00V N003 110.9(3) . . ?
O001 B00V N004 106.1(3) . . ?
O001 B00V C00A 112.3(3) . . ?
N003 B00V N004 103.1(3) . . ?
N003 B00V C00A 112.3(3) . . ?
N004 B00V C00A 111.6(3) . . ?
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
O001 C00D 1.355(4) . ?
O001 B00V 1.467(4) . ?
O002 C007 1.293(4) . ?
O002 B00T 1.579(4) . ?
N003 C006 1.396(4) . ?
N003 C00B 1.355(4) . ?
N003 B00V 1.550(4) . ?
N004 N005 1.396(3) . ?
N004 C007 1.317(4) . ?
N004 B00V 1.570(4) . ?
N005 C00C 1.318(4) . ?
N005 B00T 1.596(4) . ?
C006 C00C 1.392(4) . ?
C006 C00F 1.401(5) . ?
C007 C008 1.443(4) . ?
C008 C00D 1.403(4) . ?
C008 C00H 1.395(4) . ?
C009 C00I 1.392(5) . ?
C009 C00M 1.390(5) . ?
C009 B00T 1.598(5) . ?
C00A C00O 1.391(5) . ?
C00A C00Q 1.379(5) . ?
C00A B00V 1.615(5) . ?
C00B C00G 1.392(5) . ?
C00B C00P 1.483(5) . ?
C00C H00C 0.9300 . ?
C00D C00K 1.388(5) . ?
C00E C00J 1.389(5) . ?
C00E C00R 1.378(5) . ?
C00E B00T 1.590(5) . ?
C00F C00G 1.381(5) . ?
C00F C00U 1.492(5) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00L 1.373(5) . ?
C00I H00I 0.9300 . ?
C00I C00S 1.383(5) . ?
C00J H00J 0.9300 . ?
C00J C00W 1.385(6) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.385(5) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.376(6) . ?
C00M H00M 0.9300 . ?
C00M C00Z 1.380(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C013 1.386(6) . ?
C00P H00A 0.9600 . ?
C00P H00B 0.9600 . ?
C00P H00D 0.9600 . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.392(6) . ?
C00R H00R 0.9300 . ?
C00R C011 1.396(6) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.376(6) . ?
C00U H00E 0.9600 . ?
C00U H00F 0.9600 . ?
C00U H00P 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.353(7) . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.366(7) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.358(7) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C012 1.370(7) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.360(7) . ?
C013 H013 0.9300 . ?
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
O001 C00D C00K C00N 177.7(3) . . . . ?
O002 C007 C008 C00D -163.7(3) . . . . ?
O002 C007 C008 C00H 14.6(5) . . . . ?
N003 C006 C00C N005 2.5(5) . . . . ?
N003 C006 C00F C00G 0.9(4) . . . . ?
N003 C006 C00F C00U -176.1(4) . . . . ?
N003 C00B C00G C00F -1.2(4) . . . . ?
N004 N005 C00C C006 6.1(4) . . . . ?
N004 N005 B00T O002 19.5(3) . . . . ?
N004 N005 B00T C009 135.2(3) . . . . ?
N004 N005 B00T C00E -91.2(3) . . . . ?
N004 C007 C008 C00D 12.5(4) . . . . ?
N004 C007 C008 C00H -169.2(3) . . . . ?
N005 N004 C007 O002 4.0(4) . . . . ?
N005 N004 C007 C008 -172.6(3) . . . . ?
N005 N004 B00V O001 147.3(3) . . . . ?
N005 N004 B00V N003 30.6(4) . . . . ?
N005 N004 B00V C00A -90.1(3) . . . . ?
C006 N003 C00B C00G 1.7(4) . . . . ?
C006 N003 C00B C00P -178.3(3) . . . . ?
C006 N003 B00V O001 -132.9(3) . . . . ?
C006 N003 B00V N004 -19.7(4) . . . . ?
C006 N003 B00V C00A 100.6(3) . . . . ?
C006 C00F C00G C00B 0.2(4) . . . . ?
C007 O002 B00T N005 -17.6(3) . . . . ?
C007 O002 B00T C009 -131.2(3) . . . . ?
C007 O002 B00T C00E 98.2(3) . . . . ?
C007 N004 N005 C00C 149.8(3) . . . . ?
C007 N004 N005 B00T -16.3(3) . . . . ?
C007 N004 B00V O001 -27.6(4) . . . . ?
C007 N004 B00V N003 -144.2(3) . . . . ?
C007 N004 B00V C00A 95.1(3) . . . . ?
C007 C008 C00D O001 0.1(5) . . . . ?
C007 C008 C00D C00K 176.8(3) . . . . ?
C007 C008 C00H C00L -177.0(3) . . . . ?
C008 C00D C00K C00N 0.9(5) . . . . ?
C008 C00H C00L C00N -0.3(6) . . . . ?
C009 C00I C00S C00X 0.1(6) . . . . ?
C009 C00M C00Z C00X -0.8(7) . . . . ?
C00A C00O C013 C012 -1.2(7) . . . . ?
C00A C00Q C010 C012 -0.7(7) . . . . ?
C00B N003 C006 C00C -178.3(3) . . . . ?
C00B N003 C006 C00F -1.6(4) . . . . ?
C00B N003 B00V O001 53.4(4) . . . . ?
C00B N003 B00V N004 166.5(3) . . . . ?
C00B N003 B00V C00A -73.2(4) . . . . ?
C00C N005 B00T O002 -142.8(3) . . . . ?
C00C N005 B00T C009 -27.0(5) . . . . ?
C00C N005 B00T C00E 106.6(4) . . . . ?
C00C C006 C00F C00G 177.2(3) . . . . ?
C00C C006 C00F C00U 0.2(6) . . . . ?
C00D O001 B00V N003 150.6(3) . . . . ?
C00D O001 B00V N004 39.3(4) . . . . ?
C00D O001 B00V C00A -82.9(3) . . . . ?
C00D C008 C00H C00L 1.1(5) . . . . ?
C00D C00K C00N C00L -0.1(6) . . . . ?
C00E C00J C00W C00Y 0.8(6) . . . . ?
C00E C00R C011 C00Y 0.7(7) . . . . ?
C00F C006 C00C N005 -173.4(3) . . . . ?
C00H C008 C00D O001 -178.1(3) . . . . ?
C00H C008 C00D C00K -1.4(5) . . . . ?
C00H C00L C00N C00K -0.2(6) . . . . ?
C00I C009 C00M C00Z -0.3(6) . . . . ?
C00I C009 B00T O002 -136.1(3) . . . . ?
C00I C009 B00T N005 120.0(3) . . . . ?
C00I C009 B00T C00E -11.2(5) . . . . ?
C00I C00S C00X C00Z -1.2(7) . . . . ?
C00J C00E C00R C011 -1.1(6) . . . . ?
C00J C00E B00T O002 51.2(4) . . . . ?
C00J C00E B00T N005 154.0(3) . . . . ?
C00J C00E B00T C009 -76.3(4) . . . . ?
C00J C00W C00Y C011 -1.3(7) . . . . ?
C00M C009 C00I C00S 0.6(5) . . . . ?
C00M C009 B00T O002 48.1(4) . . . . ?
C00M C009 B00T N005 -55.8(4) . . . . ?
C00M C009 B00T C00E 173.0(3) . . . . ?
C00O C00A C00Q C010 -0.2(6) . . . . ?
C00O C00A B00V O001 167.2(3) . . . . ?
C00O C00A B00V N003 -67.1(4) . . . . ?
C00O C00A B00V N004 48.2(4) . . . . ?
C00P C00B C00G C00F 178.8(4) . . . . ?
C00Q C00A C00O C013 1.1(6) . . . . ?
C00Q C00A B00V O001 -11.0(4) . . . . ?
C00Q C00A B00V N003 114.8(4) . . . . ?
C00Q C00A B00V N004 -130.0(3) . . . . ?
C00Q C010 C012 C013 0.7(7) . . . . ?
C00R C00E C00J C00W 0.4(6) . . . . ?
C00R C00E B00T O002 -127.4(4) . . . . ?
C00R C00E B00T N005 -24.6(5) . . . . ?
C00R C00E B00T C009 105.0(4) . . . . ?
C00S C00X C00Z C00M 1.5(7) . . . . ?
C00U C00F C00G C00B 177.1(4) . . . . ?
C00W C00Y C011 C00R 0.5(7) . . . . ?
C010 C012 C013 C00O 0.2(7) . . . . ?
B00T O002 C007 N004 10.4(4) . . . . ?
B00T O002 C007 C008 -173.3(3) . . . . ?
B00T N005 C00C C006 167.3(3) . . . . ?
B00T C009 C00I C00S -175.5(3) . . . . ?
B00T C009 C00M C00Z 175.8(4) . . . . ?
B00T C00E C00J C00W -178.4(3) . . . . ?
B00T C00E C00R C011 177.6(4) . . . . ?
B00V O001 C00D C008 -29.3(4) . . . . ?
B00V O001 C00D C00K 154.0(3) . . . . ?
B00V N003 C006 C00C 6.7(5) . . . . ?
B00V N003 C006 C00F -176.7(3) . . . . ?
B00V N003 C00B C00G 176.2(3) . . . . ?
B00V N003 C00B C00P -3.8(6) . . . . ?
B00V N004 N005 C00C -25.7(4) . . . . ?
B00V N004 N005 B00T 168.2(3) . . . . ?
B00V N004 C007 O002 179.6(3) . . . . ?
B00V N004 C007 C008 3.0(4) . . . . ?
B00V C00A C00O C013 -177.2(4) . . . . ?
B00V C00A C00Q C010 178.1(4) . . . . ?
