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#$Date: 2023-06-15 11:38:47 +0300 (Thu, 15 Jun 2023) $
#$Revision: 284475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107370.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_8107370
loop_
_publ_author_name
'Wang, Bing'
'Hu, Bo-Han'
'Wu, Di'
_publ_section_title
;
 The crystal structure of
 1,4-bis(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-3,6-bis
 ((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene)-1,4-dialuminacyclohexane --
 benzene (1/2), C50H72Al2B2O4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              119
_journal_page_last               121
_journal_paper_doi               10.1515/ncrs-2022-0508
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C38 H60 Al2 B2 O4, 2(C6 H6)'
_chemical_formula_sum            'C50 H72 Al2 B2 O4'
_chemical_formula_weight         812.65
_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
_cell_angle_alpha                112.7800(10)
_cell_angle_beta                 102.5410(10)
_cell_angle_gamma                93.8340(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7261(2)
_cell_length_b                   11.1827(3)
_cell_length_c                   13.8599(4)
_cell_measurement_reflns_used    9662
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.88
_cell_volume                     1199.98(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.205
_diffrn_reflns_theta_min         2.003
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1156 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.9733.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0365
_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)+(0.0524P)²+0.4119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4777
_reflns_number_total             5315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0508_suppl.cif
_cod_data_source_block           2
_cod_database_code               8107370
_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   0.959
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C)
;
_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
Al1 Al 0.39619(4) 0.42606(3) 0.56499(3) 0.02037(10) Uani 1 1 d . . . . .
O1 O 0.40641(9) 0.52565(8) 0.71435(6) 0.02280(17) Uani 1 1 d . . . . .
O2 O 0.55381(10) 0.70400(9) 0.86461(7) 0.0305(2) Uani 1 1 d . . . . .
C1 C 0.71920(13) 0.47889(12) 0.51828(9) 0.0248(2) Uani 1 1 d . . . . .
H1A H 0.713042 0.384922 0.471040 0.030 Uiso 1 1 calc R . . . .
H1B H 0.832323 0.520320 0.552821 0.030 Uiso 1 1 calc R . . . .
C2 C 0.62896(13) 0.49504(11) 0.60013(9) 0.0224(2) Uani 1 1 d . . . . .
C3 C 0.68472(13) 0.58211(12) 0.70641(10) 0.0260(2) Uani 1 1 d . . . . .
H3 H 0.793170 0.622626 0.738510 0.031 Uiso 1 1 calc R . . . .
C4 C 0.30514(14) 0.56349(12) 0.79205(9) 0.0250(2) Uani 1 1 d . . . . .
C5 C 0.32607(17) 0.47445(13) 0.85167(10) 0.0344(3) Uani 1 1 d . . . . .
H5A H 0.294593 0.382359 0.799196 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.259197 0.493902 0.902471 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.437939 0.489603 0.891843 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.13392(15) 0.54442(14) 0.72877(11) 0.0344(3) Uani 1 1 d . . . . .
H6A H 0.127912 0.591054 0.681365 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.068583 0.579464 0.779332 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.094389 0.450404 0.684642 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.38627(15) 0.70880(12) 0.86420(10) 0.0288(3) Uani 1 1 d . . . . .
C8 C 0.37385(18) 0.75889(15) 0.98023(11) 0.0412(3) Uani 1 1 d . . . . .
H8A H 0.421626 0.703222 1.014249 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.261522 0.756177 0.980647 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.430377 0.849663 1.020791 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.33304(19) 0.80330(14) 0.81371(13) 0.0421(3) Uani 1 1 d . . . . .
H9A H 0.403378 0.888684 0.854125 0.063 Uiso 1 1 calc GR . . . .
H9B H 0.223431 0.814497 0.816517 0.063 Uiso 1 1 calc GR . . . .
H9C H 0.338048 0.767517 0.737991 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.32306(14) 0.23031(11) 0.50959(9) 0.0252(2) Uani 1 1 d . . . . .
C11 C 0.42000(14) 0.18778(11) 0.58920(10) 0.0270(2) Uani 1 1 d . . . . .
C12 C 0.32493(16) 0.15647(12) 0.64474(10) 0.0299(3) Uani 1 1 d . . . . .
C13 C 0.16306(15) 0.17256(12) 0.60355(11) 0.0311(3) Uani 1 1 d . . . . .
C14 C 0.15912(14) 0.21131(11) 0.52162(10) 0.0286(3) Uani 1 1 d . . . . .
C15 C 0.3424(2) 0.16660(13) 0.39369(11) 0.0389(3) Uani 1 1 d . . . . .
H15A H 0.275711 0.201585 0.347716 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.309708 0.071074 0.364405 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.454167 0.186522 0.395082 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.59319(16) 0.17856(13) 0.59948(13) 0.0386(3) Uani 1 1 d . . . . .
H16A H 0.604346 0.103379 0.536336 0.058 Uiso 1 1 calc GR . . . .
H16B H 0.638630 0.166699 0.665697 0.058 Uiso 1 1 calc GR . . . .
H16C H 0.649648 0.259587 0.603117 0.058 Uiso 1 1 calc GR . . . .
C17 C 0.3722(2) 0.11036(16) 0.73379(13) 0.0485(4) Uani 1 1 d . . . . .
H17A H 0.335218 0.164231 0.796264 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.488414 0.118726 0.755526 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.323853 0.018062 0.707637 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.0254(2) 0.14867(16) 0.64662(14) 0.0492(4) Uani 1 1 d . . . . .
H18A H 0.013440 0.058537 0.641626 0.074 Uiso 1 1 calc GR . . . .
H18B H -0.072458 0.160984 0.603684 0.074 Uiso 1 1 calc GR . . . .
H18C H 0.045442 0.210932 0.722610 0.074 Uiso 1 1 calc GR . . . .
C19 C 0.01347(17) 0.22867(15) 0.45052(13) 0.0438(4) Uani 1 1 d . . . . .
H19A H -0.000399 0.321058 0.480016 0.066 Uiso 1 1 calc GR . . . .
H19B H -0.080318 0.173244 0.448215 0.066 Uiso 1 1 calc GR . . . .
H19C H 0.026205 0.203002 0.376983 0.066 Uiso 1 1 calc GR . . . .
B1 B 0.55911(16) 0.60839(13) 0.76847(11) 0.0252(3) Uani 1 1 d . . . . .
C20 C 0.0721(2) 0.41111(17) 1.03287(13) 0.0473(4) Uani 1 1 d . . . . .
H20 H 0.121595 0.349718 1.055378 0.057 Uiso 1 1 calc R . . . .
C21 C -0.0423(2) 0.36710(17) 0.93515(13) 0.0459(4) Uani 1 1 d . . . . .
H21 H -0.071433 0.275517 0.890525 0.055 Uiso 1 1 calc R . . . .
C22 C -0.1146(2) 0.45620(18) 0.90213(13) 0.0474(4) Uani 1 1 d . . . . .
H22 H -0.193308 0.425999 0.834842 0.057 Uiso 1 1 calc R . . . .
C23 C 0.9828(2) 1.00279(16) 0.89980(14) 0.0519(4) Uani 1 1 d . . . . .
H23 H 0.971179 1.005006 0.830782 0.062 Uiso 1 1 calc R . . . .
C24 C 0.8590(2) 0.93987(15) 0.91984(14) 0.0498(4) Uani 1 1 d . . . . .
H24 H 0.762560 0.898574 0.864584 0.060 Uiso 1 1 calc R . . . .
C25 C 0.8763(2) 0.93746(15) 1.01951(15) 0.0510(4) Uani 1 1 d . . . . .
H25 H 0.791365 0.894679 1.033523 0.061 Uiso 1 1 calc R . . . .
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'
Al Al 0.0645 0.0514 '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'
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
O1 Al1 C1 106.67(4) . 2_666
O1 Al1 C2 87.88(4) . .
O1 Al1 C10 115.05(4) . .
C1 Al1 C10 117.63(5) 2_666 .
C2 Al1 C1 106.07(5) . 2_666
C2 Al1 C10 119.21(5) . .
C4 O1 Al1 142.27(7) . .
B1 O1 Al1 109.58(7) . .
B1 O1 C4 107.31(9) . .
B1 O2 C7 108.11(9) . .
Al1 C1 H1A 111.5 2_666 .
Al1 C1 H1B 111.5 2_666 .
H1A C1 H1B 109.3 . .
C2 C1 Al1 101.44(7) . 2_666
C2 C1 H1A 111.5 . .
C2 C1 H1B 111.5 . .
C1 C2 Al1 124.50(8) . .
C3 C2 Al1 110.81(8) . .
C3 C2 C1 123.31(11) . .
C2 C3 H3 122.9 . .
C2 C3 B1 114.27(10) . .
B1 C3 H3 122.9 . .
O1 C4 C5 106.37(9) . .
O1 C4 C6 108.82(9) . .
O1 C4 C7 99.91(9) . .
C5 C4 C7 113.35(10) . .
C6 C4 C5 111.70(11) . .
C6 C4 C7 115.53(10) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O2 C7 C4 102.56(9) . .
O2 C7 C8 108.71(10) . .
O2 C7 C9 106.64(10) . .
C8 C7 C4 114.40(11) . .
C8 C7 C9 110.76(11) . .
C9 C7 C4 113.07(11) . .
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 . .
C11 C10 Al1 106.32(8) . .
C11 C10 C15 115.41(10) . .
C14 C10 Al1 107.31(8) . .
C14 C10 C11 103.73(10) . .
C14 C10 C15 116.37(11) . .
C15 C10 Al1 107.05(8) . .
C10 C11 C16 123.13(11) . .
C12 C11 C10 108.92(11) . .
C12 C11 C16 127.92(12) . .
C11 C12 C13 109.12(11) . .
C11 C12 C17 127.46(13) . .
C13 C12 C17 123.41(13) . .
C12 C13 C18 124.22(13) . .
C14 C13 C12 108.85(11) . .
C14 C13 C18 126.93(13) . .
C10 C14 C19 124.29(12) . .
C13 C14 C10 109.20(11) . .
C13 C14 C19 126.47(12) . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O1 B1 C3 116.44(10) . .
O2 B1 O1 110.04(10) . .
O2 B1 C3 133.23(11) . .
C21 C20 H20 119.9 . .
C22 C20 H20 119.9 2_567 .
C22 C20 C21 120.18(15) 2_567 .
C20 C21 H21 120.0 . .
C20 C21 C22 120.05(16) . .
C22 C21 H21 120.0 . .
C20 C22 C21 119.77(15) 2_567 .
C20 C22 H22 120.1 2_567 .
C21 C22 H22 120.1 . .
C24 C23 H23 120.0 . .
C24 C23 C25 120.00(17) . 2_777
C25 C23 H23 120.0 2_777 .
C23 C24 H24 120.1 . .
C25 C24 C23 119.72(16) . .
C25 C24 H24 120.1 . .
C23 C25 H25 119.9 2_777 .
C24 C25 C23 120.27(16) . 2_777
C24 C25 H25 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.9117(8) .
Al1 C1 2.0160(12) 2_666
Al1 C2 2.0070(12) .
Al1 C10 2.0217(12) .
O1 C4 1.4934(13) .
O1 B1 1.4345(15) .
O2 C7 1.4653(15) .
O2 B1 1.3605(16) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.4792(15) .
C2 C3 1.3672(17) .
C3 H3 0.9500 .
C3 B1 1.5115(18) .
C4 C5 1.5178(17) .
C4 C6 1.5134(17) .
C4 C7 1.5563(17) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.5159(17) .
C7 C9 1.5229(19) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.4879(16) .
C10 C14 1.4865(17) .
C10 C15 1.5376(17) .
C11 C12 1.3603(18) .
C11 C16 1.5012(17) .
C12 C13 1.4549(18) .
C12 C17 1.5032(18) .
C13 C14 1.3580(19) .
C13 C18 1.5045(19) .
C14 C19 1.5038(17) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20 0.9500 .
C20 C21 1.380(2) .
C20 C22 1.377(2) 2_567
C21 H21 0.9500 .
C21 C22 1.383(2) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C23 C24 1.385(2) .
C23 C25 1.387(2) 2_777
C24 H24 0.9500 .
C24 C25 1.368(3) .
C25 H25 0.9500 .
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
Al1 O1 C4 C5 100.39(12) . . . .
Al1 O1 C4 C6 -20.08(16) . . . .
Al1 O1 C4 C7 -141.53(10) . . . .
Al1 O1 B1 O2 163.45(8) . . . .
Al1 O1 B1 C3 -11.26(12) . . . .
Al1 C1 C2 Al1 61.20(10) 2_666 . . .
Al1 C1 C2 C3 -104.13(11) 2_666 . . .
Al1 C2 C3 B1 -2.26(12) . . . .
Al1 C10 C11 C12 109.53(10) . . . .
Al1 C10 C11 C16 -72.45(13) . . . .
Al1 C10 C14 C13 -108.11(10) . . . .
Al1 C10 C14 C19 73.76(13) . . . .
O1 C4 C7 O2 -33.52(10) . . . .
O1 C4 C7 C8 -151.03(11) . . . .
O1 C4 C7 C9 80.92(12) . . . .
C1 C2 C3 B1 164.83(10) . . . .
C2 C3 B1 O1 9.16(15) . . . .
C2 C3 B1 O2 -164.00(13) . . . .
C4 O1 B1 O2 -8.46(13) . . . .
C4 O1 B1 C3 176.83(10) . . . .
C5 C4 C7 O2 79.25(12) . . . .
C5 C4 C7 C8 -38.27(15) . . . .
C5 C4 C7 C9 -166.31(11) . . . .
C6 C4 C7 O2 -150.03(10) . . . .
C6 C4 C7 C8 92.46(14) . . . .
C6 C4 C7 C9 -35.58(15) . . . .
C7 O2 B1 O1 -14.81(13) . . . .
C7 O2 B1 C3 158.68(13) . . . .
C10 C11 C12 C13 1.62(14) . . . .
C10 C11 C12 C17 -179.19(12) . . . .
C11 C10 C14 C13 4.18(13) . . . .
C11 C10 C14 C19 -173.96(11) . . . .
C11 C12 C13 C14 1.11(14) . . . .
C11 C12 C13 C18 -179.10(12) . . . .
C12 C13 C14 C10 -3.37(14) . . . .
C12 C13 C14 C19 174.71(12) . . . .
C14 C10 C11 C12 -3.47(13) . . . .
C14 C10 C11 C16 174.55(11) . . . .
C15 C10 C11 C12 -131.95(12) . . . .
C15 C10 C11 C16 46.07(16) . . . .
C15 C10 C14 C13 132.07(11) . . . .
C15 C10 C14 C19 -46.06(16) . . . .
C16 C11 C12 C13 -176.28(12) . . . .
C16 C11 C12 C17 2.9(2) . . . .
C17 C12 C13 C14 -178.12(12) . . . .
C17 C12 C13 C18 1.7(2) . . . .
C18 C13 C14 C10 176.85(12) . . . .
C18 C13 C14 C19 -5.1(2) . . . .
B1 O1 C4 C5 -92.12(11) . . . .
B1 O1 C4 C6 147.41(10) . . . .
B1 O1 C4 C7 25.96(11) . . . .
B1 O2 C7 C4 30.78(12) . . . .
B1 O2 C7 C8 152.27(11) . . . .
B1 O2 C7 C9 -88.26(12) . . . .
C20 C21 C22 C20 0.0(3) . . . 2_567
C22 C20 C21 C22 0.0(3) 2_567 . . .
C23 C24 C25 C23 -0.3(3) . . . 2_777
C25 C23 C24 C25 0.3(3) 2_777 . . .
