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#$Date: 2023-05-05 03:17:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131235.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_7131235
loop_
_publ_author_name
'Baird, Samuel R.'
'Hupf, Emanuel'
'Watson, Ian C.'
'Ferguson, Michael J.'
'Rivard, Eric'
_publ_section_title
;
 An indium(I) tetramer bound by anionic N-heterocyclic olefins: ambiphilic
 reactivity, transmetallation and a rare indium-imide.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2903
_journal_page_last               2906
_journal_paper_doi               10.1039/d2cc07006e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C36 H53 B N2 O2'
_chemical_formula_sum            'C36 H53 B N2 O2'
_chemical_formula_weight         556.61
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8769(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2848(3)
_cell_length_b                   15.2957(3)
_cell_length_c                   16.2903(4)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.14
_cell_measurement_theta_min      3.33
_cell_volume                     3308.42(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70416
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.276
_diffrn_reflns_theta_min         3.328
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00105(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0433
_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)+(0.0595P)²+0.8852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5245
_reflns_number_total             6473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc07006e3.cif
_cod_data_source_block           riv2176
_cod_depositor_comments
'Adding full bibliography for 7131233--7131238.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131235
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.72187(8) 0.33120(7) 0.37933(7) 0.0367(3) Uani 1 1 d . . . . .
O2 O 0.82574(8) 0.39951(7) 0.29108(7) 0.0412(3) Uani 1 1 d . . . . .
N1 N 0.71291(8) 0.59868(7) 0.23777(7) 0.0266(2) Uani 1 1 d . . . . .
N2 N 0.55486(8) 0.59834(7) 0.27019(7) 0.0263(2) Uani 1 1 d . . . . .
C1 C 0.64262(9) 0.54947(9) 0.27830(8) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.67024(10) 0.67813(9) 0.20934(8) 0.0282(3) Uani 1 1 d . . . . .
C3 C 0.57231(10) 0.67778(9) 0.22910(8) 0.0282(3) Uani 1 1 d . . . . .
C4 C 0.65184(10) 0.47130(9) 0.31963(8) 0.0273(3) Uani 1 1 d . . . . .
H4 H 0.593456 0.456511 0.348792 0.033 Uiso 1 1 calc R U . . .
C5 C 0.73080(11) 0.74479(10) 0.16724(10) 0.0367(3) Uani 1 1 d . . . . .
H5A H 0.787427 0.762827 0.203416 0.044 Uiso 1 1 calc R U . . .
H5B H 0.688504 0.795654 0.153872 0.044 Uiso 1 1 calc R U . . .
H5C H 0.756526 0.719992 0.116574 0.044 Uiso 1 1 calc R U . . .
C6 C 0.49126(11) 0.74250(10) 0.21291(9) 0.0356(3) Uani 1 1 d . . . . .
H6A H 0.436556 0.715144 0.180288 0.043 Uiso 1 1 calc R U . . .
H6B H 0.518143 0.792155 0.182566 0.043 Uiso 1 1 calc R U . . .
H6C H 0.465422 0.763048 0.265166 0.043 Uiso 1 1 calc R U . . .
C11 C 0.81889(10) 0.58125(9) 0.23942(8) 0.0270(3) Uani 1 1 d . . . . .
C12 C 0.87582(11) 0.60007(9) 0.31083(9) 0.0318(3) Uani 1 1 d . . . . .
C13 C 0.97844(11) 0.58058(11) 0.31110(10) 0.0377(3) Uani 1 1 d . . . . .
H13 H 1.019183 0.591781 0.358962 0.045 Uiso 1 1 calc R U . . .
C14 C 1.02133(11) 0.54527(11) 0.24274(11) 0.0391(4) Uani 1 1 d . . . . .
H14 H 1.091031 0.531257 0.244433 0.047 Uiso 1 1 calc R U . . .
C15 C 0.96420(11) 0.52996(10) 0.17168(10) 0.0355(3) Uani 1 1 d . . . . .
H15 H 0.995539 0.507090 0.124684 0.043 Uiso 1 1 calc R U . . .
C16 C 0.86121(10) 0.54767(9) 0.16817(9) 0.0293(3) Uani 1 1 d . . . . .
C17 C 0.82972(12) 0.64194(11) 0.38560(9) 0.0384(3) Uani 1 1 d . . . . .
H17 H 0.755214 0.644904 0.375105 0.046 Uiso 1 1 calc R U . . .
C18 C 0.84893(16) 0.58780(13) 0.46312(11) 0.0539(5) Uani 1 1 d . . . . .
H18A H 0.818201 0.616803 0.509738 0.065 Uiso 1 1 calc R U . . .
H18B H 0.819288 0.529577 0.455524 0.065 Uiso 1 1 calc R U . . .
H18C H 0.921650 0.582231 0.473933 0.065 Uiso 1 1 calc R U . . .
C19 C 0.86822(16) 0.73569(12) 0.39799(12) 0.0530(5) Uani 1 1 d . . . . .
H19A H 0.837588 0.761250 0.446362 0.064 Uiso 1 1 calc R U . . .
H19B H 0.941635 0.734964 0.406133 0.064 Uiso 1 1 calc R U . . .
H19C H 0.850047 0.770768 0.349392 0.064 Uiso 1 1 calc R U . . .
C20 C 0.79602(11) 0.52953(10) 0.09149(9) 0.0337(3) Uani 1 1 d . . . . .
H20 H 0.745041 0.577498 0.086535 0.040 Uiso 1 1 calc R U . . .
C21 C 0.73847(14) 0.44361(12) 0.09820(10) 0.0456(4) Uani 1 1 d . . . . .
H21A H 0.697459 0.434143 0.047881 0.055 Uiso 1 1 calc R U . . .
H21B H 0.786365 0.395304 0.105661 0.055 Uiso 1 1 calc R U . . .
H21C H 0.694629 0.446195 0.145363 0.055 Uiso 1 1 calc R U . . .
C22 C 0.85557(14) 0.52982(13) 0.01281(10) 0.0483(4) Uani 1 1 d . . . . .
H22A H 0.809971 0.517835 -0.034359 0.058 Uiso 1 1 calc R U . . .
H22B H 0.887096 0.587164 0.005933 0.058 Uiso 1 1 calc R U . . .
H22C H 0.907838 0.484639 0.016383 0.058 Uiso 1 1 calc R U . . .
C31 C 0.46034(10) 0.57359(9) 0.30334(8) 0.0271(3) Uani 1 1 d . . . . .
C32 C 0.43253(10) 0.61154(9) 0.37776(9) 0.0303(3) Uani 1 1 d . . . . .
C33 C 0.33933(11) 0.58818(11) 0.40854(9) 0.0364(3) Uani 1 1 d . . . . .
H33 H 0.318906 0.612063 0.459191 0.044 Uiso 1 1 calc R U . . .
C34 C 0.27673(11) 0.53086(11) 0.36617(10) 0.0380(3) Uani 1 1 d . . . . .
H34 H 0.212784 0.516928 0.387112 0.046 Uiso 1 1 calc R U . . .
C35 C 0.30616(11) 0.49331(10) 0.29328(10) 0.0349(3) Uani 1 1 d . . . . .
H35 H 0.262361 0.453266 0.265409 0.042 Uiso 1 1 calc R U . . .
C36 C 0.39882(10) 0.51326(9) 0.26015(8) 0.0289(3) Uani 1 1 d . . . . .
C37 C 0.50249(12) 0.67203(10) 0.42667(9) 0.0362(3) Uani 1 1 d . . . . .
H37 H 0.552797 0.695951 0.388231 0.043 Uiso 1 1 calc R U . . .
C38 C 0.56025(15) 0.62023(13) 0.49343(11) 0.0514(4) Uani 1 1 d . . . . .
H38A H 0.605208 0.659675 0.524706 0.062 Uiso 1 1 calc R U . . .
H38B H 0.512419 0.593480 0.530469 0.062 Uiso 1 1 calc R U . . .
H38C H 0.600102 0.574374 0.467838 0.062 Uiso 1 1 calc R U . . .
C39 C 0.44706(15) 0.74949(12) 0.46381(12) 0.0539(5) Uani 1 1 d . . . . .
H39A H 0.495311 0.786391 0.494630 0.065 Uiso 1 1 calc R U . . .
H39B H 0.414336 0.783858 0.419741 0.065 Uiso 1 1 calc R U . . .
H39C H 0.396031 0.727827 0.500863 0.065 Uiso 1 1 calc R U . . .
C40 C 0.43344(11) 0.46934(10) 0.18172(9) 0.0336(3) Uani 1 1 d . . . . .
H40 H 0.502811 0.446154 0.193433 0.040 Uiso 1 1 calc R U . . .
C41 C 0.36726(13) 0.39190(11) 0.15497(11) 0.0438(4) Uani 1 1 d . . . . .
H41A H 0.392973 0.366452 0.104578 0.053 Uiso 1 1 calc R U . . .
H41B H 0.368477 0.347621 0.198473 0.053 Uiso 1 1 calc R U . . .
H41C H 0.297950 0.412019 0.144722 0.053 Uiso 1 1 calc R U . . .
C42 C 0.43985(15) 0.53263(12) 0.10951(10) 0.0480(4) Uani 1 1 d . . . . .
H42A H 0.462320 0.501028 0.061086 0.058 Uiso 1 1 calc R U . . .
H42B H 0.373341 0.558208 0.097550 0.058 Uiso 1 1 calc R U . . .
H42C H 0.487999 0.579241 0.123574 0.058 Uiso 1 1 calc R U . . .
C51 C 0.81596(11) 0.28292(11) 0.38295(10) 0.0399(4) Uani 1 1 d . . . . .
C52 C 0.86554(13) 0.31173(11) 0.30292(11) 0.0433(4) Uani 1 1 d . . . . .
C53 C 0.87428(17) 0.31295(17) 0.46005(13) 0.0698(6) Uani 1 1 d . . . . .
H53A H 0.938571 0.281634 0.464620 0.084 Uiso 1 1 calc R U . . .
H53B H 0.886996 0.375936 0.456643 0.084 Uiso 1 1 calc R U . . .
H53C H 0.834740 0.300583 0.508452 0.084 Uiso 1 1 calc R U . . .
C54 C 0.79413(15) 0.18675(12) 0.38949(15) 0.0591(5) Uani 1 1 d . . . . .
H54A H 0.857642 0.154115 0.391928 0.071 Uiso 1 1 calc R U . . .
H54B H 0.756999 0.175541 0.439409 0.071 Uiso 1 1 calc R U . . .
H54C H 0.753527 0.167908 0.341381 0.071 Uiso 1 1 calc R U . . .
C55 C 0.82854(19) 0.25695(14) 0.22915(13) 0.0649(6) Uani 1 1 d . . . . .
H55A H 0.854022 0.197077 0.235036 0.078 Uiso 1 1 calc R U . . .
H55B H 0.754742 0.256098 0.226754 0.078 Uiso 1 1 calc R U . . .
H55C H 0.853202 0.282658 0.178506 0.078 Uiso 1 1 calc R U . . .
C56 C 0.97859(14) 0.31498(14) 0.30568(17) 0.0704(7) Uani 1 1 d . . . . .
H56A H 1.005488 0.255817 0.313660 0.084 Uiso 1 1 calc R U . . .
H56B H 1.002111 0.338864 0.253881 0.084 Uiso 1 1 calc R U . . .
H56C H 1.001937 0.352372 0.351292 0.084 Uiso 1 1 calc R U . . .
B1 B 0.73461(12) 0.40372(11) 0.32881(10) 0.0290(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
B1 O1 C51 107.92(11) . . ?
B1 O2 C52 107.78(12) . . ?
C1 N1 C2 110.77(11) . . ?
C1 N1 C11 124.61(11) . . ?
C2 N1 C11 123.37(11) . . ?
C1 N2 C3 111.02(11) . . ?
C1 N2 C31 124.43(11) . . ?
C3 N2 C31 124.46(11) . . ?
C4 C1 N1 130.97(12) . . ?
C4 C1 N2 125.16(12) . . ?
N1 C1 N2 103.86(11) . . ?
C3 C2 N1 107.33(12) . . ?
C3 C2 C5 130.94(13) . . ?
N1 C2 C5 121.73(12) . . ?
C2 C3 N2 106.92(12) . . ?
C2 C3 C6 130.99(13) . . ?
N2 C3 C6 122.08(12) . . ?
C1 C4 B1 134.02(12) . . ?
C12 C11 C16 122.93(13) . . ?
C12 C11 N1 118.84(12) . . ?
C16 C11 N1 118.21(12) . . ?
C13 C12 C11 117.45(13) . . ?
C13 C12 C17 120.39(14) . . ?
C11 C12 C17 122.15(13) . . ?
C14 C13 C12 120.74(14) . . ?
C13 C14 C15 120.85(14) . . ?
C14 C15 C16 120.81(14) . . ?
C15 C16 C11 117.15(13) . . ?
C15 C16 C20 121.97(13) . . ?
C11 C16 C20 120.86(12) . . ?
C12 C17 C18 111.93(14) . . ?
C12 C17 C19 110.94(13) . . ?
C18 C17 C19 110.66(14) . . ?
C16 C20 C21 111.79(12) . . ?
C16 C20 C22 113.05(13) . . ?
C21 C20 C22 109.69(14) . . ?
C32 C31 C36 122.57(12) . . ?
C32 C31 N2 118.31(12) . . ?
C36 C31 N2 119.12(12) . . ?
C33 C32 C31 117.72(13) . . ?
C33 C32 C37 120.12(13) . . ?
C31 C32 C37 122.07(12) . . ?
C34 C33 C32 120.68(14) . . ?
C33 C34 C35 120.66(14) . . ?
C34 C35 C36 121.20(14) . . ?
C35 C36 C31 117.14(13) . . ?
C35 C36 C40 121.42(13) . . ?
C31 C36 C40 121.41(12) . . ?
C32 C37 C39 112.65(14) . . ?
C32 C37 C38 109.95(13) . . ?
C39 C37 C38 110.87(14) . . ?
C36 C40 C42 113.02(13) . . ?
C36 C40 C41 113.13(13) . . ?
C42 C40 C41 108.49(13) . . ?
O1 C51 C54 109.44(14) . . ?
O1 C51 C53 107.08(14) . . ?
C54 C51 C53 109.29(17) . . ?
O1 C51 C52 102.19(12) . . ?
C54 C51 C52 115.31(15) . . ?
C53 C51 C52 112.97(17) . . ?
O2 C52 C56 109.42(14) . . ?
O2 C52 C55 107.15(14) . . ?
C56 C52 C55 109.65(17) . . ?
O2 C52 C51 102.25(12) . . ?
C56 C52 C51 115.98(16) . . ?
C55 C52 C51 111.79(16) . . ?
O2 B1 O1 110.59(13) . . ?
O2 B1 C4 129.39(13) . . ?
O1 B1 C4 119.98(13) . . ?
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
O1 B1 1.3948(19) . ?
O1 C51 1.4513(17) . ?
O2 B1 1.3770(19) . ?
O2 C52 1.4536(18) . ?
N1 C1 1.3838(17) . ?
N1 C2 1.4125(17) . ?
N1 C11 1.4324(17) . ?
N2 C1 1.3875(16) . ?
N2 C3 1.4102(17) . ?
N2 C31 1.4339(16) . ?
C1 C4 1.3757(19) . ?
C2 C3 1.3504(19) . ?
C2 C5 1.4810(19) . ?
C3 C6 1.4798(19) . ?
C4 B1 1.513(2) . ?
C11 C12 1.397(2) . ?
C11 C16 1.4035(19) . ?
C12 C13 1.395(2) . ?
C12 C17 1.522(2) . ?
C13 C14 1.378(2) . ?
C14 C15 1.383(2) . ?
C15 C16 1.394(2) . ?
C16 C20 1.522(2) . ?
C17 C18 1.525(2) . ?
C17 C19 1.534(2) . ?
C20 C21 1.526(2) . ?
C20 C22 1.528(2) . ?
C31 C32 1.4045(19) . ?
C31 C36 1.406(2) . ?
C32 C33 1.397(2) . ?
C32 C37 1.519(2) . ?
C33 C34 1.378(2) . ?
C34 C35 1.387(2) . ?
C35 C36 1.394(2) . ?
C36 C40 1.5276(19) . ?
C37 C39 1.530(2) . ?
C37 C38 1.531(2) . ?
C40 C42 1.528(2) . ?
C40 C41 1.530(2) . ?
C51 C54 1.504(2) . ?
C51 C53 1.525(3) . ?
C51 C52 1.544(2) . ?
C52 C56 1.502(2) . ?
C52 C55 1.533(3) . ?
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
C2 N1 C1 C4 -175.70(14) . . . . ?
C11 N1 C1 C4 -8.2(2) . . . . ?
C2 N1 C1 N2 3.07(14) . . . . ?
C11 N1 C1 N2 170.60(12) . . . . ?
C3 N2 C1 C4 176.03(13) . . . . ?
C31 N2 C1 C4 -0.7(2) . . . . ?
C3 N2 C1 N1 -2.84(14) . . . . ?
C31 N2 C1 N1 -179.53(12) . . . . ?
C1 N1 C2 C3 -2.24(15) . . . . ?
C11 N1 C2 C3 -169.95(12) . . . . ?
C1 N1 C2 C5 177.10(13) . . . . ?
C11 N1 C2 C5 9.4(2) . . . . ?
N1 C2 C3 N2 0.38(15) . . . . ?
C5 C2 C3 N2 -178.87(14) . . . . ?
N1 C2 C3 C6 -178.34(14) . . . . ?
C5 C2 C3 C6 2.4(3) . . . . ?
C1 N2 C3 C2 1.58(15) . . . . ?
C31 N2 C3 C2 178.27(12) . . . . ?
C1 N2 C3 C6 -179.56(13) . . . . ?
C31 N2 C3 C6 -2.9(2) . . . . ?
N1 C1 C4 B1 -8.9(3) . . . . ?
N2 C1 C4 B1 172.55(14) . . . . ?
C1 N1 C11 C12 -73.58(17) . . . . ?
C2 N1 C11 C12 92.42(16) . . . . ?
C1 N1 C11 C16 107.81(15) . . . . ?
C2 N1 C11 C16 -86.18(16) . . . . ?
C16 C11 C12 C13 -2.8(2) . . . . ?
N1 C11 C12 C13 178.64(13) . . . . ?
C16 C11 C12 C17 175.96(14) . . . . ?
N1 C11 C12 C17 -2.6(2) . . . . ?
C11 C12 C13 C14 0.9(2) . . . . ?
C17 C12 C13 C14 -177.91(15) . . . . ?
C12 C13 C14 C15 1.3(2) . . . . ?
C13 C14 C15 C16 -1.8(2) . . . . ?
C14 C15 C16 C11 -0.1(2) . . . . ?
C14 C15 C16 C20 -178.56(14) . . . . ?
C12 C11 C16 C15 2.4(2) . . . . ?
N1 C11 C16 C15 -179.03(12) . . . . ?
C12 C11 C16 C20 -179.09(13) . . . . ?
N1 C11 C16 C20 -0.54(19) . . . . ?
C13 C12 C17 C18 -56.2(2) . . . . ?
C11 C12 C17 C18 125.01(16) . . . . ?
C13 C12 C17 C19 67.90(19) . . . . ?
C11 C12 C17 C19 -110.84(17) . . . . ?
C15 C16 C20 C21 99.24(17) . . . . ?
C11 C16 C20 C21 -79.18(17) . . . . ?
C15 C16 C20 C22 -25.1(2) . . . . ?
C11 C16 C20 C22 156.46(14) . . . . ?
C1 N2 C31 C32 99.21(16) . . . . ?
C3 N2 C31 C32 -77.04(17) . . . . ?
C1 N2 C31 C36 -81.36(17) . . . . ?
C3 N2 C31 C36 102.38(16) . . . . ?
C36 C31 C32 C33 -0.7(2) . . . . ?
N2 C31 C32 C33 178.74(12) . . . . ?
C36 C31 C32 C37 175.92(13) . . . . ?
N2 C31 C32 C37 -4.7(2) . . . . ?
C31 C32 C33 C34 -1.0(2) . . . . ?
C37 C32 C33 C34 -177.64(14) . . . . ?
C32 C33 C34 C35 1.8(2) . . . . ?
C33 C34 C35 C36 -1.0(2) . . . . ?
C34 C35 C36 C31 -0.6(2) . . . . ?
C34 C35 C36 C40 177.50(14) . . . . ?
C32 C31 C36 C35 1.5(2) . . . . ?
N2 C31 C36 C35 -177.93(12) . . . . ?
C32 C31 C36 C40 -176.69(13) . . . . ?
N2 C31 C36 C40 3.91(19) . . . . ?
C33 C32 C37 C39 -43.3(2) . . . . ?
C31 C32 C37 C39 140.16(15) . . . . ?
C33 C32 C37 C38 80.87(18) . . . . ?
C31 C32 C37 C38 -95.63(16) . . . . ?
C35 C36 C40 C42 112.85(16) . . . . ?
C31 C36 C40 C42 -69.07(18) . . . . ?
C35 C36 C40 C41 -10.9(2) . . . . ?
C31 C36 C40 C41 167.12(13) . . . . ?
B1 O1 C51 C54 -146.10(15) . . . . ?
B1 O1 C51 C53 95.55(17) . . . . ?
B1 O1 C51 C52 -23.40(16) . . . . ?
B1 O2 C52 C56 -149.84(16) . . . . ?
B1 O2 C52 C55 91.35(16) . . . . ?
B1 O2 C52 C51 -26.34(17) . . . . ?
O1 C51 C52 O2 29.74(16) . . . . ?
C54 C51 C52 O2 148.36(15) . . . . ?
C53 C51 C52 O2 -84.97(17) . . . . ?
O1 C51 C52 C56 148.71(16) . . . . ?
C54 C51 C52 C56 -92.7(2) . . . . ?
C53 C51 C52 C56 34.0(2) . . . . ?
O1 C51 C52 C55 -84.58(16) . . . . ?
C54 C51 C52 C55 34.0(2) . . . . ?
C53 C51 C52 C55 160.71(15) . . . . ?
C52 O2 B1 O1 12.72(17) . . . . ?
C52 O2 B1 C4 -164.88(16) . . . . ?
C51 O1 B1 O2 7.84(17) . . . . ?
C51 O1 B1 C4 -174.29(13) . . . . ?
C1 C4 B1 O2 -5.4(3) . . . . ?
C1 C4 B1 O1 177.17(15) . . . . ?
