#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:08:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179314 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321185.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_4321185
loop_
_publ_author_name
'Katja Siegburg'
'Wilhelm Preetz'
_publ_contact_author
;
    Wilhelm Preetz
    Institut für Anorganische Chemie
    Universit ät Kiel
    Olshausenstrasse 40
    D-24098 Kiel
    Germany
;
_publ_contact_author_email       siegburg@ac.uni-kiel.de
_publ_contact_author_fax         '049 431 880 1520'
_publ_contact_author_phone       '049 431 880 2406'
_publ_section_title
;
 Synthesis of Monohalogeno Derivatives of closo-[B₉H₉]²⁻. Crystal
 Structures of (Ph₄P)₂[1-XB₉H₈]*CH₃CN (X = Cl, Br, I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3280
_journal_page_last               3282
_journal_paper_doi               10.1021/ic9913334
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C100 H102 B18 Br2 N2 P4'
_chemical_formula_weight         1810.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.470(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.673(2)
_cell_length_b                   32.875(3)
_cell_length_c                   13.802(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.02
_cell_volume                     4811.9(17)
_computing_cell_refinement       'CAD-4-PC ver. 1.5 (Enraf-Nonius, 1994)'
_computing_data_collection       'CAD-4-PC ver. 1.5 (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'DIAMOND 2.0 (Bergerhoff, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9277
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        9.2
_diffrn_standards_interval_time  15000s
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.200(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         7043
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0711P)²+4.2920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                6276
_reflns_number_total             7043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9913334_2.cif
_cod_data_source_block           f
_cod_database_code               4321185
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.17134(7) 0.18934(3) 0.46765(5) 0.0496(2) Uani 1 1 d . . .
Br2 Br -0.01684(8) 0.40309(3) 0.91341(6) 0.0548(2) Uani 1 1 d . . .
P1 P -0.38515(14) 0.06101(5) 1.03359(11) 0.0266(4) Uani 1 1 d . . .
P2 P -0.44835(15) 0.31850(5) 1.36746(11) 0.0288(4) Uani 1 1 d . . .
P3 P -0.91703(15) 0.41109(5) 1.53441(12) 0.0307(4) Uani 1 1 d . . .
P4 P 0.07925(14) 0.14628(5) 0.87241(11) 0.0262(4) Uani 1 1 d . . .
C1A1 C -0.5264(5) 0.0358(2) 1.0612(4) 0.0284(15) Uani 1 1 d . . .
C1A2 C -0.6073(5) 0.0530(2) 1.1228(4) 0.0316(16) Uani 1 1 d . . .
H1A2 H -0.5927 0.0794 1.1476 0.038 Uiso 1 1 calc R . .
C1A3 C -0.7091(6) 0.0307(2) 1.1468(5) 0.0398(18) Uani 1 1 d . . .
H1A3 H -0.7645 0.0421 1.1877 0.048 Uiso 1 1 calc R . .
C1A4 C -0.7298(6) -0.0081(2) 1.1113(5) 0.0410(18) Uani 1 1 d . . .
H1A4 H -0.7996 -0.0229 1.1281 0.049 Uiso 1 1 calc R . .
C1A5 C -0.6505(7) -0.0253(2) 1.0521(5) 0.0421(19) Uani 1 1 d . . .
H1A5 H -0.6648 -0.0521 1.0293 0.050 Uiso 1 1 calc R . .
C1A6 C -0.5497(6) -0.0036(2) 1.0259(5) 0.0401(18) Uani 1 1 d . . .
H1A6 H -0.4962 -0.0153 0.9841 0.048 Uiso 1 1 calc R . .
C1B1 C -0.3689(6) 0.0508(2) 0.9082(4) 0.0310(15) Uani 1 1 d . . .
C1B2 C -0.4696(6) 0.0604(2) 0.8382(4) 0.0371(17) Uani 1 1 d . . .
H1B2 H -0.5447 0.0710 0.8576 0.045 Uiso 1 1 calc R . .
C1B3 C -0.4589(7) 0.0543(2) 0.7412(4) 0.0410(18) Uani 1 1 d . . .
H1B3 H -0.5265 0.0608 0.6941 0.049 Uiso 1 1 calc R . .
C1B4 C -0.3482(7) 0.0385(2) 0.7124(5) 0.0445(19) Uani 1 1 d . . .
H1B4 H -0.3410 0.0346 0.6458 0.053 Uiso 1 1 calc R . .
C1B5 C -0.2477(6) 0.0282(2) 0.7816(5) 0.0394(17) Uani 1 1 d . . .
H1B5 H -0.1733 0.0173 0.7618 0.047 Uiso 1 1 calc R . .
C1B6 C -0.2580(6) 0.0343(2) 0.8799(5) 0.0353(16) Uani 1 1 d . . .
H1B6 H -0.1910 0.0273 0.9271 0.042 Uiso 1 1 calc R . .
C1C1 C -0.3906(5) 0.1148(2) 1.0527(5) 0.0294(15) Uani 1 1 d . . .
C1C2 C -0.3973(6) 0.1305(2) 1.1463(5) 0.0393(18) Uani 1 1 d . . .
H1C2 H -0.4055 0.1130 1.1990 0.047 Uiso 1 1 calc R . .
C1C3 C -0.3916(7) 0.1722(3) 1.1604(6) 0.048(2) Uani 1 1 d . . .
H1C3 H -0.3980 0.1828 1.2229 0.058 Uiso 1 1 calc R . .
C1C4 C -0.3770(6) 0.1980(2) 1.0857(6) 0.049(2) Uani 1 1 d . . .
H1C4 H -0.3728 0.2262 1.0968 0.058 Uiso 1 1 calc R . .
C1C5 C -0.3682(6) 0.1830(2) 0.9942(6) 0.0446(18) Uani 1 1 d . . .
H1C5 H -0.3579 0.2011 0.9429 0.054 Uiso 1 1 calc R . .
C1C6 C -0.3744(6) 0.1416(2) 0.9764(5) 0.0334(16) Uani 1 1 d . . .
H1C6 H -0.3678 0.1316 0.9134 0.040 Uiso 1 1 calc R . .
C1D1 C -0.2503(6) 0.0411(2) 1.1099(4) 0.0258(15) Uani 1 1 d . . .
C1D2 C -0.1542(6) 0.0667(2) 1.1477(5) 0.0410(18) Uani 1 1 d . . .
H1D2 H -0.1588 0.0948 1.1348 0.049 Uiso 1 1 calc R . .
C1D3 C -0.0524(7) 0.0507(3) 1.2042(6) 0.054(2) Uani 1 1 d . . .
H1D3 H 0.0122 0.0682 1.2307 0.065 Uiso 1 1 calc R . .
C1D4 C -0.0418(7) 0.0097(3) 1.2232(5) 0.049(2) Uani 1 1 d . . .
H1D4 H 0.0288 -0.0008 1.2621 0.059 Uiso 1 1 calc R . .
C1D5 C -0.1367(7) -0.0156(2) 1.1842(5) 0.0423(19) Uani 1 1 d . . .
H1D5 H -0.1303 -0.0437 1.1956 0.051 Uiso 1 1 calc R . .
C1D6 C -0.2424(7) -0.0001(2) 1.1278(5) 0.0395(18) Uani 1 1 d . . .
H1D6 H -0.3077 -0.0176 1.1023 0.047 Uiso 1 1 calc R . .
C2A1 C -0.3142(6) 0.2869(2) 1.3569(4) 0.0331(16) Uani 1 1 d . . .
C2A2 C -0.2278(6) 0.2946(2) 1.2919(5) 0.0435(19) Uani 1 1 d . . .
H2A2 H -0.2343 0.3182 1.2533 0.052 Uiso 1 1 calc R . .
C2A3 C -0.1316(8) 0.2671(3) 1.2842(6) 0.059(2) Uani 1 1 d . . .
H2A3 H -0.0727 0.2721 1.2398 0.071 Uiso 1 1 calc R . .
C2A4 C -0.1209(8) 0.2328(3) 1.3400(5) 0.056(2) Uani 1 1 d . . .
H2A4 H -0.0540 0.2147 1.3344 0.067 Uiso 1 1 calc R . .
C2A5 C -0.2072(8) 0.2244(3) 1.4047(6) 0.057(2) Uani 1 1 d . . .
H2A5 H -0.2017 0.2004 1.4420 0.068 Uiso 1 1 calc R . .
C2A6 C -0.3017(7) 0.2524(2) 1.4129(6) 0.049(2) Uani 1 1 d . . .
H2A6 H -0.3593 0.2476 1.4584 0.059 Uiso 1 1 calc R . .
C2B1 C -0.4763(6) 0.3166(2) 1.4935(5) 0.0362(16) Uani 1 1 d . . .
C2B2 C -0.5942(7) 0.3066(2) 1.5185(5) 0.0440(19) Uani 1 1 d . . .
H2B2 H -0.6609 0.2994 1.4712 0.053 Uiso 1 1 calc R . .
C2B3 C -0.6093(8) 0.3078(3) 1.6192(6) 0.054(2) Uani 1 1 d . . .
H2B3 H -0.6876 0.3008 1.6395 0.065 Uiso 1 1 calc R . .
C2B4 C -0.5128(9) 0.3189(3) 1.6872(5) 0.058(2) Uani 1 1 d . . .
H2B4 H -0.5258 0.3199 1.7534 0.070 Uiso 1 1 calc R . .
C2B5 C -0.3968(9) 0.3286(3) 1.6597(5) 0.060(2) Uani 1 1 d . . .
H2B5 H -0.3307 0.3364 1.7068 0.072 Uiso 1 1 calc R . .
C2B6 C -0.3777(7) 0.3269(3) 1.5627(5) 0.049(2) Uani 1 1 d . . .
H2B6 H -0.2978 0.3327 1.5437 0.059 Uiso 1 1 calc R . .
C2C1 C -0.5815(6) 0.2991(2) 1.2900(4) 0.0301(15) Uani 1 1 d . . .
C2C2 C -0.6677(6) 0.3258(3) 1.2410(6) 0.051(2) Uani 1 1 d . . .
H2C2 H -0.6561 0.3541 1.2468 0.061 Uiso 1 1 calc R . .
C2C3 C -0.7716(8) 0.3097(3) 1.1831(6) 0.061(2) Uani 1 1 d . . .
H2C3 H -0.8294 0.3273 1.1479 0.073 Uiso 1 1 calc R . .
C2C4 C -0.7900(7) 0.2690(3) 1.1771(6) 0.054(2) Uani 1 1 d . . .
H2C4 H -0.8612 0.2586 1.1387 0.065 Uiso 1 1 calc R . .
C2C5 C -0.7065(8) 0.2432(3) 1.2262(7) 0.066(3) Uani 1 1 d . . .
H2C5 H -0.7209 0.2151 1.2218 0.079 Uiso 1 1 calc R . .
C2C6 C -0.6011(8) 0.2576(3) 1.2822(6) 0.059(2) Uani 1 1 d . . .
H2C6 H -0.5430 0.2394 1.3148 0.071 Uiso 1 1 calc R . .
C2D1 C -0.4258(5) 0.3712(2) 1.3381(5) 0.0287(15) Uani 1 1 d . . .
C2D2 C -0.4049(7) 0.3825(2) 1.2434(5) 0.0380(17) Uani 1 1 d . . .
H2D2 H -0.3958 0.3625 1.1960 0.046 Uiso 1 1 calc R . .
C2D3 C -0.3976(7) 0.4234(3) 1.2200(6) 0.049(2) Uani 1 1 d . . .
H2D3 H -0.3828 0.4311 1.1567 0.059 Uiso 1 1 calc R . .
C2D4 C -0.4121(7) 0.4526(3) 1.2888(7) 0.054(2) Uani 1 1 d . . .
H2D4 H -0.4079 0.4802 1.2722 0.065 Uiso 1 1 calc R . .
C2D5 C -0.4323(8) 0.4419(3) 1.3813(6) 0.054(2) Uani 1 1 d . . .
H2D5 H -0.4405 0.4622 1.4280 0.064 Uiso 1 1 calc R . .
C2D6 C -0.4408(6) 0.4013(2) 1.4068(5) 0.0419(18) Uani 1 1 d . . .
H2D6 H -0.4567 0.3941 1.4702 0.050 Uiso 1 1 calc R . .
C3A1 C -1.0567(6) 0.4381(2) 1.5599(4) 0.0312(16) Uani 1 1 d . . .
C3A2 C -1.1345(6) 0.4235(2) 1.6265(5) 0.0402(18) Uani 1 1 d . . .
H3A2 H -1.1181 0.3983 1.6571 0.048 Uiso 1 1 calc R . .
C3A3 C -1.2375(7) 0.4469(3) 1.6472(6) 0.046(2) Uani 1 1 d . . .
H3A3 H -1.2917 0.4372 1.6912 0.056 Uiso 1 1 calc R . .
C3A4 C -1.2595(6) 0.4842(3) 1.6033(5) 0.0445(19) Uani 1 1 d . . .
H3A4 H -1.3268 0.5004 1.6195 0.053 Uiso 1 1 calc R . .
C3A5 C -1.1848(6) 0.4981(2) 1.5365(5) 0.0397(18) Uani 1 1 d . . .
H3A5 H -1.2027 0.5232 1.5055 0.048 Uiso 1 1 calc R . .
C3A6 C -1.0825(6) 0.4752(2) 1.5141(5) 0.0358(17) Uani 1 1 d . . .
H3A6 H -1.0310 0.4849 1.4681 0.043 Uiso 1 1 calc R . .
C3B1 C -0.9104(6) 0.4139(2) 1.4064(5) 0.0348(16) Uani 1 1 d . . .
C3B2 C -1.0186(6) 0.4070(2) 1.3418(5) 0.0446(18) Uani 1 1 d . . .
H3B2 H -1.0959 0.4018 1.3659 0.054 Uiso 1 1 calc R . .
C3B3 C -1.0119(9) 0.4080(3) 1.2424(5) 0.058(2) Uani 1 1 d . . .
H3B3 H -1.0841 0.4023 1.1991 0.069 Uiso 1 1 calc R . .
C3B4 C -0.9004(10) 0.4173(3) 1.2067(5) 0.057(2) Uani 1 1 d . . .
H3B4 H -0.8975 0.4190 1.1390 0.069 Uiso 1 1 calc R . .
C3B5 C -0.7937(8) 0.4242(2) 1.2688(5) 0.049(2) Uani 1 1 d . . .
H3B5 H -0.7177 0.4301 1.2434 0.059 Uiso 1 1 calc R . .
C3B6 C -0.7959(7) 0.4225(2) 1.3677(5) 0.0445(19) Uani 1 1 d . . .
H3B6 H -0.7217 0.4271 1.4098 0.053 Uiso 1 1 calc R . .
C3C1 C -0.9259(6) 0.3594(2) 1.5742(5) 0.0381(17) Uani 1 1 d . . .
C3C2 C -0.9388(7) 0.3286(3) 1.5062(6) 0.051(2) Uani 1 1 d . . .
H3C2 H -0.9403 0.3342 1.4393 0.061 Uiso 1 1 calc R . .
C3C3 C -0.9499(9) 0.2882(3) 1.5401(8) 0.069(3) Uani 1 1 d . . .
H3C3 H -0.9576 0.2667 1.4951 0.083 Uiso 1 1 calc R . .
C3C4 C -0.9495(8) 0.2802(3) 1.6366(8) 0.073(3) Uani 1 1 d . . .
H3C4 H -0.9591 0.2533 1.6576 0.087 Uiso 1 1 calc R . .
C3C5 C -0.9352(7) 0.3111(3) 1.7035(7) 0.057(2) Uani 1 1 d . . .
H3C5 H -0.9329 0.3052 1.7704 0.068 Uiso 1 1 calc R . .
C3C6 C -0.9243(6) 0.3507(2) 1.6728(6) 0.0440(19) Uani 1 1 d . . .
H3C6 H -0.9157 0.3719 1.7188 0.053 Uiso 1 1 calc R . .
C3D1 C -0.7799(6) 0.4355(2) 1.5954(5) 0.0323(16) Uani 1 1 d . . .
C3D2 C -0.7599(7) 0.4767(2) 1.5798(5) 0.0405(18) Uani 1 1 d . . .
H3D2 H -0.8185 0.4913 1.5371 0.049 Uiso 1 1 calc R . .
C3D3 C -0.6571(6) 0.4964(3) 1.6252(5) 0.0465(19) Uani 1 1 d . . .
H3D3 H -0.6445 0.5242 1.6135 0.056 Uiso 1 1 calc R . .
C3D4 C -0.5708(7) 0.4748(3) 1.6893(6) 0.050(2) Uani 1 1 d . . .
H3D4 H -0.5003 0.4883 1.7214 0.060 Uiso 1 1 calc R . .
C3D5 C -0.5878(7) 0.4346(3) 1.7055(6) 0.052(2) Uani 1 1 d . . .
H3D5 H -0.5300 0.4203 1.7495 0.062 Uiso 1 1 calc R . .
C3D6 C -0.6911(6) 0.4146(2) 1.6569(5) 0.0443(18) Uani 1 1 d . . .
H3D6 H -0.7008 0.3865 1.6660 0.053 Uiso 1 1 calc R . .
C4A1 C 0.1142(5) 0.0939(2) 0.8492(4) 0.0279(15) Uani 1 1 d . . .
C4A2 C 0.0712(6) 0.0636(2) 0.9082(5) 0.0380(17) Uani 1 1 d . . .
H4A2 H 0.0292 0.0708 0.9620 0.046 Uiso 1 1 calc R . .
C4A3 C 0.0901(6) 0.0234(2) 0.8876(6) 0.0438(19) Uani 1 1 d . . .
H4A3 H 0.0616 0.0030 0.9277 0.053 Uiso 1 1 calc R . .
C4A4 C 0.1503(7) 0.0128(2) 0.8091(6) 0.0471(19) Uani 1 1 d . . .
H4A4 H 0.1625 -0.0148 0.7951 0.057 Uiso 1 1 calc R . .
C4A5 C 0.1930(8) 0.0422(2) 0.7506(6) 0.050(2) Uani 1 1 d . . .
H4A5 H 0.2345 0.0346 0.6968 0.060 Uiso 1 1 calc R . .
C4A6 C 0.1758(7) 0.0828(3) 0.7698(5) 0.0424(19) Uani 1 1 d . . .
H4A6 H 0.2054 0.1029 0.7295 0.051 Uiso 1 1 calc R . .
C4B1 C -0.0658(5) 0.1609(2) 0.8013(4) 0.0238(14) Uani 1 1 d . . .
C4B2 C -0.1033(6) 0.2009(2) 0.8015(4) 0.0360(17) Uani 1 1 d . . .
H4B2 H -0.0532 0.2202 0.8381 0.043 Uiso 1 1 calc R . .
C4B3 C -0.2149(7) 0.2128(2) 0.7480(5) 0.0442(18) Uani 1 1 d . . .
H4B3 H -0.2420 0.2400 0.7485 0.053 Uiso 1 1 calc R . .
C4B4 C -0.2858(7) 0.1837(3) 0.6937(5) 0.0454(19) Uani 1 1 d . . .
H4B4 H -0.3605 0.1916 0.6556 0.055 Uiso 1 1 calc R . .
C4B5 C -0.2487(6) 0.1436(2) 0.6945(5) 0.0432(18) Uani 1 1 d . . .
H4B5 H -0.2987 0.1242 0.6582 0.052 Uiso 1 1 calc R . .
C4B6 C -0.1385(6) 0.1320(2) 0.7485(4) 0.0329(16) Uani 1 1 d . . .
H4B6 H -0.1128 0.1046 0.7495 0.039 Uiso 1 1 calc R . .
C4C1 C 0.0698(6) 0.1505(2) 1.0002(4) 0.0292(15) Uani 1 1 d . . .
C4C2 C -0.0326(6) 0.1692(2) 1.0365(4) 0.0331(16) Uani 1 1 d . . .
H4C2 H -0.1001 0.1795 0.9939 0.040 Uiso 1 1 calc R . .
C4C3 C -0.0330(7) 0.1724(2) 1.1371(5) 0.0389(18) Uani 1 1 d . . .
H4C3 H -0.1007 0.1853 1.1626 0.047 Uiso 1 1 calc R . .
C4C4 C 0.0649(7) 0.1569(2) 1.1992(5) 0.0402(18) Uani 1 1 d . . .
H4C4 H 0.0637 0.1591 1.2670 0.048 Uiso 1 1 calc R . .
C4C5 C 0.1644(6) 0.1384(2) 1.1627(5) 0.0393(17) Uani 1 1 d . . .
H4C5 H 0.2310 0.1279 1.2057 0.047 Uiso 1 1 calc R . .
C4C6 C 0.1678(6) 0.1350(2) 1.0645(4) 0.0383(17) Uani 1 1 d . . .
H4C6 H 0.2366 0.1222 1.0403 0.046 Uiso 1 1 calc R . .
C4D1 C 0.2016(5) 0.1799(2) 0.8425(4) 0.0297(15) Uani 1 1 d . . .
C4D2 C 0.2258(6) 0.1835(2) 0.7450(4) 0.0389(17) Uani 1 1 d . . .
H4D2 H 0.1754 0.1695 0.6956 0.047 Uiso 1 1 calc R . .
C4D3 C 0.3219(7) 0.2073(2) 0.7223(5) 0.0433(18) Uani 1 1 d . . .
H4D3 H 0.3393 0.2089 0.6572 0.052 Uiso 1 1 calc R . .
C4D4 C 0.3939(7) 0.2289(2) 0.7921(6) 0.0460(19) Uani 1 1 d . . .
H4D4 H 0.4611 0.2449 0.7750 0.055 Uiso 1 1 calc R . .
C4D5 C 0.3679(7) 0.2274(2) 0.8890(5) 0.0442(19) Uani 1 1 d . . .
H4D5 H 0.4148 0.2431 0.9372 0.053 Uiso 1 1 calc R . .
C4D6 C 0.2719(6) 0.2024(2) 0.9129(5) 0.0383(18) Uani 1 1 d . . .
H4D6 H 0.2545 0.2007 0.9781 0.046 Uiso 1 1 calc R . .
B11 B 0.3106(6) 0.1485(3) 0.4711(5) 0.0310(18) Uani 1 1 d . . .
B12 B 0.4194(7) 0.1419(3) 0.3700(5) 0.0330(18) Uani 1 1 d . . .
B13 B 0.3050(7) 0.0976(2) 0.4005(5) 0.0290(17) Uani 1 1 d . . .
B14 B 0.4614(7) 0.1654(3) 0.4797(6) 0.038(2) Uani 1 1 d . . .
B15 B 0.4566(8) 0.0919(3) 0.3745(5) 0.039(2) Uani 1 1 d . . .
B16 B 0.2939(7) 0.1031(2) 0.5223(5) 0.0304(18) Uani 1 1 d . . .
B17 B 0.4266(7) 0.1299(3) 0.5619(5) 0.0338(18) Uani 1 1 d . . .
B18 B 0.5375(7) 0.1221(3) 0.4588(6) 0.043(2) Uani 1 1 d . . .
B19 B 0.4232(7) 0.0781(2) 0.4893(5) 0.0317(18) Uani 1 1 d . . .
B21 B -0.1168(7) 0.3564(3) 0.9556(6) 0.0358(19) Uani 1 1 d . . .
B22 B -0.1727(7) 0.3102(3) 0.8782(6) 0.046(2) Uani 1 1 d . . .
B23 B -0.2968(8) 0.3484(3) 0.9220(6) 0.044(2) Uani 1 1 d . . .
B24 B -0.0520(8) 0.3100(3) 0.9679(6) 0.044(2) Uani 1 1 d . . .
B25 B -0.3120(9) 0.2967(3) 0.9198(6) 0.047(2) Uani 1 1 d . . .
B26 B -0.2279(8) 0.3656(3) 1.0321(5) 0.039(2) Uani 1 1 d . . .
B27 B -0.1188(7) 0.3285(3) 1.0656(6) 0.0376(19) Uani 1 1 d . . .
B28 B -0.1763(8) 0.2816(3) 0.9874(6) 0.043(2) Uani 1 1 d . . .
B29 B -0.2985(7) 0.3194(3) 1.0316(6) 0.042(2) Uani 1 1 d . . .
CA1 C -0.6506(11) 0.3503(4) 0.9558(9) 0.102(4) Uani 1 1 d . . .
HA1A H -0.5966 0.3514 0.9039 0.153 Uiso 1 1 calc R . .
HA1B H -0.7357 0.3433 0.9287 0.153 Uiso 1 1 calc R . .
HA1C H -0.6191 0.3298 1.0030 0.153 Uiso 1 1 calc R . .
CA2 C -0.6512(9) 0.3885(4) 1.0019(8) 0.069(3) Uani 1 1 d . . .
NA1 N -0.6476(9) 0.4194(4) 1.0417(7) 0.093(3) Uani 1 1 d . . .
NB1 N -0.9060(8) 0.5488(3) 1.4186(6) 0.074(2) Uani 1 1 d . . .
CB1 C -0.0827(7) 0.0738(3) 0.5300(7) 0.056(2) Uani 1 1 d . . .
CB2 C -0.0647(8) 0.1063(3) 0.4595(7) 0.101(4) Uani 1 1 d . . .
HB2A H 0.0236 0.1077 0.4491 0.151 Uiso 1 1 calc R . .
HB2B H -0.0905 0.1322 0.4848 0.151 Uiso 1 1 calc R . .
HB2C H -0.1152 0.1005 0.3982 0.151 Uiso 1 1 calc R . .
H12 H 0.4153 0.1571 0.3014 0.042(18) Uiso 1 1 d R . .
H13 H 0.2047 0.0885 0.3603 0.06(2) Uiso 1 1 d R . .
H14 H 0.4931 0.1976 0.4964 0.031(16) Uiso 1 1 d R . .
H15 H 0.5042 0.0704 0.3245 0.023(15) Uiso 1 1 d R . .
H16 H 0.2089 0.0872 0.5651 0.05(2) Uiso 1 1 d R . .
H17 H 0.4413 0.1351 0.6415 0.06(2) Uiso 1 1 d R . .
H18 H 0.6465 0.1189 0.4692 0.05(2) Uiso 1 1 d R . .
H19 H 0.4397 0.0477 0.5244 0.05(2) Uiso 1 1 d R . .
H22 H -0.1515 0.3078 0.7987 0.039(18) Uiso 1 1 d R . .
H23 H -0.3276 0.3706 0.8652 0.10(3) Uiso 1 1 d R . .
H24 H 0.0514 0.2916 0.9568 0.030(16) Uiso 1 1 d R . .
H25 H -0.4053 0.2777 0.8875 0.041(18) Uiso 1 1 d R . .
H26 H -0.2436 0.3926 1.0771 0.020(14) Uiso 1 1 d R . .
H27 H -0.0674 0.3289 1.1404 0.038(18) Uiso 1 1 d R . .
H28 H -0.1643 0.2489 1.0065 0.06(2) Uiso 1 1 d R . .
H29 H -0.3707 0.3160 1.0725 0.06(2) Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 '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
C1C1 P1 C1B1 109.6(3) . . ?
C1C1 P1 C1A1 112.5(3) . . ?
C1B1 P1 C1A1 107.1(3) . . ?
C1C1 P1 C1D1 108.0(3) . . ?
C1B1 P1 C1D1 109.8(3) . . ?
C1A1 P1 C1D1 109.9(3) . . ?
C2A1 P2 C2C1 109.4(3) . . ?
C2A1 P2 C2B1 106.3(3) . . ?
C2C1 P2 C2B1 110.9(3) . . ?
C2A1 P2 C2D1 114.3(3) . . ?
C2C1 P2 C2D1 109.0(3) . . ?
C2B1 P2 C2D1 107.0(3) . . ?
C3B1 P3 C3C1 111.3(3) . . ?
C3B1 P3 C3D1 108.7(3) . . ?
C3C1 P3 C3D1 110.5(3) . . ?
C3B1 P3 C3A1 107.1(3) . . ?
C3C1 P3 C3A1 109.5(3) . . ?
C3D1 P3 C3A1 109.6(3) . . ?
C4C1 P4 C4D1 107.7(3) . . ?
C4C1 P4 C4A1 106.7(3) . . ?
C4D1 P4 C4A1 112.2(3) . . ?
C4C1 P4 C4B1 112.1(3) . . ?
C4D1 P4 C4B1 108.2(3) . . ?
C4A1 P4 C4B1 110.0(3) . . ?
C1A6 C1A1 C1A2 119.3(6) . . ?
C1A6 C1A1 P1 118.4(5) . . ?
C1A2 C1A1 P1 122.1(5) . . ?
C1A3 C1A2 C1A1 119.1(7) . . ?
C1A3 C1A2 H1A2 120.4 . . ?
C1A1 C1A2 H1A2 120.4 . . ?
C1A4 C1A3 C1A2 120.4(7) . . ?
C1A4 C1A3 H1A3 119.8 . . ?
C1A2 C1A3 H1A3 119.8 . . ?
C1A5 C1A4 C1A3 120.9(7) . . ?
C1A5 C1A4 H1A4 119.6 . . ?
C1A3 C1A4 H1A4 119.6 . . ?
C1A4 C1A5 C1A6 119.9(7) . . ?
C1A4 C1A5 H1A5 120.0 . . ?
C1A6 C1A5 H1A5 120.0 . . ?
C1A5 C1A6 C1A1 120.3(7) . . ?
C1A5 C1A6 H1A6 119.8 . . ?
C1A1 C1A6 H1A6 119.8 . . ?
C1B6 C1B1 C1B2 120.2(6) . . ?
C1B6 C1B1 P1 121.3(5) . . ?
C1B2 C1B1 P1 118.4(5) . . ?
C1B3 C1B2 C1B1 120.0(6) . . ?
C1B3 C1B2 H1B2 120.0 . . ?
C1B1 C1B2 H1B2 120.0 . . ?
C1B2 C1B3 C1B4 120.1(6) . . ?
C1B2 C1B3 H1B3 120.0 . . ?
C1B4 C1B3 H1B3 120.0 . . ?
C1B3 C1B4 C1B5 120.5(6) . . ?
C1B3 C1B4 H1B4 119.7 . . ?
C1B5 C1B4 H1B4 119.7 . . ?
C1B6 C1B5 C1B4 119.6(6) . . ?
C1B6 C1B5 H1B5 120.2 . . ?
C1B4 C1B5 H1B5 120.2 . . ?
C1B5 C1B6 C1B1 119.5(6) . . ?
C1B5 C1B6 H1B6 120.3 . . ?
C1B1 C1B6 H1B6 120.3 . . ?
C1C6 C1C1 C1C2 118.9(7) . . ?
C1C6 C1C1 P1 120.2(5) . . ?
C1C2 C1C1 P1 120.5(5) . . ?
C1C3 C1C2 C1C1 119.3(7) . . ?
C1C3 C1C2 H1C2 120.3 . . ?
C1C1 C1C2 H1C2 120.3 . . ?
C1C4 C1C3 C1C2 121.2(7) . . ?
C1C4 C1C3 H1C3 119.4 . . ?
C1C2 C1C3 H1C3 119.4 . . ?
C1C3 C1C4 C1C5 120.2(8) . . ?
C1C3 C1C4 H1C4 119.9 . . ?
C1C5 C1C4 H1C4 119.9 . . ?
C1C4 C1C5 C1C6 120.7(7) . . ?
C1C4 C1C5 H1C5 119.6 . . ?
C1C6 C1C5 H1C5 119.6 . . ?
C1C5 C1C6 C1C1 119.6(7) . . ?
C1C5 C1C6 H1C6 120.2 . . ?
C1C1 C1C6 H1C6 120.2 . . ?
C1D6 C1D1 C1D2 120.3(6) . . ?
C1D6 C1D1 P1 119.3(5) . . ?
C1D2 C1D1 P1 120.4(5) . . ?
C1D3 C1D2 C1D1 119.2(7) . . ?
C1D3 C1D2 H1D2 120.4 . . ?
C1D1 C1D2 H1D2 120.4 . . ?
C1D2 C1D3 C1D4 121.9(8) . . ?
C1D2 C1D3 H1D3 119.1 . . ?
C1D4 C1D3 H1D3 119.1 . . ?
C1D5 C1D4 C1D3 118.5(7) . . ?
C1D5 C1D4 H1D4 120.8 . . ?
C1D3 C1D4 H1D4 120.8 . . ?
C1D4 C1D5 C1D6 121.0(7) . . ?
C1D4 C1D5 H1D5 119.5 . . ?
C1D6 C1D5 H1D5 119.5 . . ?
C1D1 C1D6 C1D5 119.2(7) . . ?
C1D1 C1D6 H1D6 120.4 . . ?
C1D5 C1D6 H1D6 120.4 . . ?
C2A6 C2A1 C2A2 119.1(7) . . ?
C2A6 C2A1 P2 117.6(5) . . ?
C2A2 C2A1 P2 123.2(5) . . ?
C2A3 C2A2 C2A1 119.3(7) . . ?
C2A3 C2A2 H2A2 120.4 . . ?
C2A1 C2A2 H2A2 120.4 . . ?
C2A4 C2A3 C2A2 120.9(7) . . ?
C2A4 C2A3 H2A3 119.6 . . ?
C2A2 C2A3 H2A3 119.6 . . ?
C2A3 C2A4 C2A5 120.8(7) . . ?
C2A3 C2A4 H2A4 119.6 . . ?
C2A5 C2A4 H2A4 119.6 . . ?
C2A6 C2A5 C2A4 117.7(8) . . ?
C2A6 C2A5 H2A5 121.1 . . ?
C2A4 C2A5 H2A5 121.1 . . ?
C2A1 C2A6 C2A5 122.2(7) . . ?
C2A1 C2A6 H2A6 118.9 . . ?
C2A5 C2A6 H2A6 118.9 . . ?
C2B2 C2B1 C2B6 122.0(6) . . ?
C2B2 C2B1 P2 120.3(5) . . ?
C2B6 C2B1 P2 117.6(5) . . ?
C2B1 C2B2 C2B3 116.5(7) . . ?
C2B1 C2B2 H2B2 121.8 . . ?
C2B3 C2B2 H2B2 121.8 . . ?
C2B4 C2B3 C2B2 121.5(7) . . ?
C2B4 C2B3 H2B3 119.2 . . ?
C2B2 C2B3 H2B3 119.2 . . ?
C2B3 C2B4 C2B5 120.4(7) . . ?
C2B3 C2B4 H2B4 119.8 . . ?
C2B5 C2B4 H2B4 119.8 . . ?
C2B4 C2B5 C2B6 119.7(8) . . ?
C2B4 C2B5 H2B5 120.1 . . ?
C2B6 C2B5 H2B5 120.1 . . ?
C2B5 C2B6 C2B1 119.9(7) . . ?
C2B5 C2B6 H2B6 120.1 . . ?
C2B1 C2B6 H2B6 120.1 . . ?
C2C6 C2C1 C2C2 120.0(7) . . ?
C2C6 C2C1 P2 120.0(5) . . ?
C2C2 C2C1 P2 120.0(6) . . ?
C2C1 C2C2 C2C3 118.5(8) . . ?
C2C1 C2C2 H2C2 120.7 . . ?
C2C3 C2C2 H2C2 120.7 . . ?
C2C4 C2C3 C2C2 120.7(8) . . ?
C2C4 C2C3 H2C3 119.7 . . ?
C2C2 C2C3 H2C3 119.7 . . ?
C2C3 C2C4 C2C5 120.4(8) . . ?
C2C3 C2C4 H2C4 119.8 . . ?
C2C5 C2C4 H2C4 119.8 . . ?
C2C4 C2C5 C2C6 121.1(8) . . ?
C2C4 C2C5 H2C5 119.4 . . ?
C2C6 C2C5 H2C5 119.4 . . ?
C2C5 C2C6 C2C1 119.3(8) . . ?
C2C5 C2C6 H2C6 120.4 . . ?
C2C1 C2C6 H2C6 120.4 . . ?
C2D6 C2D1 C2D2 119.4(7) . . ?
C2D6 C2D1 P2 120.1(5) . . ?
C2D2 C2D1 P2 120.3(5) . . ?
C2D3 C2D2 C2D1 119.6(7) . . ?
C2D3 C2D2 H2D2 120.2 . . ?
C2D1 C2D2 H2D2 120.2 . . ?
C2D4 C2D3 C2D2 120.2(7) . . ?
C2D4 C2D3 H2D3 119.9 . . ?
C2D2 C2D3 H2D3 119.9 . . ?
C2D5 C2D4 C2D3 120.7(8) . . ?
C2D5 C2D4 H2D4 119.6 . . ?
C2D3 C2D4 H2D4 119.6 . . ?
C2D4 C2D5 C2D6 120.5(7) . . ?
C2D4 C2D5 H2D5 119.8 . . ?
C2D6 C2D5 H2D5 119.8 . . ?
C2D5 C2D6 C2D1 119.7(7) . . ?
C2D5 C2D6 H2D6 120.2 . . ?
C2D1 C2D6 H2D6 120.2 . . ?
C3A6 C3A1 C3A2 120.1(6) . . ?
C3A6 C3A1 P3 118.1(5) . . ?
C3A2 C3A1 P3 121.8(6) . . ?
C3A1 C3A2 C3A3 119.2(7) . . ?
C3A1 C3A2 H3A2 120.4 . . ?
C3A3 C3A2 H3A2 120.4 . . ?
C3A4 C3A3 C3A2 119.9(7) . . ?
C3A4 C3A3 H3A3 120.0 . . ?
C3A2 C3A3 H3A3 120.0 . . ?
C3A5 C3A4 C3A3 120.8(7) . . ?
C3A5 C3A4 H3A4 119.6 . . ?
C3A3 C3A4 H3A4 119.6 . . ?
C3A4 C3A5 C3A6 120.3(7) . . ?
C3A4 C3A5 H3A5 119.8 . . ?
C3A6 C3A5 H3A5 119.8 . . ?
C3A1 C3A6 C3A5 119.7(7) . . ?
C3A1 C3A6 H3A6 120.2 . . ?
C3A5 C3A6 H3A6 120.2 . . ?
C3B2 C3B1 C3B6 118.6(6) . . ?
C3B2 C3B1 P3 120.2(5) . . ?
C3B6 C3B1 P3 121.2(5) . . ?
C3B3 C3B2 C3B1 119.9(7) . . ?
C3B3 C3B2 H3B2 120.0 . . ?
C3B1 C3B2 H3B2 120.0 . . ?
C3B4 C3B3 C3B2 120.3(7) . . ?
C3B4 C3B3 H3B3 119.8 . . ?
C3B2 C3B3 H3B3 119.8 . . ?
C3B5 C3B4 C3B3 120.5(7) . . ?
C3B5 C3B4 H3B4 119.8 . . ?
C3B3 C3B4 H3B4 119.8 . . ?
C3B4 C3B5 C3B6 120.9(8) . . ?
C3B4 C3B5 H3B5 119.6 . . ?
C3B6 C3B5 H3B5 119.6 . . ?
C3B5 C3B6 C3B1 119.8(7) . . ?
C3B5 C3B6 H3B6 120.1 . . ?
C3B1 C3B6 H3B6 120.1 . . ?
C3C2 C3C1 C3C6 120.4(7) . . ?
C3C2 C3C1 P3 119.6(6) . . ?
C3C6 C3C1 P3 120.0(6) . . ?
C3C1 C3C2 C3C3 118.0(8) . . ?
C3C1 C3C2 H3C2 121.0 . . ?
C3C3 C3C2 H3C2 121.0 . . ?
C3C4 C3C3 C3C2 121.0(9) . . ?
C3C4 C3C3 H3C3 119.5 . . ?
C3C2 C3C3 H3C3 119.5 . . ?
C3C3 C3C4 C3C5 120.3(9) . . ?
C3C3 C3C4 H3C4 119.8 . . ?
C3C5 C3C4 H3C4 119.8 . . ?
C3C4 C3C5 C3C6 120.0(8) . . ?
C3C4 C3C5 H3C5 120.0 . . ?
C3C6 C3C5 H3C5 120.0 . . ?
C3C5 C3C6 C3C1 120.2(8) . . ?
C3C5 C3C6 H3C6 119.9 . . ?
C3C1 C3C6 H3C6 119.9 . . ?
C3D6 C3D1 C3D2 118.3(7) . . ?
C3D6 C3D1 P3 122.1(6) . . ?
C3D2 C3D1 P3 119.6(5) . . ?
C3D3 C3D2 C3D1 121.3(7) . . ?
C3D3 C3D2 H3D2 119.3 . . ?
C3D1 C3D2 H3D2 119.3 . . ?
C3D2 C3D3 C3D4 119.3(8) . . ?
C3D2 C3D3 H3D3 120.4 . . ?
C3D4 C3D3 H3D3 120.4 . . ?
C3D5 C3D4 C3D3 120.6(7) . . ?
C3D5 C3D4 H3D4 119.7 . . ?
C3D3 C3D4 H3D4 119.7 . . ?
C3D4 C3D5 C3D6 119.7(8) . . ?
C3D4 C3D5 H3D5 120.2 . . ?
C3D6 C3D5 H3D5 120.2 . . ?
C3D1 C3D6 C3D5 120.8(7) . . ?
C3D1 C3D6 H3D6 119.6 . . ?
C3D5 C3D6 H3D6 119.6 . . ?
C4A6 C4A1 C4A2 119.4(7) . . ?
C4A6 C4A1 P4 121.1(5) . . ?
C4A2 C4A1 P4 119.4(5) . . ?
C4A3 C4A2 C4A1 120.0(6) . . ?
C4A3 C4A2 H4A2 120.0 . . ?
C4A1 C4A2 H4A2 120.0 . . ?
C4A4 C4A3 C4A2 120.2(7) . . ?
C4A4 C4A3 H4A3 119.9 . . ?
C4A2 C4A3 H4A3 119.9 . . ?
C4A3 C4A4 C4A5 120.3(7) . . ?
C4A3 C4A4 H4A4 119.9 . . ?
C4A5 C4A4 H4A4 119.9 . . ?
C4A4 C4A5 C4A6 120.8(7) . . ?
C4A4 C4A5 H4A5 119.6 . . ?
C4A6 C4A5 H4A5 119.6 . . ?
C4A5 C4A6 C4A1 119.3(7) . . ?
C4A5 C4A6 H4A6 120.3 . . ?
C4A1 C4A6 H4A6 120.3 . . ?
C4B2 C4B1 C4B6 120.9(6) . . ?
C4B2 C4B1 P4 119.1(5) . . ?
C4B6 C4B1 P4 120.0(5) . . ?
C4B1 C4B2 C4B3 120.2(6) . . ?
C4B1 C4B2 H4B2 119.9 . . ?
C4B3 C4B2 H4B2 119.9 . . ?
C4B2 C4B3 C4B4 118.5(7) . . ?
C4B2 C4B3 H4B3 120.7 . . ?
C4B4 C4B3 H4B3 120.7 . . ?
C4B5 C4B4 C4B3 121.2(6) . . ?
C4B5 C4B4 H4B4 119.4 . . ?
C4B3 C4B4 H4B4 119.4 . . ?
C4B6 C4B5 C4B4 119.9(7) . . ?
C4B6 C4B5 H4B5 120.0 . . ?
C4B4 C4B5 H4B5 120.0 . . ?
C4B5 C4B6 C4B1 119.3(7) . . ?
C4B5 C4B6 H4B6 120.3 . . ?
C4B1 C4B6 H4B6 120.3 . . ?
C4C6 C4C1 C4C2 119.6(6) . . ?
C4C6 C4C1 P4 118.8(5) . . ?
C4C2 C4C1 P4 121.6(5) . . ?
C4C3 C4C2 C4C1 118.8(6) . . ?
C4C3 C4C2 H4C2 120.6 . . ?
C4C1 C4C2 H4C2 120.6 . . ?
C4C4 C4C3 C4C2 120.5(6) . . ?
C4C4 C4C3 H4C3 119.8 . . ?
C4C2 C4C3 H4C3 119.8 . . ?
C4C5 C4C4 C4C3 120.2(6) . . ?
C4C5 C4C4 H4C4 119.9 . . ?
C4C3 C4C4 H4C4 119.9 . . ?
C4C6 C4C5 C4C4 120.7(6) . . ?
C4C6 C4C5 H4C5 119.6 . . ?
C4C4 C4C5 H4C5 119.6 . . ?
C4C5 C4C6 C4C1 120.2(6) . . ?
C4C5 C4C6 H4C6 119.9 . . ?
C4C1 C4C6 H4C6 119.9 . . ?
C4D6 C4D1 C4D2 119.2(6) . . ?
C4D6 C4D1 P4 121.4(5) . . ?
C4D2 C4D1 P4 119.4(5) . . ?
C4D3 C4D2 C4D1 119.8(6) . . ?
C4D3 C4D2 H4D2 120.1 . . ?
C4D1 C4D2 H4D2 120.1 . . ?
C4D2 C4D3 C4D4 121.3(7) . . ?
C4D2 C4D3 H4D3 119.3 . . ?
C4D4 C4D3 H4D3 119.3 . . ?
C4D3 C4D4 C4D5 120.0(7) . . ?
C4D3 C4D4 H4D4 120.0 . . ?
C4D5 C4D4 H4D4 120.0 . . ?
C4D6 C4D5 C4D4 118.9(6) . . ?
C4D6 C4D5 H4D5 120.6 . . ?
C4D4 C4D5 H4D5 120.6 . . ?
C4D1 C4D6 C4D5 120.8(6) . . ?
C4D1 C4D6 H4D6 119.6 . . ?
C4D5 C4D6 H4D6 119.6 . . ?
B16 B11 B14 114.2(6) . . ?
B16 B11 B17 59.4(4) . . ?
B14 B11 B17 58.7(4) . . ?
B16 B11 B12 107.9(5) . . ?
B14 B11 B12 56.1(4) . . ?
B17 B11 B12 92.5(5) . . ?
B16 B11 B13 56.0(4) . . ?
B14 B11 B13 107.1(5) . . ?
B17 B11 B13 92.2(5) . . ?
B12 B11 B13 61.6(4) . . ?
B16 B11 Br1 119.7(5) . . ?
B14 B11 Br1 118.6(6) . . ?
B17 B11 Br1 135.0(5) . . ?
B12 B11 Br1 124.5(5) . . ?
B13 B11 Br1 126.1(4) . . ?
B15 B12 B14 111.7(6) . . ?
B15 B12 B18 58.3(5) . . ?
B14 B12 B18 57.4(5) . . ?
B15 B12 B11 104.0(5) . . ?
B14 B12 B11 55.1(4) . . ?
B18 B12 B11 88.9(5) . . ?
B15 B12 B13 54.9(4) . . ?
B14 B12 B13 104.5(5) . . ?
B18 B12 B13 89.5(5) . . ?
B11 B12 B13 59.4(4) . . ?
B15 B12 H12 118.4 . . ?
B14 B12 H12 123.5 . . ?
B18 B12 H12 137.5 . . ?
B11 B12 H12 128.4 . . ?
B13 B12 H12 124.8 . . ?
B15 B13 B16 113.0(5) . . ?
B15 B13 B19 59.3(4) . . ?
B16 B13 B19 58.8(4) . . ?
B15 B13 B11 103.0(5) . . ?
B16 B13 B11 54.2(4) . . ?
B19 B13 B11 89.2(5) . . ?
B15 B13 B12 54.1(4) . . ?
B16 B13 B12 104.2(5) . . ?
B19 B13 B12 90.3(5) . . ?
B11 B13 B12 59.0(4) . . ?
B15 B13 H13 134.4 . . ?
B16 B13 H13 109.1 . . ?
B19 B13 H13 139.8 . . ?
B11 B13 H13 115.4 . . ?
B12 B13 H13 129.2 . . ?
B18 B14 B11 100.6(6) . . ?
B18 B14 B17 71.3(5) . . ?
B11 B14 B17 62.8(4) . . ?
B18 B14 B12 63.2(5) . . ?
B11 B14 B12 68.8(4) . . ?
B17 B14 B12 103.0(6) . . ?
B18 B14 H14 133.7 . . ?
B11 B14 H14 125.7 . . ?
B17 B14 H14 126.3 . . ?
B12 B14 H14 130.3 . . ?
B12 B15 B18 63.5(5) . . ?
B12 B15 B13 71.1(5) . . ?
B18 B15 B13 102.3(6) . . ?
B12 B15 B19 102.5(6) . . ?
B18 B15 B19 70.4(5) . . ?
B13 B15 B19 62.4(4) . . ?
B12 B15 H15 134.0 . . ?
B18 B15 H15 123.4 . . ?
B13 B15 H15 133.7 . . ?
B19 B15 H15 123.0 . . ?
B11 B16 B17 63.2(4) . . ?
B11 B16 B13 69.8(4) . . ?
B17 B16 B13 102.9(5) . . ?
B11 B16 B19 100.9(5) . . ?
B17 B16 B19 70.6(5) . . ?
B13 B16 B19 62.6(4) . . ?
B11 B16 H16 133.6 . . ?
B17 B16 H16 133.2 . . ?
B13 B16 H16 123.7 . . ?
B19 B16 H16 125.1 . . ?
B14 B17 B16 112.2(5) . . ?
B14 B17 B11 58.5(4) . . ?
B16 B17 B11 57.4(4) . . ?
B14 B17 B18 53.9(5) . . ?
B16 B17 B18 104.3(5) . . ?
B11 B17 B18 87.9(4) . . ?
B14 B17 B19 104.3(5) . . ?
B16 B17 B19 54.8(4) . . ?
B11 B17 B19 88.1(5) . . ?
B18 B17 B19 60.0(4) . . ?
B14 B17 H17 122.7 . . ?
B16 B17 H17 114.7 . . ?
B11 B17 H17 131.3 . . ?
B18 B17 H17 135.2 . . ?
B19 B17 H17 129.1 . . ?
B14 B18 B15 113.4(6) . . ?
B14 B18 B12 59.3(5) . . ?
B15 B18 B12 58.2(5) . . ?
B14 B18 B17 54.8(4) . . ?
B15 B18 B17 105.7(5) . . ?
B12 B18 B17 90.7(5) . . ?
B14 B18 B19 105.2(5) . . ?
B15 B18 B19 55.5(4) . . ?
B12 B18 B19 90.4(5) . . ?
B17 B18 B19 60.2(4) . . ?
B14 B18 H18 123.6 . . ?
B15 B18 H18 117.3 . . ?
B12 B18 H18 137.8 . . ?
B17 B18 H18 126.8 . . ?
B19 B18 H18 122.9 . . ?
B16 B19 B15 112.0(6) . . ?
B16 B19 B13 58.6(4) . . ?
B15 B19 B13 58.3(4) . . ?
B16 B19 B18 104.0(5) . . ?
B15 B19 B18 54.0(4) . . ?
B13 B19 B18 89.7(5) . . ?
B16 B19 B17 54.5(4) . . ?
B15 B19 B17 104.2(6) . . ?
B13 B19 B17 90.5(5) . . ?
B18 B19 B17 59.8(4) . . ?
B16 B19 H19 114.1 . . ?
B15 B19 H19 126.6 . . ?
B13 B19 H19 133.5 . . ?
B18 B19 H19 132.8 . . ?
B17 B19 H19 124.0 . . ?
B24 B21 B26 114.1(6) . . ?
B24 B21 B27 59.2(5) . . ?
B26 B21 B27 59.0(5) . . ?
B24 B21 B22 55.5(5) . . ?
B26 B21 B22 107.1(6) . . ?
B27 B21 B22 92.1(5) . . ?
B24 B21 B23 106.7(6) . . ?
B26 B21 B23 55.5(4) . . ?
B27 B21 B23 91.6(5) . . ?
B22 B21 B23 61.4(4) . . ?
B24 B21 Br2 120.1(5) . . ?
B26 B21 Br2 118.4(6) . . ?
B27 B21 Br2 134.8(5) . . ?
B22 B21 Br2 126.3(5) . . ?
B23 B21 Br2 125.6(5) . . ?
B24 B22 B25 112.0(6) . . ?
B24 B22 B28 57.5(5) . . ?
B25 B22 B28 58.4(5) . . ?
B24 B22 B21 55.1(5) . . ?
B25 B22 B21 104.3(6) . . ?
B28 B22 B21 89.0(5) . . ?
B24 B22 B23 105.3(6) . . ?
B25 B22 B23 54.7(5) . . ?
B28 B22 B23 89.9(5) . . ?
B21 B22 B23 60.1(4) . . ?
B24 B22 H22 119.1 . . ?
B25 B22 H22 125.1 . . ?
B28 B22 H22 142.9 . . ?
B21 B22 H22 120.4 . . ?
B23 B22 H22 123.3 . . ?
B25 B23 B26 112.2(7) . . ?
B25 B23 B29 58.4(5) . . ?
B26 B23 B29 58.0(5) . . ?
B25 B23 B21 103.2(6) . . ?
B26 B23 B21 55.1(4) . . ?
B29 B23 B21 88.5(5) . . ?
B25 B23 B22 55.0(5) . . ?
B26 B23 B22 104.3(5) . . ?
B29 B23 B22 89.5(6) . . ?
B21 B23 B22 58.5(4) . . ?
B25 B23 H23 129.2 . . ?
B26 B23 H23 118.6 . . ?
B29 B23 H23 158.4 . . ?
B21 B23 H23 106.8 . . ?
B22 B23 H23 111.3 . . ?
B28 B24 B21 101.5(6) . . ?
B28 B24 B22 64.2(5) . . ?
B21 B24 B22 69.4(5) . . ?
B28 B24 B27 70.3(5) . . ?
B21 B24 B27 63.3(5) . . ?
B22 B24 B27 103.0(6) . . ?
B28 B24 H24 117.8 . . ?
B21 B24 H24 140.2 . . ?
B22 B24 H24 120.8 . . ?
B27 B24 H24 134.8 . . ?
B29 B25 B28 69.7(5) . . ?
B29 B25 B23 63.3(5) . . ?
B28 B25 B23 102.0(6) . . ?
B29 B25 B22 101.6(6) . . ?
B28 B25 B22 62.8(5) . . ?
B23 B25 B22 70.3(6) . . ?
B29 B25 H25 122.6 . . ?
B28 B25 H25 131.4 . . ?
B23 B25 H25 126.1 . . ?
B22 B25 H25 135.8 . . ?
B29 B26 B21 100.2(6) . . ?
B29 B26 B23 63.4(5) . . ?
B21 B26 B23 69.4(5) . . ?
B29 B26 B27 69.6(5) . . ?
B21 B26 B27 62.6(5) . . ?
B23 B26 B27 102.4(6) . . ?
B29 B26 H26 128.7 . . ?
B21 B26 H26 130.7 . . ?
B23 B26 H26 133.5 . . ?
B27 B26 H26 124.1 . . ?
B24 B27 B26 111.9(6) . . ?
B24 B27 B21 57.5(5) . . ?
B26 B27 B21 58.4(4) . . ?
B24 B27 B28 54.0(5) . . ?
B26 B27 B28 104.7(5) . . ?
B21 B27 B28 88.2(5) . . ?
B24 B27 B29 104.1(5) . . ?
B26 B27 B29 54.8(5) . . ?
B21 B27 B29 88.9(5) . . ?
B28 B27 B29 60.2(4) . . ?
B24 B27 H27 122.0 . . ?
B26 B27 H27 119.4 . . ?
B21 B27 H27 137.3 . . ?
B28 B27 H27 128.0 . . ?
B29 B27 H27 126.5 . . ?
B24 B28 B25 113.0(7) . . ?
B24 B28 B22 58.3(5) . . ?
B25 B28 B22 58.7(5) . . ?
B24 B28 B27 55.8(5) . . ?
B25 B28 B27 105.5(6) . . ?
B22 B28 B27 90.8(6) . . ?
B24 B28 B29 105.4(6) . . ?
B25 B28 B29 55.2(5) . . ?
B22 B28 B29 90.4(6) . . ?
B27 B28 B29 60.0(4) . . ?
B24 B28 H28 120.5 . . ?
B25 B28 H28 118.7 . . ?
B22 B28 H28 134.4 . . ?
B27 B28 H28 128.0 . . ?
B29 B28 H28 127.3 . . ?
B26 B29 B25 112.8(6) . . ?
B26 B29 B23 58.7(5) . . ?
B25 B29 B23 58.4(5) . . ?
B26 B29 B27 55.6(4) . . ?
B25 B29 B27 105.4(5) . . ?
B23 B29 B27 91.0(5) . . ?
B26 B29 B28 105.1(5) . . ?
B25 B29 B28 55.2(5) . . ?
B23 B29 B28 90.2(5) . . ?
B27 B29 B28 59.9(4) . . ?
B26 B29 H29 117.5 . . ?
B25 B29 H29 117.7 . . ?
B23 B29 H29 127.6 . . ?
B27 B29 H29 132.5 . . ?
B28 B29 H29 133.2 . . ?
CA2 CA1 HA1A 109.5 . . ?
CA2 CA1 HA1B 109.5 . . ?
HA1A CA1 HA1B 109.5 . . ?
CA2 CA1 HA1C 109.5 . . ?
HA1A CA1 HA1C 109.5 . . ?
HA1B CA1 HA1C 109.5 . . ?
NA1 CA2 CA1 177.5(13) . . ?
NB1 CB1 CB2 177.9(10) 2_447 . ?
CB1 CB2 HB2A 109.5 . . ?
CB1 CB2 HB2B 109.5 . . ?
HB2A CB2 HB2B 109.5 . . ?
CB1 CB2 HB2C 109.5 . . ?
HB2A CB2 HB2C 109.5 . . ?
HB2B CB2 HB2C 109.5 . . ?
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
Br1 B11 2.000(7) . ?
Br2 B21 1.995(8) . ?
P1 C1C1 1.789(7) . ?
P1 C1B1 1.790(6) . ?
P1 C1A1 1.799(6) . ?
P1 C1D1 1.808(6) . ?
P2 C2A1 1.787(7) . ?
P2 C2C1 1.797(6) . ?
P2 C2B1 1.798(6) . ?
P2 C2D1 1.802(7) . ?
P3 C3B1 1.779(7) . ?
P3 C3C1 1.792(8) . ?
P3 C3D1 1.795(7) . ?
P3 C3A1 1.804(6) . ?
P4 C4C1 1.783(6) . ?
P4 C4D1 1.794(6) . ?
P4 C4A1 1.799(7) . ?
P4 C4B1 1.802(6) . ?
C1A1 C1A6 1.395(10) . ?
C1A1 C1A2 1.399(9) . ?
C1A2 C1A3 1.381(9) . ?
C1A2 H1A2 0.9400 . ?
C1A3 C1A4 1.375(11) . ?
C1A3 H1A3 0.9400 . ?
C1A4 C1A5 1.365(10) . ?
C1A4 H1A4 0.9400 . ?
C1A5 C1A6 1.373(10) . ?
C1A5 H1A5 0.9400 . ?
C1A6 H1A6 0.9400 . ?
C1B1 C1B6 1.397(9) . ?
C1B1 C1B2 1.398(9) . ?
C1B2 C1B3 1.371(9) . ?
C1B2 H1B2 0.9400 . ?
C1B3 C1B4 1.389(10) . ?
C1B3 H1B3 0.9400 . ?
C1B4 C1B5 1.395(10) . ?
C1B4 H1B4 0.9400 . ?
C1B5 C1B6 1.388(9) . ?
C1B5 H1B5 0.9400 . ?
C1B6 H1B6 0.9400 . ?
C1C1 C1C6 1.401(9) . ?
C1C1 C1C2 1.402(9) . ?
C1C2 C1C3 1.384(11) . ?
C1C2 H1C2 0.9400 . ?
C1C3 C1C4 1.357(11) . ?
C1C3 H1C3 0.9400 . ?
C1C4 C1C5 1.367(11) . ?
C1C4 H1C4 0.9400 . ?
C1C5 C1C6 1.383(11) . ?
C1C5 H1C5 0.9400 . ?
C1C6 H1C6 0.9400 . ?
C1D1 C1D6 1.378(10) . ?
C1D1 C1D2 1.384(10) . ?
C1D2 C1D3 1.369(10) . ?
C1D2 H1D2 0.9400 . ?
C1D3 C1D4 1.377(12) . ?
C1D3 H1D3 0.9400 . ?
C1D4 C1D5 1.372(11) . ?
C1D4 H1D4 0.9400 . ?
C1D5 C1D6 1.392(10) . ?
C1D5 H1D5 0.9400 . ?
C1D6 H1D6 0.9400 . ?
C2A1 C2A6 1.373(10) . ?
C2A1 C2A2 1.380(10) . ?
C2A2 C2A3 1.380(11) . ?
C2A2 H2A2 0.9400 . ?
C2A3 C2A4 1.363(12) . ?
C2A3 H2A3 0.9400 . ?
C2A4 C2A5 1.381(12) . ?
C2A4 H2A4 0.9400 . ?
C2A5 C2A6 1.380(11) . ?
C2A5 H2A5 0.9400 . ?
C2A6 H2A6 0.9400 . ?
C2B1 C2B2 1.381(10) . ?
C2B1 C2B6 1.382(10) . ?
C2B2 C2B3 1.418(10) . ?
C2B2 H2B2 0.9400 . ?
C2B3 C2B4 1.362(12) . ?
C2B3 H2B3 0.9400 . ?
C2B4 C2B5 1.374(12) . ?
C2B4 H2B4 0.9400 . ?
C2B5 C2B6 1.378(10) . ?
C2B5 H2B5 0.9400 . ?
C2B6 H2B6 0.9400 . ?
C2C1 C2C6 1.382(11) . ?
C2C1 C2C2 1.392(10) . ?
C2C2 C2C3 1.397(11) . ?
C2C2 H2C2 0.9400 . ?
C2C3 C2C4 1.353(13) . ?
C2C3 H2C3 0.9400 . ?
C2C4 C2C5 1.355(12) . ?
C2C4 H2C4 0.9400 . ?
C2C5 C2C6 1.375(11) . ?
C2C5 H2C5 0.9400 . ?
C2C6 H2C6 0.9400 . ?
C2D1 C2D6 1.393(10) . ?
C2D1 C2D2 1.400(9) . ?
C2D2 C2D3 1.387(10) . ?
C2D2 H2D2 0.9400 . ?
C2D3 C2D4 1.371(12) . ?
C2D3 H2D3 0.9400 . ?
C2D4 C2D5 1.364(11) . ?
C2D4 H2D4 0.9400 . ?
C2D5 C2D6 1.386(12) . ?
C2D5 H2D5 0.9400 . ?
C2D6 H2D6 0.9400 . ?
C3A1 C3A6 1.387(10) . ?
C3A1 C3A2 1.392(10) . ?
C3A2 C3A3 1.398(10) . ?
C3A2 H3A2 0.9400 . ?
C3A3 C3A4 1.377(11) . ?
C3A3 H3A3 0.9400 . ?
C3A4 C3A5 1.362(10) . ?
C3A4 H3A4 0.9400 . ?
C3A5 C3A6 1.388(10) . ?
C3A5 H3A5 0.9400 . ?
C3A6 H3A6 0.9400 . ?
C3B1 C3B2 1.395(9) . ?
C3B1 C3B6 1.416(10) . ?
C3B2 C3B3 1.382(10) . ?
C3B2 H3B2 0.9400 . ?
C3B3 C3B4 1.373(12) . ?
C3B3 H3B3 0.9400 . ?
C3B4 C3B5 1.364(12) . ?
C3B4 H3B4 0.9400 . ?
C3B5 C3B6 1.369(10) . ?
C3B5 H3B5 0.9400 . ?
C3B6 H3B6 0.9400 . ?
C3C1 C3C2 1.376(11) . ?
C3C1 C3C6 1.389(10) . ?
C3C2 C3C3 1.416(13) . ?
C3C2 H3C2 0.9400 . ?
C3C3 C3C4 1.358(13) . ?
C3C3 H3C3 0.9400 . ?
C3C4 C3C5 1.369(13) . ?
C3C4 H3C4 0.9400 . ?
C3C5 C3C6 1.379(12) . ?
C3C5 H3C5 0.9400 . ?
C3C6 H3C6 0.9400 . ?
C3D1 C3D6 1.382(10) . ?
C3D1 C3D2 1.391(11) . ?
C3D2 C3D3 1.365(10) . ?
C3D2 H3D2 0.9400 . ?
C3D3 C3D4 1.396(12) . ?
C3D3 H3D3 0.9400 . ?
C3D4 C3D5 1.358(12) . ?
C3D4 H3D4 0.9400 . ?
C3D5 C3D6 1.390(10) . ?
C3D5 H3D5 0.9400 . ?
C3D6 H3D6 0.9400 . ?
C4A1 C4A6 1.389(9) . ?
C4A1 C4A2 1.395(10) . ?
C4A2 C4A3 1.373(11) . ?
C4A2 H4A2 0.9400 . ?
C4A3 C4A4 1.366(10) . ?
C4A3 H4A3 0.9400 . ?
C4A4 C4A5 1.371(11) . ?
C4A4 H4A4 0.9400 . ?
C4A5 C4A6 1.378(11) . ?
C4A5 H4A5 0.9400 . ?
C4A6 H4A6 0.9400 . ?
C4B1 C4B2 1.375(10) . ?
C4B1 C4B6 1.383(9) . ?
C4B2 C4B3 1.385(10) . ?
C4B2 H4B2 0.9400 . ?
C4B3 C4B4 1.386(11) . ?
C4B3 H4B3 0.9400 . ?
C4B4 C4B5 1.378(12) . ?
C4B4 H4B4 0.9400 . ?
C4B5 C4B6 1.374(9) . ?
C4B5 H4B5 0.9400 . ?
C4B6 H4B6 0.9400 . ?
C4C1 C4C6 1.390(9) . ?
C4C1 C4C2 1.397(9) . ?
C4C2 C4C3 1.392(9) . ?
C4C2 H4C2 0.9400 . ?
C4C3 C4C4 1.373(10) . ?
C4C3 H4C3 0.9400 . ?
C4C4 C4C5 1.369(10) . ?
C4C4 H4C4 0.9400 . ?
C4C5 C4C6 1.364(9) . ?
C4C5 H4C5 0.9400 . ?
C4C6 H4C6 0.9400 . ?
C4D1 C4D6 1.375(9) . ?
C4D1 C4D2 1.403(9) . ?
C4D2 C4D3 1.355(10) . ?
C4D2 H4D2 0.9400 . ?
C4D3 C4D4 1.363(10) . ?
C4D3 H4D3 0.9400 . ?
C4D4 C4D5 1.398(10) . ?
C4D4 H4D4 0.9400 . ?
C4D5 C4D6 1.383(10) . ?
C4D5 H4D5 0.9400 . ?
C4D6 H4D6 0.9400 . ?
B11 B16 1.670(11) . ?
B11 B14 1.695(11) . ?
B11 B17 1.769(10) . ?
B11 B12 1.925(10) . ?
B11 B13 1.932(11) . ?
B12 B15 1.691(12) . ?
B12 B14 1.714(11) . ?
B12 B18 1.779(11) . ?
B12 B13 1.975(11) . ?
B12 H12 1.0689 . ?
B13 B15 1.707(11) . ?
B13 B16 1.708(9) . ?
B13 B19 1.777(10) . ?
B13 H13 1.1873 . ?
B14 B18 1.679(13) . ?
B14 B17 1.698(11) . ?
B14 H14 1.1282 . ?
B15 B18 1.692(12) . ?
B15 B19 1.724(10) . ?
B15 H15 1.1445 . ?
B16 B17 1.705(11) . ?
B16 B19 1.711(11) . ?
B16 H16 1.2505 . ?
B17 B18 1.968(11) . ?
B17 B19 1.975(11) . ?
B17 H17 1.1056 . ?
B18 B19 1.970(12) . ?
B18 H18 1.1600 . ?
B19 H19 1.1139 . ?
B21 B24 1.674(12) . ?
B21 B26 1.702(11) . ?
B21 B27 1.774(11) . ?
B21 B22 1.911(12) . ?
B21 B23 1.943(11) . ?
B22 B24 1.683(11) . ?
B22 B25 1.711(12) . ?
B22 B28 1.781(13) . ?
B22 B23 1.968(12) . ?
B22 H22 1.1486 . ?
B23 B25 1.706(14) . ?
B23 B26 1.709(11) . ?
B23 B29 1.789(12) . ?
B23 H23 1.0959 . ?
B24 B28 1.669(13) . ?
B24 B27 1.707(11) . ?
B24 H24 1.2822 . ?
B25 B29 1.705(12) . ?
B25 B28 1.706(12) . ?
B25 H25 1.2171 . ?
B26 B29 1.696(13) . ?
B26 B27 1.713(11) . ?
B26 H26 1.1064 . ?
B27 B28 1.943(12) . ?
B27 B29 1.945(11) . ?
B27 H27 1.1137 . ?
B28 B29 1.949(12) . ?
B28 H28 1.1094 . ?
B29 H29 1.0116 . ?
CA1 CA2 1.409(17) . ?
CA1 HA1A 0.9700 . ?
CA1 HA1B 0.9700 . ?
CA1 HA1C 0.9700 . ?
CA2 NA1 1.153(14) . ?
NB1 CB1 1.102(11) 2_457 ?
CB1 NB1 1.102(11) 2_447 ?
CB1 CB2 1.472(14) . ?
CB2 HB2A 0.9700 . ?
CB2 HB2B 0.9700 . ?
CB2 HB2C 0.9700 . ?
