#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:12:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178693 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/04/4080486.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_4080486
loop_
_publ_author_name
'Rad’kov, Vasily'
'Dorcet, Vincent'
'Carpentier, Jean-François'
'Trifonov, Alexander'
'Kirillov, Evgeny'
_publ_section_title
;
 Alkylyttrium Complexes of Amidine--Amidopyridinate Ligands.
 Intramolecular C(sp3)--H Activation and Reactivity Studies
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1517
_journal_paper_doi               10.1021/om400027d
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H37 B N5 Y, C7 H8'
_chemical_formula_sum            'C38 H45 B N5 Y'
_chemical_formula_weight         671.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-05-24T15:33:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.1400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7059(4)
_cell_length_b                   22.5039(6)
_cell_length_c                   13.3870(4)
_cell_measurement_reflns_used    6612
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.55
_cell_measurement_wavelength     0.71073
_cell_volume                     3419.67(18)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27388
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7814
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+1.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                5671
_reflns_number_total             7814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400027d_si_002.cif
_cod_data_source_block           6_C7H8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4080486
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.87842(2) 0.027382(11) 0.537643(17) 0.02285(8) Uani 1 1 d . . .
C1 C 0.5580(2) 0.00618(13) 0.2980(2) 0.0307(6) Uani 1 1 d . . .
C2 C 0.4963(3) -0.00019(15) 0.1955(2) 0.0418(8) Uani 1 1 d . . .
H2 H 0.4533 -0.0357 0.1743 0.05 Uiso 1 1 calc R . .
C3 C 0.4963(3) 0.04422(16) 0.1241(2) 0.0487(9) Uani 1 1 d . . .
H3 H 0.4533 0.0394 0.0546 0.058 Uiso 1 1 calc R . .
C4 C 0.5590(3) 0.09509(14) 0.1547(2) 0.0396(7) Uani 1 1 d . . .
H4 H 0.5576 0.1258 0.1058 0.047 Uiso 1 1 calc R . .
C5 C 0.6248(2) 0.10310(12) 0.2554(2) 0.0305(6) Uani 1 1 d . . .
C6 C 0.6239(2) 0.05786(11) 0.32828(18) 0.0237(6) Uani 1 1 d . . .
C7 C 0.5506(3) -0.04183(13) 0.3744(2) 0.0414(8) Uani 1 1 d . . .
H7A H 0.6272 -0.0616 0.3968 0.062 Uiso 1 1 calc R . .
H7B H 0.4908 -0.071 0.342 0.062 Uiso 1 1 calc R . .
H7C H 0.529 -0.0242 0.4342 0.062 Uiso 1 1 calc R . .
C8 C 0.6986(3) 0.15767(13) 0.2835(2) 0.0406(7) Uani 1 1 d . . .
H8A H 0.7081 0.1773 0.2207 0.061 Uiso 1 1 calc R . .
H8B H 0.7762 0.1466 0.3263 0.061 Uiso 1 1 calc R . .
H8C H 0.66 0.1849 0.322 0.061 Uiso 1 1 calc R . .
N9 N 0.69391(18) 0.06096(9) 0.43071(15) 0.0240(5) Uani 1 1 d . . .
C10 C 0.6749(2) 0.10327(11) 0.49549(18) 0.0218(5) Uani 1 1 d . . .
C11 C 0.5857(2) 0.14687(11) 0.48159(19) 0.0242(5) Uani 1 1 d . . .
H11 H 0.5268 0.1493 0.4187 0.029 Uiso 1 1 calc R . .
C12 C 0.5858(2) 0.18550(11) 0.56057(19) 0.0249(6) Uani 1 1 d . . .
H12 H 0.5277 0.2158 0.5509 0.03 Uiso 1 1 calc R . .
C13 C 0.6690(2) 0.18164(11) 0.65526(19) 0.0245(6) Uani 1 1 d . . .
H13 H 0.6689 0.2087 0.7096 0.029 Uiso 1 1 calc R . .
C14 C 0.7517(2) 0.13647(10) 0.66611(18) 0.0198(5) Uani 1 1 d . . .
N15 N 0.75698(17) 0.10024(9) 0.58875(15) 0.0211(4) Uani 1 1 d . . .
N16 N 0.83154(19) 0.12529(9) 0.76248(15) 0.0228(5) Uani 1 1 d . . .
C17 C 0.8554(2) 0.17494(11) 0.83478(18) 0.0260(6) Uani 1 1 d . . .
C18 C 0.9519(3) 0.21069(13) 0.8307(2) 0.0357(7) Uani 1 1 d . . .
C19 C 0.9778(3) 0.25826(14) 0.8982(2) 0.0489(9) Uani 1 1 d . . .
H19 H 1.0432 0.2831 0.8972 0.059 Uiso 1 1 calc R . .
C20 C 0.9110(4) 0.26985(14) 0.9656(2) 0.0540(10) Uani 1 1 d . . .
H20 H 0.9305 0.3027 1.0113 0.065 Uiso 1 1 calc R . .
C21 C 0.8154(3) 0.23493(14) 0.9691(2) 0.0470(9) Uani 1 1 d . . .
H21 H 0.7697 0.2441 1.0168 0.056 Uiso 1 1 calc R . .
C22 C 0.7844(3) 0.18541(13) 0.9025(2) 0.0330(7) Uani 1 1 d . . .
C23 C 1.0270(3) 0.19756(16) 0.7577(2) 0.0469(8) Uani 1 1 d . . .
H23A H 1.0895 0.2274 0.7659 0.07 Uiso 1 1 calc R . .
H23B H 0.9784 0.1986 0.6868 0.07 Uiso 1 1 calc R . .
H23C H 1.0623 0.158 0.7725 0.07 Uiso 1 1 calc R . .
C24 C 0.6805(3) 0.14831(16) 0.9050(2) 0.0458(8) Uani 1 1 d . . .
H24A H 0.6526 0.1281 0.8387 0.069 Uiso 1 1 calc R . .
H24B H 0.6175 0.1736 0.9181 0.069 Uiso 1 1 calc R . .
H24C H 0.7025 0.1187 0.96 0.069 Uiso 1 1 calc R . .
C25 C 0.8877(2) 0.07151(12) 0.79357(19) 0.0252(6) Uani 1 1 d . . .
C26 C 0.9318(3) 0.06489(14) 0.9087(2) 0.0431(8) Uani 1 1 d . . .
H26A H 0.9571 0.0238 0.9253 0.065 Uiso 1 1 calc R . .
H26B H 0.8683 0.0748 0.942 0.065 Uiso 1 1 calc R . .
H26C H 0.9985 0.0918 0.9337 0.065 Uiso 1 1 calc R . .
N27 N 0.89916(19) 0.02996(9) 0.72946(15) 0.0238(5) Uani 1 1 d . . .
C28 C 0.9429(2) -0.02745(12) 0.77000(18) 0.0271(6) Uani 1 1 d . . .
C29 C 1.0638(3) -0.03691(12) 0.8099(2) 0.0322(7) Uani 1 1 d . . .
C30 C 1.1537(3) 0.01135(15) 0.8196(2) 0.0440(8) Uani 1 1 d . . .
H30A H 1.1323 0.0377 0.7596 0.066 Uiso 1 1 calc R . .
H30B H 1.2312 -0.0063 0.8232 0.066 Uiso 1 1 calc R . .
H30C H 1.1566 0.0343 0.8824 0.066 Uiso 1 1 calc R . .
C31 C 1.0992(3) -0.09545(14) 0.8392(2) 0.0406(8) Uani 1 1 d . . .
H31 H 1.1805 -0.1034 0.8669 0.049 Uiso 1 1 calc R . .
C32 C 1.0214(3) -0.14085(14) 0.8291(2) 0.0491(9) Uani 1 1 d . . .
H32 H 1.0482 -0.1798 0.8503 0.059 Uiso 1 1 calc R . .
C33 C 0.9026(3) -0.13051(14) 0.7879(2) 0.0447(8) Uani 1 1 d . . .
H33 H 0.8484 -0.1626 0.7805 0.054 Uiso 1 1 calc R . .
C34 C 0.8613(3) -0.07364(13) 0.7570(2) 0.0351(7) Uani 1 1 d . . .
C35 C 0.7338(3) -0.06374(15) 0.7063(3) 0.0531(9) Uani 1 1 d . . .
H35A H 0.7088 -0.0253 0.7281 0.08 Uiso 1 1 calc R . .
H35B H 0.6866 -0.0955 0.7263 0.08 Uiso 1 1 calc R . .
H35C H 0.7225 -0.0639 0.6313 0.08 Uiso 1 1 calc R . .
C201 C 0.3167(12) 0.1504(5) 0.9059(8) 0.0730(7) Uani 0.555(3) 1 d PD A 1
H201 H 0.2984 0.1164 0.9412 0.088 Uiso 0.555(3) 1 calc PR A 1
C202 C 0.3468(6) 0.1424(4) 0.8152(6) 0.0730(7) Uani 0.555(3) 1 d PD A 1
H202 H 0.3476 0.104 0.7861 0.088 Uiso 0.555(3) 1 calc PR A 1
C203 C 0.3769(7) 0.1935(3) 0.7656(7) 0.0730(7) Uani 0.555(3) 1 d PD A 1
H203 H 0.4059 0.1893 0.7057 0.088 Uiso 0.555(3) 1 calc PR A 1
C204 C 0.3646(6) 0.2481(3) 0.8030(6) 0.0730(7) Uani 0.555(3) 1 d PD A 1
H204 H 0.3799 0.282 0.7661 0.088 Uiso 0.555(3) 1 calc PR A 1
C205 C 0.3304(9) 0.2558(4) 0.8936(6) 0.0730(7) Uani 0.555(3) 1 d PD A 1
H205 H 0.3199 0.2945 0.9182 0.088 Uiso 0.555(3) 1 calc PR A 1
C206 C 0.3115(6) 0.2053(3) 0.9487(6) 0.0730(7) Uani 0.555(3) 1 d PD A 1
C207 C 0.2808(7) 0.2113(4) 1.0462(6) 0.0730(7) Uani 0.555(3) 1 d P A 1
H20A H 0.2075 0.1897 1.0438 0.11 Uiso 0.555(3) 1 calc PR A 1
H20B H 0.2699 0.2534 1.0599 0.11 Uiso 0.555(3) 1 calc PR A 1
H20C H 0.3442 0.1949 1.1011 0.11 Uiso 0.555(3) 1 calc PR A 1
C301 C 0.3234(15) 0.1564(6) 0.9189(10) 0.0730(7) Uani 0.445(3) 1 d PD A 2
H301 H 0.3396 0.1152 0.9144 0.088 Uiso 0.445(3) 1 calc PR A 2
C302 C 0.2772(8) 0.1769(4) 0.9969(8) 0.0730(7) Uani 0.445(3) 1 d PD A 2
H302 H 0.2566 0.1502 1.0447 0.088 Uiso 0.445(3) 1 calc PR A 2
C303 C 0.2607(8) 0.2397(4) 1.0049(8) 0.0730(7) Uani 0.445(3) 1 d PD A 2
H303 H 0.2296 0.2549 1.059 0.088 Uiso 0.445(3) 1 calc PR A 2
C304 C 0.2887(8) 0.2773(5) 0.9370(7) 0.0730(7) Uani 0.445(3) 1 d PD A 2
H304 H 0.2779 0.3189 0.9434 0.088 Uiso 0.445(3) 1 calc PR A 2
C305 C 0.3325(11) 0.2561(5) 0.8593(8) 0.0730(7) Uani 0.445(3) 1 d PD A 2
H305 H 0.3541 0.283 0.8124 0.088 Uiso 0.445(3) 1 calc PR A 2
C306 C 0.3461(8) 0.1950(4) 0.8474(8) 0.0730(7) Uani 0.445(3) 1 d PD A 2
C307 C 0.3647(10) 0.1695(5) 0.7569(9) 0.0730(7) Uani 0.445(3) 1 d P A 2
H30D H 0.4443 0.1528 0.7708 0.11 Uiso 0.445(3) 1 calc PR A 2
H30E H 0.356 0.2001 0.7034 0.11 Uiso 0.445(3) 1 calc PR A 2
H30F H 0.3067 0.138 0.7333 0.11 Uiso 0.445(3) 1 calc PR A 2
N101 N 1.0044(2) 0.05520(10) 0.44424(16) 0.0266(5) Uani 1 1 d . . .
H10A H 0.984(3) 0.0773(14) 0.393(3) 0.05 Uiso 1 1 d . . .
B102 B 0.9129(3) -0.08390(14) 0.4621(2) 0.0293(7) Uani 1 1 d . . .
H10B H 0.963(3) -0.0839(13) 0.393(2) 0.05 Uiso 1 1 d . . .
H10D H 0.878(3) -0.1293(14) 0.475(2) 0.05 Uiso 1 1 d . . .
H10C H 0.832(3) -0.0525(14) 0.432(2) 0.05 Uiso 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'
B B 0.0013 0.0007 '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
N101 Y1 N101 80.03(9) . 3_756
N101 Y1 N15 119.25(8) . .
N101 Y1 N15 156.22(7) 3_756 .
N101 Y1 N9 101.40(8) . .
N101 Y1 N9 138.35(7) 3_756 .
N15 Y1 N9 56.01(7) . .
N101 Y1 N27 130.45(8) . .
N101 Y1 N27 90.27(7) 3_756 .
N15 Y1 N27 66.83(6) . .
N9 Y1 N27 116.65(7) . .
N101 Y1 B102 33.68(9) . 3_756
N101 Y1 B102 82.31(9) 3_756 3_756
N15 Y1 B102 105.88(8) . 3_756
N9 Y1 B102 121.56(9) . 3_756
N27 Y1 B102 97.09(8) . 3_756
N101 Y1 B102 82.78(9) . .
N101 Y1 B102 33.50(9) 3_756 .
N15 Y1 B102 151.68(9) . .
N9 Y1 B102 104.90(8) . .
N27 Y1 B102 114.01(8) . .
B102 Y1 B102 102.11(9) 3_756 .
N101 Y1 C10 110.55(7) . .
N101 Y1 C10 161.97(8) 3_756 .
N15 Y1 C10 28.50(7) . .
N9 Y1 C10 27.69(7) . .
N27 Y1 C10 93.17(7) . .
B102 Y1 C10 114.74(8) 3_756 .
B102 Y1 C10 130.87(9) . .
N101 Y1 Y1 40.49(6) . 3_756
N101 Y1 Y1 39.54(6) 3_756 3_756
N15 Y1 Y1 156.80(5) . 3_756
N9 Y1 Y1 128.35(5) . 3_756
N27 Y1 Y1 114.99(5) . 3_756
B102 Y1 Y1 51.24(6) 3_756 3_756
B102 Y1 Y1 50.88(7) . 3_756
C10 Y1 Y1 148.63(5) . 3_756
N101 Y1 H10C 87.9(8) . .
N101 Y1 H10C 57.8(8) 3_756 .
N15 Y1 H10C 131.1(8) . .
N9 Y1 H10C 80.6(8) . .
N27 Y1 H10C 126.9(8) . .
B102 Y1 H10C 116.3(8) 3_756 .
B102 Y1 H10C 24.3(8) . .
C10 Y1 H10C 106.8(8) . .
Y1 Y1 H10C 68.0(8) 3_756 .
C2 C1 C6 119.2(3) . .
C2 C1 C7 119.6(3) . .
C6 C1 C7 121.3(2) . .
C3 C2 C1 121.2(3) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C4 C3 C2 119.3(3) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 121.9(3) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C4 C5 C6 118.7(3) . .
C4 C5 C8 119.9(3) . .
C6 C5 C8 121.3(2) . .
C1 C6 C5 119.7(2) . .
C1 C6 N9 117.9(2) . .
C5 C6 N9 122.2(2) . .
C1 C7 H7A 109.5 . .
C1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 N9 C6 120.8(2) . .
C10 N9 Y1 96.02(15) . .
C6 N9 Y1 141.63(16) . .
N9 C10 N15 111.2(2) . .
N9 C10 C11 129.9(2) . .
N15 C10 C11 118.9(2) . .
N9 C10 Y1 56.29(12) . .
N15 C10 Y1 55.37(12) . .
C11 C10 Y1 172.00(18) . .
C12 C11 C10 118.6(2) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
C11 C12 C13 122.0(2) . .
C11 C12 H12 119 . .
C13 C12 H12 119 . .
C14 C13 C12 117.0(2) . .
C14 C13 H13 121.5 . .
C12 C13 H13 121.5 . .
N15 C14 C13 122.1(2) . .
N15 C14 N16 117.0(2) . .
C13 C14 N16 120.9(2) . .
C14 N15 C10 121.3(2) . .
C14 N15 Y1 142.26(16) . .
C10 N15 Y1 96.13(14) . .
C25 N16 C14 125.8(2) . .
C25 N16 C17 117.9(2) . .
C14 N16 C17 116.36(19) . .
C22 C17 C18 123.0(3) . .
C22 C17 N16 120.9(2) . .
C18 C17 N16 116.1(2) . .
C19 C18 C17 117.9(3) . .
C19 C18 C23 120.6(3) . .
C17 C18 C23 121.4(3) . .
C20 C19 C18 120.9(3) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C19 C20 C21 121.2(3) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C22 120.8(3) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C17 C22 C21 116.1(3) . .
C17 C22 C24 122.9(3) . .
C21 C22 C24 120.9(3) . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N27 C25 N16 123.1(2) . .
N27 C25 C26 122.6(2) . .
N16 C25 C26 114.2(2) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 N27 C28 118.7(2) . .
C25 N27 Y1 133.66(17) . .
C28 N27 Y1 107.40(14) . .
C34 C28 C29 122.1(2) . .
C34 C28 N27 116.8(2) . .
C29 C28 N27 120.7(2) . .
C28 C29 C31 116.7(3) . .
C28 C29 C30 123.1(2) . .
C31 C29 C30 120.1(3) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C29 122.2(3) . .
C32 C31 H31 118.9 . .
C29 C31 H31 118.9 . .
C31 C32 C33 119.9(3) . .
C31 C32 H32 120 . .
C33 C32 H32 120 . .
C32 C33 C34 120.9(3) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C28 C34 C33 118.1(3) . .
C28 C34 C35 121.5(3) . .
C33 C34 C35 120.3(3) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C202 C201 C206 122.8(10) . .
C202 C201 H201 118.6 . .
C206 C201 H201 118.6 . .
C201 C202 C203 117.5(9) . .
C201 C202 H202 121.3 . .
C203 C202 H202 121.3 . .
C204 C203 C202 120.4(9) . .
C204 C203 H203 119.8 . .
C202 C203 H203 119.8 . .
C203 C204 C205 121.5(8) . .
C203 C204 H204 119.3 . .
C205 C204 H204 119.3 . .
C204 C205 C206 118.6(9) . .
C204 C205 H205 120.7 . .
C206 C205 H205 120.7 . .
C201 C206 C205 118.9(9) . .
C201 C206 C207 120.6(8) . .
C205 C206 C207 120.4(7) . .
C306 C301 C302 120.1(13) . .
C306 C301 H301 120 . .
C302 C301 H301 120 . .
C301 C302 C303 118.3(12) . .
C301 C302 H302 120.8 . .
C303 C302 H302 120.8 . .
C304 C303 C302 120.9(11) . .
C304 C303 H303 119.6 . .
C302 C303 H303 119.6 . .
C303 C304 C305 120.0(11) . .
C303 C304 H304 120 . .
C305 C304 H304 120 . .
C304 C305 C306 120.6(11) . .
C304 C305 H305 119.7 . .
C306 C305 H305 119.7 . .
C301 C306 C305 119.9(12) . .
C301 C306 C307 116.3(10) . .
C305 C306 C307 123.1(10) . .
C306 C307 H30D 109.5 . .
C306 C307 H30E 109.5 . .
H30D C307 H30E 109.5 . .
C306 C307 H30F 109.5 . .
H30D C307 H30F 109.5 . .
H30E C307 H30F 109.5 . .
B102 N101 Y1 91.81(16) 3_756 .
B102 N101 Y1 90.75(15) 3_756 3_756
Y1 N101 Y1 99.97(9) . 3_756
B102 N101 H10A 115(2) 3_756 .
Y1 N101 H10A 122(2) . .
Y1 N101 H10A 128(2) 3_756 .
N101 B102 Y1 54.51(14) 3_756 3_756
N101 B102 Y1 55.76(13) 3_756 .
Y1 B102 Y1 77.89(9) 3_756 .
N101 B102 H10B 107.3(15) 3_756 .
Y1 B102 H10B 53.5(14) 3_756 .
Y1 B102 H10B 114.9(15) . .
N101 B102 H10D 115.7(16) 3_756 .
Y1 B102 H10D 140.5(16) 3_756 .
Y1 B102 H10D 132.1(16) . .
H10B B102 H10D 112(2) . .
N101 B102 H10C 108.8(15) 3_756 .
Y1 B102 H10C 111.4(15) 3_756 .
Y1 B102 H10C 53.1(15) . .
H10B B102 H10C 104(2) . .
H10D B102 H10C 108(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N101 2.243(2) .
Y1 N101 2.288(2) 3_756
Y1 N15 2.377(2) .
Y1 N9 2.403(2) .
Y1 N27 2.520(2) .
Y1 B102 2.753(3) 3_756
Y1 B102 2.767(3) .
Y1 C10 2.873(2) .
Y1 Y1 3.4697(5) 3_756
Y1 H10C 2.27(3) .
C1 C2 1.393(4) .
C1 C6 1.400(4) .
C1 C7 1.505(4) .
C2 C3 1.383(5) .
C2 H2 0.95 .
C3 C4 1.368(5) .
C3 H3 0.95 .
C4 C5 1.391(4) .
C4 H4 0.95 .
C5 C6 1.412(4) .
C5 C8 1.496(4) .
C6 N9 1.417(3) .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
N9 C10 1.342(3) .
C10 N15 1.379(3) .
C10 C11 1.412(3) .
C11 C12 1.369(3) .
C11 H11 0.95 .
C12 C13 1.400(3) .
C12 H12 0.95 .
C13 C14 1.386(3) .
C13 H13 0.95 .
C14 N15 1.331(3) .
C14 N16 1.418(3) .
N16 C25 1.391(3) .
N16 C17 1.460(3) .
C17 C22 1.392(4) .
C17 C18 1.399(4) .
C18 C19 1.386(4) .
C18 C23 1.494(4) .
C19 C20 1.356(5) .
C19 H19 0.95 .
C20 C21 1.377(5) .
C20 H20 0.95 .
C21 C22 1.418(4) .
C21 H21 0.95 .
C22 C24 1.483(4) .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 N27 1.298(3) .
C25 C26 1.509(4) .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
N27 C28 1.446(3) .
C28 C34 1.393(4) .
C28 C29 1.402(4) .
C29 C31 1.408(4) .
C29 C30 1.496(4) .
C30 H30A 0.98 .
C30 H30B 0.98 .
C30 H30C 0.98 .
C31 C32 1.354(5) .
C31 H31 0.95 .
C32 C33 1.385(5) .
C32 H32 0.95 .
C33 C34 1.394(4) .
C33 H33 0.95 .
C34 C35 1.498(4) .
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C201 C202 1.356(8) .
C201 C206 1.370(8) .
C201 H201 0.95 .
C202 C203 1.415(8) .
C202 H202 0.95 .
C203 C204 1.347(8) .
C203 H203 0.95 .
C204 C205 1.378(8) .
C204 H204 0.95 .
C205 C206 1.402(8) .
C205 H205 0.95 .
C206 C207 1.442(11) .
C207 H20A 0.98 .
C207 H20B 0.98 .
C207 H20C 0.98 .
C301 C306 1.367(9) .
C301 C302 1.368(9) .
C301 H301 0.95 .
C302 C303 1.434(9) .
C302 H302 0.95 .
C303 C304 1.340(8) .
C303 H303 0.95 .
C304 C305 1.354(8) .
C304 H304 0.95 .
C305 C306 1.399(9) .
C305 H305 0.95 .
C306 C307 1.404(15) .
C307 H30D 0.98 .
C307 H30E 0.98 .
C307 H30F 0.98 .
N101 B102 1.527(4) 3_756
N101 Y1 2.288(2) 3_756
N101 H10A 0.84(3) .
B102 N101 1.527(4) 3_756
B102 Y1 2.753(3) 3_756
B102 H10B 1.21(3) .
B102 H10D 1.13(3) .
B102 H10C 1.17(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_4
C6 C1 C2 C3 -1.8(4) . .
C7 C1 C2 C3 176.9(3) . .
C1 C2 C3 C4 0.5(5) . .
C2 C3 C4 C5 1.2(5) . .
C3 C4 C5 C6 -1.6(4) . .
C3 C4 C5 C8 175.7(3) . .
C2 C1 C6 C5 1.4(4) . .
C7 C1 C6 C5 -177.3(3) . .
C2 C1 C6 N9 -174.6(2) . .
C7 C1 C6 N9 6.6(4) . .
C4 C5 C6 C1 0.3(4) . .
C8 C5 C6 C1 -177.1(3) . .
C4 C5 C6 N9 176.2(2) . .
C8 C5 C6 N9 -1.2(4) . .
C1 C6 N9 C10 -119.1(3) . .
C5 C6 N9 C10 64.9(3) . .
C1 C6 N9 Y1 79.0(3) . .
C5 C6 N9 Y1 -96.9(3) . .
N101 Y1 N9 C10 -112.73(15) . .
N101 Y1 N9 C10 159.50(14) 3_756 .
N15 Y1 N9 C10 4.99(14) . .
N27 Y1 N9 C10 34.60(17) . .
B102 Y1 N9 C10 -83.47(17) 3_756 .
B102 Y1 N9 C10 161.80(15) . .
Y1 Y1 N9 C10 -146.66(13) 3_756 .
N101 Y1 N9 C6 51.7(3) . .
N101 Y1 N9 C6 -36.1(3) 3_756 .
N15 Y1 N9 C6 169.4(3) . .
N27 Y1 N9 C6 -161.0(3) . .
B102 Y1 N9 C6 80.9(3) 3_756 .
B102 Y1 N9 C6 -33.8(3) . .
C10 Y1 N9 C6 164.4(4) . .
Y1 Y1 N9 C6 17.7(3) 3_756 .
C6 N9 C10 N15 -176.5(2) . .
Y1 N9 C10 N15 -7.7(2) . .
C6 N9 C10 C11 4.9(4) . .
Y1 N9 C10 C11 173.7(2) . .
C6 N9 C10 Y1 -168.8(3) . .
N101 Y1 C10 N9 74.93(16) . .
N101 Y1 C10 N9 -48.8(3) 3_756 .
N15 Y1 C10 N9 -171.3(2) . .
N27 Y1 C10 N9 -149.45(15) . .
B102 Y1 C10 N9 111.24(16) 3_756 .
B102 Y1 C10 N9 -23.5(2) . .
Y1 Y1 C10 N9 55.89(19) 3_756 .
N101 Y1 C10 N15 -113.77(15) . .
N101 Y1 C10 N15 122.5(2) 3_756 .
N9 Y1 C10 N15 171.3(2) . .
N27 Y1 C10 N15 21.85(15) . .
B102 Y1 C10 N15 -77.46(16) 3_756 .
B102 Y1 C10 N15 147.78(15) . .
Y1 Y1 C10 N15 -132.81(13) 3_756 .
N101 Y1 C10 C11 -67.8(13) . .
N101 Y1 C10 C11 168.5(12) 3_756 .
N15 Y1 C10 C11 46.0(12) . .
N9 Y1 C10 C11 -142.7(13) . .
N27 Y1 C10 C11 67.8(13) . .
B102 Y1 C10 C11 -31.5(13) 3_756 .
B102 Y1 C10 C11 -166.3(13) . .
Y1 Y1 C10 C11 -86.8(13) 3_756 .
N9 C10 C11 C12 -179.9(3) . .
N15 C10 C11 C12 1.6(4) . .
Y1 C10 C11 C12 -40.9(14) . .
C10 C11 C12 C13 -2.2(4) . .
C11 C12 C13 C14 -0.4(4) . .
C12 C13 C14 N15 3.8(4) . .
C12 C13 C14 N16 -173.4(2) . .
C13 C14 N15 C10 -4.5(4) . .
N16 C14 N15 C10 172.8(2) . .
C13 C14 N15 Y1 167.6(2) . .
N16 C14 N15 Y1 -15.1(4) . .
N9 C10 N15 C14 -177.1(2) . .
C11 C10 N15 C14 1.7(4) . .
Y1 C10 N15 C14 175.2(3) . .
N9 C10 N15 Y1 7.8(2) . .
C11 C10 N15 Y1 -173.4(2) . .
N101 Y1 N15 C14 -94.1(3) . .
N101 Y1 N15 C14 47.1(4) 3_756 .
N9 Y1 N15 C14 -178.1(3) . .
N27 Y1 N15 C14 30.6(3) . .
B102 Y1 N15 C14 -60.4(3) 3_756 .
B102 Y1 N15 C14 128.6(3) . .
C10 Y1 N15 C14 -173.2(4) . .
Y1 Y1 N15 C14 -69.0(3) 3_756 .
N101 Y1 N15 C10 79.15(16) . .
N101 Y1 N15 C10 -139.68(19) 3_756 .
N9 Y1 N15 C10 -4.86(14) . .
N27 Y1 N15 C10 -156.16(16) . .
B102 Y1 N15 C10 112.81(15) 3_756 .
B102 Y1 N15 C10 -58.2(2) . .
Y1 Y1 N15 C10 104.18(16) 3_756 .
N15 C14 N16 C25 -21.4(4) . .
C13 C14 N16 C25 155.9(2) . .
N15 C14 N16 C17 159.0(2) . .
C13 C14 N16 C17 -23.7(3) . .
C25 N16 C17 C22 -91.9(3) . .
C14 N16 C17 C22 87.7(3) . .
C25 N16 C17 C18 88.5(3) . .
C14 N16 C17 C18 -91.9(3) . .
C22 C17 C18 C19 0.6(4) . .
N16 C17 C18 C19 -179.9(2) . .
C22 C17 C18 C23 179.2(3) . .
N16 C17 C18 C23 -1.2(4) . .
C17 C18 C19 C20 -0.4(4) . .
C23 C18 C19 C20 -179.0(3) . .
C18 C19 C20 C21 -0.1(5) . .
C19 C20 C21 C22 0.4(5) . .
C18 C17 C22 C21 -0.3(4) . .
N16 C17 C22 C21 -179.8(2) . .
C18 C17 C22 C24 178.5(3) . .
N16 C17 C22 C24 -1.0(4) . .
C20 C21 C22 C17 -0.2(4) . .
C20 C21 C22 C24 -179.1(3) . .
C14 N16 C25 N27 19.4(4) . .
C17 N16 C25 N27 -161.0(2) . .
C14 N16 C25 C26 -159.3(3) . .
C17 N16 C25 C26 20.3(3) . .
N16 C25 N27 C28 -170.9(2) . .
C26 C25 N27 C28 7.7(4) . .
N16 C25 N27 Y1 15.8(4) . .
C26 C25 N27 Y1 -165.6(2) . .
N101 Y1 N27 C25 80.4(3) . .
N101 Y1 N27 C25 157.5(2) 3_756 .
N15 Y1 N27 C25 -29.1(2) . .
N9 Y1 N27 C25 -55.6(3) . .
B102 Y1 N27 C25 75.2(2) 3_756 .
B102 Y1 N27 C25 -178.1(2) . .
C10 Y1 N27 C25 -40.2(2) . .
Y1 Y1 N27 C25 125.5(2) 3_756 .
N101 Y1 N27 C28 -93.46(18) . .
N101 Y1 N27 C28 -16.38(17) 3_756 .
N15 Y1 N27 C28 157.06(18) . .
N9 Y1 N27 C28 130.59(16) . .
B102 Y1 N27 C28 -98.66(17) 3_756 .
B102 Y1 N27 C28 8.01(19) . .
C10 Y1 N27 C28 145.92(17) . .
Y1 Y1 N27 C28 -48.31(17) 3_756 .
C25 N27 C28 C34 106.7(3) . .
Y1 N27 C28 C34 -78.4(2) . .
C25 N27 C28 C29 -80.1(3) . .
Y1 N27 C28 C29 94.8(2) . .
C34 C28 C29 C31 -1.7(4) . .
N27 C28 C29 C31 -174.5(2) . .
C34 C28 C29 C30 176.9(3) . .
N27 C28 C29 C30 4.1(4) . .
C28 C29 C31 C32 0.5(4) . .
C30 C29 C31 C32 -178.2(3) . .
C29 C31 C32 C33 0.6(5) . .
C31 C32 C33 C34 -0.5(5) . .
C29 C28 C34 C33 1.9(4) . .
N27 C28 C34 C33 175.0(2) . .
C29 C28 C34 C35 -174.9(3) . .
N27 C28 C34 C35 -1.8(4) . .
C32 C33 C34 C28 -0.7(4) . .
C32 C33 C34 C35 176.0(3) . .
C206 C201 C202 C203 1.8(16) . .
C201 C202 C203 C204 -6.2(12) . .
C202 C203 C204 C205 4.4(12) . .
C203 C204 C205 C206 1.8(12) . .
C202 C201 C206 C205 4.3(16) . .
C202 C201 C206 C207 -179.0(10) . .
C204 C205 C206 C201 -6.1(13) . .
C204 C205 C206 C207 177.2(7) . .
C306 C301 C302 C303 -4(2) . .
C301 C302 C303 C304 0.6(16) . .
C302 C303 C304 C305 0.4(14) . .
C303 C304 C305 C306 1.6(15) . .
C302 C301 C306 C305 6(2) . .
C302 C301 C306 C307 -164.5(12) . .
C304 C305 C306 C301 -4.8(17) . .
C304 C305 C306 C307 164.9(9) . .
N101 Y1 N101 B102 -91.08(16) 3_756 3_756
N15 Y1 N101 B102 74.05(16) . 3_756
N9 Y1 N101 B102 131.32(15) . 3_756
N27 Y1 N101 B102 -9.33(19) . 3_756
B102 Y1 N101 B102 -124.86(13) . 3_756
C10 Y1 N101 B102 104.08(15) . 3_756
Y1 Y1 N101 B102 -91.08(16) 3_756 3_756
N101 Y1 N101 Y1 0 3_756 3_756
N15 Y1 N101 Y1 165.13(7) . 3_756
N9 Y1 N101 Y1 -137.60(8) . 3_756
N27 Y1 N101 Y1 81.74(11) . 3_756
B102 Y1 N101 Y1 91.08(16) 3_756 3_756
B102 Y1 N101 Y1 -33.78(9) . 3_756
C10 Y1 N101 Y1 -164.84(7) . 3_756
N101 Y1 B102 N101 82.83(16) . 3_756
N15 Y1 B102 N101 -133.74(17) . 3_756
N9 Y1 B102 N101 -177.23(15) . 3_756
N27 Y1 B102 N101 -48.43(18) . 3_756
B102 Y1 B102 N101 55.10(14) 3_756 3_756
C10 Y1 B102 N101 -166.17(13) . 3_756
Y1 Y1 B102 N101 55.10(14) 3_756 3_756
N101 Y1 B102 Y1 27.74(7) . 3_756
N101 Y1 B102 Y1 -55.10(14) 3_756 3_756
N15 Y1 B102 Y1 171.16(12) . 3_756
N9 Y1 B102 Y1 127.67(7) . 3_756
N27 Y1 B102 Y1 -103.52(8) . 3_756
B102 Y1 B102 Y1 0 3_756 3_756
C10 Y1 B102 Y1 138.73(8) . 3_756
