#------------------------------------------------------------------------------
#$Date: 2026-04-10 00:09:55 +0200 (Fri, 10 Apr 2026) $
#$Revision: 305501 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/70/1577067.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_1577067
loop_
_publ_author_name
'Rubio, Victoria P.'
'Durham, Mckinley H.'
'Scurria, Matthew'
'Kerr, Tyler A.'
'Gutierrez, Osvaldo'
'Spokoyny, Alex'
_publ_section_title
;
 Bridging Lewis Acidic Antimony Centers with Electron-Withdrawing
 Carborane Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D6SC00316H
_journal_year                    2026
_chemical_formula_moiety         'C4 H20 B20 Cl2 Sb2, C6 H6'
_chemical_formula_sum            'C10 H26 B20 Cl2 Sb2'
_chemical_formula_weight         676.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-12-10 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8546(19)
_cell_length_b                   10.786(3)
_cell_length_c                   17.373(5)
_cell_measurement_reflns_used    1071
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.502
_cell_measurement_theta_min      2.222
_cell_volume                     1284.5(6)
_computing_cell_refinement       'SAINT V8.41'
_computing_data_collection
'Bruker BIS 2013.12.0.0/01-Nov-2013 and APEX2_2014.9-0'
_computing_data_reduction        'SAINT V8.41'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker Apex-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 three-axis goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_min         2.223
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_type              K780
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1179
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0983P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                816
_reflns_number_total             1179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6sc00316h2.cif
_cod_data_source_block           as28vr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1284.4(6)
_cod_database_code               1577067
_shelx_shelxl_version_number     2019/3
_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_min   0.810
_shelx_estimated_absorpt_t_max   0.944
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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
Sb1 Sb 0.4396(4) 0.69840(10) 0.500000 0.0217(5) Uani 0.755(6) 2 d DS T P A 1
Cl1 Cl 0.1001(5) 0.7046(4) 0.500000 0.0341(12) Uani 0.755(6) 2 d DS T P A 1
C1 C 0.4647(14) 0.5724(9) 0.4001(5) 0.018(2) Uani 0.755(6) 1 d D . P A 1
B1 B 0.561(2) 0.6475(10) 0.3238(6) 0.023(3) Uani 0.755(6) 1 d D . P A 1
H1 H 0.600543 0.748333 0.323887 0.028 Uiso 0.755(6) 1 calc R U P A 1
B2 B 0.3154(18) 0.5964(12) 0.3249(6) 0.024(2) Uani 0.755(6) 1 d D . P A 1
H2 H 0.189757 0.662693 0.325679 0.028 Uiso 0.755(6) 1 calc R U P A 1
B3 B 0.2990(15) 0.4622(13) 0.3746(8) 0.023(3) Uani 0.755(6) 1 d D . P A 1
H3 H 0.167277 0.437435 0.409475 0.028 Uiso 0.755(6) 1 calc R U P A 1
B4 B 0.3007(16) 0.4614(13) 0.2756(7) 0.024(3) Uani 0.755(6) 1 d D . P A 1
H4 H 0.166711 0.435717 0.242340 0.029 Uiso 0.755(6) 1 calc R U P A 1
B5 B 0.4647(17) 0.5780(12) 0.2432(6) 0.018(3) Uani 0.755(6) 1 d D . P A 1
H5 H 0.442417 0.631226 0.188521 0.022 Uiso 0.755(6) 1 calc R U P A 1
C2 C 0.500000 1.000000 0.5782(9) 0.018(4) Uani 0.755(6) 2 d DS TU P A 1
H2C H 0.500000 1.000000 0.632879 0.021 Uiso 0.755(6) 2 calc R U P A 1
C3 C 0.6723(17) 0.9963(11) 0.5393(4) 0.024(3) Uani 0.755(6) 1 d D U P A 1
H3C H 0.792114 0.993702 0.566700 0.029 Uiso 0.755(6) 1 calc R U P A 1
Sb1B Sb 0.5608(13) 0.6977(4) 0.500000 0.0350(18) Uani 0.245(6) 2 d DS TU P A 2
Cl1B Cl 0.8970(17) 0.7080(14) 0.500000 0.049(4) Uani 0.245(6) 2 d DS TU P A 2
C1B C 0.523(4) 0.568(2) 0.4021(11) 0.025(4) Uani 0.245(6) 1 d D U P A 2
B1B B 0.672(4) 0.597(3) 0.3281(16) 0.023(4) Uani 0.245(6) 1 d D U P A 2
H1B H 0.788509 0.669139 0.332476 0.028 Uiso 0.245(6) 1 calc R U P A 2
B2B B 0.420(5) 0.637(2) 0.3250(13) 0.023(4) Uani 0.245(6) 1 d D U P A 2
H2B H 0.366818 0.735398 0.324988 0.028 Uiso 0.245(6) 1 calc R U P A 2
B3B B 0.292(4) 0.528(3) 0.3723(15) 0.023(4) Uani 0.245(6) 1 d D U P A 2
H3B H 0.153370 0.546726 0.404199 0.028 Uiso 0.245(6) 1 calc R U P A 2
B4B B 0.300(4) 0.530(3) 0.2738(15) 0.022(4) Uani 0.245(6) 1 d D U P A 2
H4B H 0.168344 0.550786 0.237818 0.027 Uiso 0.245(6) 1 calc R U P A 2
B5B B 0.539(4) 0.571(4) 0.2455(13) 0.023(5) Uani 0.245(6) 1 d D U P A 2
H5B H 0.572213 0.622998 0.191173 0.028 Uiso 0.245(6) 1 calc R U P A 2
C2B C 0.5984(14) 0.994(4) 0.566(2) 0.027(10) Uani 0.245(6) 1 d D U P A 2
H2D H 0.664722 0.985501 0.613703 0.032 Uiso 0.245(6) 1 calc R U P A 2
C3B C 0.703(7) 0.996(7) 0.500000 0.027(11) Uani 0.245(6) 2 d DS TU P A 2
H3D H 0.841752 0.997889 0.500000 0.032 Uiso 0.245(6) 2 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
C1 Sb1 C1 103.4(5) . 6_556 ?
C1 Sb1 Cl1 95.5(3) . . ?
C1 Sb1 Cl1 95.5(3) 6_556 . ?
C1 C1 B2 109.1(7) 2_665 . ?
C1 C1 B1 110.0(7) 2_665 . ?
B2 C1 B1 63.6(7) . . ?
C1 C1 B3 62.0(7) 2_665 . ?
B2 C1 B3 59.9(7) . . ?
B1 C1 B3 113.1(8) . . ?
C1 C1 B3 60.9(7) 2_665 2_665 ?
B2 C1 B3 114.0(8) . 2_665 ?
B1 C1 B3 62.1(7) . 2_665 ?
B3 C1 B3 114.2(7) . 2_665 ?
C1 C1 Sb1 127.6(3) 2_665 . ?
B2 C1 Sb1 118.0(6) . . ?
B1 C1 Sb1 110.6(6) . . ?
B3 C1 Sb1 125.5(7) . . ?
B3 C1 Sb1 114.1(7) 2_665 . ?
C1 B1 B5 106.2(8) . . ?
C1 B1 B4 105.6(8) . 2_665 ?
B5 B1 B4 61.3(6) . 2_665 ?
C1 B1 B3 59.8(6) . 2_665 ?
B5 B1 B3 108.9(8) . 2_665 ?
B4 B1 B3 59.1(7) 2_665 2_665 ?
C1 B1 B2 58.0(6) . . ?
B5 B1 B2 60.5(7) . . ?
B4 B1 B2 108.3(8) 2_665 . ?
B3 B1 B2 107.6(7) 2_665 . ?
C1 B2 B3 60.7(6) . . ?
C1 B2 B4 107.3(8) . . ?
B3 B2 B4 61.1(7) . . ?
C1 B2 B5 104.8(8) . . ?
B3 B2 B5 110.8(8) . . ?
B4 B2 B5 62.0(7) . . ?
C1 B2 B1 58.5(6) . . ?
B3 B2 B1 109.6(8) . . ?
B4 B2 B1 108.6(8) . . ?
B5 B2 B1 58.3(6) . . ?
B2 B3 C1 59.4(7) . . ?
B2 B3 B4 59.5(7) . . ?
C1 B3 B4 105.0(8) . . ?
B2 B3 C1 104.8(8) . 2_665 ?
C1 B3 C1 57.1(7) . 2_665 ?
B4 B3 C1 104.5(8) . 2_665 ?
B2 B3 B1 106.5(8) . 2_665 ?
C1 B3 B1 103.7(8) . 2_665 ?
B4 B3 B1 59.4(7) . 2_665 ?
C1 B3 B1 58.1(6) 2_665 2_665 ?
B2 B4 B3 59.3(7) . . ?
B2 B4 B1 107.9(8) . 2_665 ?
B3 B4 B1 61.4(7) . 2_665 ?
B2 B4 B5 108.4(10) . 2_665 ?
B3 B4 B5 109.2(8) . 2_665 ?
B1 B4 B5 59.3(6) 2_665 2_665 ?
B2 B4 B5 60.9(7) . . ?
B3 B4 B5 108.5(8) . . ?
B1 B4 B5 106.8(8) 2_665 . ?
B5 B4 B5 59.4(8) 2_665 . ?
B1 B5 B5 108.2(7) . 2_665 ?
B1 B5 B4 59.5(7) . 2_665 ?
B5 B5 B4 60.9(7) 2_665 2_665 ?
B1 B5 B2 61.3(7) . . ?
B5 B5 B2 105.6(8) 2_665 . ?
B4 B5 B2 107.5(7) 2_665 . ?
B1 B5 B4 107.1(8) . . ?
B5 B5 B4 59.7(8) 2_665 . ?
B4 B5 B4 107.8(9) 2_665 . ?
B2 B5 B4 57.1(7) . . ?
C3 C2 C3 120.4(15) 2_675 . ?
C2 C3 C3 119.8(7) . 6_556 ?
C1B Sb1B C1B 100.1(14) 6_556 . ?
C1B Sb1B Cl1B 98.5(7) 6_556 . ?
C1B Sb1B Cl1B 98.5(7) . . ?
C1B C1B B1B 108(2) 2_665 . ?
C1B C1B B2B 110.1(15) 2_665 . ?
B1B C1B B2B 64.0(11) . . ?
C1B C1B B3B 64(2) 2_665 . ?
B1B C1B B3B 112.1(13) . . ?
B2B C1B B3B 59.1(11) . . ?
B3B C1B B3B 115.9(18) 2_665 . ?
C1B C1B Sb1B 129.9(7) 2_665 . ?
B1B C1B Sb1B 113.6(15) . . ?
B2B C1B Sb1B 112.2(16) . . ?
B3B C1B Sb1B 121.7(15) 2_665 . ?
B3B C1B Sb1B 119.8(16) . . ?
B3B B1B C1B 64(2) 2_665 . ?
B3B B1B B5B 111(2) 2_665 . ?
C1B B1B B5B 106.9(13) . . ?
B4B B1B B5B 57.2(19) 2_665 . ?
B3B B1B B2B 112(2) 2_665 . ?
C1B B1B B2B 58.5(10) . . ?
B4B B1B B2B 107(2) 2_665 . ?
B5B B1B B2B 60.2(11) . . ?
B4B B2B B3B 61.4(11) . . ?
B4B B2B C1B 108.7(15) . . ?
B3B B2B C1B 61.3(10) . . ?
B4B B2B B5B 62.2(10) . . ?
B3B B2B B5B 110.1(17) . . ?
C1B B2B B5B 104.4(16) . . ?
B4B B2B B1B 108.9(15) . . ?
B3B B2B B1B 108.5(15) . . ?
C1B B2B B1B 57.4(10) . . ?
B5B B2B B1B 58.1(10) . . ?
B1B B3B B2B 106(2) 2_665 . ?
B1B B3B B4B 61.0(18) 2_665 . ?
B2B B3B B4B 59.2(11) . . ?
B1B B3B C1B 103(2) 2_665 . ?
B2B B3B C1B 59.6(10) . . ?
B4B B3B C1B 105.7(13) . . ?
C1B B3B C1B 52(2) 2_665 . ?
B5B B4B B2B 107(2) 2_665 . ?
B1B B4B B2B 102.0(18) 2_665 . ?
B5B B4B B3B 108(2) 2_665 . ?
B1B B4B B3B 55.3(17) 2_665 . ?
B2B B4B B3B 59.5(11) . . ?
B5B B4B B5B 57(3) 2_665 . ?
B1B B4B B5B 105(2) 2_665 . ?
B2B B4B B5B 61.1(11) . . ?
B3B B4B B5B 107.9(13) . . ?
B4B B5B B5B 66(3) 2_665 2_665 ?
B4B B5B B1B 59.9(19) 2_665 . ?
B5B B5B B1B 109(2) 2_665 . ?
B4B B5B B2B 110.6(18) 2_665 . ?
B5B B5B B2B 103.1(17) 2_665 . ?
B1B B5B B2B 61.7(11) . . ?
B4B B5B B4B 112(3) 2_665 . ?
B5B B5B B4B 57(2) 2_665 . ?
B1B B5B B4B 107.3(13) . . ?
B2B B5B B4B 56.7(11) . . ?
C2B C3B C2B 116(5) 6_556 . ?
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
Sb1 C1 2.211(9) . ?
Sb1 C1 2.211(9) 6_556 ?
Sb1 Cl1 2.328(4) . ?
C1 C1 1.635(18) 2_665 ?
C1 B2 1.679(13) . ?
C1 B1 1.689(14) . ?
C1 B3 1.702(14) . ?
C1 B3 1.720(14) 2_665 ?
B1 B5 1.721(15) . ?
B1 B4 1.725(17) 2_665 ?
B1 B3 1.759(17) 2_665 ?
B1 B2 1.774(18) . ?
B2 B3 1.688(17) . ?
B2 B4 1.691(17) . ?
B2 B5 1.761(15) . ?
B3 B4 1.719(17) . ?
B4 B5 1.756(15) 2_665 ?
B4 B5 1.779(17) . ?
B5 B5 1.75(2) 2_665 ?
C2 C3 1.361(10) 2_675 ?
C2 C3 1.361(10) . ?
C3 C3 1.364(13) 6_556 ?
Sb1B C1B 2.217(18) 6_556 ?
Sb1B C1B 2.217(18) . ?
Sb1B Cl1B 2.307(13) . ?
C1B C1B 1.50(5) 2_665 ?
C1B B1B 1.67(2) . ?
C1B B2B 1.69(2) . ?
C1B B3B 1.72(5) 2_665 ?
C1B B3B 1.72(2) . ?
B1B B3B 1.57(4) 2_665 ?
B1B B4B 1.67(4) 2_665 ?
B1B B5B 1.72(2) . ?
B1B B2B 1.78(3) . ?
B2B B4B 1.68(2) . ?
B2B B3B 1.68(2) . ?
B2B B5B 1.76(2) . ?
B3B B4B 1.71(2) . ?
B4B B5B 1.62(5) 2_665 ?
B4B B5B 1.77(2) . ?
B5B B5B 1.63(8) 2_665 ?
C2B C3B 1.354(14) . ?
C2B C2B 1.354(18) 2_675 ?
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
C1 C1 B1 B5 63.9(11) 2_665 . . . ?
B2 C1 B1 B5 -38.1(8) . . . . ?
B3 C1 B1 B5 -3.3(12) . . . . ?
B3 C1 B1 B5 102.8(9) 2_665 . . . ?
Sb1 C1 B1 B5 -150.0(7) . . . . ?
C1 C1 B1 B4 -0.1(12) 2_665 . . 2_665 ?
B2 C1 B1 B4 -102.1(8) . . . 2_665 ?
B3 C1 B1 B4 -67.3(11) . . . 2_665 ?
B3 C1 B1 B4 38.8(8) 2_665 . . 2_665 ?
Sb1 C1 B1 B4 146.0(7) . . . 2_665 ?
C1 C1 B1 B3 -38.9(8) 2_665 . . 2_665 ?
B2 C1 B1 B3 -140.9(8) . . . 2_665 ?
B3 C1 B1 B3 -106.1(8) . . . 2_665 ?
Sb1 C1 B1 B3 107.2(7) . . . 2_665 ?
C1 C1 B1 B2 102.0(9) 2_665 . . . ?
B3 C1 B1 B2 34.8(8) . . . . ?
B3 C1 B1 B2 140.9(8) 2_665 . . . ?
Sb1 C1 B1 B2 -111.9(7) . . . . ?
C1 C1 B2 B3 39.2(8) 2_665 . . . ?
B1 C1 B2 B3 142.6(8) . . . . ?
B3 C1 B2 B3 105.1(8) 2_665 . . . ?
Sb1 C1 B2 B3 -116.9(8) . . . . ?
C1 C1 B2 B4 -1.8(12) 2_665 . . . ?
B1 C1 B2 B4 101.6(9) . . . . ?
B3 C1 B2 B4 -41.0(8) . . . . ?
B3 C1 B2 B4 64.1(11) 2_665 . . . ?
Sb1 C1 B2 B4 -158.0(7) . . . . ?
C1 C1 B2 B5 -66.6(12) 2_665 . . . ?
B1 C1 B2 B5 36.8(8) . . . . ?
B3 C1 B2 B5 -105.8(9) . . . . ?
B3 C1 B2 B5 -0.7(12) 2_665 . . . ?
Sb1 C1 B2 B5 137.2(7) . . . . ?
C1 C1 B2 B1 -103.4(9) 2_665 . . . ?
B3 C1 B2 B1 -142.6(8) . . . . ?
B3 C1 B2 B1 -37.6(9) 2_665 . . . ?
Sb1 C1 B2 B1 100.4(8) . . . . ?
B5 B1 B2 C1 137.1(9) . . . . ?
B4 B1 B2 C1 97.3(9) 2_665 . . . ?
B3 B1 B2 C1 34.9(7) 2_665 . . . ?
C1 B1 B2 B3 -34.2(8) . . . . ?
B5 B1 B2 B3 102.9(9) . . . . ?
B4 B1 B2 B3 63.1(11) 2_665 . . . ?
B3 B1 B2 B3 0.7(11) 2_665 . . . ?
C1 B1 B2 B4 -99.3(9) . . . . ?
B5 B1 B2 B4 37.8(8) . . . . ?
B4 B1 B2 B4 -2.0(11) 2_665 . . . ?
B3 B1 B2 B4 -64.5(11) 2_665 . . . ?
C1 B1 B2 B5 -137.1(9) . . . . ?
B4 B1 B2 B5 -39.7(8) 2_665 . . . ?
B3 B1 B2 B5 -102.2(9) 2_665 . . . ?
B4 B2 B3 C1 134.3(8) . . . . ?
B5 B2 B3 C1 95.8(9) . . . . ?
B1 B2 B3 C1 33.3(8) . . . . ?
C1 B2 B3 B4 -134.3(8) . . . . ?
B5 B2 B3 B4 -38.5(8) . . . . ?
B1 B2 B3 B4 -101.0(8) . . . . ?
C1 B2 B3 C1 -36.0(6) . . . 2_665 ?
B4 B2 B3 C1 98.3(9) . . . 2_665 ?
B5 B2 B3 C1 59.8(11) . . . 2_665 ?
B1 B2 B3 C1 -2.7(11) . . . 2_665 ?
C1 B2 B3 B1 -96.5(8) . . . 2_665 ?
B4 B2 B3 B1 37.9(8) . . . 2_665 ?
B5 B2 B3 B1 -0.7(11) . . . 2_665 ?
B1 B2 B3 B1 -63.2(10) . . . 2_665 ?
C1 C1 B3 B2 -137.4(7) 2_665 . . . ?
B1 C1 B3 B2 -36.2(8) . . . . ?
B3 C1 B3 B2 -104.8(8) 2_665 . . . ?
Sb1 C1 B3 B2 104.6(8) . . . . ?
C1 C1 B3 B4 -97.7(7) 2_665 . . . ?
B2 C1 B3 B4 39.7(7) . . . . ?
B1 C1 B3 B4 3.5(11) . . . . ?
B3 C1 B3 B4 -65.1(10) 2_665 . . . ?
Sb1 C1 B3 B4 144.3(7) . . . . ?
B2 C1 B3 C1 137.4(7) . . . 2_665 ?
B1 C1 B3 C1 101.2(8) . . . 2_665 ?
B3 C1 B3 C1 32.7(10) 2_665 . . 2_665 ?
Sb1 C1 B3 C1 -118.0(5) . . . 2_665 ?
C1 C1 B3 B1 -36.2(6) 2_665 . . 2_665 ?
B2 C1 B3 B1 101.2(9) . . . 2_665 ?
B1 C1 B3 B1 65.0(11) . . . 2_665 ?
B3 C1 B3 B1 -3.5(13) 2_665 . . 2_665 ?
Sb1 C1 B3 B1 -154.2(6) . . . 2_665 ?
C1 B2 B4 B3 40.8(7) . . . . ?
B5 B2 B4 B3 138.7(8) . . . . ?
B1 B2 B4 B3 102.6(8) . . . . ?
C1 B2 B4 B1 1.7(11) . . . 2_665 ?
B3 B2 B4 B1 -39.1(8) . . . 2_665 ?
B5 B2 B4 B1 99.6(9) . . . 2_665 ?
B1 B2 B4 B1 63.5(10) . . . 2_665 ?
C1 B2 B4 B5 -61.0(11) . . . 2_665 ?
B3 B2 B4 B5 -101.8(9) . . . 2_665 ?
B5 B2 B4 B5 36.9(7) . . . 2_665 ?
B1 B2 B4 B5 0.8(11) . . . 2_665 ?
C1 B2 B4 B5 -97.9(9) . . . . ?
B3 B2 B4 B5 -138.7(8) . . . . ?
B1 B2 B4 B5 -36.1(8) . . . . ?
C1 B3 B4 B2 -39.6(7) . . . . ?
C1 B3 B4 B2 -98.8(9) 2_665 . . . ?
B1 B3 B4 B2 -136.9(9) 2_665 . . . ?
B2 B3 B4 B1 136.9(9) . . . 2_665 ?
C1 B3 B4 B1 97.3(8) . . . 2_665 ?
C1 B3 B4 B1 38.1(8) 2_665 . . 2_665 ?
B2 B3 B4 B5 100.5(11) . . . 2_665 ?
C1 B3 B4 B5 60.9(11) . . . 2_665 ?
C1 B3 B4 B5 1.7(12) 2_665 . . 2_665 ?
B1 B3 B4 B5 -36.4(9) 2_665 . . 2_665 ?
B2 B3 B4 B5 37.4(8) . . . . ?
C1 B3 B4 B5 -2.2(10) . . . . ?
C1 B3 B4 B5 -61.4(11) 2_665 . . . ?
B1 B3 B4 B5 -99.5(9) 2_665 . . . ?
C1 B1 B5 B5 -61.2(12) . . . 2_665 ?
B4 B1 B5 B5 38.1(8) 2_665 . . 2_665 ?
B3 B1 B5 B5 1.8(13) 2_665 . . 2_665 ?
B2 B1 B5 B5 -98.2(10) . . . 2_665 ?
C1 B1 B5 B4 -99.3(9) . . . 2_665 ?
B3 B1 B5 B4 -36.2(9) 2_665 . . 2_665 ?
B2 B1 B5 B4 -136.2(9) . . . 2_665 ?
C1 B1 B5 B2 37.0(8) . . . . ?
B4 B1 B5 B2 136.2(9) 2_665 . . . ?
B3 B1 B5 B2 100.0(9) 2_665 . . . ?
C1 B1 B5 B4 1.7(11) . . . . ?
B4 B1 B5 B4 101.0(9) 2_665 . . . ?
B3 B1 B5 B4 64.7(11) 2_665 . . . ?
B2 B1 B5 B4 -35.2(8) . . . . ?
C1 B2 B5 B1 -36.9(8) . . . . ?
B3 B2 B5 B1 -100.8(10) . . . . ?
B4 B2 B5 B1 -138.9(9) . . . . ?
C1 B2 B5 B5 65.6(12) . . . 2_665 ?
B3 B2 B5 B5 1.7(13) . . . 2_665 ?
B4 B2 B5 B5 -36.4(9) . . . 2_665 ?
B1 B2 B5 B5 102.5(9) . . . 2_665 ?
C1 B2 B5 B4 1.8(12) . . . 2_665 ?
B3 B2 B5 B4 -62.1(12) . . . 2_665 ?
B4 B2 B5 B4 -100.2(9) . . . 2_665 ?
B1 B2 B5 B4 38.7(8) . . . 2_665 ?
C1 B2 B5 B4 102.0(9) . . . . ?
B3 B2 B5 B4 38.2(8) . . . . ?
B1 B2 B5 B4 138.9(9) . . . . ?
B2 B4 B5 B1 37.1(8) . . . . ?
B3 B4 B5 B1 0.3(11) . . . . ?
B1 B4 B5 B1 -64.5(12) 2_665 . . . ?
B5 B4 B5 B1 -101.5(9) 2_665 . . . ?
B2 B4 B5 B5 138.5(7) . . . 2_665 ?
B3 B4 B5 B5 101.8(8) . . . 2_665 ?
B1 B4 B5 B5 37.0(6) 2_665 . . 2_665 ?
B2 B4 B5 B4 99.7(8) . . . 2_665 ?
B3 B4 B5 B4 63.0(9) . . . 2_665 ?
B1 B4 B5 B4 -1.8(12) 2_665 . . 2_665 ?
B5 B4 B5 B4 -38.8(10) 2_665 . . 2_665 ?
B3 B4 B5 B2 -36.7(7) . . . . ?
B1 B4 B5 B2 -101.5(9) 2_665 . . . ?
B5 B4 B5 B2 -138.5(7) 2_665 . . . ?
C3 C2 C3 C3 0.000(3) 2_675 . . 6_556 ?
C1B C1B B1B B3B -38(2) 2_665 . . 2_665 ?
B2B C1B B1B B3B -142.4(18) . . . 2_665 ?
B3B C1B B1B B3B -107(2) . . . 2_665 ?
Sb1B C1B B1B B3B 113.3(18) . . . 2_665 ?
C1B C1B B1B B4B 6(3) 2_665 . . 2_665 ?
B2B C1B B1B B4B -98(2) . . . 2_665 ?
B3B C1B B1B B4B 44.5(18) 2_665 . . 2_665 ?
B3B C1B B1B B4B -63(3) . . . 2_665 ?
Sb1B C1B B1B B4B 158(2) . . . 2_665 ?
C1B C1B B1B B5B 67(3) 2_665 . . . ?
B2B C1B B1B B5B -37.3(19) . . . . ?
B3B C1B B1B B5B 105(3) 2_665 . . . ?
B3B C1B B1B B5B -2(3) . . . . ?
Sb1B C1B B1B B5B -142(2) . . . . ?
C1B C1B B1B B2B 104(2) 2_665 . . . ?
B3B C1B B1B B2B 142.4(18) 2_665 . . . ?
B3B C1B B1B B2B 35.4(18) . . . . ?
Sb1B C1B B1B B2B -104.3(18) . . . . ?
C1B C1B B2B B4B 0(3) 2_665 . . . ?
B1B C1B B2B B4B 100.9(17) . . . . ?
B3B C1B B2B B4B 69(2) 2_665 . . . ?
B3B C1B B2B B4B -40.3(16) . . . . ?
Sb1B C1B B2B B4B -152.7(16) . . . . ?
C1B C1B B2B B3B 40(2) 2_665 . . . ?
B1B C1B B2B B3B 141.2(19) . . . . ?
B3B C1B B2B B3B 109(2) 2_665 . . . ?
Sb1B C1B B2B B3B -112.4(17) . . . . ?
C1B C1B B2B B5B -65(3) 2_665 . . . ?
B1B C1B B2B B5B 35.9(16) . . . . ?
B3B C1B B2B B5B 4(2) 2_665 . . . ?
B3B C1B B2B B5B -105.4(17) . . . . ?
Sb1B C1B B2B B5B 142.3(16) . . . . ?
C1B C1B B2B B1B -101(3) 2_665 . . . ?
B3B C1B B2B B1B -32.1(18) 2_665 . . . ?
B3B C1B B2B B1B -141.2(19) . . . . ?
Sb1B C1B B2B B1B 106.4(17) . . . . ?
B3B B1B B2B B4B -64(2) 2_665 . . . ?
C1B B1B B2B B4B -100.6(17) . . . . ?
B4B B1B B2B B4B 4(2) 2_665 . . . ?
B5B B1B B2B B4B 37.5(18) . . . . ?
B3B B1B B2B B3B 1(2) 2_665 . . . ?
C1B B1B B2B B3B -35.4(15) . . . . ?
B4B B1B B2B B3B 69(2) 2_665 . . . ?
B5B B1B B2B B3B 102.7(19) . . . . ?
B3B B1B B2B C1B 36.2(17) 2_665 . . . ?
B4B B1B B2B C1B 104(2) 2_665 . . . ?
B5B B1B B2B C1B 138(2) . . . . ?
B3B B1B B2B B5B -102(2) 2_665 . . . ?
C1B B1B B2B B5B -138(2) . . . . ?
B4B B1B B2B B5B -33.9(19) 2_665 . . . ?
B4B B2B B3B B1B 40.4(19) . . . 2_665 ?
C1B B2B B3B B1B -95(2) . . . 2_665 ?
B5B B2B B3B B1B 1(2) . . . 2_665 ?
B1B B2B B3B B1B -61.4(19) . . . 2_665 ?
C1B B2B B3B B4B -135.7(19) . . . . ?
B5B B2B B3B B4B -39.9(17) . . . . ?
B1B B2B B3B B4B -101.9(16) . . . . ?
B4B B2B B3B C1B 103(2) . . . 2_665 ?
C1B B2B B3B C1B -32.6(15) . . . 2_665 ?
B5B B2B B3B C1B 63(2) . . . 2_665 ?
B1B B2B B3B C1B 1(2) . . . 2_665 ?
B4B B2B B3B C1B 135.7(19) . . . . ?
B5B B2B B3B C1B 95.8(17) . . . . ?
B1B B2B B3B C1B 33.8(15) . . . . ?
C1B C1B B3B B1B -35.9(16) 2_665 . . 2_665 ?
B1B C1B B3B B1B 64(3) . . . 2_665 ?
B2B C1B B3B B1B 101.6(19) . . . 2_665 ?
B3B C1B B3B B1B 3(3) 2_665 . . 2_665 ?
Sb1B C1B B3B B1B -158.8(17) . . . 2_665 ?
C1B C1B B3B B2B -137.6(16) 2_665 . . . ?
B1B C1B B3B B2B -37.4(18) . . . . ?
B3B C1B B3B B2B -98.3(18) 2_665 . . . ?
Sb1B C1B B3B B2B 99.5(18) . . . . ?
C1B C1B B3B B4B -99(2) 2_665 . . . ?
B1B C1B B3B B4B 1(3) . . . . ?
B2B C1B B3B B4B 38.6(17) . . . . ?
B3B C1B B3B B4B -60(2) 2_665 . . . ?
Sb1B C1B B3B B4B 138.1(19) . . . . ?
B1B C1B B3B C1B 100(2) . . . 2_665 ?
B2B C1B B3B C1B 137.6(16) . . . 2_665 ?
B3B C1B B3B C1B 39(2) 2_665 . . 2_665 ?
Sb1B C1B B3B C1B -122.9(13) . . . 2_665 ?
B3B B2B B4B B5B -102(2) . . . 2_665 ?
C1B B2B B4B B5B -61(2) . . . 2_665 ?
B5B B2B B4B B5B 35(2) . . . 2_665 ?
B1B B2B B4B B5B 0(2) . . . 2_665 ?
B3B B2B B4B B1B -36.7(19) . . . 2_665 ?
C1B B2B B4B B1B 4(2) . . . 2_665 ?
B5B B2B B4B B1B 100(2) . . . 2_665 ?
B1B B2B B4B B1B 64.6(19) . . . 2_665 ?
C1B B2B B4B B3B 40.3(16) . . . . ?
B5B B2B B4B B3B 137(2) . . . . ?
B1B B2B B4B B3B 101.3(15) . . . . ?
B3B B2B B4B B5B -137(2) . . . . ?
C1B B2B B4B B5B -96.8(18) . . . . ?
B1B B2B B4B B5B -35.8(18) . . . . ?
B1B B3B B4B B5B -35(2) 2_665 . . 2_665 ?
B2B B3B B4B B5B 99(3) . . . 2_665 ?
C1B B3B B4B B5B 6(3) 2_665 . . 2_665 ?
C1B B3B B4B B5B 60(3) . . . 2_665 ?
B2B B3B B4B B1B 135(2) . . . 2_665 ?
C1B B3B B4B B1B 41.8(17) 2_665 . . 2_665 ?
C1B B3B B4B B1B 96(3) . . . 2_665 ?
B1B B3B B4B B2B -135(2) 2_665 . . . ?
C1B B3B B4B B2B -93(2) 2_665 . . . ?
C1B B3B B4B B2B -38.8(17) . . . . ?
B1B B3B B4B B5B -96(3) 2_665 . . . ?
B2B B3B B4B B5B 39(2) . . . . ?
C1B B3B B4B B5B -54(3) 2_665 . . . ?
C1B B3B B4B B5B 0(3) . . . . ?
B3B B1B B5B B4B -36(2) 2_665 . . 2_665 ?
C1B B1B B5B B4B -104(2) . . . 2_665 ?
B2B B1B B5B B4B -141(2) . . . 2_665 ?
B3B B1B B5B B5B 9(3) 2_665 . . 2_665 ?
C1B B1B B5B B5B -58(3) . . . 2_665 ?
B4B B1B B5B B5B 46(3) 2_665 . . 2_665 ?
B2B B1B B5B B5B -95(2) . . . 2_665 ?
B3B B1B B5B B2B 104(2) 2_665 . . . ?
C1B B1B B5B B2B 36.6(18) . . . . ?
B4B B1B B5B B2B 141(2) 2_665 . . . ?
B3B B1B B5B B4B 70(3) 2_665 . . . ?
C1B B1B B5B B4B 2(3) . . . . ?
B4B B1B B5B B4B 106(3) 2_665 . . . ?
B2B B1B B5B B4B -34.8(19) . . . . ?
B4B B2B B5B B4B -104(3) . . . 2_665 ?
B3B B2B B5B B4B -64(3) . . . 2_665 ?
C1B B2B B5B B4B 0(3) . . . 2_665 ?
B1B B2B B5B B4B 36(2) . . . 2_665 ?
B4B B2B B5B B5B -35(2) . . . 2_665 ?
B3B B2B B5B B5B 5(3) . . . 2_665 ?
C1B B2B B5B B5B 69(2) . . . 2_665 ?
B1B B2B B5B B5B 105(3) . . . 2_665 ?
B4B B2B B5B B1B -139(2) . . . . ?
B3B B2B B5B B1B -99.8(17) . . . . ?
C1B B2B B5B B1B -35.5(16) . . . . ?
B3B B2B B5B B4B 39.5(18) . . . . ?
C1B B2B B5B B4B 103.8(17) . . . . ?
B1B B2B B5B B4B 139(2) . . . . ?
B5B B4B B5B B4B -38(2) 2_665 . . 2_665 ?
B1B B4B B5B B4B 5(3) 2_665 . . 2_665 ?
B2B B4B B5B B4B 100.8(18) . . . 2_665 ?
B3B B4B B5B B4B 63(3) . . . 2_665 ?
B1B B4B B5B B5B 43.0(17) 2_665 . . 2_665 ?
B2B B4B B5B B5B 138.8(17) . . . 2_665 ?
B3B B4B B5B B5B 101(2) . . . 2_665 ?
B5B B4B B5B B1B -102(3) 2_665 . . . ?
B1B B4B B5B B1B -59(3) 2_665 . . . ?
B2B B4B B5B B1B 37(2) . . . . ?
B3B B4B B5B B1B -1(3) . . . . ?
B5B B4B B5B B2B -138.8(17) 2_665 . . . ?
B1B B4B B5B B2B -96(2) 2_665 . . . ?
B3B B4B B5B B2B -38.0(19) . . . . ?
C2B C2B C3B C2B -7(12) 2_675 . . 6_556 ?
