#------------------------------------------------------------------------------
#$Date: 2018-09-01 18:15:07 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/93/4319391.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_4319391
loop_
_publ_author_name
'Peymann, Toralf'
'Knobler, Carolyn B.'
'Khan, Saeed I.'
'Hawthorne, M. Frederick'
_publ_section_title
;
 Dodecamethyl-closo-dodecaborate(2-)
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1291
_journal_page_last               1294
_journal_paper_doi               10.1021/ic0010398
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source
;
crystallized from methylene chloride/ethanol
;
_chemical_formula_sum            'C48 H66 B12 N P2'
_chemical_formula_weight         848.68
_chemical_name_systematic
; 
[Ph₃P=N=PPh₃]⁺ {[closo-B₁₂(CH₃)₁₂]^.^}⁻
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 122.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.660(29)
_cell_length_b                   9.342(8)
_cell_length_c                   18.693(15)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.1
_cell_measurement_theta_min      4.6
_cell_volume                     5121(7)
_computing_cell_refinement       'LEAST (UCLA crystallographic package)'
_computing_data_reduction        'REDUCE (UCLA crystallographic package)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Huber (Crystal Logic)'
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_radiation_detector       scintillation
_diffrn_radiation_detector_dtime 3.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed  tube'
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4900
_diffrn_reflns_reduction_process 'modified Lehmann-Larsen algorithm'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.118
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       plate
_exptl_crystal_F_000             1804
_exptl_crystal_preparation       fiber
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.183
_refine_ls_hydrogen_treatment
;
All hydrogen atoms in calculated positions with u value based on value
for attached atom.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.183
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_obs          0.0663
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0620P)²+9.4120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2096
_refine_ls_wR_factor_obs         0.1668
_reflns_number_observed          2489
_reflns_number_total             4900
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0010398_1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+9.4120P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+9.4120P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5120.3(74)
_cod_database_code               4319391
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P1 P 0.49845(3) 0.08965(11) 0.66736(6) 0.0453(3) Uani 1 d . .
N1 N 0.5000 0.1338(5) 0.7500 0.0507(12) Uani 1 d S .
C11 C 0.44624(12) 0.1484(4) 0.5750(2) 0.0486(10) Uani 1 d . .
C12 C 0.42524(14) 0.0714(5) 0.5001(3) 0.0626(12) Uani 1 d . .
H12 H 0.43786(14) -0.0143(5) 0.4968(3) 0.075 Uiso 1 calc R .
C13 C 0.3855(2) 0.1224(6) 0.4304(3) 0.0760(14) Uani 1 d . .
H13 H 0.3711(2) 0.0701(6) 0.3804(3) 0.091 Uiso 1 calc R .
C14 C 0.3671(2) 0.2491(6) 0.4346(3) 0.081(2) Uani 1 d . .
H14 H 0.3403(2) 0.2829(6) 0.3874(3) 0.098 Uiso 1 calc R .
C15 C 0.3880(2) 0.3263(6) 0.5079(3) 0.0810(15) Uani 1 d . .
H15 H 0.3755(2) 0.4131(6) 0.5102(3) 0.097 Uiso 1 calc R .
C16 C 0.42729(15) 0.2768(5) 0.5785(3) 0.0669(12) Uani 1 d . .
H16 H 0.44111(15) 0.3295(5) 0.6284(3) 0.080 Uiso 1 calc R .
C21 C 0.50300(13) -0.0993(4) 0.6555(2) 0.0492(10) Uani 1 d . .
C22 C 0.46794(14) -0.1898(5) 0.6435(3) 0.0628(12) Uani 1 d . .
H22 H 0.44203(14) -0.1511(5) 0.6391(3) 0.075 Uiso 1 calc R .
C23 C 0.4714(2) -0.3356(5) 0.6382(3) 0.0793(15) Uani 1 d . .
H23 H 0.4481(2) -0.3955(5) 0.6310(3) 0.095 Uiso 1 calc R .
C24 C 0.5094(2) -0.3922(5) 0.6434(3) 0.0826(15) Uani 1 d . .
H24 H 0.5116(2) -0.4907(5) 0.6393(3) 0.099 Uiso 1 calc R .
C25 C 0.5440(2) -0.3059(6) 0.6547(3) 0.0790(15) Uani 1 d . .
H25 H 0.5695(2) -0.3458(6) 0.6580(3) 0.095 Uiso 1 calc R .
C26 C 0.54135(15) -0.1590(5) 0.6613(3) 0.0633(12) Uani 1 d . .
H26 H 0.56511(15) -0.1005(5) 0.6696(3) 0.076 Uiso 1 calc R .
C31 C 0.54466(13) 0.1777(4) 0.6674(2) 0.0475(9) Uani 1 d . .
C32 C 0.58601(14) 0.1906(5) 0.7427(3) 0.0686(13) Uani 1 d . .
H32 H 0.58949(14) 0.1541(5) 0.7921(3) 0.082 Uiso 1 calc R .
C33 C 0.6225(2) 0.2574(6) 0.7454(4) 0.086(2) Uani 1 d . .
H33 H 0.6505(2) 0.2640(6) 0.7962(4) 0.104 Uiso 1 calc R .
C34 C 0.6171(2) 0.3132(6) 0.6735(4) 0.088(2) Uani 1 d . .
H34 H 0.6415(2) 0.3586(6) 0.6753(4) 0.106 Uiso 1 calc R .
C35 C 0.5762(2) 0.3029(6) 0.5988(4) 0.086(2) Uani 1 d . .
H35 H 0.5728(2) 0.3420(6) 0.5500(4) 0.103 Uiso 1 calc R .
C36 C 0.5396(2) 0.2348(5) 0.5949(3) 0.0658(12) Uani 1 d . .
H36 H 0.5119(2) 0.2275(5) 0.5436(3) 0.079 Uiso 1 calc R .
B1 B 0.2415(2) 0.0793(6) 0.0213(4) 0.0679(14) Uani 1 d . .
C1M C 0.2341(2) -0.0804(6) 0.0435(5) 0.114(2) Uani 1 d G .
H1M1 H 0.2621(2) -0.1149(6) 0.0915(5) 0.171 Uiso 1 calc R .
H1M2 H 0.2251(2) -0.1417(6) -0.0041(5) 0.171 Uiso 1 calc R .
H1M3 H 0.2107(2) -0.0801(6) 0.0563(5) 0.171 Uiso 1 calc R .
B2 B 0.2451(2) 0.1200(6) -0.0690(3) 0.0672(15) Uani 1 d . .
C2M C 0.2404(2) -0.0007(7) -0.1339(4) 0.115(2) Uani 1 d G .
H2M1 H 0.2185(2) -0.0709(7) -0.1404(4) 0.173 Uiso 1 calc R .
H2M2 H 0.2694(2) -0.0460(7) -0.1125(4) 0.173 Uiso 1 calc R .
H2M3 H 0.2304(2) 0.0424(7) -0.1877(4) 0.173 Uiso 1 calc R .
B3 B 0.1969(2) 0.1798(7) -0.0646(4) 0.0684(15) Uani 1 d . .
C3M C 0.1466(2) 0.1144(7) -0.1260(4) 0.113(2) Uani 1 d G .
H3M1 H 0.1276(2) 0.1843(7) -0.1679(4) 0.170 Uiso 1 calc R .
H3M2 H 0.1336(2) 0.0899(7) -0.0932(4) 0.170 Uiso 1 calc R .
H3M3 H 0.1485(2) 0.0302(7) -0.1534(4) 0.170 Uiso 1 calc R .
B4 B 0.2169(2) 0.2313(6) 0.0419(4) 0.0651(14) Uani 1 d . .
C4M C 0.1857(2) 0.2118(7) 0.0809(4) 0.103(2) Uani 1 d G .
H4M1 H 0.1974(2) 0.1347(7) 0.1211(4) 0.154 Uiso 1 calc R .
H4M2 H 0.1550(2) 0.1903(7) 0.0363(4) 0.154 Uiso 1 calc R .
H4M3 H 0.1860(2) 0.2987(7) 0.1086(4) 0.154 Uiso 1 calc R .
B5 B 0.2776(2) 0.2035(7) 0.1038(3) 0.071(2) Uani 1 d . .
C5M C 0.3037(2) 0.1579(9) 0.2014(3) 0.132(3) Uani 1 d G .
H5M1 H 0.2899(2) 0.2049(9) 0.2280(3) 0.198 Uiso 1 calc R .
H5M2 H 0.3352(2) 0.1854(9) 0.2292(3) 0.198 Uiso 1 calc R .
H5M3 H 0.3016(2) 0.0561(9) 0.2055(3) 0.198 Uiso 1 calc R .
B6 B 0.2947(2) 0.1352(6) 0.0357(4) 0.0658(15) Uani 1 d . .
C6M C 0.3367(2) 0.0254(7) 0.0687(4) 0.114(2) Uani 1 d G .
H6M1 H 0.3374(2) -0.0381(7) 0.1098(4) 0.172 Uiso 1 calc R .
H6M2 H 0.3648(2) 0.0780(7) 0.0941(4) 0.172 Uiso 1 calc R .
H6M3 H 0.3329(2) -0.0294(7) 0.0219(4) 0.172 Uiso 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'
P P 0.1023 0.0942 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
7 1 -1
2 0 -6
5 -1 1
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
N1 P1 C11 110.7(2) . . ?
N1 P1 C21 114.8(2) . . ?
C11 P1 C21 107.0(2) . . ?
N1 P1 C31 108.4(2) . . ?
C11 P1 C31 107.5(2) . . ?
C21 P1 C31 108.2(2) . . ?
P1 N1 P1 149.6(3) . 6_657 ?
C12 C11 C16 119.3(4) . . ?
C12 C11 P1 122.0(3) . . ?
C16 C11 P1 118.7(3) . . ?
C13 C12 C11 119.7(4) . . ?
C14 C13 C12 120.4(5) . . ?
C13 C14 C15 120.0(4) . . ?
C14 C15 C16 120.6(5) . . ?
C15 C16 C11 119.9(4) . . ?
C26 C21 C22 118.9(4) . . ?
C26 C21 P1 121.9(3) . . ?
C22 C21 P1 119.2(3) . . ?
C23 C22 C21 120.6(4) . . ?
C24 C23 C22 119.5(5) . . ?
C25 C24 C23 120.9(5) . . ?
C24 C25 C26 120.3(5) . . ?
C25 C26 C21 119.8(5) . . ?
C32 C31 C36 119.2(4) . . ?
C32 C31 P1 118.7(3) . . ?
C36 C31 P1 122.1(3) . . ?
C31 C32 C33 120.6(5) . . ?
C34 C33 C32 119.7(5) . . ?
C33 C34 C35 120.3(5) . . ?
C34 C35 C36 120.6(5) . . ?
C31 C36 C35 119.6(4) . . ?
C1M B1 B3 122.6(4) . . ?
C1M B1 B6 121.6(4) . . ?
B3 B1 B6 107.9(4) . . ?
C1M B1 B2 122.6(5) . . ?
B3 B1 B2 60.4(3) . . ?
B6 B1 B2 59.9(3) . . ?
C1M B1 B4 121.3(4) . . ?
B3 B1 B4 59.8(3) . . ?
B6 B1 B4 107.7(4) . . ?
B2 B1 B4 108.2(4) . . ?
C1M B1 B5 120.8(5) . . ?
B3 B1 B5 107.7(4) . . ?
B6 B1 B5 59.6(3) . . ?
B2 B1 B5 107.6(4) . . ?
B4 B1 B5 60.0(3) . . ?
C2M B2 B4 121.7(4) . 7 ?
C2M B2 B6 122.4(4) . . ?
B4 B2 B6 59.8(3) 7 . ?
C2M B2 B5 121.7(5) . 7 ?
B4 B2 B5 60.2(3) 7 7 ?
B6 B2 B5 107.6(4) . 7 ?
C2M B2 B1 122.2(5) . . ?
B4 B2 B1 107.9(4) 7 . ?
B6 B2 B1 60.0(3) . . ?
B5 B2 B1 107.3(4) 7 . ?
C2M B2 B3 121.9(4) . . ?
B4 B2 B3 107.8(4) 7 . ?
B6 B2 B3 107.3(4) . . ?
B5 B2 B3 59.6(3) 7 . ?
B1 B2 B3 59.5(3) . . ?
C3M B3 B1 121.9(5) . . ?
C3M B3 B4 121.6(4) . . ?
B1 B3 B4 60.4(3) . . ?
C3M B3 B5 121.5(5) . 7 ?
B1 B3 B5 108.0(3) . 7 ?
B4 B3 B5 108.0(4) . 7 ?
C3M B3 B6 121.3(4) . 7 ?
B1 B3 B6 108.3(4) . 7 ?
B4 B3 B6 60.0(3) . 7 ?
B5 B3 B6 59.9(3) 7 7 ?
C3M B3 B2 121.8(5) . . ?
B1 B3 B2 60.1(3) . . ?
B4 B3 B2 108.4(4) . . ?
B5 B3 B2 59.9(3) 7 . ?
B6 B3 B2 108.0(4) 7 . ?
C4M B4 B6 122.1(4) . 7 ?
C4M B4 B3 121.3(4) . . ?
B6 B4 B3 60.0(3) 7 . ?
C4M B4 B2 122.1(4) . 7 ?
B6 B4 B2 60.2(3) 7 7 ?
B3 B4 B2 108.3(4) . 7 ?
C4M B4 B1 121.2(4) . . ?
B6 B4 B1 107.8(4) 7 . ?
B3 B4 B1 59.8(3) . . ?
B2 B4 B1 108.2(4) 7 . ?
C4M B4 B5 122.1(4) . . ?
B6 B4 B5 107.7(4) 7 . ?
B3 B4 B5 107.6(4) . . ?
B2 B4 B5 60.0(3) 7 . ?
B1 B4 B5 59.9(3) . . ?
C5M B5 B6 121.1(5) . . ?
C5M B5 B3 121.8(5) . 7 ?
B6 B5 B3 60.0(3) . 7 ?
C5M B5 B2 121.9(5) . 7 ?
B6 B5 B2 108.6(4) . 7 ?
B3 B5 B2 60.5(3) 7 7 ?
C5M B5 B1 121.1(5) . . ?
B6 B5 B1 60.2(3) . . ?
B3 B5 B1 108.2(4) 7 . ?
B2 B5 B1 108.2(4) 7 . ?
C5M B5 B4 121.8(5) . . ?
B6 B5 B4 108.2(4) . . ?
B3 B5 B4 108.1(4) 7 . ?
B2 B5 B4 59.8(3) 7 . ?
B1 B5 B4 60.0(3) . . ?
C6M B6 B4 121.5(4) . 7 ?
C6M B6 B5 122.0(4) . . ?
B4 B6 B5 108.2(4) 7 . ?
C6M B6 B2 120.8(5) . . ?
B4 B6 B2 60.0(3) 7 . ?
B5 B6 B2 108.5(4) . . ?
C6M B6 B3 122.3(4) . 7 ?
B4 B6 B3 60.1(3) 7 7 ?
B5 B6 B3 60.1(3) . 7 ?
B2 B6 B3 108.2(4) . 7 ?
C6M B6 B1 121.2(4) . . ?
B4 B6 B1 108.2(4) 7 . ?
B5 B6 B1 60.3(3) . . ?
B2 B6 B1 60.2(3) . . ?
B3 B6 B1 108.3(4) 7 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.572(2) . ?
P1 C11 1.796(4) . ?
P1 C21 1.796(4) . ?
P1 C31 1.801(4) . ?
N1 P1 1.572(2) 6_657 ?
C11 C12 1.386(6) . ?
C11 C16 1.386(6) . ?
C12 C13 1.382(6) . ?
C13 C14 1.366(7) . ?
C14 C15 1.366(7) . ?
C15 C16 1.376(6) . ?
C21 C26 1.391(6) . ?
C21 C22 1.397(5) . ?
C22 C23 1.376(6) . ?
C23 C24 1.374(7) . ?
C24 C25 1.366(7) . ?
C25 C26 1.385(6) . ?
C31 C32 1.378(6) . ?
C31 C36 1.378(6) . ?
C32 C33 1.385(6) . ?
C33 C34 1.359(7) . ?
C34 C35 1.364(7) . ?
C35 C36 1.384(6) . ?
B1 C1M 1.605(8) . ?
B1 B3 1.789(8) . ?
B1 B6 1.795(7) . ?
B1 B2 1.800(8) . ?
B1 B4 1.799(8) . ?
B1 B5 1.797(8) . ?
B2 C2M 1.598(7) . ?
B2 B4 1.791(8) 7 ?
B2 B6 1.794(8) . ?
B2 B5 1.794(8) 7 ?
B2 B3 1.805(7) . ?
B3 C3M 1.613(7) . ?
B3 B4 1.789(8) . ?
B3 B5 1.788(8) 7 ?
B3 B6 1.787(8) 7 ?
B4 C4M 1.607(7) . ?
B4 B6 1.788(8) 7 ?
B4 B2 1.791(8) 7 ?
B4 B5 1.799(8) . ?
B5 C5M 1.603(7) . ?
B5 B6 1.785(8) . ?
B5 B3 1.788(8) 7 ?
B5 B2 1.794(8) 7 ?
B6 C6M 1.610(7) . ?
B6 B4 1.788(8) 7 ?
B6 B3 1.787(8) 7 ?
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
C11 P1 N1 P1 116.2(2) . . . 6_657 ?
C21 P1 N1 P1 -5.01(14) . . . 6_657 ?
C31 P1 N1 P1 -126.13(15) . . . 6_657 ?
N1 P1 C11 C12 -147.1(3) . . . . ?
C21 P1 C11 C12 -21.3(4) . . . . ?
C31 P1 C11 C12 94.7(4) . . . . ?
N1 P1 C11 C16 34.8(4) . . . . ?
C21 P1 C11 C16 160.6(3) . . . . ?
C31 P1 C11 C16 -83.4(4) . . . . ?
C16 C11 C12 C13 -0.9(6) . . . . ?
P1 C11 C12 C13 -179.0(3) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C13 C14 C15 C16 -0.8(8) . . . . ?
C14 C15 C16 C11 0.8(8) . . . . ?
C12 C11 C16 C15 0.1(7) . . . . ?
P1 C11 C16 C15 178.2(4) . . . . ?
N1 P1 C21 C26 -111.0(3) . . . . ?
C11 P1 C21 C26 125.8(3) . . . . ?
C31 P1 C21 C26 10.3(4) . . . . ?
N1 P1 C21 C22 66.3(3) . . . . ?
C11 P1 C21 C22 -56.9(4) . . . . ?
C31 P1 C21 C22 -172.4(3) . . . . ?
C26 C21 C22 C23 0.4(6) . . . . ?
P1 C21 C22 C23 -176.9(4) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
C23 C24 C25 C26 0.2(8) . . . . ?
C24 C25 C26 C21 -0.7(7) . . . . ?
C22 C21 C26 C25 0.4(6) . . . . ?
P1 C21 C26 C25 177.7(4) . . . . ?
N1 P1 C31 C32 38.6(4) . . . . ?
C11 P1 C31 C32 158.3(3) . . . . ?
C21 P1 C31 C32 -86.5(4) . . . . ?
N1 P1 C31 C36 -140.2(4) . . . . ?
C11 P1 C31 C36 -20.5(4) . . . . ?
C21 P1 C31 C36 94.7(4) . . . . ?
C36 C31 C32 C33 -1.3(7) . . . . ?
P1 C31 C32 C33 179.9(4) . . . . ?
C31 C32 C33 C34 1.3(8) . . . . ?
C32 C33 C34 C35 -0.4(9) . . . . ?
C33 C34 C35 C36 -0.4(9) . . . . ?
C32 C31 C36 C35 0.4(7) . . . . ?
P1 C31 C36 C35 179.2(4) . . . . ?
C34 C35 C36 C31 0.4(8) . . . . ?
C1M B1 B2 C2M 1.1(7) . . . . ?
B3 B1 B2 C2M -110.8(5) . . . . ?
B6 B1 B2 C2M 111.5(5) . . . . ?
B4 B1 B2 C2M -148.1(5) . . . . ?
B5 B1 B2 C2M 148.4(5) . . . . ?
C1M B1 B2 B4 -147.6(5) . . . 7 ?
B3 B1 B2 B4 100.5(4) . . . 7 ?
B6 B1 B2 B4 -37.2(4) . . . 7 ?
B4 B1 B2 B4 63.1(5) . . . 7 ?
B5 B1 B2 B4 -0.3(5) . . . 7 ?
C1M B1 B2 B6 -110.4(5) . . . . ?
B3 B1 B2 B6 137.7(4) . . . . ?
B6 B1 B2 B6 0.0 . . . . ?
B4 B1 B2 B6 100.4(4) . . . . ?
B5 B1 B2 B6 36.9(3) . . . . ?
C1M B1 B2 B5 148.9(5) . . . 7 ?
B3 B1 B2 B5 37.0(4) . . . 7 ?
B6 B1 B2 B5 -100.7(4) . . . 7 ?
B4 B1 B2 B5 -0.4(5) . . . 7 ?
B5 B1 B2 B5 -63.8(5) . . . 7 ?
C1M B1 B2 B3 111.9(5) . . . . ?
B3 B1 B2 B3 0.0 . . . . ?
B6 B1 B2 B3 -137.7(4) . . . . ?
B4 B1 B2 B3 -37.3(4) . . . . ?
B5 B1 B2 B3 -100.8(4) . . . . ?
C1M B1 B3 C3M -0.8(8) . . . . ?
B6 B1 B3 C3M 148.7(5) . . . . ?
B2 B1 B3 C3M 111.0(5) . . . . ?
B4 B1 B3 C3M -110.8(5) . . . . ?
B5 B1 B3 C3M -148.4(5) . . . . ?
C1M B1 B3 B4 110.0(5) . . . . ?
B6 B1 B3 B4 -100.5(4) . . . . ?
B2 B1 B3 B4 -138.2(4) . . . . ?
B4 B1 B3 B4 0.0 . . . . ?
B5 B1 B3 B4 -37.6(3) . . . . ?
C1M B1 B3 B5 -149.1(5) . . . 7 ?
B6 B1 B3 B5 0.4(5) . . . 7 ?
B2 B1 B3 B5 -37.3(4) . . . 7 ?
B4 B1 B3 B5 100.9(4) . . . 7 ?
B5 B1 B3 B5 63.3(5) . . . 7 ?
C1M B1 B3 B6 147.5(5) . . . 7 ?
B6 B1 B3 B6 -63.0(5) . . . 7 ?
B2 B1 B3 B6 -100.7(4) . . . 7 ?
B4 B1 B3 B6 37.5(3) . . . 7 ?
B5 B1 B3 B6 -0.1(5) . . . 7 ?
C1M B1 B3 B2 -111.8(6) . . . . ?
B6 B1 B3 B2 37.7(4) . . . . ?
B2 B1 B3 B2 0.0 . . . . ?
B4 B1 B3 B2 138.2(4) . . . . ?
B5 B1 B3 B2 100.6(4) . . . . ?
C2M B2 B3 C3M 0.0(8) . . . . ?
B4 B2 B3 C3M 148.1(5) 7 . . . ?
B6 B2 B3 C3M -148.8(5) . . . . ?
B5 B2 B3 C3M 110.6(6) 7 . . . ?
B1 B2 B3 C3M -111.2(6) . . . . ?
C2M B2 B3 B1 111.2(6) . . . . ?
B4 B2 B3 B1 -100.7(4) 7 . . . ?
B6 B2 B3 B1 -37.6(4) . . . . ?
B5 B2 B3 B1 -138.2(4) 7 . . . ?
B1 B2 B3 B1 0.0 . . . . ?
C2M B2 B3 B4 148.8(5) . . . . ?
B4 B2 B3 B4 -63.0(5) 7 . . . ?
B6 B2 B3 B4 0.1(5) . . . . ?
B5 B2 B3 B4 -100.6(4) 7 . . . ?
B1 B2 B3 B4 37.6(4) . . . . ?
C2M B2 B3 B5 -110.6(6) . . . 7 ?
B4 B2 B3 B5 37.6(4) 7 . . 7 ?
B6 B2 B3 B5 100.6(4) . . . 7 ?
B5 B2 B3 B5 0.0 7 . . 7 ?
B1 B2 B3 B5 138.2(4) . . . 7 ?
C2M B2 B3 B6 -147.7(5) . . . 7 ?
B4 B2 B3 B6 0.5(5) 7 . . 7 ?
B6 B2 B3 B6 63.6(5) . . . 7 ?
B5 B2 B3 B6 -37.1(4) 7 . . 7 ?
B1 B2 B3 B6 101.1(4) . . . 7 ?
C3M B3 B4 C4M 1.1(8) . . . . ?
B1 B3 B4 C4M -110.3(5) . . . . ?
B5 B3 B4 C4M 148.7(5) 7 . . . ?
B6 B3 B4 C4M 111.6(5) 7 . . . ?
B2 B3 B4 C4M -147.9(5) . . . . ?
C3M B3 B4 B6 -110.5(5) . . . 7 ?
B1 B3 B4 B6 138.1(4) . . . 7 ?
B5 B3 B4 B6 37.2(3) 7 . . 7 ?
B6 B3 B4 B6 0.0 7 . . 7 ?
B2 B3 B4 B6 100.6(4) . . . 7 ?
C3M B3 B4 B2 -147.7(5) . . . 7 ?
B1 B3 B4 B2 100.9(4) . . . 7 ?
B5 B3 B4 B2 0.0(5) 7 . . 7 ?
B6 B3 B4 B2 -37.2(3) 7 . . 7 ?
B2 B3 B4 B2 63.4(5) . . . 7 ?
C3M B3 B4 B1 111.4(6) . . . . ?
B1 B3 B4 B1 0.0 . . . . ?
B5 B3 B4 B1 -100.9(4) 7 . . . ?
B6 B3 B4 B1 -138.1(4) 7 . . . ?
B2 B3 B4 B1 -37.5(4) . . . . ?
C3M B3 B4 B5 148.9(5) . . . . ?
B1 B3 B4 B5 37.5(4) . . . . ?
B5 B3 B4 B5 -63.4(5) 7 . . . ?
B6 B3 B4 B5 -100.6(4) 7 . . . ?
B2 B3 B4 B5 0.0(5) . . . . ?
C1M B1 B4 C4M -1.6(8) . . . . ?
B3 B1 B4 C4M 110.5(5) . . . . ?
B6 B1 B4 C4M -148.6(5) . . . . ?
B2 B1 B4 C4M 148.1(5) . . . . ?
B5 B1 B4 C4M -111.6(5) . . . . ?
C1M B1 B4 B6 -149.5(5) . . . 7 ?
B3 B1 B4 B6 -37.4(3) . . . 7 ?
B6 B1 B4 B6 63.5(5) . . . 7 ?
B2 B1 B4 B6 0.2(5) . . . 7 ?
B5 B1 B4 B6 100.5(4) . . . 7 ?
C1M B1 B4 B3 -112.1(5) . . . . ?
B3 B1 B4 B3 0.0 . . . . ?
B6 B1 B4 B3 100.9(4) . . . . ?
B2 B1 B4 B3 37.6(4) . . . . ?
B5 B1 B4 B3 137.9(4) . . . . ?
C1M B1 B4 B2 146.9(5) . . . 7 ?
B3 B1 B4 B2 -101.0(4) . . . 7 ?
B6 B1 B4 B2 -0.1(5) . . . 7 ?
B2 B1 B4 B2 -63.4(5) . . . 7 ?
B5 B1 B4 B2 36.9(4) . . . 7 ?
C1M B1 B4 B5 110.0(6) . . . . ?
B3 B1 B4 B5 -137.9(4) . . . . ?
B6 B1 B4 B5 -37.0(4) . . . . ?
B2 B1 B4 B5 -100.3(4) . . . . ?
B5 B1 B4 B5 0.0 . . . . ?
C1M B1 B5 C5M 0.5(7) . . . . ?
B3 B1 B5 C5M 148.7(5) . . . . ?
B6 B1 B5 C5M -110.5(5) . . . . ?
B2 B1 B5 C5M -147.5(5) . . . . ?
B4 B1 B5 C5M 111.3(6) . . . . ?
C1M B1 B5 B6 110.9(5) . . . . ?
B3 B1 B5 B6 -100.8(4) . . . . ?
B6 B1 B5 B6 0.0 . . . . ?
B2 B1 B5 B6 -37.1(3) . . . . ?
B4 B1 B5 B6 -138.3(4) . . . . ?
C1M B1 B5 B3 148.3(4) . . . 7 ?
B3 B1 B5 B3 -63.4(5) . . . 7 ?
B6 B1 B5 B3 37.4(4) . . . 7 ?
B2 B1 B5 B3 0.3(5) . . . 7 ?
B4 B1 B5 B3 -100.9(4) . . . 7 ?
C1M B1 B5 B2 -147.6(4) . . . 7 ?
B3 B1 B5 B2 0.6(5) . . . 7 ?
B6 B1 B5 B2 101.4(4) . . . 7 ?
B2 B1 B5 B2 64.4(5) . . . 7 ?
B4 B1 B5 B2 -36.8(3) . . . 7 ?
C1M B1 B5 B4 -110.8(5) . . . . ?
B3 B1 B5 B4 37.5(3) . . . . ?
B6 B1 B5 B4 138.3(4) . . . . ?
B2 B1 B5 B4 101.2(4) . . . . ?
B4 B1 B5 B4 0.0 . . . . ?
C4M B4 B5 C5M -0.1(8) . . . . ?
B6 B4 B5 C5M 149.1(5) 7 . . . ?
B3 B4 B5 C5M -147.6(5) . . . . ?
B2 B4 B5 C5M 111.1(6) 7 . . . ?
B1 B4 B5 C5M -110.2(6) . . . . ?
C4M B4 B5 B6 147.5(5) . . . . ?
B6 B4 B5 B6 -63.3(5) 7 . . . ?
B3 B4 B5 B6 0.0(5) . . . . ?
B2 B4 B5 B6 -101.3(4) 7 . . . ?
B1 B4 B5 B6 37.4(4) . . . . ?
C4M B4 B5 B3 -148.9(5) . . . 7 ?
B6 B4 B5 B3 0.3(5) 7 . . 7 ?
B3 B4 B5 B3 63.5(5) . . . 7 ?
B2 B4 B5 B3 -37.8(4) 7 . . 7 ?
B1 B4 B5 B3 101.0(4) . . . 7 ?
C4M B4 B5 B2 -111.2(5) . . . 7 ?
B6 B4 B5 B2 38.1(4) 7 . . 7 ?
B3 B4 B5 B2 101.3(4) . . . 7 ?
B2 B4 B5 B2 0.0 7 . . 7 ?
B1 B4 B5 B2 138.8(4) . . . 7 ?
C4M B4 B5 B1 110.1(5) . . . . ?
B6 B4 B5 B1 -100.7(4) 7 . . . ?
B3 B4 B5 B1 -37.4(4) . . . . ?
B2 B4 B5 B1 -138.8(4) 7 . . . ?
B1 B4 B5 B1 0.0 . . . . ?
C5M B5 B6 C6M 0.2(8) . . . . ?
B3 B5 B6 C6M 111.5(5) 7 . . . ?
B2 B5 B6 C6M 149.0(5) 7 . . . ?
B1 B5 B6 C6M -110.3(5) . . . . ?
B4 B5 B6 C6M -147.6(5) . . . . ?
C5M B5 B6 B4 -148.5(5) . . . 7 ?
B3 B5 B6 B4 -37.3(3) 7 . . 7 ?
B2 B5 B6 B4 0.2(5) 7 . . 7 ?
B1 B5 B6 B4 101.0(4) . . . 7 ?
B4 B5 B6 B4 63.6(5) . . . 7 ?
C5M B5 B6 B2 147.9(5) . . . . ?
B3 B5 B6 B2 -100.8(4) 7 . . . ?
B2 B5 B6 B2 -63.3(5) 7 . . . ?
B1 B5 B6 B2 37.4(4) . . . . ?
B4 B5 B6 B2 0.0(5) . . . . ?
C5M B5 B6 B3 -111.2(6) . . . 7 ?
B3 B5 B6 B3 0.0 7 . . 7 ?
B2 B5 B6 B3 37.5(4) 7 . . 7 ?
B1 B5 B6 B3 138.3(4) . . . 7 ?
B4 B5 B6 B3 100.9(4) . . . 7 ?
C5M B5 B6 B1 110.5(6) . . . . ?
B3 B5 B6 B1 -138.3(4) 7 . . . ?
B2 B5 B6 B1 -100.7(4) 7 . . . ?
B1 B5 B6 B1 0.0 . . . . ?
B4 B5 B6 B1 -37.4(4) . . . . ?
C2M B2 B6 C6M -0.5(7) . . . . ?
B4 B2 B6 C6M -111.0(5) 7 . . . ?
B5 B2 B6 C6M -149.1(5) 7 . . . ?
B1 B2 B6 C6M 110.7(5) . . . . ?
B3 B2 B6 C6M 148.1(5) . . . . ?
C2M B2 B6 B4 110.5(5) . . . 7 ?
B4 B2 B6 B4 0.0 7 . . 7 ?
B5 B2 B6 B4 -38.1(4) 7 . . 7 ?
B1 B2 B6 B4 -138.3(4) . . . 7 ?
B3 B2 B6 B4 -100.9(4) . . . 7 ?
C2M B2 B6 B5 -148.7(5) . . . . ?
B4 B2 B6 B5 100.8(4) 7 . . . ?
B5 B2 B6 B5 62.7(5) 7 . . . ?
B1 B2 B6 B5 -37.5(4) . . . . ?
B3 B2 B6 B5 -0.1(5) . . . . ?
C2M B2 B6 B3 147.7(5) . . . 7 ?
B4 B2 B6 B3 37.2(3) 7 . . 7 ?
B5 B2 B6 B3 -0.9(5) 7 . . 7 ?
B1 B2 B6 B3 -101.1(4) . . . 7 ?
B3 B2 B6 B3 -63.7(5) . . . 7 ?
C2M B2 B6 B1 -111.2(6) . . . . ?
B4 B2 B6 B1 138.3(4) 7 . . . ?
B5 B2 B6 B1 100.2(4) 7 . . . ?
B1 B2 B6 B1 0.0 . . . . ?
B3 B2 B6 B1 37.4(4) . . . . ?
C1M B1 B6 C6M 1.9(8) . . . . ?
B3 B1 B6 C6M -148.0(5) . . . . ?
B2 B1 B6 C6M -110.0(6) . . . . ?
B4 B1 B6 C6M 148.8(5) . . . . ?
B5 B1 B6 C6M 111.6(6) . . . . ?
C1M B1 B6 B4 149.3(5) . . . 7 ?
B3 B1 B6 B4 -0.6(5) . . . 7 ?
B2 B1 B6 B4 37.4(4) . . . 7 ?
B4 B1 B6 B4 -63.8(5) . . . 7 ?
B5 B1 B6 B4 -101.0(4) . . . 7 ?
C1M B1 B6 B5 -109.7(6) . . . . ?
B3 B1 B6 B5 100.4(4) . . . . ?
B2 B1 B6 B5 138.4(4) . . . . ?
B4 B1 B6 B5 37.2(4) . . . . ?
B5 B1 B6 B5 0.0 . . . . ?
C1M B1 B6 B2 112.0(6) . . . . ?
B3 B1 B6 B2 -38.0(4) . . . . ?
B2 B1 B6 B2 0.0 . . . . ?
B4 B1 B6 B2 -101.1(4) . . . . ?
B5 B1 B6 B2 -138.4(4) . . . . ?
C1M B1 B6 B3 -147.1(5) . . . 7 ?
B3 B1 B6 B3 63.0(5) . . . 7 ?
B2 B1 B6 B3 101.0(4) . . . 7 ?
B4 B1 B6 B3 -0.2(5) . . . 7 ?
B5 B1 B6 B3 -37.4(4) . . . 7 ?
