#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:04:20 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/21/7702123.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_7702123
loop_
_publ_author_name
'Thiripuranathar, Gobika'
'Chan, Antony P. Y.'
'Mandal, Dipendu'
'Man, Wing Y.'
'Argentari, Mario'
'Rosair, Georgina M.'
'Welch, Alan J.'
_publ_section_title
;
 Double deboronation and homometalation of 1,1'-bis(ortho-carborane).
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1811
_journal_page_last               1821
_journal_paper_doi               10.1039/c6dt04457c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C4 H20.52 B18, 2(C10 H16 N)'
_chemical_formula_sum            'C24 H54 B18 N2'
_chemical_formula_weight         565.27
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-12-15 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                116.225(6)
_cell_angle_beta                 101.483(7)
_cell_angle_gamma                104.113(5)
_cell_formula_units_Z            1
_cell_length_a                   8.8436(12)
_cell_length_b                   10.5897(11)
_cell_length_c                   11.103(2)
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.54
_cell_volume                     846.5(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11069
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.9772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0495
_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)+(0.0592P)²+0.2382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2951
_reflns_number_total             4082
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04457c2.cif
_cod_data_source_block           229a
_cod_database_code               7702123
_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   0.998
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C8, B8}
{C11, B11}
{B12, C12}
3. Uiso/Uaniso restraints and constraints
Uanis(B12) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C8) = Uanis(B8)
Uanis(C11) = Uanis(B11)
Uanis(B12) = Uanis(C12)
4. Others
 Fixed Sof: H6(0.66) B8(0.15) C8(0.51) H8(0.66) H10A(0.6) B11(0.65) C11(0.29)
 H11(0.94) B12(0.2) H12(0.4) C12(0.2)
5.a Secondary CH2 refined with riding coordinates:
 C103(H10K,H10L)
5.b Aromatic/amide H refined with riding coordinates:
 C105(H105), C106(H106), C107(H107), C108(H108), C109(H109)
5.c Idealised Me refined as rotating group:
 C100(H10B,H10C,H10D), C101(H10E,H10F,H10G), C102(H10H,H10I,H10J)
;
_shelx_shelxl_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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
B1 B 0.3425(2) 0.12998(18) 0.41311(17) 0.0205(4) Uani 1 1 d . . . . .
H1 H 0.255(2) 0.0478(18) 0.4271(17) 0.025 Uiso 1 1 d R . . . .
B2 B 0.2936(2) 0.27282(18) 0.39202(17) 0.0190(3) Uani 1 1 d . . . . .
H2 H 0.178(2) 0.2970(17) 0.3984(16) 0.023 Uiso 1 1 d R . . . .
B3 B 0.4506(2) 0.32296(18) 0.55109(17) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.4364(19) 0.3775(18) 0.6537(17) 0.024 Uiso 1 1 d R . . . .
B4 B 0.5590(2) 0.19620(19) 0.50418(19) 0.0236(4) Uani 1 1 d . . . . .
H4 H 0.613(2) 0.1655(18) 0.5780(17) 0.028 Uiso 1 1 d R . . . .
B5 B 0.4788(2) 0.07855(19) 0.31544(18) 0.0210(3) Uani 1 1 d . . . . .
H5 H 0.474(2) -0.0380(18) 0.2634(17) 0.025 Uiso 1 1 d R . . . .
B6 B 0.3103(2) 0.12346(18) 0.24601(17) 0.0181(3) Uani 1 1 d . . . . .
H6 H 0.201(3) 0.033(3) 0.147(2) 0.022 Uiso 0.66 1 d R . P . .
C7 C 0.48759(17) 0.41656(14) 0.46221(14) 0.0160(3) Uani 1 1 d . . . . .
B8 B 0.6275(3) 0.3724(3) 0.5200(3) 0.0221(5) Uani 0.15 1 d . . P A 2
C8 C 0.6275(3) 0.3724(3) 0.5200(3) 0.0221(5) Uani 0.51 1 d . . P A 1
H8 H 0.710(3) 0.453(3) 0.609(3) 0.026 Uiso 0.66 1 d R . P B 1
H10A H 0.608(4) 0.307(3) 0.318(3) 0.026 Uiso 0.6 1 d R . P C 3
B10 B 0.5065(2) 0.18280(18) 0.22845(18) 0.0208(3) Uani 1 1 d . . . . .
H10 H 0.5209(19) 0.1373(18) 0.1220(17) 0.025 Uiso 1 1 d R . . . .
B9 B 0.6636(2) 0.24033(19) 0.39506(18) 0.0219(4) Uani 1 1 d . . . . .
H9 H 0.790(2) 0.2341(17) 0.3979(17) 0.026 Uiso 1 1 d R . . . .
B11 B 0.3996(2) 0.31126(18) 0.28481(17) 0.0169(3) Uani 0.65 1 d . . P A 1
C11 C 0.3996(2) 0.31126(18) 0.28481(17) 0.0169(3) Uani 0.29 1 d . . P A 2
H11 H 0.349(2) 0.3612(18) 0.2209(17) 0.020 Uiso 0.94 1 d R . P . .
B12 B 0.6067(5) 0.3670(4) 0.3834(4) 0.0145(7) Uani 0.2 1 d . U P A 1
H12 H 0.670(5) 0.439(5) 0.373(4) 0.017 Uiso 0.4 1 d R . P . .
C12 C 0.6067(5) 0.3670(4) 0.3834(4) 0.0145(7) Uani 0.2 1 d . U P A 2
N1 N 0.79419(14) 0.83181(13) 0.16724(12) 0.0180(3) Uani 1 1 d . . . . .
C100 C 0.81719(19) 0.95642(17) 0.13413(16) 0.0238(3) Uani 1 1 d . . . . .
H10B H 0.7402 1.0069 0.1620 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.7944 0.9133 0.0310 0.036 Uiso 1 1 calc GR . . . .
H10D H 0.9321 1.0306 0.1877 0.036 Uiso 1 1 calc GR . . . .
C101 C 0.61828(18) 0.72023(17) 0.08633(16) 0.0242(3) Uani 1 1 d . . . . .
H10E H 0.6011 0.6409 0.1109 0.036 Uiso 1 1 calc GR . . . .
H10F H 0.5961 0.6740 -0.0169 0.036 Uiso 1 1 calc GR . . . .
H10G H 0.5422 0.7727 0.1120 0.036 Uiso 1 1 calc GR . . . .
C102 C 0.8266(2) 0.89932(17) 0.32414(15) 0.0242(3) Uani 1 1 d . . . . .
H10H H 0.7500 0.9509 0.3503 0.036 Uiso 1 1 calc GR . . . .
H10I H 0.9418 0.9728 0.3783 0.036 Uiso 1 1 calc GR . . . .
H10J H 0.8093 0.8186 0.3468 0.036 Uiso 1 1 calc GR . . . .
C103 C 0.91613(18) 0.75631(17) 0.12335(16) 0.0211(3) Uani 1 1 d . . . . .
H10K H 0.9017 0.7269 0.0226 0.025 Uiso 1 1 calc R . . . .
H10L H 1.0310 0.8320 0.1837 0.025 Uiso 1 1 calc R . . . .
C104 C 0.89771(18) 0.61827(16) 0.13583(16) 0.0222(3) Uani 1 1 d . . . . .
C105 C 0.80957(19) 0.47372(18) 0.01565(18) 0.0289(4) Uani 1 1 d . . . . .
H105 H 0.7563 0.4621 -0.0739 0.035 Uiso 1 1 calc R . . . .
C106 C 0.7992(2) 0.34553(18) 0.0263(2) 0.0359(4) Uani 1 1 d . . . . .
H106 H 0.7400 0.2469 -0.0564 0.043 Uiso 1 1 calc R . . . .
C107 C 0.8740(2) 0.3614(2) 0.1552(2) 0.0410(5) Uani 1 1 d . . . . .
H107 H 0.8650 0.2738 0.1621 0.049 Uiso 1 1 calc R . . . .
C108 C 0.9616(3) 0.5030(2) 0.2742(2) 0.0444(5) Uani 1 1 d . . . . .
H108 H 1.0127 0.5135 0.3636 0.053 Uiso 1 1 calc R . . . .
C109 C 0.9760(2) 0.63138(19) 0.26466(18) 0.0326(4) Uani 1 1 d . . . . .
H109 H 1.0401 0.7293 0.3471 0.039 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'
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'
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
B2 B1 H1 122.4(8) .
B2 B1 B3 60.39(9) .
B2 B1 B4 109.88(11) .
B2 B1 B5 107.58(11) .
B2 B1 B6 59.32(9) .
B3 B1 H1 122.1(8) .
B3 B1 B5 106.54(12) .
B3 B1 B6 107.19(11) .
B4 B1 H1 119.3(8) .
B4 B1 B3 60.72(10) .
B4 B1 B5 59.26(10) .
B4 B1 B6 108.79(12) .
B5 B1 H1 122.0(8) .
B6 B1 H1 122.8(8) .
B6 B1 B5 60.35(9) .
B1 B2 H2 125.6(8) .
B1 B2 B3 59.91(9) .
B1 B2 B11 107.94(12) .
B1 B2 C11 107.94(12) .
B3 B2 H2 119.7(8) .
B6 B2 B1 60.93(9) .
B6 B2 H2 126.5(8) .
B6 B2 B3 108.08(12) .
B6 B2 B11 59.83(9) .
B6 B2 C11 59.83(9) .
C7 B2 B1 103.01(11) .
C7 B2 H2 122.2(8) .
C7 B2 B3 57.93(8) .
C7 B2 B6 102.20(11) .
C7 B2 B11 56.42(9) .
C7 B2 C11 56.42(9) .
B11 B2 H2 121.2(8) .
B11 B2 B3 106.24(12) .
C11 B2 H2 121.2(8) .
C11 B2 B3 106.24(12) .
B1 B3 B2 59.70(9) .
B1 B3 H3 126.6(8) .
B1 B3 B4 59.59(10) .
B2 B3 H3 120.7(8) .
B2 B3 B4 108.42(12) .
B4 B3 H3 124.4(8) .
C7 B3 B1 104.23(11) .
C7 B3 B2 59.77(9) .
C7 B3 H3 121.4(8) .
C7 B3 B4 104.51(12) .
B8 B3 B1 103.27(14) .
B8 B3 B2 103.14(13) .
B8 B3 H3 124.8(9) .
B8 B3 B4 59.80(11) .
B8 B3 C7 54.46(10) .
C8 B3 B1 103.27(14) .
C8 B3 B2 103.14(13) .
C8 B3 H3 124.8(9) .
C8 B3 B4 59.80(11) .
C8 B3 C7 54.46(10) .
B1 B4 B3 59.69(10) .
B1 B4 H4 124.1(9) .
B1 B4 B9 107.08(12) .
B3 B4 H4 121.4(9) .
B3 B4 B9 104.31(11) .
B5 B4 B1 61.30(10) .
B5 B4 B3 107.32(12) .
B5 B4 H4 125.2(9) .
B5 B4 B9 59.06(9) .
B8 B4 B1 101.20(13) .
B8 B4 B3 56.91(11) .
B8 B4 H4 126.5(9) .
B8 B4 B5 99.68(13) .
B8 B4 B9 54.82(11) .
C8 B4 B1 101.20(13) .
C8 B4 B3 56.91(11) .
C8 B4 H4 126.5(9) .
C8 B4 B5 99.68(13) .
C8 B4 B9 54.82(11) .
B9 B4 H4 123.0(9) .
B1 B5 H5 120.8(8) .
B1 B5 B6 59.44(9) .
B4 B5 B1 59.44(10) .
B4 B5 H5 121.0(8) .
B4 B5 B6 108.19(12) .
B6 B5 H5 120.5(8) .
B10 B5 B1 108.90(11) .
B10 B5 B4 112.58(12) .
B10 B5 H5 119.6(8) .
B10 B5 B6 59.67(9) .
B9 B5 B1 107.72(12) .
B9 B5 B4 61.75(10) .
B9 B5 H5 123.6(8) .
B9 B5 B6 107.54(11) .
B9 B5 B10 61.89(10) .
B1 B6 B5 60.21(9) .
B1 B6 H6 121.9(12) .
B2 B6 B1 59.75(9) .
B2 B6 B5 107.81(11) .
B2 B6 H6 123.4(12) .
B2 B6 B10 110.70(11) .
B2 B6 B11 60.52(9) .
B2 B6 C11 60.52(9) .
B5 B6 H6 120.4(12) .
B10 B6 B1 109.05(12) .
B10 B6 B5 59.08(9) .
B10 B6 H6 118.4(12) .
B11 B6 B1 107.55(11) .
B11 B6 B5 106.50(11) .
B11 B6 H6 123.4(12) .
B11 B6 B10 61.20(9) .
C11 B6 B1 107.55(11) .
C11 B6 B5 106.50(11) .
C11 B6 H6 123.4(12) .
C11 B6 B10 61.20(9) .
B3 C7 B2 62.30(9) .
C7 C7 B2 122.27(14) 2_666
C7 C7 B3 117.50(14) 2_666
C7 C7 B8 117.58(16) 2_666
C7 C7 C8 117.58(16) 2_666
C7 C7 B11 119.29(14) 2_666
C7 C7 C11 119.29(14) 2_666
C7 C7 B12 118.49(19) 2_666
C7 C7 C12 118.49(19) 2_666
B8 C7 B2 111.07(13) .
B8 C7 B3 61.96(12) .
B8 C7 C11 112.05(13) .
C8 C7 B2 111.07(13) .
C8 C7 B3 61.96(12) .
C8 C7 B11 112.05(13) .
B11 C7 B2 62.97(9) .
B11 C7 B3 115.43(11) .
C11 C7 B2 62.97(9) .
C11 C7 B3 115.43(11) .
B12 C7 B2 113.29(17) .
B12 C7 B3 109.85(17) .
B12 C7 C8 56.57(17) .
B12 C7 B11 65.41(16) .
C12 C7 B2 113.29(17) .
C12 C7 B3 109.85(17) .
C12 C7 B8 56.57(17) .
C12 C7 C11 65.41(16) .
B3 B8 B4 63.29(12) .
C7 B8 B3 63.58(12) .
C7 B8 B4 114.67(16) .
C7 B8 B9 114.03(17) .
B9 B8 B3 118.36(16) .
B9 B8 B4 65.08(12) .
C12 B8 B3 115.4(2) .
C12 B8 B4 114.5(2) .
C12 B8 C7 61.57(18) .
C12 B8 B9 61.48(18) .
B3 C8 B4 63.29(12) .
B3 C8 H8 107.3(15) .
B4 C8 H8 115.9(15) .
C7 C8 B3 63.58(12) .
C7 C8 B4 114.67(16) .
C7 C8 H8 114.0(15) .
C7 C8 B9 114.03(17) .
B9 C8 B3 118.36(16) .
B9 C8 B4 65.08(12) .
B9 C8 H8 124.2(15) .
B12 C8 B3 115.4(2) .
B12 C8 B4 114.5(2) .
B12 C8 C7 61.57(18) .
B12 C8 H8 124.3(15) .
B12 C8 B9 61.48(18) .
B5 B10 B6 61.25(9) .
B5 B10 H10A 106.1(13) .
B5 B10 H10 123.7(8) .
B5 B10 B9 58.99(9) .
B5 B10 B11 106.50(12) .
B5 B10 C11 106.50(12) .
B5 B10 B12 97.95(16) .
B5 B10 C12 97.95(16) .
B6 B10 H10A 118.5(14) .
B6 B10 H10 121.6(8) .
B6 B10 B9 106.53(11) .
B6 B10 B11 59.02(9) .
B6 B10 C11 59.02(9) .
H10A B10 H10 114.5(16) .
B9 B10 H10A 51.2(13) .
B9 B10 H10 125.4(8) .
B11 B10 H10 122.1(8) .
B11 B10 B9 103.33(11) .
C11 B10 H10 122.1(8) .
C11 B10 B9 103.33(11) .
B12 B10 B6 100.94(16) .
B12 B10 H10 130.2(8) .
B12 B10 B9 52.61(14) .
B12 B10 B11 58.05(14) .
C12 B10 B6 100.94(16) .
C12 B10 H10 130.2(8) .
C12 B10 B9 52.61(14) .
C12 B10 C11 58.05(14) .
B4 B9 H10A 122.9(12) .
B4 B9 B10 108.23(12) .
B4 B9 H9 121.7(8) .
B5 B9 B4 59.19(10) .
B5 B9 H10A 97.0(12) .
B5 B9 B10 59.11(9) .
B5 B9 H9 123.4(8) .
B8 B9 B4 60.10(12) .
B8 B9 B5 103.77(14) .
B8 B9 B10 104.97(13) .
B8 B9 H9 125.8(8) .
C8 B9 B4 60.10(12) .
C8 B9 B5 103.77(14) .
C8 B9 B10 104.97(13) .
C8 B9 H9 125.8(8) .
H10A B9 H9 114.7(14) .
B10 B9 H10A 41.3(12) .
B10 B9 H9 120.9(8) .
B12 B9 B4 104.46(18) .
B12 B9 B5 105.32(17) .
B12 B9 C8 54.05(16) .
B12 B9 B10 62.27(16) .
B12 B9 H9 124.6(8) .
C12 B9 B4 104.46(18) .
C12 B9 B5 105.32(17) .
C12 B9 B8 54.05(16) .
C12 B9 B10 62.27(16) .
C12 B9 H9 124.6(8) .
B2 B11 B10 108.83(11) .
B2 B11 H11 119.6(8) .
B6 B11 B2 59.65(9) .
B6 B11 B10 59.78(9) .
B6 B11 H11 126.0(8) .
C7 B11 B2 60.62(9) .
C7 B11 B6 105.24(11) .
C7 B11 B10 105.41(11) .
C7 B11 H11 120.5(8) .
C7 B11 B12 54.05(14) .
B10 B11 H11 124.6(8) .
B12 B11 B2 102.76(16) .
B12 B11 B6 102.99(16) .
B12 B11 B10 60.08(14) .
B12 B11 H11 126.2(8) .
B2 C11 B10 108.83(11) .
B2 C11 H11 119.6(8) .
B6 C11 B2 59.65(9) .
B6 C11 B10 59.78(9) .
B6 C11 H11 126.0(8) .
C7 C11 B2 60.62(9) .
C7 C11 B6 105.24(11) .
C7 C11 B10 105.41(11) .
C7 C11 H11 120.5(8) .
C7 C11 C12 54.05(14) .
B10 C11 H11 124.6(8) .
C12 C11 B2 102.76(16) .
C12 C11 B6 102.99(16) .
C12 C11 B10 60.08(14) .
C12 C11 H11 126.2(8) .
C7 B12 B10 112.3(2) .
C7 B12 B9 116.7(2) .
C7 B12 B11 60.54(15) .
C7 B12 H12 113(2) .
C8 B12 C7 61.86(18) .
C8 B12 B10 115.2(2) .
C8 B12 B9 64.46(19) .
C8 B12 B11 112.3(2) .
C8 B12 H12 124(2) .
B10 B12 H12 117(2) .
B9 B12 B10 65.12(16) .
B9 B12 B11 117.2(2) .
B9 B12 H12 123(2) .
B11 B12 B10 61.87(15) .
B11 B12 H12 109(2) .
C7 C12 B10 112.3(2) .
C7 C12 B9 116.7(2) .
C7 C12 C11 60.54(15) .
C7 C12 H12 113(2) .
B8 C12 C7 61.86(18) .
B8 C12 B10 115.2(2) .
B8 C12 B9 64.46(19) .
B8 C12 C11 112.3(2) .
B8 C12 H12 124(2) .
B10 C12 H12 117(2) .
B9 C12 B10 65.12(16) .
B9 C12 C11 117.2(2) .
B9 C12 H12 123(2) .
C11 C12 B10 61.87(15) .
C11 C12 H12 109(2) .
C100 N1 C103 108.13(11) .
C101 N1 C100 109.08(11) .
C101 N1 C103 111.03(11) .
C102 N1 C100 108.66(11) .
C102 N1 C101 108.77(11) .
C102 N1 C103 111.12(11) .
N1 C100 H10B 109.5 .
N1 C100 H10C 109.5 .
N1 C100 H10D 109.5 .
H10B C100 H10C 109.5 .
H10B C100 H10D 109.5 .
H10C C100 H10D 109.5 .
N1 C101 H10E 109.5 .
N1 C101 H10F 109.5 .
N1 C101 H10G 109.5 .
H10E C101 H10F 109.5 .
H10E C101 H10G 109.5 .
H10F C101 H10G 109.5 .
N1 C102 H10H 109.5 .
N1 C102 H10I 109.5 .
N1 C102 H10J 109.5 .
H10H C102 H10I 109.5 .
H10H C102 H10J 109.5 .
H10I C102 H10J 109.5 .
N1 C103 H10K 108.5 .
N1 C103 H10L 108.5 .
H10K C103 H10L 107.5 .
C104 C103 N1 114.98(12) .
C104 C103 H10K 108.5 .
C104 C103 H10L 108.5 .
C105 C104 C103 120.25(14) .
C109 C104 C103 121.12(14) .
C109 C104 C105 118.51(14) .
C104 C105 H105 120.0 .
C104 C105 C106 120.10(16) .
C106 C105 H105 120.0 .
C105 C106 H106 119.9 .
C107 C106 C105 120.28(16) .
C107 C106 H106 119.9 .
C106 C107 H107 119.9 .
C108 C107 C106 120.18(16) .
C108 C107 H107 119.9 .
C107 C108 H108 119.9 .
C107 C108 C109 120.21(18) .
C109 C108 H108 119.9 .
C104 C109 H109 119.7 .
C108 C109 C104 120.68(16) .
C108 C109 H109 119.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 H1 1.102(16) .
B1 B2 1.767(2) .
B1 B3 1.771(2) .
B1 B4 1.769(3) .
B1 B5 1.802(2) .
B1 B6 1.788(2) .
B2 H2 1.118(16) .
B2 B3 1.779(2) .
B2 B6 1.759(2) .
B2 C7 1.736(2) .
B2 B11 1.774(2) .
B2 C11 1.774(2) .
B3 H3 1.076(16) .
B3 B4 1.789(2) .
B3 C7 1.702(2) .
B3 B8 1.678(3) .
B3 C8 1.678(3) .
B4 H4 1.077(16) .
B4 B5 1.765(2) .
B4 B8 1.731(3) .
B4 C8 1.731(3) .
B4 B9 1.811(3) .
B5 H5 1.093(16) .
B5 B6 1.804(2) .
B5 B10 1.765(2) .
B5 B9 1.763(2) .
B6 H6 1.12(2) .
B6 B10 1.776(2) .
B6 B11 1.762(2) .
B6 C11 1.762(2) .
C7 C7 1.517(3) 2_666
C7 B8 1.547(3) .
C7 C8 1.547(3) .
C7 B11 1.660(2) .
C7 C11 1.660(2) .
C7 B12 1.543(4) .
C7 C12 1.543(4) .
B8 B9 1.632(3) .
B8 C12 1.464(4) .
C8 H8 0.95(3) .
C8 B9 1.632(3) .
C8 B12 1.464(4) .
B10 H10A 1.20(3) .
B10 H10 1.110(16) .
B10 B9 1.814(2) .
B10 B11 1.801(2) .
B10 C11 1.801(2) .
B10 B12 1.770(4) .
B10 C12 1.770(4) .
B9 H10A 1.42(3) .
B9 H9 1.133(16) .
B9 B12 1.589(4) .
B9 C12 1.589(4) .
B11 H11 1.140(16) .
B11 B12 1.733(4) .
C11 H11 1.140(16) .
C11 C12 1.733(4) .
B12 H12 0.90(4) .
C12 H12 0.90(4) .
N1 C100 1.4985(18) .
N1 C101 1.4941(18) .
N1 C102 1.4928(18) .
N1 C103 1.5248(19) .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C100 H10D 0.9800 .
C101 H10E 0.9800 .
C101 H10F 0.9800 .
C101 H10G 0.9800 .
C102 H10H 0.9800 .
C102 H10I 0.9800 .
C102 H10J 0.9800 .
C103 H10K 0.9900 .
C103 H10L 0.9900 .
C103 C104 1.502(2) .
C104 C105 1.389(2) .
C104 C109 1.388(2) .
C105 H105 0.9500 .
C105 C106 1.397(2) .
C106 H106 0.9500 .
C106 C107 1.368(3) .
C107 H107 0.9500 .
C107 C108 1.367(3) .
C108 H108 0.9500 .
C108 C109 1.386(2) .
C109 H109 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_4
B1 B2 B3 B4 35.66(11) . .
B1 B2 B3 C7 132.07(12) . .
B1 B2 B3 B8 97.85(14) . .
B1 B2 B3 C8 97.85(14) . .
B1 B2 B6 B5 -37.68(11) . .
B1 B2 B6 B10 -100.58(12) . .
B1 B2 B6 B11 -136.95(12) . .
B1 B2 B6 C11 -136.95(12) . .
B1 B2 C7 B3 -41.24(11) . .
B1 B2 C7 C7 -147.83(15) . 2_666
B1 B2 C7 B8 -1.71(16) . .
B1 B2 C7 C8 -1.71(16) . .
B1 B2 C7 B11 103.07(12) . .
B1 B2 C7 C11 103.07(12) . .
B1 B2 C7 B12 59.81(19) . .
B1 B2 C7 C12 59.81(19) . .
B1 B2 B11 B6 38.84(11) . .
B1 B2 B11 C7 -93.96(12) . .
B1 B2 B11 B10 3.53(15) . .
B1 B2 B11 B12 -58.88(18) . .
B1 B2 C11 B6 38.84(11) . .
B1 B2 C11 C7 -93.96(12) . .
B1 B2 C11 B10 3.53(15) . .
B1 B2 C11 C12 -58.88(18) . .
B1 B3 B4 B5 40.09(11) . .
B1 B3 B4 B8 130.50(14) . .
B1 B3 B4 C8 130.50(14) . .
B1 B3 B4 B9 101.65(12) . .
B1 B3 C7 B2 41.39(11) . .
B1 B3 C7 C7 155.38(15) . 2_666
B1 B3 C7 B8 -96.31(15) . .
B1 B3 C7 C8 -96.31(15) . .
B1 B3 C7 B11 6.27(16) . .
B1 B3 C7 C11 6.27(16) . .
B1 B3 C7 B12 -65.17(19) . .
B1 B3 C7 C12 -65.17(19) . .
B1 B3 B8 B4 -42.36(11) . .
B1 B3 B8 C7 98.16(12) . .
B1 B3 B8 B9 -6.2(2) . .
B1 B3 B8 C12 63.6(2) . .
B1 B3 C8 B4 -42.36(11) . .
B1 B3 C8 C7 98.16(12) . .
B1 B3 C8 B9 -6.2(2) . .
B1 B3 C8 B12 63.6(2) . .
B1 B4 B5 B6 35.35(11) . .
B1 B4 B5 B10 99.32(13) . .
B1 B4 B5 B9 135.93(12) . .
B1 B4 B8 B3 42.01(12) . .
B1 B4 B8 C7 3.2(2) . .
B1 B4 B8 B9 -103.10(13) . .
B1 B4 B8 C12 -65.3(2) . .
B1 B4 C8 B3 42.01(12) . .
B1 B4 C8 C7 3.2(2) . .
B1 B4 C8 B9 -103.10(13) . .
B1 B4 C8 B12 -65.3(2) . .
B1 B4 B9 B5 -39.66(11) . .
B1 B4 B9 B8 91.83(14) . .
B1 B4 B9 C8 91.83(14) . .
B1 B4 B9 B10 -5.31(15) . .
B1 B4 B9 B12 59.78(19) . .
B1 B4 B9 C12 59.78(19) . .
B1 B5 B6 B2 37.47(11) . .
B1 B5 B6 B10 141.38(12) . .
B1 B5 B6 B11 101.12(12) . .
B1 B5 B6 C11 101.12(12) . .
B1 B5 B10 B6 -34.62(11) . .
B1 B5 B10 B9 100.48(13) . .
B1 B5 B10 B11 4.60(15) . .
B1 B5 B10 C11 4.60(15) . .
B1 B5 B10 B12 63.54(17) . .
B1 B5 B10 C12 63.54(17) . .
B1 B5 B9 B4 38.96(11) . .
B1 B5 B9 B8 -3.00(16) . .
B1 B5 B9 C8 -3.00(16) . .
B1 B5 B9 B10 -102.41(12) . .
B1 B5 B9 B12 -58.97(19) . .
B1 B5 B9 C12 -58.97(19) . .
B1 B6 B10 B5 34.97(11) . .
B1 B6 B10 B9 -4.17(15) . .
B1 B6 B10 B11 -100.03(12) . .
B1 B6 B10 C11 -100.03(12) . .
B1 B6 B10 B12 -58.17(17) . .
B1 B6 B10 C12 -58.17(17) . .
B1 B6 B11 B2 -38.20(11) . .
B1 B6 B11 C7 3.31(15) . .
B1 B6 B11 B10 102.52(12) . .
B1 B6 B11 B12 59.14(18) . .
B1 B6 C11 B2 -38.20(11) . .
B1 B6 C11 C7 3.31(15) . .
B1 B6 C11 B10 102.52(12) . .
B1 B6 C11 C12 59.14(18) . .
B2 B1 B3 B4 -140.10(12) . .
B2 B1 B3 C7 -41.43(11) . .
B2 B1 B3 B8 -97.63(13) . .
B2 B1 B3 C8 -97.63(13) . .
B2 B1 B4 B3 36.37(11) . .
B2 B1 B4 B5 -99.13(12) . .
B2 B1 B4 B8 -4.13(16) . .
B2 B1 B4 C8 -4.13(16) . .
B2 B1 B4 B9 -60.52(15) . .
B2 B1 B5 B4 103.10(12) . .
B2 B1 B5 B6 -37.23(11) . .
B2 B1 B5 B10 -2.52(15) . .
B2 B1 B5 B9 63.07(14) . .
B2 B1 B6 B5 137.89(12) . .
B2 B1 B6 B10 103.38(12) . .
B2 B1 B6 B11 38.55(11) . .
B2 B1 B6 C11 38.55(11) . .
B2 B3 B4 B1 -35.71(11) . .
B2 B3 B4 B5 4.38(15) . .
B2 B3 B4 B8 94.79(14) . .
B2 B3 B4 C8 94.79(14) . .
B2 B3 B4 B9 65.94(14) . .
B2 B3 C7 C7 113.99(17) . 2_666
B2 B3 C7 B8 -137.70(14) . .
B2 B3 C7 C8 -137.70(14) . .
B2 B3 C7 B11 -35.12(12) . .
B2 B3 C7 C11 -35.12(12) . .
B2 B3 C7 B12 -106.57(18) . .
B2 B3 C7 C12 -106.57(18) . .
B2 B3 B8 B4 -103.86(12) . .
B2 B3 B8 C7 36.66(12) . .
B2 B3 B8 B9 -67.73(18) . .
B2 B3 B8 C12 2.1(3) . .
B2 B3 C8 B4 -103.86(12) . .
B2 B3 C8 C7 36.66(12) . .
B2 B3 C8 B9 -67.73(18) . .
B2 B3 C8 B12 2.1(3) . .
B2 B6 B10 B5 98.91(12) . .
B2 B6 B10 B9 59.77(14) . .
B2 B6 B10 B11 -36.10(11) . .
B2 B6 B10 C11 -36.10(11) . .
B2 B6 B10 B12 5.77(18) . .
B2 B6 B10 C12 5.77(18) . .
B2 B6 B11 C7 41.51(11) . .
B2 B6 B11 B10 140.72(12) . .
B2 B6 B11 B12 97.34(16) . .
B2 B6 C11 C7 41.51(11) . .
B2 B6 C11 B10 140.72(12) . .
B2 B6 C11 C12 97.34(16) . .
B2 C7 B8 B3 -39.69(13) . .
B2 C7 B8 B4 -1.0(2) . .
B2 C7 B8 B9 71.37(19) . .
B2 C7 B8 C12 104.7(2) . .
B2 C7 C8 B3 -39.69(13) . .
B2 C7 C8 B4 -1.0(2) . .
B2 C7 C8 B9 71.37(19) . .
B2 C7 C8 B12 104.7(2) . .
B2 C7 B11 B6 -41.02(11) . .
B2 C7 B11 B10 -103.24(12) . .
B2 C7 B11 B12 -136.19(18) . .
B2 C7 C11 B6 -41.02(11) . .
B2 C7 C11 B10 -103.24(12) . .
B2 C7 C11 C12 -136.19(18) . .
B2 C7 B12 C8 -100.66(17) . .
B2 C7 B12 B10 7.0(3) . .
B2 C7 B12 B9 -65.4(3) . .
B2 C7 B12 B11 42.17(15) . .
B2 C7 C12 B8 -100.66(17) . .
B2 C7 C12 B10 7.0(3) . .
B2 C7 C12 B9 -65.4(3) . .
B2 C7 C12 C11 42.17(15) . .
B2 B11 B12 C7 -38.21(14) . .
B2 B11 B12 C8 -3.0(3) . .
B2 B11 B12 B10 104.57(13) . .
B2 B11 B12 B9 68.7(3) . .
B2 C11 C12 C7 -38.21(14) . .
B2 C11 C12 B8 -3.0(3) . .
B2 C11 C12 B10 104.57(13) . .
B2 C11 C12 B9 68.7(3) . .
B3 B1 B2 B6 137.09(12) . .
B3 B1 B2 C7 40.21(10) . .
B3 B1 B2 B11 98.75(12) . .
B3 B1 B2 C11 98.75(12) . .
B3 B1 B4 B5 -135.50(12) . .
B3 B1 B4 B8 -40.50(12) . .
B3 B1 B4 C8 -40.50(12) . .
B3 B1 B4 B9 -96.89(12) . .
B3 B1 B5 B4 39.62(11) . .
B3 B1 B5 B6 -100.70(12) . .
B3 B1 B5 B10 -65.99(14) . .
B3 B1 B5 B9 -0.40(14) . .
B3 B1 B6 B2 -38.28(11) . .
B3 B1 B6 B5 99.60(13) . .
B3 B1 B6 B10 65.10(15) . .
B3 B1 B6 B11 0.27(15) . .
B3 B1 B6 C11 0.27(15) . .
B3 B2 B6 B1 38.29(11) . .
B3 B2 B6 B5 0.61(15) . .
B3 B2 B6 B10 -62.28(14) . .
B3 B2 B6 B11 -98.66(12) . .
B3 B2 B6 C11 -98.66(12) . .
B3 B2 C7 C7 -106.58(18) . 2_666
B3 B2 C7 B8 39.54(14) . .
B3 B2 C7 C8 39.54(14) . .
B3 B2 C7 B11 144.31(12) . .
B3 B2 C7 C11 144.31(12) . .
B3 B2 C7 B12 101.05(18) . .
B3 B2 C7 C12 101.05(18) . .
B3 B2 B11 B6 101.80(12) . .
B3 B2 B11 C7 -30.99(10) . .
B3 B2 B11 B10 66.49(14) . .
B3 B2 B11 B12 4.08(18) . .
B3 B2 C11 B6 101.80(12) . .
B3 B2 C11 C7 -30.99(10) . .
B3 B2 C11 B10 66.49(14) . .
B3 B2 C11 C12 4.08(18) . .
B3 B4 B5 B1 -39.33(11) . .
B3 B4 B5 B6 -3.98(15) . .
B3 B4 B5 B10 59.98(15) . .
B3 B4 B5 B9 96.60(12) . .
B3 B4 B8 C7 -38.80(14) . .
B3 B4 B8 B9 -145.11(15) . .
B3 B4 B8 C12 -107.3(2) . .
B3 B4 C8 C7 -38.80(14) . .
B3 B4 C8 B9 -145.11(15) . .
B3 B4 C8 B12 -107.3(2) . .
B3 B4 B9 B5 -101.85(12) . .
B3 B4 B9 B8 29.64(13) . .
B3 B4 B9 C8 29.64(13) . .
B3 B4 B9 B10 -67.50(14) . .
B3 B4 B9 B12 -2.41(19) . .
B3 B4 B9 C12 -2.41(19) . .
B3 C7 B8 B4 38.68(14) . .
B3 C7 B8 B9 111.05(18) . .
B3 C7 B8 C12 144.4(2) . .
B3 C7 C8 B4 38.68(14) . .
B3 C7 C8 B9 111.05(18) . .
B3 C7 C8 B12 144.4(2) . .
B3 C7 B11 B2 34.88(12) . .
B3 C7 B11 B6 -6.14(16) . .
B3 C7 B11 B10 -68.36(14) . .
B3 C7 B11 B12 -101.30(19) . .
B3 C7 C11 B2 34.88(12) . .
B3 C7 C11 B6 -6.14(16) . .
B3 C7 C11 B10 -68.36(14) . .
B3 C7 C11 C12 -101.30(19) . .
B3 C7 B12 C8 -33.15(19) . .
B3 C7 B12 B10 74.5(2) . .
B3 C7 B12 B9 2.1(3) . .
B3 C7 B12 B11 109.68(13) . .
B3 C7 C12 B8 -33.15(19) . .
B3 C7 C12 B10 74.5(2) . .
B3 C7 C12 B9 2.1(3) . .
B3 C7 C12 C11 109.68(13) . .
B3 B8 B9 B4 -35.50(14) . .
B3 B8 B9 B5 6.0(2) . .
B3 B8 B9 B10 67.19(19) . .
B3 B8 B9 C12 105.1(2) . .
B3 B8 C12 C7 35.27(19) . .
B3 B8 C12 B10 -67.7(3) . .
B3 B8 C12 B9 -109.9(2) . .
B3 B8 C12 C11 0.6(3) . .
B3 C8 B9 B4 -35.50(14) . .
B3 C8 B9 B5 6.0(2) . .
B3 C8 B9 B10 67.19(19) . .
B3 C8 B9 B12 105.1(2) . .
B3 C8 B12 C7 35.27(19) . .
B3 C8 B12 B10 -67.7(3) . .
B3 C8 B12 B9 -109.9(2) . .
B3 C8 B12 B11 0.6(3) . .
B4 B1 B2 B3 -36.51(12) . .
B4 B1 B2 B6 100.59(13) . .
B4 B1 B2 C7 3.71(15) . .
B4 B1 B2 B11 62.24(15) . .
B4 B1 B2 C11 62.24(15) . .
B4 B1 B3 B2 140.10(12) . .
B4 B1 B3 C7 98.67(12) . .
B4 B1 B3 B8 42.47(12) . .
B4 B1 B3 C8 42.47(12) . .
B4 B1 B5 B6 -140.33(12) . .
B4 B1 B5 B10 -105.61(13) . .
B4 B1 B5 B9 -40.03(11) . .
B4 B1 B6 B2 -102.47(12) . .
B4 B1 B6 B5 35.42(11) . .
B4 B1 B6 B10 0.92(15) . .
B4 B1 B6 B11 -63.91(14) . .
B4 B1 B6 C11 -63.91(14) . .
B4 B3 C7 B2 103.11(12) . .
B4 B3 C7 C7 -142.90(15) . 2_666
B4 B3 C7 B8 -34.59(13) . .
B4 B3 C7 C8 -34.59(13) . .
B4 B3 C7 B11 67.99(14) . .
B4 B3 C7 C11 67.99(14) . .
B4 B3 C7 B12 -3.5(2) . .
B4 B3 C7 C12 -3.5(2) . .
B4 B3 B8 C7 140.52(14) . .
B4 B3 B8 B9 36.12(15) . .
B4 B3 B8 C12 106.0(2) . .
B4 B3 C8 C7 140.52(14) . .
B4 B3 C8 B9 36.12(15) . .
B4 B3 C8 B12 106.0(2) . .
B4 B5 B6 B1 -35.36(11) . .
B4 B5 B6 B2 2.12(15) . .
B4 B5 B6 B10 106.02(13) . .
B4 B5 B6 B11 65.76(14) . .
B4 B5 B6 C11 65.76(14) . .
B4 B5 B10 B6 -98.54(13) . .
B4 B5 B10 B9 36.56(12) . .
B4 B5 B10 B11 -59.32(15) . .
B4 B5 B10 C11 -59.32(15) . .
B4 B5 B10 B12 -0.38(19) . .
B4 B5 B10 C12 -0.38(19) . .
B4 B5 B9 B8 -41.96(13) . .
B4 B5 B9 C8 -41.96(13) . .
B4 B5 B9 B10 -141.36(12) . .
B4 B5 B9 B12 -97.93(18) . .
B4 B5 B9 C12 -97.93(18) . .
B4 B8 B9 B5 41.48(12) . .
B4 B8 B9 B10 102.69(13) . .
B4 B8 B9 C12 140.6(2) . .
B4 B8 C12 C7 106.0(2) . .
B4 B8 C12 B10 3.0(3) . .
B4 B8 C12 B9 -39.24(19) . .
B4 B8 C12 C11 71.3(3) . .
B4 C8 B9 B5 41.48(12) . .
B4 C8 B9 B10 102.69(13) . .
B4 C8 B9 B12 140.6(2) . .
B4 C8 B12 C7 106.0(2) . .
B4 C8 B12 B10 3.0(3) . .
B4 C8 B12 B9 -39.24(19) . .
B4 C8 B12 B11 71.3(3) . .
B4 B9 B12 C7 0.3(3) . .
B4 B9 B12 C8 34.63(18) . .
B4 B9 B12 B10 -103.26(14) . .
B4 B9 B12 B11 -68.5(3) . .
B4 B9 C12 C7 0.3(3) . .
B4 B9 C12 B8 34.63(18) . .
B4 B9 C12 B10 -103.26(14) . .
B4 B9 C12 C11 -68.5(3) . .
B5 B1 B2 B3 -99.41(13) . .
B5 B1 B2 B6 37.69(11) . .
B5 B1 B2 C7 -59.19(13) . .
B5 B1 B2 B11 -0.65(15) . .
B5 B1 B2 C11 -0.65(15) . .
B5 B1 B3 B2 101.17(12) . .
B5 B1 B3 B4 -38.93(11) . .
B5 B1 B3 C7 59.74(13) . .
B5 B1 B3 B8 3.54(15) . .
B5 B1 B3 C8 3.54(15) . .
B5 B1 B4 B3 135.50(12) . .
B5 B1 B4 B8 95.00(13) . .
B5 B1 B4 C8 95.00(13) . .
B5 B1 B4 B9 38.61(11) . .
B5 B1 B6 B2 -137.89(12) . .
B5 B1 B6 B10 -34.51(11) . .
B5 B1 B6 B11 -99.34(12) . .
B5 B1 B6 C11 -99.34(12) . .
B5 B4 B8 B3 104.43(13) . .
B5 B4 B8 C7 65.63(19) . .
B5 B4 B8 B9 -40.68(12) . .
B5 B4 B8 C12 -2.9(2) . .
B5 B4 C8 B3 104.43(13) . .
B5 B4 C8 C7 65.63(19) . .
B5 B4 C8 B9 -40.68(12) . .
B5 B4 C8 B12 -2.9(2) . .
B5 B4 B9 B8 131.49(14) . .
B5 B4 B9 C8 131.49(14) . .
B5 B4 B9 B10 34.34(11) . .
B5 B4 B9 B12 99.44(18) . .
B5 B4 B9 C12 99.44(18) . .
B5 B6 B10 B9 -39.13(10) . .
B5 B6 B10 B11 -135.00(12) . .
B5 B6 B10 C11 -135.00(12) . .
B5 B6 B10 B12 -93.14(16) . .
B5 B6 B10 C12 -93.14(16) . .
B5 B6 B11 B2 -101.48(12) . .
B5 B6 B11 C7 -59.97(14) . .
B5 B6 B11 B10 39.24(11) . .
B5 B6 B11 B12 -4.14(18) . .
B5 B6 C11 B2 -101.48(12) . .
B5 B6 C11 C7 -59.97(14) . .
B5 B6 C11 B10 39.24(11) . .
B5 B6 C11 C12 -4.14(18) . .
B5 B10 B9 B4 -34.37(11) . .
B5 B10 B9 B8 -97.30(14) . .
B5 B10 B9 C8 -97.30(14) . .
B5 B10 B9 B12 -131.49(19) . .
B5 B10 B9 C12 -131.49(19) . .
B5 B10 B11 B2 -5.02(15) . .
B5 B10 B11 B6 -40.28(11) . .
B5 B10 B11 C7 58.64(14) . .
B5 B10 B11 B12 89.16(17) . .
B5 B10 C11 B2 -5.02(15) . .
B5 B10 C11 B6 -40.28(11) . .
B5 B10 C11 C7 58.64(14) . .
B5 B10 C11 C12 89.16(17) . .
B5 B10 B12 C7 -69.8(2) . .
B5 B10 B12 C8 -1.6(3) . .
B5 B10 B12 B9 40.41(15) . .
B5 B10 B12 B11 -104.52(13) . .
B5 B10 C12 C7 -69.8(2) . .
B5 B10 C12 B8 -1.6(3) . .
B5 B10 C12 B9 40.41(15) . .
B5 B10 C12 C11 -104.52(13) . .
B5 B9 B12 C7 61.8(3) . .
B5 B9 B12 C8 96.09(18) . .
B5 B9 B12 B10 -41.80(15) . .
B5 B9 B12 B11 -7.1(3) . .
B5 B9 C12 C7 61.8(3) . .
B5 B9 C12 B8 96.09(18) . .
B5 B9 C12 B10 -41.80(15) . .
B5 B9 C12 C11 -7.1(3) . .
B6 B1 B2 B3 -137.09(12) . .
B6 B1 B2 C7 -96.88(12) . .
B6 B1 B2 B11 -38.34(11) . .
B6 B1 B2 C11 -38.34(11) . .
B6 B1 B3 B2 37.80(11) . .
B6 B1 B3 B4 -102.30(13) . .
B6 B1 B3 C7 -3.63(15) . .
B6 B1 B3 B8 -59.83(15) . .
B6 B1 B3 C8 -59.83(15) . .
B6 B1 B4 B3 99.62(12) . .
B6 B1 B4 B5 -35.88(11) . .
B6 B1 B4 B8 59.12(15) . .
B6 B1 B4 C8 59.12(15) . .
B6 B1 B4 B9 2.74(15) . .
B6 B1 B5 B4 140.33(12) . .
B6 B1 B5 B10 34.71(11) . .
B6 B1 B5 B9 100.30(12) . .
B6 B2 B3 B1 -38.75(11) . .
B6 B2 B3 B4 -3.09(15) . .
B6 B2 B3 C7 93.31(12) . .
B6 B2 B3 B8 59.10(15) . .
B6 B2 B3 C8 59.10(15) . .
B6 B2 C7 B3 -103.84(12) . .
B6 B2 C7 C7 149.58(15) . 2_666
B6 B2 C7 B8 -64.30(15) . .
B6 B2 C7 C8 -64.30(15) . .
B6 B2 C7 B11 40.47(10) . .
B6 B2 C7 C11 40.47(10) . .
B6 B2 C7 B12 -2.8(2) . .
B6 B2 C7 C12 -2.8(2) . .
B6 B2 B11 C7 -132.79(12) . .
B6 B2 B11 B10 -35.31(11) . .
B6 B2 B11 B12 -97.72(16) . .
B6 B2 C11 C7 -132.79(12) . .
B6 B2 C11 B10 -35.31(11) . .
B6 B2 C11 C12 -97.72(16) . .
B6 B5 B10 B9 135.10(12) . .
B6 B5 B10 B11 39.22(10) . .
B6 B5 B10 C11 39.22(10) . .
B6 B5 B10 B12 98.16(16) . .
B6 B5 B10 C12 98.16(16) . .
B6 B5 B9 B4 101.65(12) . .
B6 B5 B9 B8 59.69(15) . .
B6 B5 B9 C8 59.69(15) . .
B6 B5 B9 B10 -39.72(11) . .
B6 B5 B9 B12 3.7(2) . .
B6 B5 B9 C12 3.7(2) . .
B6 B10 B9 B4 5.83(15) . .
B6 B10 B9 B5 40.21(11) . .
B6 B10 B9 B8 -57.09(15) . .
B6 B10 B9 C8 -57.09(15) . .
B6 B10 B9 B12 -91.28(18) . .
B6 B10 B9 C12 -91.28(18) . .
B6 B10 B11 B2 35.26(11) . .
B6 B10 B11 C7 98.92(11) . .
B6 B10 B11 B12 129.44(17) . .
B6 B10 C11 B2 35.26(11) . .
B6 B10 C11 C7 98.92(11) . .
B6 B10 C11 C12 129.44(17) . .
B6 B10 B12 C7 -7.7(2) . .
B6 B10 B12 C8 60.6(3) . .
B6 B10 B12 B9 102.53(15) . .
B6 B10 B12 B11 -42.40(13) . .
B6 B10 C12 C7 -7.7(2) . .
B6 B10 C12 B8 60.6(3) . .
B6 B10 C12 B9 102.53(15) . .
B6 B10 C12 C11 -42.40(13) . .
B6 B11 B12 C7 -99.56(14) . .
B6 B11 B12 C8 -64.4(3) . .
B6 B11 B12 B10 43.22(13) . .
B6 B11 B12 B9 7.4(3) . .
B6 C11 C12 C7 -99.56(14) . .
B6 C11 C12 B8 -64.4(3) . .
B6 C11 C12 B10 43.22(13) . .
B6 C11 C12 B9 7.4(3) . .
C7 B2 B3 B1 -132.07(12) . .
C7 B2 B3 B4 -96.40(12) . .
C7 B2 B3 B8 -34.22(11) . .
C7 B2 B3 C8 -34.22(11) . .
C7 B2 B6 B1 98.24(11) . .
C7 B2 B6 B5 60.55(13) . .
C7 B2 B6 B10 -2.34(14) . .
C7 B2 B6 B11 -38.72(10) . .
C7 B2 B6 C11 -38.72(10) . .
C7 B2 B11 B6 132.79(12) . .
C7 B2 B11 B10 97.48(12) . .
C7 B2 B11 B12 35.07(15) . .
C7 B2 C11 B6 132.79(12) . .
C7 B2 C11 B10 97.48(12) . .
C7 B2 C11 C12 35.07(15) . .
C7 B3 B4 B1 -98.19(12) . .
C7 B3 B4 B5 -58.10(14) . .
C7 B3 B4 B8 32.31(12) . .
C7 B3 B4 C8 32.31(12) . .
C7 B3 B4 B9 3.46(14) . .
C7 B3 B8 B4 -140.52(14) . .
C7 B3 B8 B9 -104.39(19) . .
C7 B3 B8 C12 -34.5(2) . .
C7 B3 C8 B4 -140.52(14) . .
C7 B3 C8 B9 -104.39(19) . .
C7 B3 C8 B12 -34.5(2) . .
C7 C7 B8 B3 108.18(17) 2_666 .
C7 C7 B8 B4 146.87(17) 2_666 .
C7 C7 B8 B9 -140.76(17) 2_666 .
C7 C7 B8 C12 -107.5(2) 2_666 .
C7 C7 C8 B3 108.18(17) 2_666 .
C7 C7 C8 B4 146.87(17) 2_666 .
C7 C7 C8 B9 -140.76(17) 2_666 .
C7 C7 C8 B12 -107.5(2) 2_666 .
C7 C7 B11 B2 -113.64(17) 2_666 .
C7 C7 B11 B6 -154.66(15) 2_666 .
C7 C7 B11 B10 143.11(15) 2_666 .
C7 C7 B11 B12 110.2(2) 2_666 .
C7 C7 C11 B2 -113.64(17) 2_666 .
C7 C7 C11 B6 -154.66(15) 2_666 .
C7 C7 C11 B10 143.11(15) 2_666 .
C7 C7 C11 C12 110.2(2) 2_666 .
C7 C7 B12 C8 105.8(2) 2_666 .
C7 C7 B12 B10 -146.55(19) 2_666 .
C7 C7 B12 B9 141.1(2) 2_666 .
C7 C7 B12 B11 -111.33(18) 2_666 .
C7 C7 C12 B8 105.8(2) 2_666 .
C7 C7 C12 B10 -146.55(19) 2_666 .
C7 C7 C12 B9 141.1(2) 2_666 .
C7 C7 C12 C11 -111.33(18) 2_666 .
C7 B8 B9 B4 -107.26(18) . .
C7 B8 B9 B5 -65.78(18) . .
C7 B8 B9 B10 -4.6(2) . .
C7 B8 B9 C12 33.3(2) . .
C7 B8 C12 B10 -102.9(3) . .
C7 B8 C12 B9 -145.2(2) . .
C7 B8 C12 C11 -34.66(18) . .
C7 C8 B9 B4 -107.26(18) . .
C7 C8 B9 B5 -65.78(18) . .
C7 C8 B9 B10 -4.6(2) . .
C7 C8 B9 B12 33.3(2) . .
C7 C8 B12 B10 -102.9(3) . .
C7 C8 B12 B9 -145.2(2) . .
C7 C8 B12 B11 -34.66(18) . .
C7 B11 B12 C8 35.17(19) . .
C7 B11 B12 B10 142.78(18) . .
C7 B11 B12 B9 106.9(3) . .
C7 C11 C12 B8 35.17(19) . .
C7 C11 C12 B10 142.78(18) . .
C7 C11 C12 B9 106.9(3) . .
B8 B3 B4 B1 -130.50(14) . .
B8 B3 B4 B5 -90.41(14) . .
B8 B3 B4 B9 -28.85(13) . .
B8 B3 C7 B2 137.70(14) . .
B8 B3 C7 C7 -108.31(19) . 2_666
B8 B3 C7 C11 102.58(15) . .
B8 B3 C7 C12 31.13(19) . .
B8 B4 B5 B1 -97.54(13) . .
B8 B4 B5 B6 -62.18(15) . .
B8 B4 B5 B10 1.78(17) . .
B8 B4 B5 B9 38.40(12) . .
B8 B4 B9 B5 -131.49(14) . .
B8 B4 B9 B10 -97.15(14) . .
B8 B4 B9 C12 -32.05(18) . .
B8 C7 C11 B2 103.23(14) . .
B8 C7 C11 B6 62.21(16) . .
B8 C7 C11 B10 -0.02(16) . .
B8 C7 C11 C12 -32.96(19) . .
B8 C7 C12 B10 107.6(3) . .
B8 C7 C12 B9 35.2(2) . .
B8 C7 C12 C11 142.8(2) . .
B8 B9 C12 C7 -34.3(2) . .
B8 B9 C12 B10 -137.9(2) . .
B8 B9 C12 C11 -103.2(3) . .
C8 B3 B4 B1 -130.50(14) . .
C8 B3 B4 B5 -90.41(14) . .
C8 B3 B4 B9 -28.85(13) . .
C8 B3 C7 B2 137.70(14) . .
C8 B3 C7 C7 -108.31(19) . 2_666
C8 B3 C7 B11 102.58(15) . .
C8 B3 C7 B12 31.13(19) . .
C8 B4 B5 B1 -97.54(13) . .
C8 B4 B5 B6 -62.18(15) . .
C8 B4 B5 B10 1.78(17) . .
C8 B4 B5 B9 38.40(12) . .
C8 B4 B9 B5 -131.49(14) . .
C8 B4 B9 B10 -97.15(14) . .
C8 B4 B9 B12 -32.05(18) . .
C8 C7 B11 B2 103.23(14) . .
C8 C7 B11 B6 62.21(16) . .
C8 C7 B11 B10 -0.02(16) . .
C8 C7 B11 B12 -32.96(19) . .
C8 C7 B12 B10 107.6(3) . .
C8 C7 B12 B9 35.2(2) . .
C8 C7 B12 B11 142.8(2) . .
C8 B9 B12 C7 -34.3(2) . .
C8 B9 B12 B10 -137.9(2) . .
C8 B9 B12 B11 -103.2(3) . .
B10 B5 B6 B1 -141.38(12) . .
B10 B5 B6 B2 -103.90(12) . .
B10 B5 B6 B11 -40.26(11) . .
B10 B5 B6 C11 -40.26(11) . .
B10 B5 B9 B4 141.36(12) . .
B10 B5 B9 B8 99.41(14) . .
B10 B5 B9 C8 99.41(14) . .
B10 B5 B9 B12 43.43(17) . .
B10 B5 B9 C12 43.43(17) . .
B10 B6 B11 B2 -140.72(12) . .
B10 B6 B11 C7 -99.21(12) . .
B10 B6 B11 B12 -43.38(15) . .
B10 B6 C11 B2 -140.72(12) . .
B10 B6 C11 C7 -99.21(12) . .
B10 B6 C11 C12 -43.38(15) . .
B10 B9 B12 C7 103.6(3) . .
B10 B9 B12 C8 137.9(2) . .
B10 B9 B12 B11 34.71(19) . .
B10 B9 C12 C7 103.6(3) . .
B10 B9 C12 B8 137.9(2) . .
B10 B9 C12 C11 34.71(19) . .
B10 B11 B12 C7 -142.78(18) . .
B10 B11 B12 C8 -107.6(3) . .
B10 B11 B12 B9 -35.9(2) . .
B10 C11 C12 C7 -142.78(18) . .
B10 C11 C12 B8 -107.6(3) . .
B10 C11 C12 B9 -35.9(2) . .
B9 B4 B5 B1 -135.93(12) . .
B9 B4 B5 B6 -100.58(12) . .
B9 B4 B5 B10 -36.62(12) . .
B9 B4 B8 B3 145.11(15) . .
B9 B4 B8 C7 106.31(19) . .
B9 B4 B8 C12 37.8(2) . .
B9 B4 C8 B3 145.11(15) . .
B9 B4 C8 C7 106.31(19) . .
B9 B4 C8 B12 37.8(2) . .
B9 B5 B6 B1 -100.61(12) . .
B9 B5 B6 B2 -63.13(14) . .
B9 B5 B6 B10 40.77(11) . .
B9 B5 B6 B11 0.51(15) . .
B9 B5 B6 C11 0.51(15) . .
B9 B5 B10 B6 -135.10(12) . .
B9 B5 B10 B11 -95.88(12) . .
B9 B5 B10 C11 -95.88(12) . .
B9 B5 B10 B12 -36.94(15) . .
B9 B5 B10 C12 -36.94(15) . .
B9 B8 C12 C7 145.2(2) . .
B9 B8 C12 B10 42.2(2) . .
B9 B8 C12 C11 110.5(3) . .
B9 C8 B12 C7 145.2(2) . .
B9 C8 B12 B10 42.2(2) . .
B9 C8 B12 B11 110.5(3) . .
B9 B10 B11 B2 -66.21(13) . .
B9 B10 B11 B6 -101.47(12) . .
B9 B10 B11 C7 -2.55(14) . .
B9 B10 B11 B12 27.98(16) . .
B9 B10 C11 B2 -66.21(13) . .
B9 B10 C11 B6 -101.47(12) . .
B9 B10 C11 C7 -2.55(14) . .
B9 B10 C11 C12 27.98(16) . .
B9 B10 B12 C7 -110.2(3) . .
B9 B10 B12 C8 -42.0(2) . .
B9 B10 B12 B11 -144.93(19) . .
B9 B10 C12 C7 -110.2(3) . .
B9 B10 C12 B8 -42.0(2) . .
B9 B10 C12 C11 -144.93(19) . .
B11 B2 B3 B1 -101.66(12) . .
B11 B2 B3 B4 -65.99(14) . .
B11 B2 B3 C7 30.41(10) . .
B11 B2 B3 C8 -3.81(15) . .
B11 B2 B6 B1 136.95(12) . .
B11 B2 B6 B5 99.27(12) . .
B11 B2 B6 B10 36.38(11) . .
B11 B2 C7 B3 -144.31(12) . .
B11 B2 C7 C7 109.11(17) . 2_666
B11 B2 C7 C8 -104.78(15) . .
B11 B2 C7 B12 -43.26(17) . .
B11 B6 B10 B5 135.00(12) . .
B11 B6 B10 B9 95.87(12) . .
B11 B6 B10 B12 41.86(15) . .
B11 C7 C8 B3 -108.00(13) . .
B11 C7 C8 B4 -69.32(19) . .
B11 C7 C8 B9 3.0(2) . .
B11 C7 C8 B12 36.4(2) . .
B11 C7 B12 C8 -142.8(2) . .
B11 C7 B12 B10 -35.22(17) . .
B11 C7 B12 B9 -107.6(3) . .
B11 B10 B9 B4 67.05(13) . .
B11 B10 B9 B5 101.42(12) . .
B11 B10 B9 C8 4.13(16) . .
B11 B10 B9 B12 -30.06(18) . .
B11 B10 B12 C7 34.70(17) . .
B11 B10 B12 C8 103.0(3) . .
B11 B10 B12 B9 144.93(19) . .
C11 B2 B3 B1 -101.66(12) . .
C11 B2 B3 B4 -65.99(14) . .
C11 B2 B3 C7 30.41(10) . .
C11 B2 B3 B8 -3.81(15) . .
C11 B2 B6 B1 136.95(12) . .
C11 B2 B6 B5 99.27(12) . .
C11 B2 B6 B10 36.38(11) . .
C11 B2 C7 B3 -144.31(12) . .
C11 B2 C7 C7 109.11(17) . 2_666
C11 B2 C7 B8 -104.78(15) . .
C11 B2 C7 C12 -43.26(17) . .
C11 B6 B10 B5 135.00(12) . .
C11 B6 B10 B9 95.87(12) . .
C11 B6 B10 C12 41.86(15) . .
C11 C7 B8 B3 -108.00(13) . .
C11 C7 B8 B4 -69.32(19) . .
C11 C7 B8 B9 3.0(2) . .
C11 C7 B8 C12 36.4(2) . .
C11 C7 C12 B8 -142.8(2) . .
C11 C7 C12 B10 -35.22(17) . .
C11 C7 C12 B9 -107.6(3) . .
C11 B10 B9 B4 67.05(13) . .
C11 B10 B9 B5 101.42(12) . .
C11 B10 B9 B8 4.13(16) . .
C11 B10 B9 C12 -30.06(18) . .
C11 B10 C12 C7 34.70(17) . .
C11 B10 C12 B8 103.0(3) . .
C11 B10 C12 B9 144.93(19) . .
B12 C7 C8 B3 -144.4(2) . .
B12 C7 C8 B4 -105.7(2) . .
B12 C7 C8 B9 -33.3(2) . .
B12 C7 B11 B2 136.19(18) . .
B12 C7 B11 B6 95.17(18) . .
B12 C7 B11 B10 32.95(17) . .
B12 C8 B9 B4 -140.6(2) . .
B12 C8 B9 B5 -99.1(2) . .
B12 C8 B9 B10 -37.9(2) . .
B12 B10 B9 B4 97.11(19) . .
B12 B10 B9 B5 131.49(19) . .
B12 B10 B9 C8 34.19(18) . .
B12 B10 B11 B2 -94.19(18) . .
B12 B10 B11 B6 -129.44(17) . .
B12 B10 B11 C7 -30.53(16) . .
C12 C7 B8 B3 -144.4(2) . .
C12 C7 B8 B4 -105.7(2) . .
C12 C7 B8 B9 -33.3(2) . .
C12 C7 C11 B2 136.19(18) . .
C12 C7 C11 B6 95.17(18) . .
C12 C7 C11 B10 32.95(17) . .
C12 B8 B9 B4 -140.6(2) . .
C12 B8 B9 B5 -99.1(2) . .
C12 B8 B9 B10 -37.9(2) . .
C12 B10 B9 B4 97.11(19) . .
C12 B10 B9 B5 131.49(19) . .
C12 B10 B9 B8 34.19(18) . .
C12 B10 C11 B2 -94.19(18) . .
C12 B10 C11 B6 -129.44(17) . .
C12 B10 C11 C7 -30.53(16) . .
N1 C103 C104 C105 98.43(16) . .
N1 C103 C104 C109 -85.47(17) . .
C100 N1 C103 C104 -174.19(12) . .
C101 N1 C103 C104 -54.56(16) . .
C102 N1 C103 C104 66.64(15) . .
C103 C104 C105 C106 177.03(14) . .
C103 C104 C109 C108 -178.40(16) . .
C104 C105 C106 C107 0.8(2) . .
C105 C104 C109 C108 -2.2(3) . .
C105 C106 C107 C108 -1.0(3) . .
C106 C107 C108 C109 -0.4(3) . .
C107 C108 C109 C104 2.1(3) . .
C109 C104 C105 C106 0.8(2) . .
