data_1Xyl

_publ_section_title
;
Synthesis of multiborazino oligomers through condensation oligomerization
;
_publ_contact_author_name        'Nicola Demitri'

_publ_contact_author_address     
;
Elettra-Sincrotrone Trieste, S.S. 14 Km 163.5 in Area Science Park, 
34149 Basovizza - Trieste, Italy.
;
_publ_contact_author_email       nicola.demitri@elettra.eu
_publ_contact_author_phone       '+39 040 375 8084'
loop_
_publ_author_name
_publ_author_address
'Dosso, Jacopo'
;
School of Chemistry, Cardiff University, Main Building, Park Place, 
Cardiff CF10 3AT, United Kingdom
;
'Marinelli, Davide'
;
School of Chemistry, Cardiff University, Main Building, Park Place, 
Cardiff CF10 3AT, United Kingdom
;
'Demitri, Nicola'
;
Elettra-Sincrotrone Trieste, S.S. 14 Km 163.5 in Area Science Park, 
34149 Basovizza - Trieste, Italy.
;
'Bonifazi, Davide'
;
School of Chemistry, Cardiff University, Main Building, Park Place, 
Cardiff CF10 3AT, United Kingdom
;


_publ_section_abstract
;
The structure of 1Xyl, C₄₂H₄₂B₃N₃, at 100 K has 
monoclinic (Cc) symmetry. 
;
_publ_contact_letter 
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;


_audit_creation_method            'SHELXL-2017/1'
_shelx_SHELXL_version_number      '2017/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety 
 'C42 H42 B3 N3' 
_chemical_formula_sum
 'C42 H42 B3 N3' 
_chemical_formula_weight          621.21

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0030   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0015   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0059   0.0032
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            9
_space_group_name_H-M_alt         'C c'
_space_group_name_Hall            'C -2yc'
 
_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.
;
 
loop_
 _space_group_symop_operation_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'
 
_cell_length_a                    12.091(2)
_cell_length_b                    21.639(4)
_cell_length_c                    13.768(3)
_cell_angle_alpha                 90
_cell_angle_beta                  101.26(3)
_cell_angle_gamma                 90
_cell_volume                      3532.8(13)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     29167
_cell_measurement_theta_min       1.854
_cell_measurement_theta_max       29.999
 
_exptl_crystal_description        'Prism'
_exptl_crystal_colour             'Colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.168          
_exptl_crystal_F_000              1320
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.050
_exptl_absorpt_coefficient_mu     0.064
_shelx_estimated_absorpt_T_min    0.994
_shelx_estimated_absorpt_T_max    0.997
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.700

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;

_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             33042
_diffrn_reflns_av_unetI/netI      0.0152
_diffrn_reflns_av_R_equivalents   0.0160
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -28
_diffrn_reflns_limit_k_max        28
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          1.854
_diffrn_reflns_theta_max          29.999
_diffrn_reflns_theta_full         24.835
_diffrn_measured_fraction_theta_max   0.975
_diffrn_measured_fraction_theta_full  0.993
_diffrn_reflns_Laue_measured_fraction_max    0.975
_diffrn_reflns_Laue_measured_fraction_full   0.993
_diffrn_reflns_point_group_measured_fraction_max   0.967
_diffrn_reflns_point_group_measured_fraction_full  0.986
_reflns_number_total              10445
_reflns_number_gt                 10422
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.979
_reflns_Friedel_fraction_max      0.958
_reflns_Friedel_fraction_full     0.979
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 

_diffrn_standards_number 0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_% 0
 
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
 
_refine_special_details
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for methyl groups). Anisotropic 
thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0680P)²+0.5768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef        0.0221(14)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Flack x determined using 5130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.05(14)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          10445
_refine_ls_number_parameters      440
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0325
_refine_ls_R_factor_gt            0.0325
_refine_ls_wR_factor_ref          0.0899
_refine_ls_wR_factor_gt           0.0898
_refine_ls_goodness_of_fit_ref    1.039
_refine_ls_restrained_S_all       1.039
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
C42 C -0.25431(13) -0.41158(7) -0.33624(10) 0.0277(3) Uani 1 1 d . . . . .
H42A H -0.327187 -0.432429 -0.341399 0.042 Uiso 1 1 calc R U . . .
H42B H -0.262845 -0.367625 -0.322234 0.042 Uiso 1 1 calc R U . . .
H42C H -0.199289 -0.430239 -0.282523 0.042 Uiso 1 1 calc R U . . .
C40 C -0.21366(10) -0.41845(6) -0.43267(10) 0.0205(2) Uani 1 1 d . . . . .
C39 C -0.10232(11) -0.43622(7) -0.43090(12) 0.0282(3) Uani 1 1 d . . . . .
H39 H -0.052853 -0.442601 -0.369081 0.034 Uiso 1 1 calc R U . . .
C38 C -0.06255(12) -0.44474(7) -0.51842(14) 0.0325(3) Uani 1 1 d . . . . .
H38 H 0.013549 -0.456583 -0.516254 0.039 Uiso 1 1 calc R U . . .
C37 C -0.13521(12) -0.43577(7) -0.60896(12) 0.0282(3) Uani 1 1 d . . . . .
H37 H -0.108823 -0.442700 -0.668674 0.034 Uiso 1 1 calc R U . . .
C36 C -0.24681(11) -0.41665(6) -0.61326(10) 0.0210(2) Uani 1 1 d . . . . .
C41 C -0.32159(14) -0.40630(8) -0.71364(11) 0.0298(3) Uani 1 1 d . . . . .
H41B H -0.396537 -0.393044 -0.704917 0.045 Uiso 1 1 calc R U . . .
H41A H -0.328231 -0.444881 -0.751615 0.045 Uiso 1 1 calc R U . . .
H41C H -0.288431 -0.374274 -0.749392 0.045 Uiso 1 1 calc R U . . .
C35 C -0.28699(9) -0.40741(5) -0.52478(9) 0.01621(19) Uani 1 1 d . . . . .
B3 B -0.41132(10) -0.38525(6) -0.52412(8) 0.0140(2) Uani 1 1 d . . . . .
N3 N -0.50521(8) -0.42799(5) -0.53851(7) 0.01394(17) Uani 1 1 d . . . . .
C29 C -0.48330(9) -0.49112(5) -0.56401(8) 0.01447(19) Uani 1 1 d . . . . .
C30 C -0.51956(10) -0.51235(6) -0.66073(9) 0.0194(2) Uani 1 1 d . . . . .
H30 H -0.562128 -0.486060 -0.709377 0.023 Uiso 1 1 calc R U . . .
C31 C -0.49305(11) -0.57247(6) -0.68585(9) 0.0234(2) Uani 1 1 d . . . . .
H31 H -0.517560 -0.586880 -0.751716 0.028 Uiso 1 1 calc R U . . .
C32 C -0.43069(11) -0.61144(6) -0.61454(10) 0.0225(2) Uani 1 1 d . . . . .
H32 H -0.411773 -0.652004 -0.632050 0.027 Uiso 1 1 calc R U . . .
C33 C -0.39654(11) -0.59054(6) -0.51796(10) 0.0210(2) Uani 1 1 d . . . . .
H33 H -0.355062 -0.617104 -0.469119 0.025 Uiso 1 1 calc R U . . .
C34 C -0.42288(10) -0.53068(6) -0.49235(8) 0.0182(2) Uani 1 1 d . . . . .
H34 H -0.399723 -0.516742 -0.426062 0.022 Uiso 1 1 calc R U . . .
B2 B -0.61814(10) -0.40925(6) -0.53026(8) 0.0136(2) Uani 1 1 d . . . . .
C21 C -0.72165(9) -0.45420(5) -0.56552(8) 0.01413(18) Uani 1 1 d . . . . .
C22 C -0.78978(9) -0.44384(5) -0.66055(8) 0.01590(19) Uani 1 1 d . . . . .
C27 C -0.77089(11) -0.38811(6) -0.72132(9) 0.0209(2) Uani 1 1 d . . . . .
H27B H -0.794592 -0.350716 -0.690812 0.031 Uiso 1 1 calc R U . . .
H27A H -0.815149 -0.392466 -0.788633 0.031 Uiso 1 1 calc R U . . .
H27C H -0.690667 -0.384991 -0.723948 0.031 Uiso 1 1 calc R U . . .
C23 C -0.87481(10) -0.48626(6) -0.69892(9) 0.0200(2) Uani 1 1 d . . . . .
H23 H -0.919470 -0.479749 -0.762943 0.024 Uiso 1 1 calc R U . . .
C24 C -0.89455(10) -0.53792(6) -0.64413(10) 0.0217(2) Uani 1 1 d . . . . .
H24 H -0.952233 -0.566416 -0.670952 0.026 Uiso 1 1 calc R U . . .
C25 C -0.82970(10) -0.54770(6) -0.55013(9) 0.0197(2) Uani 1 1 d . . . . .
H25 H -0.844027 -0.582563 -0.512510 0.024 Uiso 1 1 calc R U . . .
C26 C -0.74316(9) -0.50622(5) -0.51067(8) 0.01603(19) Uani 1 1 d . . . . .
C28 C -0.67548(11) -0.51783(6) -0.40761(9) 0.0205(2) Uani 1 1 d . . . . .
H28C H -0.650547 -0.561005 -0.402037 0.031 Uiso 1 1 calc R U . . .
H28B H -0.722556 -0.509468 -0.358682 0.031 Uiso 1 1 calc R U . . .
H28A H -0.609529 -0.490548 -0.395417 0.031 Uiso 1 1 calc R U . . .
N2 N -0.63142(8) -0.34712(4) -0.49518(7) 0.01374(16) Uani 1 1 d . . . . .
C15 C -0.73650(9) -0.33074(5) -0.46621(8) 0.01482(19) Uani 1 1 d . . . . .
C20 C -0.76439(10) -0.35904(6) -0.38301(9) 0.0191(2) Uani 1 1 d . . . . .
H20 H -0.715359 -0.389174 -0.347502 0.023 Uiso 1 1 calc R U . . .
C19 C -0.86388(11) -0.34333(7) -0.35170(10) 0.0236(2) Uani 1 1 d . . . . .
H19 H -0.881760 -0.362542 -0.294661 0.028 Uiso 1 1 calc R U . . .
C18 C -0.93715(11) -0.29956(7) -0.40377(11) 0.0249(2) Uani 1 1 d . . . . .
H18 H -1.005155 -0.289134 -0.382845 0.030 Uiso 1 1 calc R U . . .
C17 C -0.90939(10) -0.27127(6) -0.48693(10) 0.0232(2) Uani 1 1 d . . . . .
H17 H -0.958872 -0.241438 -0.522735 0.028 Uiso 1 1 calc R U . . .
C16 C -0.80926(10) -0.28648(6) -0.51802(9) 0.0187(2) Uani 1 1 d . . . . .
H16 H -0.790740 -0.266724 -0.574362 0.022 Uiso 1 1 calc R U . . .
B1 B -0.54321(10) -0.30105(6) -0.48791(8) 0.0135(2) Uani 1 1 d . . . . .
C7 C -0.56251(9) -0.23118(5) -0.46119(8) 0.01558(19) Uani 1 1 d . . . . .
C8 C -0.58866(10) -0.18639(6) -0.53694(10) 0.0207(2) Uani 1 1 d . . . . .
C13 C -0.60217(14) -0.20460(8) -0.64480(11) 0.0305(3) Uani 1 1 d . . . . .
H13B H -0.555397 -0.177661 -0.677415 0.046 Uiso 1 1 calc R U . . .
H13A H -0.681412 -0.200287 -0.677430 0.046 Uiso 1 1 calc R U . . .
H13C H -0.578437 -0.247630 -0.649371 0.046 Uiso 1 1 calc R U . . .
C9 C -0.60444(12) -0.12476(7) -0.51234(13) 0.0296(3) Uani 1 1 d . . . . .
H9 H -0.622449 -0.094779 -0.563390 0.036 Uiso 1 1 calc R U . . .
C10 C -0.59403(13) -0.10687(7) -0.41388(15) 0.0338(3) Uani 1 1 d . . . . .
H10 H -0.604832 -0.064868 -0.397936 0.041 Uiso 1 1 calc R U . . .
C11 C -0.56780(12) -0.15058(7) -0.33888(12) 0.0287(3) Uani 1 1 d . . . . .
H11 H -0.560440 -0.138217 -0.271719 0.034 Uiso 1 1 calc R U . . .
C12 C -0.55214(10) -0.21268(6) -0.36149(9) 0.0192(2) Uani 1 1 d . . . . .
C14 C -0.52323(12) -0.25920(7) -0.27817(9) 0.0254(2) Uani 1 1 d . . . . .
H14A H -0.590392 -0.283537 -0.273686 0.038 Uiso 1 1 calc R U . . .
H14B H -0.496990 -0.237373 -0.215537 0.038 Uiso 1 1 calc R U . . .
H14C H -0.463585 -0.286769 -0.291390 0.038 Uiso 1 1 calc R U . . .
N1 N -0.43529(8) -0.32108(5) -0.50648(7) 0.01410(17) Uani 1 1 d . . . . .
C1 C -0.34656(9) -0.27587(5) -0.50581(8) 0.01550(19) Uani 1 1 d . . . . .
C2 C -0.32032(12) -0.25610(7) -0.59533(10) 0.0240(2) Uani 1 1 d . . . . .
H2 H -0.360138 -0.272599 -0.656126 0.029 Uiso 1 1 calc R U . . .
C3 C -0.23564(13) -0.21212(7) -0.59565(12) 0.0301(3) Uani 1 1 d . . . . .
H3 H -0.218657 -0.198639 -0.656750 0.036 Uiso 1 1 calc R U . . .
C4 C -0.17614(11) -0.18798(6) -0.50709(13) 0.0281(3) Uani 1 1 d . . . . .
H4 H -0.118563 -0.158161 -0.507451 0.034 Uiso 1 1 calc R U . . .
C5 C -0.20168(11) -0.20788(6) -0.41812(12) 0.0264(3) Uani 1 1 d . . . . .
H5 H -0.160846 -0.191798 -0.357399 0.032 Uiso 1 1 calc R U . . .
C6 C -0.28702(10) -0.25143(6) -0.41713(10) 0.0207(2) Uani 1 1 d . . . . .
H6 H -0.304456 -0.264366 -0.355917 0.025 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
C42 C40 1.510(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 C39 1.3956(18) . ?
C40 C35 1.4185(17) . ?
C39 C38 1.394(3) . ?
C39 H39 0.9500 . ?
C38 C37 1.391(2) . ?
C38 H38 0.9500 . ?
C37 C36 1.4015(18) . ?
C37 H37 0.9500 . ?
C36 C35 1.4111(16) . ?
C36 C41 1.513(2) . ?
C41 H41B 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41C 0.9800 . ?
C35 B3 1.5797(16) . ?
B3 N3 1.4477(15) . ?
B3 N1 1.4486(15) . ?
N3 C29 1.4475(14) . ?
N3 B2 1.4500(15) . ?
C29 C30 1.3959(15) . ?
C29 C34 1.3995(15) . ?
C30 C31 1.3992(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.3980(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.3887(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.3955(17) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
B2 N2 1.4480(15) . ?
B2 C21 1.5845(17) . ?
C21 C26 1.4078(16) . ?
C21 C22 1.4212(15) . ?
C22 C23 1.4023(16) . ?
C22 C27 1.5104(17) . ?
C27 H27B 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27C 0.9800 . ?
C23 C24 1.3949(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.3922(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.4048(16) . ?
C25 H25 0.9500 . ?
C26 C28 1.5141(17) . ?
C28 H28C 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28A 0.9800 . ?
N2 C15 1.4481(14) . ?
N2 B1 1.4491(15) . ?
C15 C20 1.3970(16) . ?
C15 C16 1.3981(16) . ?
C20 C19 1.3968(17) . ?
C20 H20 0.9500 . ?
C19 C18 1.3957(19) . ?
C19 H19 0.9500 . ?
C18 C17 1.3959(19) . ?
C18 H18 0.9500 . ?
C17 C16 1.3999(16) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
B1 N1 1.4444(15) . ?
B1 C7 1.5841(17) . ?
C7 C12 1.4117(16) . ?
C7 C8 1.4134(16) . ?
C8 C9 1.3982(19) . ?
C8 C13 1.514(2) . ?
C13 H13B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13C 0.9800 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.4004(17) . ?
C11 H11 0.9500 . ?
C12 C14 1.5148(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 C1 1.4506(14) . ?
C1 C6 1.3947(17) . ?
C1 C2 1.3984(16) . ?
C2 C3 1.3984(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3994(17) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
 
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
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C40 C35 119.62(13) . . ?
C39 C40 C42 119.35(13) . . ?
C35 C40 C42 121.03(11) . . ?
C38 C39 C40 121.05(14) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C37 C38 C39 119.47(13) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C37 C36 120.88(13) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C36 C35 119.76(12) . . ?
C37 C36 C41 118.74(12) . . ?
C35 C36 C41 121.50(11) . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
C36 C35 C40 119.17(11) . . ?
C36 C35 B3 122.44(10) . . ?
C40 C35 B3 118.38(10) . . ?
N3 B3 N1 117.28(9) . . ?
N3 B3 C35 121.80(10) . . ?
N1 B3 C35 120.91(10) . . ?
C29 N3 B3 117.41(9) . . ?
C29 N3 B2 120.18(9) . . ?
B3 N3 B2 122.40(10) . . ?
C30 C29 C34 119.64(11) . . ?
C30 C29 N3 120.25(10) . . ?
C34 C29 N3 120.09(9) . . ?
C29 C30 C31 119.83(11) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.36(11) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.65(12) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.29(11) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.21(11) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
N2 B2 N3 116.96(10) . . ?
N2 B2 C21 122.66(10) . . ?
N3 B2 C21 120.25(10) . . ?
C26 C21 C22 119.03(10) . . ?
C26 C21 B2 122.97(9) . . ?
C22 C21 B2 117.80(10) . . ?
C23 C22 C21 119.61(11) . . ?
C23 C22 C27 119.54(10) . . ?
C21 C22 C27 120.84(10) . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
C24 C23 C22 120.74(11) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.98(11) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.27(12) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.34(11) . . ?
C25 C26 C28 118.80(11) . . ?
C21 C26 C28 120.84(10) . . ?
C26 C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
B2 N2 C15 118.66(9) . . ?
B2 N2 B1 122.26(9) . . ?
C15 N2 B1 119.08(9) . . ?
C20 C15 C16 119.34(10) . . ?
C20 C15 N2 118.93(10) . . ?
C16 C15 N2 121.72(10) . . ?
C19 C20 C15 120.45(11) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C18 C19 C20 120.34(12) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C18 C17 119.26(11) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C17 C16 120.57(12) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C15 C16 C17 120.04(11) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N1 B1 N2 117.36(10) . . ?
N1 B1 C7 120.44(10) . . ?
N2 B1 C7 122.20(9) . . ?
C12 C7 C8 119.18(11) . . ?
C12 C7 B1 120.49(10) . . ?
C8 C7 B1 120.32(10) . . ?
C9 C8 C7 119.78(12) . . ?
C9 C8 C13 119.47(12) . . ?
C7 C8 C13 120.73(12) . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
C10 C9 C8 120.70(13) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.88(13) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.58(14) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.87(12) . . ?
C11 C12 C14 119.37(12) . . ?
C7 C12 C14 120.76(11) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
B1 N1 B3 122.31(9) . . ?
B1 N1 C1 119.28(9) . . ?
B3 N1 C1 118.40(9) . . ?
C6 C1 C2 119.24(11) . . ?
C6 C1 N1 121.06(10) . . ?
C2 C1 N1 119.70(11) . . ?
C1 C2 C3 120.21(13) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.43(13) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.39(12) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.58(13) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.15(12) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
 
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
C35 C40 C39 C38 -1.5(2) . . . . ?
C42 C40 C39 C38 178.17(13) . . . . ?
C40 C39 C38 C37 -0.4(2) . . . . ?
C39 C38 C37 C36 1.8(2) . . . . ?
C38 C37 C36 C35 -1.2(2) . . . . ?
C38 C37 C36 C41 178.75(14) . . . . ?
C37 C36 C35 C40 -0.78(18) . . . . ?
C41 C36 C35 C40 179.30(12) . . . . ?
C37 C36 C35 B3 179.36(12) . . . . ?
C41 C36 C35 B3 -0.56(19) . . . . ?
C39 C40 C35 C36 2.11(18) . . . . ?
C42 C40 C35 C36 -177.60(12) . . . . ?
C39 C40 C35 B3 -178.02(12) . . . . ?
C42 C40 C35 B3 2.27(17) . . . . ?
C36 C35 B3 N3 82.12(15) . . . . ?
C40 C35 B3 N3 -97.74(13) . . . . ?
C36 C35 B3 N1 -99.45(13) . . . . ?
C40 C35 B3 N1 80.69(14) . . . . ?
N1 B3 N3 C29 175.17(9) . . . . ?
C35 B3 N3 C29 -6.35(15) . . . . ?
N1 B3 N3 B2 -3.53(15) . . . . ?
C35 B3 N3 B2 174.96(10) . . . . ?
B3 N3 C29 C30 -105.18(12) . . . . ?
B2 N3 C29 C30 73.55(14) . . . . ?
B3 N3 C29 C34 73.06(14) . . . . ?
B2 N3 C29 C34 -108.21(12) . . . . ?
C34 C29 C30 C31 -1.47(18) . . . . ?
N3 C29 C30 C31 176.78(11) . . . . ?
C29 C30 C31 C32 0.2(2) . . . . ?
C30 C31 C32 C33 1.0(2) . . . . ?
C31 C32 C33 C34 -0.9(2) . . . . ?
C32 C33 C34 C29 -0.43(19) . . . . ?
C30 C29 C34 C33 1.60(18) . . . . ?
N3 C29 C34 C33 -176.65(11) . . . . ?
C29 N3 B2 N2 174.16(9) . . . . ?
B3 N3 B2 N2 -7.18(15) . . . . ?
C29 N3 B2 C21 -9.82(14) . . . . ?
B3 N3 B2 C21 168.83(10) . . . . ?
N2 B2 C21 C26 -108.63(13) . . . . ?
N3 B2 C21 C26 75.59(14) . . . . ?
N2 B2 C21 C22 76.56(13) . . . . ?
N3 B2 C21 C22 -99.22(12) . . . . ?
C26 C21 C22 C23 -1.68(16) . . . . ?
B2 C21 C22 C23 173.34(10) . . . . ?
C26 C21 C22 C27 179.05(10) . . . . ?
B2 C21 C22 C27 -5.93(15) . . . . ?
C21 C22 C23 C24 1.13(17) . . . . ?
C27 C22 C23 C24 -179.59(11) . . . . ?
C22 C23 C24 C25 0.19(18) . . . . ?
C23 C24 C25 C26 -0.96(18) . . . . ?
C24 C25 C26 C21 0.39(17) . . . . ?
C24 C25 C26 C28 179.13(11) . . . . ?
C22 C21 C26 C25 0.93(16) . . . . ?
B2 C21 C26 C25 -173.81(10) . . . . ?
C22 C21 C26 C28 -177.78(10) . . . . ?
B2 C21 C26 C28 7.47(16) . . . . ?
N3 B2 N2 C15 -167.29(9) . . . . ?
C21 B2 N2 C15 16.80(15) . . . . ?
N3 B2 N2 B1 12.56(15) . . . . ?
C21 B2 N2 B1 -163.35(10) . . . . ?
B2 N2 C15 C20 66.58(14) . . . . ?
B1 N2 C15 C20 -113.28(12) . . . . ?
B2 N2 C15 C16 -114.81(12) . . . . ?
B1 N2 C15 C16 65.34(14) . . . . ?
C16 C15 C20 C19 -0.06(18) . . . . ?
N2 C15 C20 C19 178.59(11) . . . . ?
C15 C20 C19 C18 0.6(2) . . . . ?
C20 C19 C18 C17 -0.6(2) . . . . ?
C19 C18 C17 C16 0.0(2) . . . . ?
C20 C15 C16 C17 -0.52(18) . . . . ?
N2 C15 C16 C17 -179.13(11) . . . . ?
C18 C17 C16 C15 0.6(2) . . . . ?
B2 N2 B1 N1 -6.83(15) . . . . ?
C15 N2 B1 N1 173.02(9) . . . . ?
B2 N2 B1 C7 172.95(10) . . . . ?
C15 N2 B1 C7 -7.21(15) . . . . ?
N1 B1 C7 C12 -96.84(13) . . . . ?
N2 B1 C7 C12 83.40(14) . . . . ?
N1 B1 C7 C8 82.20(14) . . . . ?
N2 B1 C7 C8 -97.56(13) . . . . ?
C12 C7 C8 C9 -0.33(17) . . . . ?
B1 C7 C8 C9 -179.39(11) . . . . ?
C12 C7 C8 C13 -179.09(12) . . . . ?
B1 C7 C8 C13 1.85(17) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C13 C8 C9 C10 179.14(13) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C10 C11 C12 C7 0.3(2) . . . . ?
C10 C11 C12 C14 179.78(13) . . . . ?
C8 C7 C12 C11 0.01(17) . . . . ?
B1 C7 C12 C11 179.06(11) . . . . ?
C8 C7 C12 C14 -179.48(11) . . . . ?
B1 C7 C12 C14 -0.43(17) . . . . ?
N2 B1 N1 B3 -4.76(15) . . . . ?
C7 B1 N1 B3 175.46(9) . . . . ?
N2 B1 N1 C1 176.39(9) . . . . ?
C7 B1 N1 C1 -3.39(14) . . . . ?
N3 B3 N1 B1 9.75(15) . . . . ?
C35 B3 N1 B1 -168.76(10) . . . . ?
N3 B3 N1 C1 -171.39(9) . . . . ?
C35 B3 N1 C1 10.10(14) . . . . ?
B1 N1 C1 C6 75.16(14) . . . . ?
B3 N1 C1 C6 -103.74(13) . . . . ?
B1 N1 C1 C2 -104.54(13) . . . . ?
B3 N1 C1 C2 76.57(14) . . . . ?
C6 C1 C2 C3 -0.3(2) . . . . ?
N1 C1 C2 C3 179.42(12) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C2 C1 C6 C5 -0.35(19) . . . . ?
N1 C1 C6 C5 179.96(11) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
 
_refine_diff_density_max    0.323
_refine_diff_density_min   -0.225
_refine_diff_density_rms    0.047



