#------------------------------------------------------------------------------
#$Date: 2023-09-05 23:12:18 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286177 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062652.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_7062652
loop_
_publ_author_name
'Wang, Li'
'Chen, Rong-Jian'
'Yan, Jian-Feng'
'Yuan, Yao-Feng'
_publ_section_title
;
 Investigating stimuli-responsive luminescence and aggregation-induced
 emission properties of o-carborane-based luminophores modified with
 phenanthrene or anthracene
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16129
_journal_page_last               16135
_journal_paper_doi               10.1039/D3NJ02815A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C34 H33 B10 P'
_chemical_formula_sum            'C34 H33 B10 P'
_chemical_formula_weight         580.67
_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
_audit_creation_date             2023-07-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-30 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.578(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.073(10)
_cell_length_b                   22.990(10)
_cell_length_c                   16.078(7)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.68
_cell_volume                     6800(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0970
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60959
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.235
_diffrn_reflns_theta_max         25.235
_diffrn_reflns_theta_min         2.214
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.8926.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_preparation       AAA
_exptl_crystal_recrystallization_method ?AAA
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0473
_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)+(0.0543P)²+1.8921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4021
_reflns_number_total             6076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02815a2.cif
_cod_data_source_block           111_sq
_cod_depositor_comments
'Adding full bibliography for 7062651--7062654.cif.'
_cod_original_cell_volume        6801(5)
_cod_database_code               7062652
_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.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C16(H16), C17(H17), C22(H22), C33(H33), C30(H30),
 C12(H12), C24(H24), C32(H32), C27(H27), C31(H31), C8(H8), C1(H1), C5(H5),
 C25(H25), C11(H11), C26(H26), C3(H3A), C4(H4A), C9(H9A), C10(H10), C2(H2A)
1.b Boron cage BH refined with riding coordinates:
 B6(H6), B1(H1A), B3(H3), B2(H2), B4(H4), B7(H7), B5(H5A), B9(H9), B10(H10A),
 B8(H8A)
;
_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
P1 P 0.78668(3) 0.38394(2) 0.61103(4) 0.05084(17) Uani 1 1 d . . . . .
C14 C 0.74918(10) 0.29130(7) 0.71591(12) 0.0431(5) Uani 1 1 d . . . . .
C18 C 0.53984(10) 0.37416(8) 0.62217(13) 0.0454(5) Uani 1 1 d . . . . .
C15 C 0.67660(10) 0.32073(7) 0.68157(12) 0.0424(5) Uani 1 1 d . . . . .
C13 C 0.81817(10) 0.32080(7) 0.69242(13) 0.0449(5) Uani 1 1 d . . . . .
C19 C 0.55714(11) 0.33622(8) 0.56635(13) 0.0520(5) Uani 1 1 d . . . . .
H19 H 0.522756 0.328428 0.508270 0.062 Uiso 1 1 calc R U . . .
C29 C 0.38800(11) 0.48465(8) 0.58732(13) 0.0490(5) Uani 1 1 d . . . . .
C34 C 0.45774(11) 0.46242(8) 0.60327(12) 0.0468(5) Uani 1 1 d . . . . .
C21 C 0.46663(11) 0.40062(8) 0.59287(12) 0.0463(5) Uani 1 1 d . . . . .
C20 C 0.62408(11) 0.31015(8) 0.59563(13) 0.0511(5) Uani 1 1 d . . . . .
H20 H 0.634343 0.284935 0.557079 0.061 Uiso 1 1 calc R U . . .
C16 C 0.65915(11) 0.35780(8) 0.73803(13) 0.0498(5) Uani 1 1 d . . . . .
H16 H 0.693158 0.365001 0.796549 0.060 Uiso 1 1 calc R U . . .
C7 C 0.78728(12) 0.44583(8) 0.68198(14) 0.0541(5) Uani 1 1 d . . . . .
C28 C 0.32588(11) 0.44615(9) 0.55585(13) 0.0520(5) Uani 1 1 d . . . . .
C23 C 0.33560(11) 0.38765(9) 0.53873(12) 0.0526(5) Uani 1 1 d . . . . .
C17 C 0.59214(11) 0.38389(8) 0.70821(13) 0.0517(5) Uani 1 1 d . . . . .
H17 H 0.581700 0.408780 0.747005 0.062 Uiso 1 1 calc R U . . .
C22 C 0.40717(12) 0.36626(9) 0.55940(13) 0.0536(5) Uani 1 1 d . . . . .
H22 H 0.413130 0.327121 0.549448 0.064 Uiso 1 1 calc R U . . .
C33 C 0.51597(12) 0.50126(9) 0.62590(15) 0.0601(6) Uani 1 1 d . . . . .
H33 H 0.561626 0.487191 0.634166 0.072 Uiso 1 1 calc R U . . .
C6 C 0.86408(11) 0.39546(9) 0.58086(14) 0.0554(6) Uani 1 1 d . . . . .
C30 C 0.38208(13) 0.54476(9) 0.59976(15) 0.0634(6) Uani 1 1 d . . . . .
H30 H 0.336997 0.560156 0.591385 0.076 Uiso 1 1 calc R U . . .
C12 C 0.72448(13) 0.47861(9) 0.65066(16) 0.0620(6) Uani 1 1 d . . . . .
H12 H 0.685097 0.466750 0.598933 0.074 Uiso 1 1 calc R U . . .
C24 C 0.27552(13) 0.35008(11) 0.50434(14) 0.0676(6) Uani 1 1 d . . . . .
H24 H 0.282165 0.311391 0.492564 0.081 Uiso 1 1 calc R U . . .
C32 C 0.50731(13) 0.55952(10) 0.63615(17) 0.0710(7) Uani 1 1 d . . . . .
H32 H 0.546788 0.584602 0.651580 0.085 Uiso 1 1 calc R U . . .
C27 C 0.25529(13) 0.46469(11) 0.53956(16) 0.0693(7) Uani 1 1 d . . . . .
H27 H 0.247544 0.503067 0.551693 0.083 Uiso 1 1 calc R U . . .
C31 C 0.43996(14) 0.58068(10) 0.62350(17) 0.0716(7) Uani 1 1 d . . . . .
H31 H 0.434157 0.620157 0.631360 0.086 Uiso 1 1 calc R U . . .
B6 B 0.77682(13) 0.25715(9) 0.64009(16) 0.0476(6) Uani 1 1 d . . . . .
H6 H 0.742943 0.254308 0.566948 0.057 Uiso 1 1 calc R U . . .
C8 C 0.84385(14) 0.46406(9) 0.76043(16) 0.0744(7) Uani 1 1 d . . . . .
H8 H 0.886584 0.442480 0.783364 0.089 Uiso 1 1 calc R U . . .
C1 C 0.86952(14) 0.35920(11) 0.51426(16) 0.0733(7) Uani 1 1 d . . . . .
H1 H 0.835247 0.329891 0.489972 0.088 Uiso 1 1 calc R U . . .
C5 C 0.91370(13) 0.44020(10) 0.61173(17) 0.0736(7) Uani 1 1 d . . . . .
H5 H 0.911308 0.465773 0.655280 0.088 Uiso 1 1 calc R U . . .
B1 B 0.87210(13) 0.26598(10) 0.68162(17) 0.0548(6) Uani 1 1 d . . . . .
H1A H 0.900882 0.268119 0.636099 0.066 Uiso 1 1 calc R U . . .
C25 C 0.20772(14) 0.37001(14) 0.48819(17) 0.0805(8) Uani 1 1 d . . . . .
H25 H 0.168008 0.345091 0.465035 0.097 Uiso 1 1 calc R U . . .
B3 B 0.82112(13) 0.32566(10) 0.80098(15) 0.0495(6) Uani 1 1 d . . . . .
H3 H 0.815976 0.367068 0.832189 0.059 Uiso 1 1 calc R U . . .
C11 C 0.71916(16) 0.52866(10) 0.6948(2) 0.0829(8) Uani 1 1 d . . . . .
H11 H 0.676710 0.550599 0.672249 0.099 Uiso 1 1 calc R U . . .
C26 C 0.19790(14) 0.42759(14) 0.50633(19) 0.0847(8) Uani 1 1 d . . . . .
H26 H 0.151477 0.440995 0.495630 0.102 Uiso 1 1 calc R U . . .
B2 B 0.89953(13) 0.30861(10) 0.78136(16) 0.0548(6) Uani 1 1 d . . . . .
H2 H 0.946103 0.338493 0.800702 0.066 Uiso 1 1 calc R U . . .
B4 B 0.78358(14) 0.26024(10) 0.82079(16) 0.0530(6) Uani 1 1 d . . . . .
H4 H 0.754312 0.258818 0.865789 0.064 Uiso 1 1 calc R U . . .
B7 B 0.83366(14) 0.20035(10) 0.70073(18) 0.0596(7) Uani 1 1 d . . . . .
H7 H 0.837246 0.159404 0.667363 0.072 Uiso 1 1 calc R U . . .
C3 C 0.97299(16) 0.40935(18) 0.5162(3) 0.1019(11) Uani 1 1 d . . . . .
H3A H 1.010406 0.413593 0.496467 0.122 Uiso 1 1 calc R U . . .
B5 B 0.75623(15) 0.21740(9) 0.72152(17) 0.0544(6) Uani 1 1 d . . . . .
H5A H 0.709303 0.187876 0.702006 0.065 Uiso 1 1 calc R U . . .
B9 B 0.87866(14) 0.26933(11) 0.86343(17) 0.0584(7) Uani 1 1 d . . . . .
H9 H 0.911802 0.273472 0.936616 0.070 Uiso 1 1 calc R U . . .
C4 C 0.96663(15) 0.44738(14) 0.5788(2) 0.0963(10) Uani 1 1 d . . . . .
H4A H 0.998746 0.478476 0.599099 0.116 Uiso 1 1 calc R U . . .
C9 C 0.83812(17) 0.51338(10) 0.80506(19) 0.0912(9) Uani 1 1 d . . . . .
H9A H 0.876494 0.524664 0.858239 0.109 Uiso 1 1 calc R U . . .
C10 C 0.77594(18) 0.54599(11) 0.7714(2) 0.0937(9) Uani 1 1 d . . . . .
H10 H 0.772506 0.579984 0.800759 0.112 Uiso 1 1 calc R U . . .
B10 B 0.91014(15) 0.23184(11) 0.78894(18) 0.0615(7) Uani 1 1 d . . . . .
H10A H 0.964090 0.211268 0.813685 0.074 Uiso 1 1 calc R U . . .
C2 C 0.92364(18) 0.36532(14) 0.4835(2) 0.0926(9) Uani 1 1 d . . . . .
H2A H 0.926771 0.339632 0.440484 0.111 Uiso 1 1 calc R U . . .
B8 B 0.83922(15) 0.20224(10) 0.81357(18) 0.0609(7) Uani 1 1 d . . . . .
H8A H 0.847183 0.162465 0.854460 0.073 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 0.0033 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'
P P 0.1023 0.0942 '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
C7 P1 C13 104.50(9) . . ?
C7 P1 C6 105.10(10) . . ?
C6 P1 C13 102.22(9) . . ?
C15 C14 C13 119.51(14) . . ?
C15 C14 B6 119.18(16) . . ?
C15 C14 B3 117.78(15) . . ?
C15 C14 B4 120.28(16) . . ?
C15 C14 B5 121.19(17) . . ?
C13 C14 B6 60.38(12) . . ?
C13 C14 B3 60.12(12) . . ?
B6 C14 B3 111.41(16) . . ?
B4 C14 C13 109.93(15) . . ?
B4 C14 B6 113.14(15) . . ?
B4 C14 B3 61.93(13) . . ?
B4 C14 B5 62.43(13) . . ?
B5 C14 C13 110.41(15) . . ?
B5 C14 B6 62.51(13) . . ?
B5 C14 B3 112.80(16) . . ?
C19 C18 C21 121.58(17) . . ?
C17 C18 C19 117.53(18) . . ?
C17 C18 C21 120.80(17) . . ?
C20 C15 C14 121.95(16) . . ?
C20 C15 C16 118.04(18) . . ?
C16 C15 C14 119.93(17) . . ?
C14 C13 P1 112.41(12) . . ?
C14 C13 B6 59.91(11) . . ?
C14 C13 B1 109.27(14) . . ?
C14 C13 B3 60.45(12) . . ?
B6 C13 P1 110.61(13) . . ?
B6 C13 B3 111.29(15) . . ?
B1 C13 P1 123.04(14) . . ?
B1 C13 B6 61.81(13) . . ?
B1 C13 B3 112.47(15) . . ?
B3 C13 P1 121.21(13) . . ?
B2 C13 P1 130.50(14) . . ?
B2 C13 C14 109.66(15) . . ?
B2 C13 B6 112.40(15) . . ?
B2 C13 B1 62.21(13) . . ?
B2 C13 B3 61.96(14) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.04(18) . . ?
C20 C19 H19 119.5 . . ?
C34 C29 C28 119.67(18) . . ?
C30 C29 C34 117.6(2) . . ?
C30 C29 C28 122.73(19) . . ?
C29 C34 C21 119.46(18) . . ?
C33 C34 C29 118.70(18) . . ?
C33 C34 C21 121.81(18) . . ?
C34 C21 C18 121.16(18) . . ?
C22 C21 C18 119.50(18) . . ?
C22 C21 C34 119.28(18) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.10(18) . . ?
C19 C20 H20 119.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.55(18) . . ?
C17 C16 H16 119.7 . . ?
C12 C7 P1 114.97(16) . . ?
C12 C7 C8 117.7(2) . . ?
C8 C7 P1 127.29(17) . . ?
C23 C28 C29 119.20(19) . . ?
C27 C28 C29 123.1(2) . . ?
C27 C28 C23 117.7(2) . . ?
C28 C23 C22 119.4(2) . . ?
C28 C23 C24 120.1(2) . . ?
C24 C23 C22 120.4(2) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.71(18) . . ?
C16 C17 H17 119.1 . . ?
C21 C22 C23 122.6(2) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.5(2) . . ?
C32 C33 H33 119.2 . . ?
C1 C6 P1 117.01(17) . . ?
C5 C6 P1 125.6(2) . . ?
C5 C6 C1 117.1(2) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 121.9(2) . . ?
C31 C30 H30 119.0 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.6(2) . . ?
C31 C32 H32 120.2 . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C14 B6 C13 59.70(12) . . ?
C14 B6 H6 123.3 . . ?
C14 B6 B1 106.69(16) . . ?
C14 B6 B7 105.61(17) . . ?
C14 B6 B5 58.37(12) . . ?
C13 B6 H6 122.9 . . ?
C13 B6 B1 58.78(12) . . ?
C13 B6 B7 106.36(16) . . ?
C13 B6 B5 106.58(16) . . ?
B1 B6 H6 121.6 . . ?
B1 B6 B5 108.45(18) . . ?
B7 B6 H6 122.5 . . ?
B7 B6 B1 60.65(14) . . ?
B7 B6 B5 59.85(14) . . ?
B5 B6 H6 122.1 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C6 C1 H1 118.9 . . ?
C2 C1 C6 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C13 B1 B6 59.40(12) . . ?
C13 B1 H1A 123.7 . . ?
C13 B1 B2 58.75(12) . . ?
C13 B1 B7 105.73(17) . . ?
C13 B1 B10 105.74(17) . . ?
B6 B1 H1A 122.1 . . ?
B6 B1 B2 107.66(17) . . ?
B6 B1 B7 59.23(14) . . ?
B2 B1 H1A 121.5 . . ?
B2 B1 B7 108.24(18) . . ?
B7 B1 H1A 122.2 . . ?
B10 B1 B6 107.30(18) . . ?
B10 B1 H1A 122.2 . . ?
B10 B1 B2 60.30(14) . . ?
B10 B1 B7 60.12(15) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C14 B3 H3 123.7 . . ?
C14 B3 B2 106.16(16) . . ?
C14 B3 B4 58.22(12) . . ?
C14 B3 B9 105.35(16) . . ?
C13 B3 C14 59.43(12) . . ?
C13 B3 H3 123.1 . . ?
C13 B3 B2 58.55(13) . . ?
C13 B3 B4 106.40(15) . . ?
C13 B3 B9 106.18(16) . . ?
B2 B3 H3 121.7 . . ?
B4 B3 H3 122.0 . . ?
B4 B3 B2 108.51(16) . . ?
B9 B3 H3 122.5 . . ?
B9 B3 B2 60.68(14) . . ?
B9 B3 B4 60.02(14) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C13 B2 B1 59.05(13) . . ?
C13 B2 B3 59.49(13) . . ?
C13 B2 H2 123.6 . . ?
C13 B2 B9 105.88(17) . . ?
C13 B2 B10 105.57(17) . . ?
B1 B2 H2 121.6 . . ?
B1 B2 B9 108.09(18) . . ?
B1 B2 B10 59.80(14) . . ?
B3 B2 B1 107.94(17) . . ?
B3 B2 H2 121.8 . . ?
B3 B2 B9 59.37(13) . . ?
B3 B2 B10 107.39(18) . . ?
B9 B2 H2 122.2 . . ?
B10 B2 H2 122.4 . . ?
B10 B2 B9 60.18(14) . . ?
C14 B4 B3 59.86(12) . . ?
C14 B4 H4 123.5 . . ?
C14 B4 B5 58.83(12) . . ?
C14 B4 B9 106.41(17) . . ?
C14 B4 B8 105.50(17) . . ?
B3 B4 H4 121.5 . . ?
B3 B4 B8 107.65(18) . . ?
B5 B4 B3 108.22(17) . . ?
B5 B4 H4 121.5 . . ?
B5 B4 B8 59.84(14) . . ?
B9 B4 B3 59.74(14) . . ?
B9 B4 H4 121.8 . . ?
B9 B4 B5 108.33(18) . . ?
B9 B4 B8 60.15(14) . . ?
B8 B4 H4 122.5 . . ?
B6 B7 B1 60.12(14) . . ?
B6 B7 H7 121.4 . . ?
B6 B7 B5 60.76(13) . . ?
B6 B7 B10 107.66(17) . . ?
B6 B7 B8 108.16(17) . . ?
B1 B7 H7 121.6 . . ?
B5 B7 B1 108.75(16) . . ?
B5 B7 H7 121.2 . . ?
B5 B7 B10 107.74(18) . . ?
B5 B7 B8 59.94(15) . . ?
B10 B7 B1 59.67(14) . . ?
B10 B7 H7 122.3 . . ?
B8 B7 B1 107.59(18) . . ?
B8 B7 H7 122.0 . . ?
B8 B7 B10 59.47(15) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C14 B5 B6 59.12(12) . . ?
C14 B5 B4 58.74(12) . . ?
C14 B5 B7 105.84(17) . . ?
C14 B5 H5A 123.8 . . ?
C14 B5 B8 105.77(17) . . ?
B6 B5 H5A 122.2 . . ?
B4 B5 B6 107.43(17) . . ?
B4 B5 H5A 121.6 . . ?
B7 B5 B6 59.39(14) . . ?
B7 B5 B4 108.48(19) . . ?
B7 B5 H5A 121.9 . . ?
B7 B5 B8 60.40(15) . . ?
B8 B5 B6 107.45(19) . . ?
B8 B5 B4 60.28(14) . . ?
B8 B5 H5A 122.1 . . ?
B3 B9 B2 59.94(14) . . ?
B3 B9 B4 60.24(13) . . ?
B3 B9 H9 121.7 . . ?
B3 B9 B10 107.50(17) . . ?
B3 B9 B8 108.07(17) . . ?
B2 B9 H9 121.8 . . ?
B2 B9 B10 59.76(14) . . ?
B4 B9 B2 108.10(17) . . ?
B4 B9 H9 121.6 . . ?
B4 B9 B10 107.50(18) . . ?
B4 B9 B8 60.18(14) . . ?
B10 B9 H9 122.3 . . ?
B8 B9 B2 107.52(18) . . ?
B8 B9 H9 121.9 . . ?
B8 B9 B10 59.33(15) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
B1 B10 B2 59.90(13) . . ?
B1 B10 B7 60.21(14) . . ?
B1 B10 B9 108.07(17) . . ?
B1 B10 H10A 121.5 . . ?
B2 B10 B9 60.06(14) . . ?
B2 B10 H10A 121.7 . . ?
B7 B10 B2 107.99(17) . . ?
B7 B10 B9 107.94(19) . . ?
B7 B10 H10A 121.7 . . ?
B9 B10 H10A 121.8 . . ?
B8 B10 B1 108.60(18) . . ?
B8 B10 B2 108.30(18) . . ?
B8 B10 B7 60.20(15) . . ?
B8 B10 B9 60.01(15) . . ?
B8 B10 H10A 121.4 . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2A 120.2 . . ?
B4 B8 B7 107.58(17) . . ?
B4 B8 H8A 122.1 . . ?
B7 B8 H8A 121.7 . . ?
B5 B8 B4 59.88(13) . . ?
B5 B8 B7 59.66(15) . . ?
B5 B8 B9 107.97(16) . . ?
B5 B8 H8A 121.9 . . ?
B9 B8 B4 59.66(14) . . ?
B9 B8 B7 108.55(18) . . ?
B9 B8 H8A 121.4 . . ?
B10 B8 B4 108.15(18) . . ?
B10 B8 B7 60.32(15) . . ?
B10 B8 B5 108.19(18) . . ?
B10 B8 B9 60.67(15) . . ?
B10 B8 H8A 121.2 . . ?
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
P1 C13 1.8860(19) . ?
P1 C7 1.821(2) . ?
P1 C6 1.823(2) . ?
C14 C15 1.497(3) . ?
C14 C13 1.714(3) . ?
C14 B6 1.718(3) . ?
C14 B3 1.732(3) . ?
C14 B4 1.703(3) . ?
C14 B5 1.704(3) . ?
C18 C19 1.391(3) . ?
C18 C21 1.483(3) . ?
C18 C17 1.380(3) . ?
C15 C20 1.384(3) . ?
C15 C16 1.388(3) . ?
C13 B6 1.726(3) . ?
C13 B1 1.715(3) . ?
C13 B3 1.726(3) . ?
C13 B2 1.710(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(3) . ?
C29 C34 1.414(3) . ?
C29 C28 1.445(3) . ?
C29 C30 1.408(3) . ?
C34 C21 1.450(3) . ?
C34 C33 1.399(3) . ?
C21 C22 1.351(3) . ?
C20 H20 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.372(3) . ?
C7 C12 1.379(3) . ?
C7 C8 1.382(3) . ?
C28 C23 1.402(3) . ?
C28 C27 1.400(3) . ?
C23 C22 1.426(3) . ?
C23 C24 1.405(3) . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.369(3) . ?
C6 C1 1.395(3) . ?
C6 C5 1.379(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.350(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.373(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.359(3) . ?
C31 H31 0.9300 . ?
B6 H6 1.1000 . ?
B6 B1 1.767(3) . ?
B6 B7 1.752(3) . ?
B6 B5 1.776(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.374(4) . ?
B1 H1A 1.1000 . ?
B1 B2 1.769(4) . ?
B1 B7 1.777(4) . ?
B1 B10 1.767(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
B3 H3 1.1000 . ?
B3 B2 1.769(4) . ?
B3 B4 1.767(3) . ?
B3 B9 1.758(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.360(4) . ?
C26 H26 0.9300 . ?
B2 H2 1.1000 . ?
B2 B9 1.782(4) . ?
B2 B10 1.776(3) . ?
B4 H4 1.1000 . ?
B4 B5 1.766(3) . ?
B4 B9 1.763(4) . ?
B4 B8 1.773(3) . ?
B7 H7 1.1000 . ?
B7 B5 1.760(4) . ?
B7 B10 1.775(4) . ?
B7 B8 1.773(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.377(4) . ?
C3 C2 1.366(4) . ?
B5 H5A 1.1000 . ?
B5 B8 1.765(4) . ?
B9 H9 1.1000 . ?
B9 B10 1.784(4) . ?
B9 B8 1.772(4) . ?
C4 H4A 0.9300 . ?
C9 H9A 0.9300 . ?
C9 C10 1.369(4) . ?
C10 H10 0.9300 . ?
B10 H10A 1.1000 . ?
B10 B8 1.760(4) . ?
C2 H2A 0.9300 . ?
B8 H8A 1.1000 . ?
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
P1 C13 B6 C14 -104.65(14) . . . . ?
P1 C13 B6 B1 117.35(16) . . . . ?
P1 C13 B6 B7 156.53(14) . . . . ?
P1 C13 B6 B5 -140.78(14) . . . . ?
P1 C13 B1 B6 -97.34(16) . . . . ?
P1 C13 B1 B2 122.20(17) . . . . ?
P1 C13 B1 B7 -135.71(16) . . . . ?
P1 C13 B1 B10 161.57(14) . . . . ?
P1 C13 B3 C14 99.73(15) . . . . ?
P1 C13 B3 B2 -122.52(17) . . . . ?
P1 C13 B3 B4 135.48(15) . . . . ?
P1 C13 B3 B9 -161.71(14) . . . . ?
P1 C13 B2 B1 -111.13(19) . . . . ?
P1 C13 B2 B3 108.49(18) . . . . ?
P1 C13 B2 B9 147.00(16) . . . . ?
P1 C13 B2 B10 -150.22(16) . . . . ?
P1 C7 C12 C11 -176.09(19) . . . . ?
P1 C7 C8 C9 176.8(2) . . . . ?
P1 C6 C1 C2 177.30(19) . . . . ?
P1 C6 C5 C4 -174.68(18) . . . . ?
C14 C15 C20 C19 178.06(18) . . . . ?
C14 C15 C16 C17 -178.32(18) . . . . ?
C14 C13 B6 B1 -138.00(16) . . . . ?
C14 C13 B6 B7 -98.82(17) . . . . ?
C14 C13 B6 B5 -36.12(14) . . . . ?
C14 C13 B1 B6 37.83(15) . . . . ?
C14 C13 B1 B2 -102.63(17) . . . . ?
C14 C13 B1 B7 -0.5(2) . . . . ?
C14 C13 B1 B10 -63.26(19) . . . . ?
C14 C13 B3 B2 137.75(15) . . . . ?
C14 C13 B3 B4 35.75(14) . . . . ?
C14 C13 B3 B9 98.56(17) . . . . ?
C14 C13 B2 B1 101.99(16) . . . . ?
C14 C13 B2 B3 -38.40(14) . . . . ?
C14 C13 B2 B9 0.12(19) . . . . ?
C14 C13 B2 B10 62.90(19) . . . . ?
C14 B6 B1 C13 -37.10(14) . . . . ?
C14 B6 B1 B2 -2.3(2) . . . . ?
C14 B6 B1 B7 98.84(18) . . . . ?
C14 B6 B1 B10 61.29(19) . . . . ?
C14 B6 B7 B1 -100.67(17) . . . . ?
C14 B6 B7 B5 37.62(15) . . . . ?
C14 B6 B7 B10 -63.2(2) . . . . ?
C14 B6 B7 B8 -0.4(2) . . . . ?
C14 B6 B5 B4 -34.77(15) . . . . ?
C14 B6 B5 B7 -136.32(18) . . . . ?
C14 B6 B5 B8 -98.28(17) . . . . ?
C14 B3 B2 C13 37.07(13) . . . . ?
C14 B3 B2 B1 2.0(2) . . . . ?
C14 B3 B2 B9 -98.82(17) . . . . ?
C14 B3 B2 B10 -61.10(19) . . . . ?
C14 B3 B4 B5 34.78(15) . . . . ?
C14 B3 B4 B9 135.81(17) . . . . ?
C14 B3 B4 B8 98.02(18) . . . . ?
C14 B3 B9 B2 100.19(17) . . . . ?
C14 B3 B9 B4 -37.91(15) . . . . ?
C14 B3 B9 B10 62.6(2) . . . . ?
C14 B3 B9 B8 0.0(2) . . . . ?
C14 B4 B5 B6 34.93(15) . . . . ?
C14 B4 B5 B7 97.69(18) . . . . ?
C14 B4 B5 B8 135.46(18) . . . . ?
C14 B4 B9 B3 38.93(15) . . . . ?
C14 B4 B9 B2 1.5(2) . . . . ?
C14 B4 B9 B10 -61.61(19) . . . . ?
C14 B4 B9 B8 -98.75(18) . . . . ?
C14 B4 B8 B7 -1.3(2) . . . . ?
C14 B4 B8 B5 -38.52(16) . . . . ?
C14 B4 B8 B9 100.31(18) . . . . ?
C14 B4 B8 B10 62.4(2) . . . . ?
C14 B5 B8 B4 38.54(15) . . . . ?
C14 B5 B8 B7 -99.54(18) . . . . ?
C14 B5 B8 B9 1.9(2) . . . . ?
C14 B5 B8 B10 -62.3(2) . . . . ?
C18 C19 C20 C15 0.0(3) . . . . ?
C18 C21 C22 C23 173.34(18) . . . . ?
C15 C14 C13 P1 -7.23(19) . . . . ?
C15 C14 C13 B6 -108.83(18) . . . . ?
C15 C14 C13 B1 -147.49(16) . . . . ?
C15 C14 C13 B3 107.00(17) . . . . ?
C15 C14 C13 B2 146.06(16) . . . . ?
C15 C14 B6 C13 109.36(17) . . . . ?
C15 C14 B6 B1 146.05(17) . . . . ?
C15 C14 B6 B7 -150.54(17) . . . . ?
C15 C14 B6 B5 -112.2(2) . . . . ?
C15 C14 B3 C13 -109.85(17) . . . . ?
C15 C14 B3 B2 -146.52(16) . . . . ?
C15 C14 B3 B4 111.40(19) . . . . ?
C15 C14 B3 B9 150.17(17) . . . . ?
C15 C14 B4 B3 -107.47(18) . . . . ?
C15 C14 B4 B5 111.8(2) . . . . ?
C15 C14 B4 B9 -146.35(17) . . . . ?
C15 C14 B4 B8 150.83(17) . . . . ?
C15 C14 B5 B6 109.12(19) . . . . ?
C15 C14 B5 B4 -110.4(2) . . . . ?
C15 C14 B5 B7 147.28(18) . . . . ?
C15 C14 B5 B8 -149.69(17) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C13 P1 C7 C12 -130.65(16) . . . . ?
C13 P1 C7 C8 51.8(2) . . . . ?
C13 P1 C6 C1 81.36(18) . . . . ?
C13 P1 C6 C5 -105.16(19) . . . . ?
C13 C14 C15 C20 86.0(2) . . . . ?
C13 C14 C15 C16 -97.1(2) . . . . ?
C13 C14 B6 B1 36.69(14) . . . . ?
C13 C14 B6 B7 100.10(17) . . . . ?
C13 C14 B6 B5 138.42(17) . . . . ?
C13 C14 B3 B2 -36.67(13) . . . . ?
C13 C14 B3 B4 -138.75(16) . . . . ?
C13 C14 B3 B9 -99.99(17) . . . . ?
C13 C14 B4 B3 37.45(14) . . . . ?
C13 C14 B4 B5 -103.26(16) . . . . ?
C13 C14 B4 B9 -1.42(19) . . . . ?
C13 C14 B4 B8 -64.25(19) . . . . ?
C13 C14 B5 B6 -38.00(15) . . . . ?
C13 C14 B5 B4 102.47(17) . . . . ?
C13 C14 B5 B7 0.2(2) . . . . ?
C13 C14 B5 B8 63.2(2) . . . . ?
C13 B6 B1 B2 34.83(15) . . . . ?
C13 B6 B1 B7 135.94(18) . . . . ?
C13 B6 B1 B10 98.39(17) . . . . ?
C13 B6 B7 B1 -38.31(15) . . . . ?
C13 B6 B7 B5 99.99(17) . . . . ?
C13 B6 B7 B10 -0.9(2) . . . . ?
C13 B6 B7 B8 62.0(2) . . . . ?
C13 B6 B5 C14 36.72(14) . . . . ?
C13 B6 B5 B4 1.9(2) . . . . ?
C13 B6 B5 B7 -99.61(17) . . . . ?
C13 B6 B5 B8 -61.56(19) . . . . ?
C13 B1 B2 B3 35.27(15) . . . . ?
C13 B1 B2 B9 98.04(18) . . . . ?
C13 B1 B2 B10 135.34(18) . . . . ?
C13 B1 B7 B6 38.46(15) . . . . ?
C13 B1 B7 B5 0.6(2) . . . . ?
C13 B1 B7 B10 -99.39(18) . . . . ?
C13 B1 B7 B8 -62.8(2) . . . . ?
C13 B1 B10 B2 -38.63(16) . . . . ?
C13 B1 B10 B7 99.37(18) . . . . ?
C13 B1 B10 B9 -1.4(2) . . . . ?
C13 B1 B10 B8 62.2(2) . . . . ?
C13 B3 B2 B1 -35.08(14) . . . . ?
C13 B3 B2 B9 -135.89(17) . . . . ?
C13 B3 B2 B10 -98.16(18) . . . . ?
C13 B3 B4 C14 -36.28(14) . . . . ?
C13 B3 B4 B5 -1.5(2) . . . . ?
C13 B3 B4 B9 99.53(18) . . . . ?
C13 B3 B4 B8 61.7(2) . . . . ?
C13 B3 B9 B2 38.19(15) . . . . ?
C13 B3 B9 B4 -99.91(17) . . . . ?
C13 B3 B9 B10 0.6(2) . . . . ?
C13 B3 B9 B8 -62.0(2) . . . . ?
C13 B2 B9 B3 -38.57(15) . . . . ?
C13 B2 B9 B4 -1.0(2) . . . . ?
C13 B2 B9 B10 99.13(18) . . . . ?
C13 B2 B9 B8 62.6(2) . . . . ?
C13 B2 B10 B1 38.74(16) . . . . ?
C13 B2 B10 B7 1.1(2) . . . . ?
C13 B2 B10 B9 -99.65(19) . . . . ?
C13 B2 B10 B8 -62.6(2) . . . . ?
C19 C18 C21 C34 -132.4(2) . . . . ?
C19 C18 C21 C22 50.4(3) . . . . ?
C19 C18 C17 C16 0.6(3) . . . . ?
C29 C34 C21 C18 -170.61(17) . . . . ?
C29 C34 C21 C22 6.6(3) . . . . ?
C29 C34 C33 C32 2.5(3) . . . . ?
C29 C28 C23 C22 4.9(3) . . . . ?
C29 C28 C23 C24 -177.21(18) . . . . ?
C29 C28 C27 C26 177.2(2) . . . . ?
C29 C30 C31 C32 0.2(4) . . . . ?
C34 C29 C28 C23 -2.1(3) . . . . ?
C34 C29 C28 C27 179.22(19) . . . . ?
C34 C29 C30 C31 1.9(3) . . . . ?
C34 C21 C22 C23 -3.9(3) . . . . ?
C34 C33 C32 C31 -0.4(4) . . . . ?
C21 C18 C19 C20 -177.28(19) . . . . ?
C21 C18 C17 C16 177.11(19) . . . . ?
C21 C34 C33 C32 -179.6(2) . . . . ?
C20 C15 C16 C17 -1.3(3) . . . . ?
C16 C15 C20 C19 1.1(3) . . . . ?
C7 P1 C13 C14 82.23(13) . . . . ?
C7 P1 C13 B6 147.13(14) . . . . ?
C7 P1 C13 B1 -143.81(16) . . . . ?
C7 P1 C13 B3 14.19(17) . . . . ?
C7 P1 C13 B2 -63.9(2) . . . . ?
C7 P1 C6 C1 -169.75(16) . . . . ?
C7 P1 C6 C5 3.7(2) . . . . ?
C7 C12 C11 C10 -1.0(4) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C28 C29 C34 C21 -3.6(3) . . . . ?
C28 C29 C34 C33 174.39(18) . . . . ?
C28 C29 C30 C31 -175.6(2) . . . . ?
C28 C23 C22 C21 -1.9(3) . . . . ?
C28 C23 C24 C25 -0.6(3) . . . . ?
C28 C27 C26 C25 0.5(4) . . . . ?
C23 C28 C27 C26 -1.5(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C17 C18 C21 C34 51.2(3) . . . . ?
C17 C18 C21 C22 -125.9(2) . . . . ?
C22 C23 C24 C25 177.3(2) . . . . ?
C33 C34 C21 C18 11.5(3) . . . . ?
C33 C34 C21 C22 -171.30(19) . . . . ?
C33 C32 C31 C30 -1.0(4) . . . . ?
C6 P1 C13 C14 -168.42(12) . . . . ?
C6 P1 C13 B6 -103.52(14) . . . . ?
C6 P1 C13 B1 -34.47(17) . . . . ?
C6 P1 C13 B3 123.54(16) . . . . ?
C6 P1 C13 B2 45.4(2) . . . . ?
C6 P1 C7 C12 122.12(17) . . . . ?
C6 P1 C7 C8 -55.4(2) . . . . ?
C6 C1 C2 C3 -2.2(4) . . . . ?
C6 C5 C4 C3 -1.9(4) . . . . ?
C30 C29 C34 C21 178.91(18) . . . . ?
C30 C29 C34 C33 -3.1(3) . . . . ?
C30 C29 C28 C23 175.26(19) . . . . ?
C30 C29 C28 C27 -3.4(3) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C12 C11 C10 C9 -0.7(4) . . . . ?
C24 C23 C22 C21 -179.76(19) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C27 C28 C23 C22 -176.39(18) . . . . ?
C27 C28 C23 C24 1.5(3) . . . . ?
B6 C14 C15 C20 15.6(3) . . . . ?
B6 C14 C15 C16 -167.54(17) . . . . ?
B6 C14 C13 P1 101.60(14) . . . . ?
B6 C14 C13 B1 -38.67(15) . . . . ?
B6 C14 C13 B3 -144.17(15) . . . . ?
B6 C14 C13 B2 -105.11(17) . . . . ?
B6 C14 B3 C13 33.13(14) . . . . ?
B6 C14 B3 B2 -3.54(19) . . . . ?
B6 C14 B3 B4 -105.62(17) . . . . ?
B6 C14 B3 B9 -66.85(19) . . . . ?
B6 C14 B4 B3 102.82(18) . . . . ?
B6 C14 B4 B5 -37.88(17) . . . . ?
B6 C14 B4 B9 63.9(2) . . . . ?
B6 C14 B4 B8 1.1(2) . . . . ?
B6 C14 B5 B4 140.47(18) . . . . ?
B6 C14 B5 B7 38.16(16) . . . . ?
B6 C14 B5 B8 101.20(19) . . . . ?
B6 C13 B1 B2 -140.46(17) . . . . ?
B6 C13 B1 B7 -38.38(16) . . . . ?
B6 C13 B1 B10 -101.09(18) . . . . ?
B6 C13 B3 C14 -32.93(14) . . . . ?
B6 C13 B3 B2 104.82(17) . . . . ?
B6 C13 B3 B4 2.8(2) . . . . ?
B6 C13 B3 B9 65.6(2) . . . . ?
B6 C13 B2 B1 37.36(16) . . . . ?
B6 C13 B2 B3 -103.02(17) . . . . ?
B6 C13 B2 B9 -64.5(2) . . . . ?
B6 C13 B2 B10 -1.7(2) . . . . ?
B6 B1 B2 C13 -35.11(15) . . . . ?
B6 B1 B2 B3 0.2(2) . . . . ?
B6 B1 B2 B9 62.9(2) . . . . ?
B6 B1 B2 B10 100.24(19) . . . . ?
B6 B1 B7 B5 -37.81(17) . . . . ?
B6 B1 B7 B10 -137.85(18) . . . . ?
B6 B1 B7 B8 -101.24(18) . . . . ?
B6 B1 B10 B2 -100.85(18) . . . . ?
B6 B1 B10 B7 37.16(15) . . . . ?
B6 B1 B10 B9 -63.6(2) . . . . ?
B6 B1 B10 B8 0.0(2) . . . . ?
B6 B7 B5 C14 -38.03(15) . . . . ?
B6 B7 B5 B4 -99.74(17) . . . . ?
B6 B7 B5 B8 -137.45(18) . . . . ?
B6 B7 B10 B1 -37.64(16) . . . . ?
B6 B7 B10 B2 -0.1(2) . . . . ?
B6 B7 B10 B9 63.3(2) . . . . ?
B6 B7 B10 B8 101.07(18) . . . . ?
B6 B7 B8 B4 1.1(2) . . . . ?
B6 B7 B8 B5 38.38(16) . . . . ?
B6 B7 B8 B9 -62.0(2) . . . . ?
B6 B7 B8 B10 -100.20(19) . . . . ?
B6 B5 B8 B4 100.49(17) . . . . ?
B6 B5 B8 B7 -37.59(15) . . . . ?
B6 B5 B8 B9 63.8(2) . . . . ?
B6 B5 B8 B10 -0.4(2) . . . . ?
C8 C7 C12 C11 1.7(3) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
C1 C6 C5 C4 -1.2(3) . . . . ?
C5 C6 C1 C2 3.2(3) . . . . ?
B1 C13 B6 C14 138.00(16) . . . . ?
B1 C13 B6 B7 39.18(16) . . . . ?
B1 C13 B6 B5 101.87(18) . . . . ?
B1 C13 B3 C14 -100.13(16) . . . . ?
B1 C13 B3 B2 37.62(16) . . . . ?
B1 C13 B3 B4 -64.4(2) . . . . ?
B1 C13 B3 B9 -1.6(2) . . . . ?
B1 C13 B2 B3 -140.39(17) . . . . ?
B1 C13 B2 B9 -101.87(18) . . . . ?
B1 C13 B2 B10 -39.09(17) . . . . ?
B1 B6 B7 B5 138.29(18) . . . . ?
B1 B6 B7 B10 37.44(17) . . . . ?
B1 B6 B7 B8 100.3(2) . . . . ?
B1 B6 B5 C14 98.64(17) . . . . ?
B1 B6 B5 B4 63.87(19) . . . . ?
B1 B6 B5 B7 -37.69(16) . . . . ?
B1 B6 B5 B8 0.4(2) . . . . ?
B1 B2 B9 B3 -100.56(18) . . . . ?
B1 B2 B9 B4 -63.0(2) . . . . ?
B1 B2 B9 B10 37.14(16) . . . . ?
B1 B2 B9 B8 0.6(2) . . . . ?
B1 B2 B10 B7 -37.63(17) . . . . ?
B1 B2 B10 B9 -138.39(19) . . . . ?
B1 B2 B10 B8 -101.3(2) . . . . ?
B1 B7 B5 C14 -0.5(2) . . . . ?
B1 B7 B5 B6 37.53(17) . . . . ?
B1 B7 B5 B4 -62.2(2) . . . . ?
B1 B7 B5 B8 -99.9(2) . . . . ?
B1 B7 B10 B2 37.49(17) . . . . ?
B1 B7 B10 B9 100.98(18) . . . . ?
B1 B7 B10 B8 138.71(17) . . . . ?
B1 B7 B8 B4 64.6(2) . . . . ?
B1 B7 B8 B5 101.89(18) . . . . ?
B1 B7 B8 B9 1.5(2) . . . . ?
B1 B7 B8 B10 -36.69(16) . . . . ?
B1 B10 B8 B4 -63.1(2) . . . . ?
B1 B10 B8 B7 37.18(16) . . . . ?
B1 B10 B8 B5 0.2(2) . . . . ?
B1 B10 B8 B9 -100.58(18) . . . . ?
B3 C14 C15 C20 155.61(18) . . . . ?
B3 C14 C15 C16 -27.5(2) . . . . ?
B3 C14 C13 P1 -114.23(14) . . . . ?
B3 C14 C13 B6 144.17(15) . . . . ?
B3 C14 C13 B1 105.50(16) . . . . ?
B3 C14 C13 B2 39.06(15) . . . . ?
B3 C14 B6 C13 -33.04(14) . . . . ?
B3 C14 B6 B1 3.7(2) . . . . ?
B3 C14 B6 B7 67.06(19) . . . . ?
B3 C14 B6 B5 105.38(17) . . . . ?
B3 C14 B4 B5 -140.71(18) . . . . ?
B3 C14 B4 B9 -38.88(15) . . . . ?
B3 C14 B4 B8 -101.70(19) . . . . ?
B3 C14 B5 B6 -103.16(18) . . . . ?
B3 C14 B5 B4 37.31(17) . . . . ?
B3 C14 B5 B7 -65.0(2) . . . . ?
B3 C14 B5 B8 -2.0(2) . . . . ?
B3 C13 B6 C14 33.13(15) . . . . ?
B3 C13 B6 B1 -104.87(17) . . . . ?
B3 C13 B6 B7 -65.7(2) . . . . ?
B3 C13 B6 B5 -3.0(2) . . . . ?
B3 C13 B1 B6 102.95(17) . . . . ?
B3 C13 B1 B2 -37.52(16) . . . . ?
B3 C13 B1 B7 64.6(2) . . . . ?
B3 C13 B1 B10 1.9(2) . . . . ?
B3 C13 B2 B1 140.39(17) . . . . ?
B3 C13 B2 B9 38.52(15) . . . . ?
B3 C13 B2 B10 101.29(18) . . . . ?
B3 B2 B9 B4 37.58(15) . . . . ?
B3 B2 B9 B10 137.70(19) . . . . ?
B3 B2 B9 B8 101.13(18) . . . . ?
B3 B2 B10 B1 101.02(18) . . . . ?
B3 B2 B10 B7 63.4(2) . . . . ?
B3 B2 B10 B9 -37.37(16) . . . . ?
B3 B2 B10 B8 -0.3(2) . . . . ?
B3 B4 B5 C14 -35.21(15) . . . . ?
B3 B4 B5 B6 -0.3(2) . . . . ?
B3 B4 B5 B7 62.5(2) . . . . ?
B3 B4 B5 B8 100.25(19) . . . . ?
B3 B4 B9 B2 -37.45(15) . . . . ?
B3 B4 B9 B10 -100.54(18) . . . . ?
B3 B4 B9 B8 -137.68(18) . . . . ?
B3 B4 B8 B7 -64.0(2) . . . . ?
B3 B4 B8 B5 -101.23(18) . . . . ?
B3 B4 B8 B9 37.60(16) . . . . ?
B3 B4 B8 B10 -0.3(2) . . . . ?
B3 B9 B10 B1 0.5(2) . . . . ?
B3 B9 B10 B2 37.65(17) . . . . ?
B3 B9 B10 B7 -63.2(2) . . . . ?
B3 B9 B10 B8 -101.01(19) . . . . ?
B3 B9 B8 B4 -37.93(17) . . . . ?
B3 B9 B8 B7 62.0(2) . . . . ?
B3 B9 B8 B5 -1.2(2) . . . . ?
B3 B9 B8 B10 100.04(19) . . . . ?
B2 C13 B6 C14 100.47(17) . . . . ?
B2 C13 B6 B1 -37.52(17) . . . . ?
B2 C13 B6 B7 1.7(2) . . . . ?
B2 C13 B6 B5 64.3(2) . . . . ?
B2 C13 B1 B6 140.46(17) . . . . ?
B2 C13 B1 B7 102.09(19) . . . . ?
B2 C13 B1 B10 39.37(16) . . . . ?
B2 C13 B3 C14 -137.75(15) . . . . ?
B2 C13 B3 B4 -102.00(17) . . . . ?
B2 C13 B3 B9 -39.19(16) . . . . ?
B2 B1 B7 B6 100.12(18) . . . . ?
B2 B1 B7 B5 62.3(2) . . . . ?
B2 B1 B7 B10 -37.73(16) . . . . ?
B2 B1 B7 B8 -1.1(2) . . . . ?
B2 B1 B10 B7 138.00(18) . . . . ?
B2 B1 B10 B9 37.25(17) . . . . ?
B2 B1 B10 B8 100.83(19) . . . . ?
B2 B3 B4 C14 -97.93(17) . . . . ?
B2 B3 B4 B5 -63.1(2) . . . . ?
B2 B3 B4 B9 37.88(16) . . . . ?
B2 B3 B4 B8 0.1(2) . . . . ?
B2 B3 B9 B4 -138.10(18) . . . . ?
B2 B3 B9 B10 -37.57(17) . . . . ?
B2 B3 B9 B8 -100.19(19) . . . . ?
B2 B9 B10 B1 -37.18(16) . . . . ?
B2 B9 B10 B7 -100.84(18) . . . . ?
B2 B9 B10 B8 -138.66(18) . . . . ?
B2 B9 B8 B4 -101.22(18) . . . . ?
B2 B9 B8 B7 -1.3(2) . . . . ?
B2 B9 B8 B5 -64.4(2) . . . . ?
B2 B9 B8 B10 36.75(16) . . . . ?
B2 B10 B8 B4 0.4(2) . . . . ?
B2 B10 B8 B7 100.69(19) . . . . ?
B2 B10 B8 B5 63.8(2) . . . . ?
B2 B10 B8 B9 -37.08(17) . . . . ?
B4 C14 C15 C20 -132.4(2) . . . . ?
B4 C14 C15 C16 44.6(2) . . . . ?
B4 C14 C13 P1 -152.46(12) . . . . ?
B4 C14 C13 B6 105.94(16) . . . . ?
B4 C14 C13 B1 67.28(18) . . . . ?
B4 C14 C13 B3 -38.23(14) . . . . ?
B4 C14 C13 B2 0.83(19) . . . . ?
B4 C14 B6 C13 -100.57(17) . . . . ?
B4 C14 B6 B1 -63.9(2) . . . . ?
B4 C14 B6 B7 -0.5(2) . . . . ?
B4 C14 B6 B5 37.85(17) . . . . ?
B4 C14 B3 C13 138.75(16) . . . . ?
B4 C14 B3 B2 102.08(17) . . . . ?
B4 C14 B3 B9 38.77(16) . . . . ?
B4 C14 B5 B6 -140.47(18) . . . . ?
B4 C14 B5 B7 -102.31(19) . . . . ?
B4 C14 B5 B8 -39.27(16) . . . . ?
B4 B3 B2 C13 98.30(16) . . . . ?
B4 B3 B2 B1 63.2(2) . . . . ?
B4 B3 B2 B9 -37.59(16) . . . . ?
B4 B3 B2 B10 0.1(2) . . . . ?
B4 B3 B9 B2 138.10(18) . . . . ?
B4 B3 B9 B10 100.5(2) . . . . ?
B4 B3 B9 B8 37.91(17) . . . . ?
B4 B5 B8 B7 -138.08(18) . . . . ?
B4 B5 B8 B9 -36.68(17) . . . . ?
B4 B5 B8 B10 -100.86(19) . . . . ?
B4 B9 B10 B1 64.0(2) . . . . ?
B4 B9 B10 B2 101.14(18) . . . . ?
B4 B9 B10 B7 0.3(2) . . . . ?
B4 B9 B10 B8 -37.52(16) . . . . ?
B4 B9 B8 B7 99.94(19) . . . . ?
B4 B9 B8 B5 36.77(17) . . . . ?
B4 B9 B8 B10 137.97(18) . . . . ?
B7 B6 B1 C13 -135.94(18) . . . . ?
B7 B6 B1 B2 -101.10(19) . . . . ?
B7 B6 B1 B10 -37.55(16) . . . . ?
B7 B6 B5 C14 136.32(18) . . . . ?
B7 B6 B5 B4 101.56(19) . . . . ?
B7 B6 B5 B8 38.05(16) . . . . ?
B7 B1 B2 C13 -97.70(18) . . . . ?
B7 B1 B2 B3 -62.4(2) . . . . ?
B7 B1 B2 B9 0.3(2) . . . . ?
B7 B1 B2 B10 37.65(17) . . . . ?
B7 B1 B10 B2 -138.00(18) . . . . ?
B7 B1 B10 B9 -100.8(2) . . . . ?
B7 B1 B10 B8 -37.17(17) . . . . ?
B7 B5 B8 B4 138.08(18) . . . . ?
B7 B5 B8 B9 101.4(2) . . . . ?
B7 B5 B8 B10 37.22(17) . . . . ?
B7 B10 B8 B4 -100.31(19) . . . . ?
B7 B10 B8 B5 -36.94(16) . . . . ?
B7 B10 B8 B9 -137.76(17) . . . . ?
B5 C14 C15 C20 -58.2(3) . . . . ?
B5 C14 C15 C16 118.7(2) . . . . ?
B5 C14 C13 P1 140.51(14) . . . . ?
B5 C14 C13 B6 38.92(16) . . . . ?
B5 C14 C13 B1 0.3(2) . . . . ?
B5 C14 C13 B3 -105.25(17) . . . . ?
B5 C14 C13 B2 -66.19(19) . . . . ?
B5 C14 B6 C13 -138.42(17) . . . . ?
B5 C14 B6 B1 -101.73(18) . . . . ?
B5 C14 B6 B7 -38.32(16) . . . . ?
B5 C14 B3 C13 101.24(17) . . . . ?
B5 C14 B3 B2 64.6(2) . . . . ?
B5 C14 B3 B4 -37.52(17) . . . . ?
B5 C14 B3 B9 1.2(2) . . . . ?
B5 C14 B4 B3 140.71(18) . . . . ?
B5 C14 B4 B9 101.83(18) . . . . ?
B5 C14 B4 B8 39.00(17) . . . . ?
B5 B6 B1 C13 -98.60(16) . . . . ?
B5 B6 B1 B2 -63.77(19) . . . . ?
B5 B6 B1 B7 37.34(16) . . . . ?
B5 B6 B1 B10 -0.2(2) . . . . ?
B5 B6 B7 B1 -138.29(18) . . . . ?
B5 B6 B7 B10 -100.9(2) . . . . ?
B5 B6 B7 B8 -38.02(17) . . . . ?
B5 B4 B9 B3 100.84(18) . . . . ?
B5 B4 B9 B2 63.4(2) . . . . ?
B5 B4 B9 B10 0.3(2) . . . . ?
B5 B4 B9 B8 -36.84(16) . . . . ?
B5 B4 B8 B7 37.22(17) . . . . ?
B5 B4 B8 B9 138.83(18) . . . . ?
B5 B4 B8 B10 100.9(2) . . . . ?
B5 B7 B10 B1 -101.76(18) . . . . ?
B5 B7 B10 B2 -64.3(2) . . . . ?
B5 B7 B10 B9 -0.8(2) . . . . ?
B5 B7 B10 B8 36.95(16) . . . . ?
B5 B7 B8 B4 -37.31(16) . . . . ?
B5 B7 B8 B9 -100.41(18) . . . . ?
B5 B7 B8 B10 -138.59(17) . . . . ?
B9 B3 B2 C13 135.89(17) . . . . ?
B9 B3 B2 B1 100.81(18) . . . . ?
B9 B3 B2 B10 37.73(17) . . . . ?
B9 B3 B4 C14 -135.81(17) . . . . ?
B9 B3 B4 B5 -101.03(19) . . . . ?
B9 B3 B4 B8 -37.79(17) . . . . ?
B9 B2 B10 B1 138.39(19) . . . . ?
B9 B2 B10 B7 100.8(2) . . . . ?
B9 B2 B10 B8 37.05(17) . . . . ?
B9 B4 B5 C14 -98.48(17) . . . . ?
B9 B4 B5 B6 -63.5(2) . . . . ?
B9 B4 B5 B7 -0.8(2) . . . . ?
B9 B4 B5 B8 36.98(16) . . . . ?
B9 B4 B8 B7 -101.6(2) . . . . ?
B9 B4 B8 B5 -138.83(18) . . . . ?
B9 B4 B8 B10 -37.89(17) . . . . ?
B9 B10 B8 B4 37.45(16) . . . . ?
B9 B10 B8 B7 137.76(17) . . . . ?
B9 B10 B8 B5 100.83(18) . . . . ?
C4 C3 C2 C1 -1.0(4) . . . . ?
B10 B1 B2 C13 -135.34(18) . . . . ?
B10 B1 B2 B3 -100.08(19) . . . . ?
B10 B1 B2 B9 -37.31(16) . . . . ?
B10 B1 B7 B6 137.85(18) . . . . ?
B10 B1 B7 B5 100.0(2) . . . . ?
B10 B1 B7 B8 36.61(17) . . . . ?
B10 B2 B9 B3 -137.70(18) . . . . ?
B10 B2 B9 B4 -100.11(19) . . . . ?
B10 B2 B9 B8 -36.56(17) . . . . ?
B10 B7 B5 C14 62.7(2) . . . . ?
B10 B7 B5 B6 100.71(18) . . . . ?
B10 B7 B5 B4 1.0(2) . . . . ?
B10 B7 B5 B8 -36.74(16) . . . . ?
B10 B7 B8 B4 101.27(19) . . . . ?
B10 B7 B8 B5 138.59(17) . . . . ?
B10 B7 B8 B9 38.18(16) . . . . ?
B10 B9 B8 B4 -137.97(18) . . . . ?
B10 B9 B8 B7 -38.03(17) . . . . ?
B10 B9 B8 B5 -101.2(2) . . . . ?
C2 C3 C4 C5 3.0(4) . . . . ?
B8 B4 B5 C14 -135.46(18) . . . . ?
B8 B4 B5 B6 -100.53(19) . . . . ?
B8 B4 B5 B7 -37.77(16) . . . . ?
B8 B4 B9 B3 137.68(18) . . . . ?
B8 B4 B9 B2 100.23(19) . . . . ?
B8 B4 B9 B10 37.14(16) . . . . ?
B8 B7 B5 C14 99.42(18) . . . . ?
B8 B7 B5 B6 137.45(18) . . . . ?
B8 B7 B5 B4 37.72(16) . . . . ?
B8 B7 B10 B1 -138.71(17) . . . . ?
B8 B7 B10 B2 -101.22(19) . . . . ?
B8 B7 B10 B9 -37.73(16) . . . . ?
B8 B9 B10 B1 101.48(19) . . . . ?
B8 B9 B10 B2 138.66(18) . . . . ?
B8 B9 B10 B7 37.82(16) . . . . ?
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 0.328 0.250 216.9 39.0 '1 THF'
2 0.000 0.672 0.750 216.9 39.0 '1 THF'
3 0.500 0.172 0.750 216.9 39.0 '1 THF'
4 0.500 0.828 0.250 216.9 39.0 '1 THF'
