#------------------------------------------------------------------------------
#$Date: 2026-05-08 00:59:50 +0200 (Fri, 08 May 2026) $
#$Revision: 305896 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/10/7721006.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_7721006
loop_
_publ_author_name
'Amrutha, P. R.'
'KUNDU, GARGI'
'GANESH, VEMURI LAKSHMI'
'Gonnade, Rajesh G.'
'Gopakumar, Gopinadhanpillai'
'Sen, Sakya Singha'
_publ_section_title
;
 Reactions of saturated NHC•boranes with electron deficient alkyne
 and alkene. Borirane formation, their reactivities, and coupling of
 tetracyanoethylene
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00852F
_journal_year                    2026
_chemical_formula_moiety         'C34 H49 B N2 O4'
_chemical_formula_sum            'C34 H49 B N2 O4'
_chemical_formula_weight         560.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-09-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-07 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2979(8)
_cell_length_b                   17.8752(8)
_cell_length_c                   19.8239(8)
_cell_measurement_reflns_used    232105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.5
_cell_volume                     6484.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            331220
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.500
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.1512
_exptl_absorpt_correction_T_min  0.0971
_exptl_absorpt_correction_type   multi-scan
_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            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0041(4)
_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   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0425
_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)+(0.0447P)²+4.3315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5293
_reflns_number_total             6362
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00852f2.cif
_cod_data_source_block           mo_BM_001_0ma_a
_cod_database_code               7721006
_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_max   0.996
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Others
 Fixed Sof: C3(0.5) H3A(0.5) H3B(0.5) C3A(0.5) H3C(0.5) H3D(0.5)
2.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C23(H23), C26(H26), C29(H29), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C3A(H3C,H3D), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C19(H19), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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_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 0.53449(7) 0.32637(6) 0.14811(6) 0.0322(3) Uani 1 1 d . . . . .
O2 O 0.43104(7) 0.39266(8) 0.13525(6) 0.0390(3) Uani 1 1 d . . . . .
O3 O 0.42424(6) 0.29288(6) 0.38490(6) 0.0283(3) Uani 1 1 d . . . . .
O4 O 0.40696(6) 0.41560(6) 0.36479(6) 0.0308(3) Uani 1 1 d . . . . .
N1 N 0.66152(6) 0.29774(7) 0.28395(6) 0.0210(3) Uani 1 1 d . . . . .
N2 N 0.68645(6) 0.41717(7) 0.24736(6) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.63808(8) 0.36753(8) 0.27165(7) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.73748(8) 0.27332(9) 0.27199(10) 0.0325(4) Uani 1 1 d . . . . .
H2A H 0.750983 0.235034 0.305862 0.039 Uiso 1 1 calc R U . A 1
H2B H 0.740992 0.250109 0.226767 0.039 Uiso 1 1 calc R U . A 1
C3 C 0.78843(16) 0.33560(18) 0.27616(17) 0.0251(6) Uani 0.5 1 d . . P B 1
H3A H 0.836747 0.319108 0.259325 0.030 Uiso 0.5 1 calc R U P B 1
H3B H 0.794265 0.350194 0.324037 0.030 Uiso 0.5 1 calc R U P B 1
C3A C 0.77680(17) 0.32248(17) 0.22425(19) 0.0291(7) Uani 0.5 1 d . . P B 2
H3C H 0.829802 0.311800 0.227033 0.035 Uiso 0.5 1 calc R U P B 2
H3D H 0.760553 0.310983 0.177758 0.035 Uiso 0.5 1 calc R U P B 2
C4 C 0.76481(8) 0.40062(9) 0.23756(10) 0.0310(4) Uani 1 1 d . . . . .
H4A H 0.774138 0.391533 0.189054 0.037 Uiso 1 1 calc R U . B 1
H4B H 0.794002 0.444640 0.251420 0.037 Uiso 1 1 calc R U . B 1
C5 C 0.66624(7) 0.49418(8) 0.23414(7) 0.0192(3) Uani 1 1 d . . . . .
C6 C 0.66695(8) 0.54569(8) 0.28765(7) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.68989(8) 0.52443(9) 0.35895(7) 0.0245(3) Uani 1 1 d . . . . .
H7 H 0.687156 0.468717 0.362796 0.029 Uiso 1 1 calc R U . . .
C8 C 0.63996(10) 0.55783(10) 0.41303(8) 0.0323(4) Uani 1 1 d . . . . .
H8A H 0.589058 0.544956 0.402971 0.048 Uiso 1 1 calc R U . . .
H8B H 0.645475 0.612365 0.413493 0.048 Uiso 1 1 calc R U . . .
H8C H 0.653375 0.537580 0.457270 0.048 Uiso 1 1 calc R U . . .
C9 C 0.76963(9) 0.54773(11) 0.37128(9) 0.0367(4) Uani 1 1 d . . . . .
H9A H 0.800953 0.525415 0.336602 0.055 Uiso 1 1 calc R U . . .
H9B H 0.785204 0.530286 0.415889 0.055 Uiso 1 1 calc R U . . .
H9C H 0.773568 0.602362 0.369221 0.055 Uiso 1 1 calc R U . . .
C10 C 0.64869(8) 0.61950(8) 0.27302(8) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.647273 0.655212 0.308481 0.028 Uiso 1 1 calc R U . . .
C11 C 0.63255(8) 0.64198(8) 0.20789(8) 0.0244(3) Uani 1 1 d . . . . .
H11 H 0.619389 0.692458 0.199124 0.029 Uiso 1 1 calc R U . . .
C12 C 0.63560(8) 0.59097(8) 0.15569(8) 0.0232(3) Uani 1 1 d . . . . .
H12 H 0.626104 0.607253 0.110926 0.028 Uiso 1 1 calc R U . . .
C13 C 0.65235(8) 0.51601(8) 0.16742(7) 0.0207(3) Uani 1 1 d . . . . .
C14 C 0.65714(9) 0.46181(9) 0.10850(8) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.655594 0.409726 0.126859 0.029 Uiso 1 1 calc R U . . .
C15 C 0.72975(10) 0.47191(10) 0.07048(9) 0.0347(4) Uani 1 1 d . . . . .
H15A H 0.732882 0.435071 0.033989 0.052 Uiso 1 1 calc R U . . .
H15B H 0.770607 0.464643 0.101764 0.052 Uiso 1 1 calc R U . . .
H15C H 0.732018 0.522470 0.051471 0.052 Uiso 1 1 calc R U . . .
C16 C 0.59367(10) 0.47101(9) 0.05903(8) 0.0309(4) Uani 1 1 d . . . . .
H16A H 0.594868 0.430354 0.025888 0.046 Uiso 1 1 calc R U . . .
H16B H 0.598142 0.519150 0.035739 0.046 Uiso 1 1 calc R U . . .
H16C H 0.547325 0.469426 0.083767 0.046 Uiso 1 1 calc R U . . .
C17 C 0.61943(8) 0.24196(8) 0.32054(8) 0.0212(3) Uani 1 1 d . . . . .
C18 C 0.61423(8) 0.24802(8) 0.39093(8) 0.0232(3) Uani 1 1 d . . . . .
C19 C 0.57785(8) 0.19085(9) 0.42524(8) 0.0263(3) Uani 1 1 d . . . . .
H19 H 0.572688 0.193785 0.472853 0.032 Uiso 1 1 calc R U . . .
C20 C 0.54932(8) 0.13027(9) 0.39129(8) 0.0272(3) Uani 1 1 d . . . . .
H20 H 0.524512 0.092162 0.415613 0.033 Uiso 1 1 calc R U . . .
C21 C 0.55656(8) 0.12458(9) 0.32202(8) 0.0247(3) Uani 1 1 d . . . . .
H21 H 0.536934 0.082289 0.299331 0.030 Uiso 1 1 calc R U . . .
C22 C 0.59223(8) 0.17997(8) 0.28495(8) 0.0219(3) Uani 1 1 d . . . . .
C23 C 0.60075(8) 0.17045(8) 0.20889(8) 0.0236(3) Uani 1 1 d . . . . .
H23 H 0.620098 0.218357 0.189918 0.028 Uiso 1 1 calc R U . . .
C24 C 0.52764(9) 0.15346(10) 0.17459(8) 0.0293(4) Uani 1 1 d . . . . .
H24A H 0.534312 0.152990 0.125542 0.044 Uiso 1 1 calc R U . . .
H24B H 0.491942 0.192036 0.186762 0.044 Uiso 1 1 calc R U . . .
H24C H 0.509857 0.104460 0.189515 0.044 Uiso 1 1 calc R U . . .
C25 C 0.65507(9) 0.10786(9) 0.19184(9) 0.0302(4) Uani 1 1 d . . . . .
H25A H 0.662709 0.106121 0.142940 0.045 Uiso 1 1 calc R U . . .
H25B H 0.635450 0.059795 0.207275 0.045 Uiso 1 1 calc R U . . .
H25C H 0.701731 0.117665 0.214433 0.045 Uiso 1 1 calc R U . . .
C26 C 0.64813(9) 0.31149(9) 0.43129(8) 0.0283(4) Uani 1 1 d . . . . .
H26 H 0.669603 0.347952 0.398571 0.034 Uiso 1 1 calc R U . . .
C27 C 0.59197(11) 0.35327(11) 0.47400(9) 0.0388(4) Uani 1 1 d . . . . .
H27A H 0.616103 0.394218 0.498174 0.058 Uiso 1 1 calc R U . . .
H27B H 0.569992 0.318717 0.506579 0.058 Uiso 1 1 calc R U . . .
H27C H 0.553766 0.373703 0.444657 0.058 Uiso 1 1 calc R U . . .
C28 C 0.71051(11) 0.28209(11) 0.47605(11) 0.0462(5) Uani 1 1 d . . . . .
H28A H 0.734214 0.324188 0.498949 0.069 Uiso 1 1 calc R U . . .
H28B H 0.746406 0.255874 0.447999 0.069 Uiso 1 1 calc R U . . .
H28C H 0.690643 0.247487 0.509728 0.069 Uiso 1 1 calc R U . . .
C29 C 0.49138(8) 0.40371(8) 0.23868(8) 0.0235(3) Uani 1 1 d . . . . .
H29 H 0.458615 0.447959 0.244842 0.028 Uiso 1 1 calc R U . . .
C30 C 0.48742(8) 0.34402(8) 0.29463(7) 0.0207(3) Uani 1 1 d . . . . .
H30 H 0.494545 0.290876 0.280321 0.025 Uiso 1 1 calc R U . . .
C31 C 0.43595(8) 0.35706(8) 0.34960(8) 0.0228(3) Uani 1 1 d . . . . .
C32 C 0.37894(11) 0.30034(11) 0.44340(10) 0.0419(5) Uani 1 1 d . . . . .
H32A H 0.372444 0.251236 0.464556 0.063 Uiso 1 1 calc R U . . .
H32B H 0.331178 0.320344 0.430161 0.063 Uiso 1 1 calc R U . . .
H32C H 0.402176 0.334548 0.475530 0.063 Uiso 1 1 calc R U . . .
C33 C 0.49089(9) 0.37014(9) 0.17127(8) 0.0265(3) Uani 1 1 d . . . . .
C34 C 0.42151(12) 0.35507(13) 0.07159(10) 0.0494(5) Uani 1 1 d . . . . .
H34A H 0.375606 0.371388 0.050797 0.074 Uiso 1 1 calc R U . . .
H34B H 0.420019 0.300881 0.078984 0.074 Uiso 1 1 calc R U . . .
H34C H 0.462415 0.367356 0.041664 0.074 Uiso 1 1 calc R U . . .
B1 B 0.55783(9) 0.39755(9) 0.29071(9) 0.0202(3) Uani 1 1 d . . . . .
H1 H 0.5605(10) 0.4426(10) 0.3290(9) 0.030 Uiso 1 1 d . U . . .
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'
O O 0.0106 0.0060 '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
C33 O2 C34 114.64(15) . . ?
C31 O3 C32 115.41(13) . . ?
C1 N1 C2 123.15(12) . . ?
C1 N1 C17 124.00(12) . . ?
C17 N1 C2 112.10(11) . . ?
C1 N2 C4 123.70(12) . . ?
C1 N2 C5 121.63(12) . . ?
C5 N2 C4 114.47(11) . . ?
N1 C1 N2 117.97(13) . . ?
N1 C1 B1 124.01(12) . . ?
N2 C1 B1 117.75(12) . . ?
N1 C2 C3A 112.66(17) . . ?
C3 C2 N1 111.60(17) . . ?
C2 C3 C4 113.0(2) . . ?
C4 C3A C2 112.7(2) . . ?
C3 C4 N2 112.25(16) . . ?
C3A C4 N2 111.52(17) . . ?
C6 C5 N2 118.92(13) . . ?
C13 C5 N2 118.76(13) . . ?
C13 C5 C6 122.12(13) . . ?
C5 C6 C7 122.68(13) . . ?
C10 C6 C5 117.50(14) . . ?
C10 C6 C7 119.76(13) . . ?
C6 C7 C8 112.86(13) . . ?
C6 C7 C9 109.98(13) . . ?
C8 C7 C9 110.47(14) . . ?
C11 C10 C6 121.39(14) . . ?
C12 C11 C10 119.93(14) . . ?
C11 C12 C13 121.25(14) . . ?
C5 C13 C14 122.48(13) . . ?
C12 C13 C5 117.68(14) . . ?
C12 C13 C14 119.81(13) . . ?
C13 C14 C15 110.58(13) . . ?
C13 C14 C16 112.36(13) . . ?
C16 C14 C15 109.22(13) . . ?
C18 C17 N1 118.63(13) . . ?
C18 C17 C22 122.44(13) . . ?
C22 C17 N1 118.57(13) . . ?
C17 C18 C26 123.61(14) . . ?
C19 C18 C17 117.41(14) . . ?
C19 C18 C26 118.95(14) . . ?
C20 C19 C18 121.19(15) . . ?
C19 C20 C21 120.43(15) . . ?
C20 C21 C22 121.02(15) . . ?
C17 C22 C23 123.25(13) . . ?
C21 C22 C17 117.46(14) . . ?
C21 C22 C23 119.29(14) . . ?
C22 C23 C24 111.83(13) . . ?
C22 C23 C25 111.42(13) . . ?
C24 C23 C25 108.88(13) . . ?
C18 C26 C27 112.48(14) . . ?
C18 C26 C28 110.57(14) . . ?
C27 C26 C28 110.28(15) . . ?
C30 C29 B1 61.54(10) . . ?
C33 C29 C30 111.89(13) . . ?
C33 C29 B1 124.41(13) . . ?
C29 C30 B1 61.00(10) . . ?
C31 C30 C29 117.22(13) . . ?
C31 C30 B1 117.30(13) . . ?
O3 C31 C30 110.56(13) . . ?
O4 C31 O3 122.11(14) . . ?
O4 C31 C30 127.32(14) . . ?
O1 C33 O2 121.40(15) . . ?
O1 C33 C29 127.44(14) . . ?
O2 C33 C29 111.13(14) . . ?
C29 B1 C1 124.46(13) . . ?
C29 B1 C30 57.46(9) . . ?
C30 B1 C1 123.01(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 C33 1.208(2) . ?
O2 C33 1.3681(19) . ?
O2 C34 1.440(2) . ?
O3 C31 1.3609(19) . ?
O3 C32 1.432(2) . ?
O4 C31 1.2113(19) . ?
N1 C1 1.3417(18) . ?
N1 C2 1.4760(19) . ?
N1 C17 1.4536(18) . ?
N2 C1 1.3426(18) . ?
N2 C4 1.4768(19) . ?
N2 C5 1.4493(18) . ?
C1 B1 1.608(2) . ?
C2 C3 1.454(4) . ?
C2 C3A 1.478(4) . ?
C3 C4 1.457(3) . ?
C3A C4 1.438(4) . ?
C5 C6 1.405(2) . ?
C5 C13 1.402(2) . ?
C6 C7 1.523(2) . ?
C6 C10 1.392(2) . ?
C7 C8 1.530(2) . ?
C7 C9 1.537(2) . ?
C10 C11 1.384(2) . ?
C11 C12 1.380(2) . ?
C12 C13 1.394(2) . ?
C13 C14 1.520(2) . ?
C14 C15 1.538(2) . ?
C14 C16 1.529(2) . ?
C17 C18 1.403(2) . ?
C17 C22 1.405(2) . ?
C18 C19 1.397(2) . ?
C18 C26 1.520(2) . ?
C19 C20 1.378(2) . ?
C20 C21 1.383(2) . ?
C21 C22 1.395(2) . ?
C22 C23 1.525(2) . ?
C23 C24 1.531(2) . ?
C23 C25 1.534(2) . ?
C26 C27 1.527(2) . ?
C26 C28 1.538(2) . ?
C29 C30 1.541(2) . ?
C29 C33 1.465(2) . ?
C29 B1 1.598(2) . ?
C30 C31 1.459(2) . ?
C30 B1 1.607(2) . ?
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
N1 C1 B1 C29 -99.09(18) . . . . ?
N1 C1 B1 C30 -28.5(2) . . . . ?
N1 C2 C3 C4 -47.8(3) . . . . ?
N1 C2 C3A C4 44.3(3) . . . . ?
N1 C17 C18 C19 -175.59(13) . . . . ?
N1 C17 C18 C26 2.2(2) . . . . ?
N1 C17 C22 C21 175.50(13) . . . . ?
N1 C17 C22 C23 -3.7(2) . . . . ?
N2 C1 B1 C29 86.95(18) . . . . ?
N2 C1 B1 C30 157.55(14) . . . . ?
N2 C5 C6 C7 1.5(2) . . . . ?
N2 C5 C6 C10 178.74(12) . . . . ?
N2 C5 C13 C12 -177.72(13) . . . . ?
N2 C5 C13 C14 0.5(2) . . . . ?
C1 N1 C2 C3 26.3(3) . . . . ?
C1 N1 C2 C3A -20.4(3) . . . . ?
C1 N1 C17 C18 -75.63(18) . . . . ?
C1 N1 C17 C22 111.05(16) . . . . ?
C1 N2 C4 C3 -18.5(3) . . . . ?
C1 N2 C4 C3A 28.7(3) . . . . ?
C1 N2 C5 C6 83.45(17) . . . . ?
C1 N2 C5 C13 -101.62(16) . . . . ?
C2 N1 C1 N2 -0.1(2) . . . . ?
C2 N1 C1 B1 -174.01(14) . . . . ?
C2 N1 C17 C18 94.67(16) . . . . ?
C2 N1 C17 C22 -78.65(17) . . . . ?
C2 C3 C4 N2 44.3(3) . . . . ?
C2 C3A C4 N2 -47.6(3) . . . . ?
C4 N2 C1 N1 -4.0(2) . . . . ?
C4 N2 C1 B1 170.30(14) . . . . ?
C4 N2 C5 C6 -91.53(16) . . . . ?
C4 N2 C5 C13 83.40(17) . . . . ?
C5 N2 C1 N1 -178.54(13) . . . . ?
C5 N2 C1 B1 -4.2(2) . . . . ?
C5 N2 C4 C3 156.31(19) . . . . ?
C5 N2 C4 C3A -156.5(2) . . . . ?
C5 C6 C7 C8 -137.27(15) . . . . ?
C5 C6 C7 C9 98.88(17) . . . . ?
C5 C6 C10 C11 -1.9(2) . . . . ?
C5 C13 C14 C15 -100.92(16) . . . . ?
C5 C13 C14 C16 136.76(15) . . . . ?
C6 C5 C13 C12 -3.0(2) . . . . ?
C6 C5 C13 C14 175.23(13) . . . . ?
C6 C10 C11 C12 -1.1(2) . . . . ?
C7 C6 C10 C11 175.42(13) . . . . ?
C10 C6 C7 C8 45.55(19) . . . . ?
C10 C6 C7 C9 -78.30(18) . . . . ?
C10 C11 C12 C13 2.2(2) . . . . ?
C11 C12 C13 C5 -0.2(2) . . . . ?
C11 C12 C13 C14 -178.43(14) . . . . ?
C12 C13 C14 C15 77.24(18) . . . . ?
C12 C13 C14 C16 -45.09(19) . . . . ?
C13 C5 C6 C7 -173.26(13) . . . . ?
C13 C5 C6 C10 4.0(2) . . . . ?
C17 N1 C1 N2 169.18(13) . . . . ?
C17 N1 C1 B1 -4.8(2) . . . . ?
C17 N1 C2 C3 -144.09(19) . . . . ?
C17 N1 C2 C3A 169.2(2) . . . . ?
C17 C18 C19 C20 1.1(2) . . . . ?
C17 C18 C26 C27 123.38(16) . . . . ?
C17 C18 C26 C28 -112.83(17) . . . . ?
C17 C22 C23 C24 -128.69(15) . . . . ?
C17 C22 C23 C25 109.20(16) . . . . ?
C18 C17 C22 C21 2.4(2) . . . . ?
C18 C17 C22 C23 -176.80(14) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C19 C18 C26 C27 -58.87(19) . . . . ?
C19 C18 C26 C28 64.91(19) . . . . ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C20 C21 C22 C17 -0.9(2) . . . . ?
C20 C21 C22 C23 178.39(14) . . . . ?
C21 C22 C23 C24 52.07(18) . . . . ?
C21 C22 C23 C25 -70.03(17) . . . . ?
C22 C17 C18 C19 -2.5(2) . . . . ?
C22 C17 C18 C26 175.23(14) . . . . ?
C26 C18 C19 C20 -176.80(14) . . . . ?
C29 C30 C31 O3 164.11(12) . . . . ?
C29 C30 C31 O4 -17.1(2) . . . . ?
C29 C30 B1 C1 -112.70(16) . . . . ?
C30 C29 C33 O1 -59.8(2) . . . . ?
C30 C29 C33 O2 118.09(14) . . . . ?
C30 C29 B1 C1 110.23(16) . . . . ?
C31 C30 B1 C1 139.69(14) . . . . ?
C31 C30 B1 C29 -107.60(15) . . . . ?
C32 O3 C31 O4 -3.6(2) . . . . ?
C32 O3 C31 C30 175.31(14) . . . . ?
C33 C29 C30 C31 -133.91(14) . . . . ?
C33 C29 C30 B1 118.36(14) . . . . ?
C33 C29 B1 C1 12.0(2) . . . . ?
C33 C29 B1 C30 -98.20(16) . . . . ?
C34 O2 C33 O1 5.4(2) . . . . ?
C34 O2 C33 C29 -172.63(15) . . . . ?
B1 C29 C30 C31 107.73(15) . . . . ?
B1 C29 C33 O1 9.9(3) . . . . ?
B1 C29 C33 O2 -172.23(14) . . . . ?
B1 C30 C31 O3 -126.26(14) . . . . ?
B1 C30 C31 O4 52.6(2) . . . . ?
