#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:20:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179372 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/69/4326937.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_4326937
loop_
_publ_author_name
'Weiyin Yi'
'Jie Zhang'
'Meng Li'
'Zhenxia Chen'
'Xigeng Zhou'
_publ_section_title
;
 Synthesis, Structures, and Reactivity of Yttrium Alkyl and Alkynyl
 Complexes with Mixed TpMe2/Cp Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11813
_journal_page_last               11824
_journal_paper_doi               10.1021/ic2019499
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C38 H53 B N8 Y'
_chemical_formula_weight         721.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.686(5)
_cell_angle_beta                 98.712(5)
_cell_angle_gamma                116.286(4)
_cell_formula_units_Z            2
_cell_length_a                   9.769(3)
_cell_length_b                   10.814(4)
_cell_length_c                   20.836(7)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.203
_cell_measurement_theta_min      2.379
_cell_volume                     1923.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7979
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.8602
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       sheet
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0891P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                4187
_reflns_number_total             6620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2019499_si_002_09.cif
_cod_data_source_block           a00913a
_cod_database_code               4326937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Y1 Y 0.78619(6) 0.90058(5) 0.70466(2) 0.04586(18) Uani 1 1 d .
N1 N 0.7786(5) 0.6620(4) 0.68398(17) 0.0481(10) Uani 1 1 d .
N2 N 0.8390(4) 0.6399(4) 0.63195(16) 0.0432(9) Uani 1 1 d .
N3 N 1.0321(4) 0.9400(4) 0.66688(18) 0.0467(9) Uani 1 1 d .
N4 N 0.9959(4) 0.8745(4) 0.60255(17) 0.0408(9) Uani 1 1 d .
N5 N 0.6462(4) 0.7968(4) 0.58834(17) 0.0465(9) Uani 1 1 d .
N6 N 0.7102(4) 0.7337(4) 0.54987(17) 0.0444(9) Uani 1 1 d .
N7 N 0.5833(5) 0.7896(4) 0.7626(2) 0.0539(10) Uani 1 1 d .
N8 N 0.8322(5) 0.8802(4) 0.81757(18) 0.0559(11) Uani 1 1 d .
B1 B 0.8588(7) 0.7284(6) 0.5772(3) 0.0439(13) Uani 1 1 d .
H1' H 0.870(5) 0.693(5) 0.547(2) 0.053 Uiso 1 1 d .
C1 C 0.9131(8) 1.1667(5) 0.6811(3) 0.0642(15) Uani 1 1 d .
H1A H 0.9987 1.2077 0.6578 0.077 Uiso 1 1 calc R
C2 C 0.7565(8) 1.1117(5) 0.6529(3) 0.0656(15) Uani 1 1 d .
H2A H 0.7136 1.1075 0.6066 0.079 Uiso 1 1 calc R
C3 C 0.6726(8) 1.0897(6) 0.7043(3) 0.0716(16) Uani 1 1 d .
H3A H 0.5630 1.0690 0.7002 0.086 Uiso 1 1 calc R
C4 C 0.7849(9) 1.1325(6) 0.7629(3) 0.0821(19) Uani 1 1 d .
H4A H 0.7646 1.1446 0.8070 0.099 Uiso 1 1 calc R
C5 C 0.9304(8) 1.1782(6) 0.7491(3) 0.0709(16) Uani 1 1 d .
H5A H 1.0294 1.2296 0.7812 0.085 Uiso 1 1 calc R
C6 C 0.7666(6) 0.5594(5) 0.7191(2) 0.0538(12) Uani 1 1 d .
C7 C 0.8225(6) 0.4756(5) 0.6899(2) 0.0576(13) Uani 1 1 d .
H7A H 0.8268 0.3984 0.7048 0.069 Uiso 1 1 calc R
C8 C 0.8700(6) 0.5284(4) 0.6351(2) 0.0478(11) Uani 1 1 d .
C9 C 0.7015(8) 0.5382(6) 0.7792(3) 0.0793(18) Uani 1 1 d .
H9A H 0.6700 0.6087 0.7893 0.119 Uiso 1 1 calc R
H9B H 0.7795 0.5446 0.8153 0.119 Uiso 1 1 calc R
H9C H 0.6126 0.4474 0.7720 0.119 Uiso 1 1 calc R
C10 C 0.9388(6) 0.4809(5) 0.5864(2) 0.0622(14) Uani 1 1 d .
H10A H 0.9578 0.5398 0.5533 0.093 Uiso 1 1 calc R
H10B H 0.8679 0.3860 0.5662 0.093 Uiso 1 1 calc R
H10C H 1.0356 0.4859 0.6081 0.093 Uiso 1 1 calc R
C11 C 1.1738(6) 1.0473(5) 0.6759(2) 0.0557(13) Uani 1 1 d .
C12 C 1.2319(6) 1.0525(6) 0.6182(3) 0.0587(13) Uani 1 1 d .
H12A H 1.3290 1.1164 0.6120 0.070 Uiso 1 1 calc R
C13 C 1.1161(6) 0.9439(5) 0.5728(2) 0.0483(12) Uani 1 1 d .
C14 C 1.2579(7) 1.1444(6) 0.7394(3) 0.0831(18) Uani 1 1 d .
H14A H 1.1925 1.1187 0.7711 0.125 Uiso 1 1 calc R
H14B H 1.2832 1.2384 0.7330 0.125 Uiso 1 1 calc R
H14C H 1.3522 1.1388 0.7552 0.125 Uiso 1 1 calc R
C15 C 1.1136(6) 0.9036(6) 0.5021(2) 0.0609(14) Uani 1 1 d .
H15A H 1.0163 0.8227 0.4825 0.091 Uiso 1 1 calc R
H15B H 1.1983 0.8824 0.4993 0.091 Uiso 1 1 calc R
H15C H 1.1244 0.9797 0.4791 0.091 Uiso 1 1 calc R
C16 C 0.5186(6) 0.7835(5) 0.5493(3) 0.0560(13) Uani 1 1 d .
C17 C 0.4964(6) 0.7151(5) 0.4874(3) 0.0587(13) Uani 1 1 d .
H17A H 0.4156 0.6945 0.4517 0.070 Uiso 1 1 calc R
C18 C 0.6170(6) 0.6839(5) 0.4889(2) 0.0546(13) Uani 1 1 d .
C19 C 0.4144(7) 0.8383(7) 0.5732(3) 0.0819(18) Uani 1 1 d .
H19A H 0.4564 0.8816 0.6186 0.123 Uiso 1 1 calc R
H19B H 0.3116 0.7622 0.5690 0.123 Uiso 1 1 calc R
H19C H 0.4087 0.9059 0.5473 0.123 Uiso 1 1 calc R
C20 C 0.6517(7) 0.6057(5) 0.4348(2) 0.0671(15) Uani 1 1 d .
H20A H 0.7460 0.6005 0.4511 0.101 Uiso 1 1 calc R
H20B H 0.6643 0.6544 0.3979 0.101 Uiso 1 1 calc R
H20C H 0.5667 0.5128 0.4212 0.101 Uiso 1 1 calc R
C21 C 0.6834(6) 0.8224(5) 0.8189(2) 0.0533(13) Uani 1 1 d .
C22 C 0.6330(6) 0.7941(6) 0.8803(2) 0.0614(14) Uani 1 1 d .
C23 C 0.5891(7) 0.7762(6) 0.9306(3) 0.0736(16) Uani 1 1 d .
C24 C 0.5321(7) 0.7628(7) 0.9916(3) 0.0783(18) Uani 1 1 d .
C25 C 0.5687(8) 0.6872(7) 1.0348(3) 0.095(2) Uani 1 1 d .
H25A H 0.6299 0.6448 1.0259 0.114 Uiso 1 1 calc R
C26 C 0.5105(11) 0.6761(8) 1.0932(3) 0.120(3) Uani 1 1 d .
H26A H 0.5285 0.6214 1.1222 0.145 Uiso 1 1 calc R
C27 C 0.4278(10) 0.7451(10) 1.1075(4) 0.115(3) Uani 1 1 d .
H27A H 0.3942 0.7407 1.1471 0.138 Uiso 1 1 calc R
C28 C 0.3953(12) 0.8182(11) 1.0650(4) 0.139(3) Uani 1 1 d .
H28A H 0.3377 0.8637 1.0750 0.167 Uiso 1 1 calc R
C29 C 0.4455(10) 0.8280(9) 1.0066(4) 0.121(3) Uani 1 1 d .
H29A H 0.4207 0.8788 0.9772 0.145 Uiso 1 1 calc R
C30 C 0.4134(6) 0.7173(6) 0.7609(3) 0.0717(16) Uani 1 1 d .
H30A H 0.4009 0.6767 0.8013 0.086 Uiso 1 1 calc R
C31 C 0.3333(8) 0.5966(8) 0.7043(3) 0.113(3) Uani 1 1 d .
H31A H 0.3843 0.5384 0.7067 0.169 Uiso 1 1 calc R
H31B H 0.3385 0.6318 0.6634 0.169 Uiso 1 1 calc R
H31C H 0.2260 0.5426 0.7067 0.169 Uiso 1 1 calc R
C32 C 0.3392(8) 0.8106(8) 0.7611(4) 0.110(3) Uani 1 1 d .
H32A H 0.3925 0.8842 0.7985 0.165 Uiso 1 1 calc R
H32B H 0.2317 0.7577 0.7635 0.165 Uiso 1 1 calc R
H32C H 0.3453 0.8502 0.7214 0.165 Uiso 1 1 calc R
C33 C 0.9502(7) 0.9128(7) 0.8781(3) 0.0730(16) Uani 1 1 d .
H33A H 0.9013 0.8478 0.9076 0.088 Uiso 1 1 calc R
C34 C 1.0797(8) 0.8921(9) 0.8631(4) 0.116(3) Uani 1 1 d .
H34A H 1.0412 0.7978 0.8412 0.174 Uiso 1 1 calc R
H34B H 1.1527 0.9087 0.9033 0.174 Uiso 1 1 calc R
H34C H 1.1308 0.9562 0.8350 0.174 Uiso 1 1 calc R
C35 C 1.0072(10) 1.0608(8) 0.9135(3) 0.120(3) Uani 1 1 d .
H35A H 1.0829 1.0788 0.9530 0.180 Uiso 1 1 calc R
H35B H 0.9205 1.0708 0.9248 0.180 Uiso 1 1 calc R
H35C H 1.0543 1.1262 0.8853 0.180 Uiso 1 1 calc R
C36 C 0.1345(18) 0.5152(16) 0.8783(7) 0.258(8) Uani 1 1 d D
H36A H 0.1793 0.4644 0.8570 0.387 Uiso 1 1 calc R
H36B H 0.2090 0.6124 0.8896 0.387 Uiso 1 1 calc R
H36C H 0.0427 0.5047 0.8490 0.387 Uiso 1 1 calc R
C37 C 0.089(3) 0.4559(19) 0.9428(14) 0.351(16) Uani 1 1 d D
H37A H 0.0172 0.3566 0.9330 0.421 Uiso 1 1 calc R
H37B H 0.1809 0.4714 0.9746 0.421 Uiso 1 1 calc R
C38 C 0.0180(18) 0.5327(18) 0.9660(8) 0.247(8) Uani 1 1 d D
H38A H -0.0771 0.5143 0.9357 0.297 Uiso 1 1 calc R
H38B H 0.0881 0.6324 0.9752 0.297 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
N8 Y1 N7 56.36(15) . .
N8 Y1 N5 150.73(14) . .
N7 Y1 N5 101.51(14) . .
N8 Y1 N3 105.73(14) . .
N7 Y1 N3 153.87(14) . .
N5 Y1 N3 87.01(12) . .
N8 Y1 N1 84.58(13) . .
N7 Y1 N1 85.14(12) . .
N5 Y1 N1 73.76(12) . .
N3 Y1 N1 73.49(12) . .
N8 Y1 C5 84.95(16) . .
N7 Y1 C5 108.89(16) . .
N5 Y1 C5 122.77(15) . .
N3 Y1 C5 86.02(17) . .
N1 Y1 C5 153.44(17) . .
N8 Y1 C4 78.70(17) . .
N7 Y1 C4 81.85(17) . .
N5 Y1 C4 120.06(17) . .
N3 Y1 C4 115.38(19) . .
N1 Y1 C4 162.67(15) . .
C5 Y1 C4 29.38(18) . .
N8 Y1 C1 114.41(16) . .
N7 Y1 C1 128.63(15) . .
N5 Y1 C1 94.22(15) . .
N3 Y1 C1 74.39(15) . .
N1 Y1 C1 146.15(15) . .
C5 Y1 C1 29.82(16) . .
C4 Y1 C1 48.60(17) . .
N8 Y1 C2 127.69(15) . .
N7 Y1 C2 110.08(16) . .
N5 Y1 C2 75.29(15) . .
N3 Y1 C2 95.94(15) . .
N1 Y1 C2 147.69(14) . .
C5 Y1 C2 49.23(18) . .
C4 Y1 C2 49.06(17) . .
C1 Y1 C2 29.52(16) . .
N8 Y1 C3 103.22(16) . .
N7 Y1 C3 81.67(16) . .
N5 Y1 C3 90.63(16) . .
N3 Y1 C3 123.28(15) . .
N1 Y1 C3 157.12(18) . .
C5 Y1 C3 49.4(2) . .
C4 Y1 C3 29.90(17) . .
C1 Y1 C3 49.28(18) . .
C2 Y1 C3 30.25(15) . .
N8 Y1 C21 28.12(14) . .
N7 Y1 C21 28.35(13) . .
N5 Y1 C21 128.36(15) . .
N3 Y1 C21 132.28(14) . .
N1 Y1 C21 86.03(12) . .
C5 Y1 C21 95.95(16) . .
C4 Y1 C21 77.08(16) . .
C1 Y1 C21 124.22(15) . .
C2 Y1 C21 121.07(15) . .
C3 Y1 C21 91.06(16) . .
C6 N1 N2 105.4(4) . .
C6 N1 Y1 136.7(3) . .
N2 N1 Y1 115.5(2) . .
N1 N2 C8 111.4(3) . .
N1 N2 B1 121.5(3) . .
C8 N2 B1 127.0(4) . .
C11 N3 N4 106.4(4) . .
C11 N3 Y1 134.7(3) . .
N4 N3 Y1 109.8(3) . .
C13 N4 N3 109.4(4) . .
C13 N4 B1 126.8(4) . .
N3 N4 B1 122.3(3) . .
C16 N5 N6 105.6(4) . .
C16 N5 Y1 136.8(3) . .
N6 N5 Y1 117.6(3) . .
C18 N6 N5 108.3(4) . .
C18 N6 B1 130.2(4) . .
N5 N6 B1 121.5(4) . .
C21 N7 C30 119.7(4) . .
C21 N7 Y1 92.5(3) . .
C30 N7 Y1 147.6(3) . .
C21 N8 C33 120.4(4) . .
C21 N8 Y1 93.2(3) . .
C33 N8 Y1 146.3(3) . .
N6 B1 N2 111.7(4) . .
N6 B1 N4 112.2(4) . .
N2 B1 N4 109.7(4) . .
N6 B1 H1' 101(4) . .
N2 B1 H1' 111(4) . .
N4 B1 H1' 111(4) . .
C2 C1 C5 108.8(5) . .
C2 C1 Y1 75.5(3) . .
C5 C1 Y1 74.7(3) . .
C2 C1 H1A 125.1 . .
C5 C1 H1A 125.1 . .
Y1 C1 H1A 125.1 . .
C1 C2 C3 108.0(5) . .
C1 C2 Y1 75.0(3) . .
C3 C2 Y1 75.4(3) . .
C1 C2 H2A 125.4 . .
C3 C2 H2A 125.4 . .
Y1 C2 H2A 125.4 . .
C4 C3 C2 105.8(6) . .
C4 C3 Y1 74.1(3) . .
C2 C3 Y1 74.4(3) . .
C4 C3 H3A 126.5 . .
C2 C3 H3A 126.5 . .
Y1 C3 H3A 126.5 . .
C5 C4 C3 109.9(5) . .
C5 C4 Y1 75.0(3) . .
C3 C4 Y1 76.0(3) . .
C5 C4 H4A 124.6 . .
C3 C4 H4A 124.6 . .
Y1 C4 H4A 124.6 . .
C4 C5 C1 107.6(6) . .
C4 C5 Y1 75.6(3) . .
C1 C5 Y1 75.5(3) . .
C4 C5 H5A 125.5 . .
C1 C5 H5A 125.5 . .
Y1 C5 H5A 125.5 . .
N1 C6 C7 110.1(4) . .
N1 C6 C9 124.9(4) . .
C7 C6 C9 125.0(4) . .
C8 C7 C6 107.1(4) . .
C8 C7 H7A 126.5 . .
C6 C7 H7A 126.5 . .
N2 C8 C7 106.0(4) . .
N2 C8 C10 123.9(4) . .
C7 C8 C10 130.1(4) . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 110.4(5) . .
N3 C11 C14 123.7(5) . .
C12 C11 C14 125.8(5) . .
C13 C12 C11 105.6(4) . .
C13 C12 H12A 127.2 . .
C11 C12 H12A 127.2 . .
N4 C13 C12 108.2(4) . .
N4 C13 C15 123.5(4) . .
C12 C13 C15 128.3(4) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N5 C16 C17 111.7(5) . .
N5 C16 C19 121.9(5) . .
C17 C16 C19 126.4(5) . .
C18 C17 C16 105.7(5) . .
C18 C17 H17A 127.1 . .
C16 C17 H17A 127.1 . .
N6 C18 C17 108.7(4) . .
N6 C18 C20 122.0(5) . .
C17 C18 C20 129.3(5) . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N8 C21 N7 117.5(4) . .
N8 C21 C22 120.5(5) . .
N7 C21 C22 122.0(5) . .
N8 C21 Y1 58.7(2) . .
N7 C21 Y1 59.1(2) . .
C22 C21 Y1 175.0(4) . .
C23 C22 C21 176.6(6) . .
C22 C23 C24 175.6(7) . .
C29 C24 C25 120.1(6) . .
C29 C24 C23 120.3(6) . .
C25 C24 C23 119.6(6) . .
C24 C25 C26 117.8(8) . .
C24 C25 H25A 121.1 . .
C26 C25 H25A 121.1 . .
C27 C26 C25 120.6(8) . .
C27 C26 H26A 119.7 . .
C25 C26 H26A 119.7 . .
C28 C27 C26 120.1(7) . .
C28 C27 H27A 119.9 . .
C26 C27 H27A 119.9 . .
C27 C28 C29 121.1(8) . .
C27 C28 H28A 119.5 . .
C29 C28 H28A 119.5 . .
C28 C29 C24 120.2(8) . .
C28 C29 H29A 119.9 . .
C24 C29 H29A 119.9 . .
C32 C30 N7 114.4(5) . .
C32 C30 C31 112.6(6) . .
N7 C30 C31 109.7(5) . .
C32 C30 H30A 106.6 . .
N7 C30 H30A 106.6 . .
C31 C30 H30A 106.6 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 N8 110.5(5) . .
C34 C33 C35 110.9(6) . .
N8 C33 C35 111.2(5) . .
C34 C33 H33A 108.1 . .
N8 C33 H33A 108.1 . .
C35 C33 H33A 108.1 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C37 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C36 103.1(19) . .
C38 C37 H37A 111.1 . .
C36 C37 H37A 111.1 . .
C38 C37 H37B 111.1 . .
C36 C37 H37B 111.1 . .
H37A C37 H37B 109.1 . .
C37 C38 C38 99(2) . 2_567
C37 C38 H38A 112.0 . .
C38 C38 H38A 112.0 2_567 .
C37 C38 H38B 112.0 . .
C38 C38 H38B 112.0 2_567 .
H38A C38 H38B 109.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N8 2.374(4) .
Y1 N7 2.384(4) .
Y1 N5 2.489(4) .
Y1 N3 2.509(4) .
Y1 N1 2.547(4) .
Y1 C5 2.694(5) .
Y1 C4 2.702(5) .
Y1 C1 2.705(5) .
Y1 C2 2.712(5) .
Y1 C3 2.725(5) .
Y1 C21 2.774(5) .
N1 C6 1.350(5) .
N1 N2 1.363(5) .
N2 C8 1.371(5) .
N2 B1 1.527(6) .
N3 C11 1.327(6) .
N3 N4 1.379(5) .
N4 C13 1.356(5) .
N4 B1 1.532(7) .
N5 C16 1.323(6) .
N5 N6 1.394(5) .
N6 C18 1.354(6) .
N6 B1 1.504(7) .
N7 C21 1.319(6) .
N7 C30 1.481(7) .
N8 C21 1.310(6) .
N8 C33 1.474(6) .
B1 H1' 0.76(4) .
C1 C2 1.380(8) .
C1 C5 1.389(7) .
C1 H1A 0.9800 .
C2 C3 1.419(7) .
C2 H2A 0.9800 .
C3 C4 1.400(8) .
C3 H3A 0.9800 .
C4 C5 1.368(8) .
C4 H4A 0.9800 .
C5 H5A 0.9800 .
C6 C7 1.392(6) .
C6 C9 1.478(6) .
C7 C8 1.371(6) .
C7 H7A 0.9300 .
C8 C10 1.473(6) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.401(7) .
C11 C14 1.486(7) .
C12 C13 1.367(7) .
C12 H12A 0.9300 .
C13 C15 1.496(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.370(7) .
C16 C19 1.508(7) .
C17 C18 1.359(7) .
C17 H17A 0.9300 .
C18 C20 1.522(7) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.447(6) .
C22 C23 1.190(7) .
C23 C24 1.455(7) .
C24 C29 1.373(9) .
C24 C25 1.374(9) .
C25 C26 1.411(9) .
C25 H25A 0.9300 .
C26 C27 1.366(11) .
C26 H26A 0.9300 .
C27 C28 1.327(10) .
C27 H27A 0.9300 .
C28 C29 1.374(9) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 C32 1.480(8) .
C30 C31 1.507(8) .
C30 H30A 0.9800 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.451(8) .
C33 C35 1.520(9) .
C33 H33A 0.9800 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.58(3) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.398(15) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C38 1.65(3) 2_567
C38 H38A 0.9700 .
C38 H38B 0.9700 .
