#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:05:00 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223928 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/05/7700574.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_7700574
loop_
_publ_author_name
'Wang, Fenhua'
'Zhao, Xu'
'Meng, Xianfu'
'Wang, Shaowu'
_publ_section_title
;
 Rare-earth complexes supported by an ansa-bis(amidinate) ligand with a
 rigid o-phenylene linker: synthesis, structure, and catalytic activity
 for polymerization of cyclic esters.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12193
_journal_page_last               12198
_journal_paper_doi               10.1039/c9dt00365g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C38 H58 N5 O Si2 Y'
_chemical_formula_weight         745.98
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-10-18 deposited with the CCDC.    2019-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4951(17)
_cell_length_b                   21.577(2)
_cell_length_c                   10.5804(10)
_cell_measurement_reflns_used    8920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      2.19
_cell_volume                     4222.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23319
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.7619
_exptl_absorpt_correction_T_min  0.7426
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                3536
_reflns_number_total             4981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00365g2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700574--7700577.cif.
;
_cod_original_sg_symbol_H-M      Ama2
_cod_database_code               7700574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z'
'x+1/2, -y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -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 0.2500 0.41634(2) 0.74601(10) 0.05184(17) Uani 1 2 d S . .
N1 N 0.3521(2) 0.36787(19) 0.6546(4) 0.0637(10) Uani 1 1 d . B .
N2 N 0.3205(3) 0.3394(2) 0.8436(4) 0.0815(14) Uani 1 1 d . B .
C1 C 0.3950(3) 0.3781(2) 0.5466(5) 0.0658(12) Uani 1 1 d . . .
C2 C 0.3646(3) 0.3709(3) 0.4281(6) 0.0899(17) Uani 1 1 d . B .
H2A H 0.3178 0.3552 0.4219 0.108 Uiso 1 1 calc R . .
C3 C 0.4005(6) 0.3857(4) 0.3204(7) 0.120(3) Uani 1 1 d . . .
H3A H 0.3784 0.3801 0.2422 0.143 Uiso 1 1 calc R B .
C4 C 0.4670(6) 0.4083(4) 0.3270(11) 0.127(3) Uani 1 1 d . B .
H4A H 0.4913 0.4179 0.2526 0.152 Uiso 1 1 calc R . .
C5 C 0.4994(5) 0.4174(3) 0.4358(12) 0.125(3) Uani 1 1 d . . .
H5A H 0.5458 0.4340 0.4383 0.150 Uiso 1 1 calc R B .
C6 C 0.4629(3) 0.4016(3) 0.5504(8) 0.0956(19) Uani 1 1 d . B .
H6A H 0.4858 0.4075 0.6277 0.115 Uiso 1 1 calc R . .
C7 C 0.3573(2) 0.32362(17) 0.7412(8) 0.0644(10) Uani 1 1 d . B .
C8 C 0.2877(4) 0.3066(2) 0.9437(5) 0.0860(18) Uani 1 1 d . . .
C9 C 0.3223(5) 0.2831(3) 1.0497(6) 0.123(3) Uani 1 1 d . B .
H9A H 0.3725 0.2835 1.0521 0.147 Uiso 1 1 calc R . .
C10 C 0.2857(5) 0.2595(3) 1.1501(6) 0.141(5) Uani 1 1 d . . .
H10A H 0.3109 0.2434 1.2188 0.169 Uiso 1 1 calc R B .
C11 C 0.4715(4) 0.2713(4) 0.8002(10) 0.157(4) Uani 1 1 d U B .
H11A H 0.5039 0.2971 0.7529 0.236 Uiso 1 1 calc R . .
H11B H 0.4933 0.2314 0.8134 0.236 Uiso 1 1 calc R . .
H11C H 0.4615 0.2902 0.8805 0.236 Uiso 1 1 calc R . .
C12 C 0.4201(6) 0.2482(3) 0.5954(9) 0.152(4) Uani 1 1 d U B .
H12A H 0.3773 0.2440 0.5448 0.228 Uiso 1 1 calc R . .
H12B H 0.4465 0.2099 0.5944 0.228 Uiso 1 1 calc R . .
H12C H 0.4498 0.2807 0.5617 0.228 Uiso 1 1 calc R . .
C13 C 0.3584(5) 0.2078(3) 0.7777(10) 0.142(4) Uani 1 1 d U B .
H13A H 0.3136 0.2034 0.7330 0.213 Uiso 1 1 calc R . .
H13B H 0.3488 0.2141 0.8659 0.213 Uiso 1 1 calc R . .
H13C H 0.3869 0.1709 0.7669 0.213 Uiso 1 1 calc R . .
C19 C 0.3997(3) 0.2633(2) 0.7256(8) 0.0859(19) Uani 1 1 d U . .
N3 N 0.2500 0.4953(3) 0.8879(6) 0.0717(19) Uani 1 2 d SD . .
Si2 Si 0.3375(4) 0.5139(3) 0.9557(6) 0.1001(17) Uani 0.50 1 d PDU A -1
C14 C 0.3252(12) 0.5274(11) 1.1301(13) 0.157(8) Uani 0.50 1 d PDU A -1
H14A H 0.2996 0.5656 1.1432 0.235 Uiso 0.50 1 calc PR A -1
H14B H 0.3717 0.5297 1.1702 0.235 Uiso 0.50 1 calc PR A -1
H14C H 0.2980 0.4938 1.1659 0.235 Uiso 0.50 1 calc PR A -1
C15 C 0.4071(7) 0.4526(7) 0.9423(18) 0.149(7) Uani 0.50 1 d PDU A -1
H15A H 0.4485 0.4638 0.9919 0.224 Uiso 0.50 1 calc PR A -1
H15B H 0.4211 0.4481 0.8554 0.224 Uiso 0.50 1 calc PR A -1
H15C H 0.3877 0.4141 0.9726 0.224 Uiso 0.50 1 calc PR A -1
C16 C 0.3771(11) 0.5873(7) 0.894(2) 0.196(9) Uani 0.50 1 d PDU A -1
H16A H 0.3710 0.5889 0.8035 0.294 Uiso 0.50 1 calc PR A -1
H16B H 0.4277 0.5888 0.9136 0.294 Uiso 0.50 1 calc PR A -1
H16C H 0.3531 0.6221 0.9316 0.294 Uiso 0.50 1 calc PR A -1
Si2B Si 0.1777(3) 0.5339(2) 0.9113(5) 0.0806(13) Uani 0.50 1 d PDU B -1
C14B C 0.1386(12) 0.5242(12) 1.0766(14) 0.175(9) Uani 0.50 1 d PDU B -1
H14D H 0.1478 0.4829 1.1061 0.262 Uiso 0.50 1 calc PR B -1
H14E H 0.0873 0.5314 1.0742 0.262 Uiso 0.50 1 calc PR B -1
H14F H 0.1608 0.5535 1.1328 0.262 Uiso 0.50 1 calc PR B -1
C15B C 0.1055(7) 0.5012(7) 0.8063(15) 0.150(7) Uani 0.50 1 d PDU B -1
H15D H 0.0657 0.5297 0.8021 0.225 Uiso 0.50 1 calc PR B -1
H15E H 0.0892 0.4624 0.8400 0.225 Uiso 0.50 1 calc PR B -1
H15F H 0.1248 0.4949 0.7230 0.225 Uiso 0.50 1 calc PR B -1
C16B C 0.1780(11) 0.6198(5) 0.885(2) 0.172(8) Uani 0.50 1 d PDU B -1
H16D H 0.1702 0.6284 0.7971 0.257 Uiso 0.50 1 calc PR B -1
H16E H 0.2238 0.6366 0.9106 0.257 Uiso 0.50 1 calc PR B -1
H16F H 0.1402 0.6385 0.9340 0.257 Uiso 0.50 1 calc PR B -1
O1 O 0.2500 0.4871(3) 0.5754(6) 0.0892(19) Uani 1 2 d SDU . .
C17 C 0.3028(5) 0.5151(4) 0.5078(12) 0.160(2) Uani 1 1 d DU . .
H17A H 0.3092 0.4930 0.4287 0.192 Uiso 1 1 calc R B .
H17B H 0.3478 0.5125 0.5544 0.192 Uiso 1 1 calc R . .
C18 C 0.2874(4) 0.5790(3) 0.4808(12) 0.166(3) Uani 1 1 d DU . .
H18A H 0.3066 0.6061 0.5458 0.199 Uiso 1 1 calc R . .
H18B H 0.3066 0.5913 0.3993 0.199 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'
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'
Si Si 0.0817 0.0704 '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
N3 Y1 N2 103.85(18) . 3
N3 Y1 N2 103.85(18) . .
N2 Y1 N2 67.4(3) 3 .
N3 Y1 O1 91.2(2) . .
N2 Y1 O1 142.35(15) 3 .
N2 Y1 O1 142.35(15) . .
N3 Y1 N1 127.02(11) . 3
N2 Y1 N1 54.88(14) 3 3
N2 Y1 N1 108.09(19) . 3
O1 Y1 N1 88.46(14) . 3
N3 Y1 N1 127.02(11) . .
N2 Y1 N1 108.09(19) 3 .
N2 Y1 N1 54.88(14) . .
O1 Y1 N1 88.46(14) . .
N1 Y1 N1 105.9(2) 3 .
N3 Y1 C7 122.99(17) . 3
N2 Y1 C7 27.86(19) 3 3
N2 Y1 C7 84.10(18) . 3
O1 Y1 C7 116.4(2) . 3
N1 Y1 C7 27.96(18) 3 3
N1 Y1 C7 103.95(14) . 3
N3 Y1 C7 122.99(17) . .
N2 Y1 C7 84.10(18) 3 .
N2 Y1 C7 27.86(19) . .
O1 Y1 C7 116.4(2) . .
N1 Y1 C7 103.95(14) 3 .
N1 Y1 C7 27.96(18) . .
C7 Y1 C7 89.52(17) 3 .
N3 Y1 Si2B 24.36(12) . 3
N2 Y1 Si2B 121.70(15) 3 3
N2 Y1 Si2B 94.82(15) . 3
O1 Y1 Si2B 84.83(17) . 3
N1 Y1 Si2B 149.82(15) 3 3
N1 Y1 Si2B 103.25(15) . 3
C7 Y1 Si2B 145.66(19) 3 3
C7 Y1 Si2B 105.39(15) . 3
N3 Y1 Si2B 24.36(12) . .
N2 Y1 Si2B 94.82(15) 3 .
N2 Y1 Si2B 121.70(15) . .
O1 Y1 Si2B 84.83(17) . .
N1 Y1 Si2B 103.25(15) 3 .
N1 Y1 Si2B 149.82(15) . .
C7 Y1 Si2B 105.39(15) 3 .
C7 Y1 Si2B 145.66(19) . .
Si2B Y1 Si2B 46.9(2) 3 .
C7 N1 C1 129.2(4) . .
C7 N1 Y1 95.4(3) . .
C1 N1 Y1 135.4(3) . .
C7 N2 C8 134.9(4) . .
C7 N2 Y1 96.2(3) . .
C8 N2 Y1 116.5(4) . .
C6 C1 C2 116.4(6) . .
C6 C1 N1 123.8(6) . .
C2 C1 N1 119.3(5) . .
C3 C2 C1 122.4(7) . .
C3 C2 H2A 118.8 . .
C1 C2 H2A 118.8 . .
C4 C3 C2 119.8(9) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C5 C4 C3 121.7(9) . .
C5 C4 H4A 119.1 . .
C3 C4 H4A 119.1 . .
C4 C5 C6 119.5(8) . .
C4 C5 H5A 120.3 . .
C6 C5 H5A 120.3 . .
C1 C6 C5 120.2(8) . .
C1 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
N2 C7 N1 110.0(4) . .
N2 C7 C19 124.9(6) . .
N1 C7 C19 125.1(7) . .
N2 C7 Y1 56.0(2) . .
N1 C7 Y1 56.7(2) . .
C19 C7 Y1 165.4(4) . .
C9 C8 C8 117.5(5) . 3
C9 C8 N2 126.3(7) . .
C8 C8 N2 115.5(3) 3 .
C10 C9 C8 122.6(8) . .
C10 C9 H9A 118.7 . .
C8 C9 H9A 118.7 . .
C10 C10 C9 119.9(5) 3 .
C10 C10 H10A 120.1 3 .
C9 C10 H10A 120.1 . .
C19 C11 H11A 109.5 . .
C19 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C19 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C19 C12 H12A 109.5 . .
C19 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C19 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C19 C13 H13A 109.5 . .
C19 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C19 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C19 C13 107.1(7) . .
C12 C19 C7 115.0(6) . .
C13 C19 C7 111.9(5) . .
C12 C19 C11 106.5(8) . .
C13 C19 C11 109.3(7) . .
C7 C19 C11 106.8(5) . .
Si2B N3 Si2B 113.9(5) 3 .
Si2B N3 Si2 22.46(18) 3 .
Si2B N3 Si2 124.8(4) . .
Si2B N3 Si2 124.8(4) 3 3
Si2B N3 Si2 22.46(18) . 3
Si2 N3 Si2 126.1(5) . 3
Si2B N3 Y1 119.7(3) 3 .
Si2B N3 Y1 119.7(3) . .
Si2 N3 Y1 115.3(3) . .
Si2 N3 Y1 115.3(3) 3 .
N3 Si2 C15 115.6(6) . .
N3 Si2 C16 113.5(8) . .
C15 Si2 C16 107.8(8) . .
N3 Si2 C14 108.3(8) . .
C15 Si2 C14 105.6(8) . .
C16 Si2 C14 105.2(8) . .
N3 Si2B C16B 119.4(7) . .
N3 Si2B C15B 108.0(5) . .
C16B Si2B C15B 106.6(7) . .
N3 Si2B C14B 113.8(9) . .
C16B Si2B C14B 104.2(8) . .
C15B Si2B C14B 103.4(8) . .
N3 Si2B Y1 36.0(2) . .
C16B Si2B Y1 132.0(7) . .
C15B Si2B Y1 72.0(4) . .
C14B Si2B Y1 123.1(8) . .
C17 O1 C17 92.4(10) . 3
C17 O1 Y1 133.8(5) . .
C17 O1 Y1 133.8(5) 3 .
O1 C17 C18 113.0(8) . .
O1 C17 C17 43.8(5) . 3
C18 C17 C17 78.6(5) . 3
O1 C17 H17A 109.0 . .
C18 C17 H17A 109.0 . .
C17 C17 H17A 97.1 3 .
O1 C17 H17B 109.0 . .
C18 C17 H17B 109.0 . .
C17 C17 H17B 149.2 3 .
H17A C17 H17B 107.8 . .
C18 C18 C17 101.4(5) 3 .
C18 C18 H18A 111.5 3 .
C17 C18 H18A 111.5 . .
C18 C18 H18B 111.5 3 .
C17 C18 H18B 111.5 . .
H18A C18 H18B 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N3 2.271(6) .
Y1 N2 2.349(4) 3
Y1 N2 2.349(4) .
Y1 O1 2.364(6) .
Y1 N1 2.366(4) 3
Y1 N1 2.366(4) .
Y1 C7 2.818(4) 3
Y1 C7 2.818(4) .
Y1 Si2B 3.359(5) 3
Y1 Si2B 3.359(5) .
N1 C7 1.327(7) .
N1 C1 1.407(7) .
N2 C7 1.325(8) .
N2 C8 1.411(7) .
C1 C6 1.356(8) .
C1 C2 1.384(8) .
C2 C3 1.357(9) .
C2 H2A 0.9300 .
C3 C4 1.324(13) .
C3 H3A 0.9300 .
C4 C5 1.314(13) .
C4 H4A 0.9300 .
C5 C6 1.429(12) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C19 1.529(6) .
C8 C9 1.388(8) .
C8 C8 1.393(13) 3
C9 C10 1.359(10) .
C9 H9A 0.9300 .
C10 C10 1.320(19) 3
C10 H10A 0.9300 .
C11 C19 1.553(10) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C19 1.465(11) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C19 1.524(9) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
N3 Si2B 1.594(6) 3
N3 Si2B 1.594(6) .
N3 Si2 1.815(7) .
N3 Si2 1.815(7) 3
Si2 C15 1.852(13) .
Si2 C16 1.866(13) .
Si2 C14 1.882(13) .
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 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
Si2B C16B 1.874(12) .
Si2B C15B 1.875(13) .
Si2B C14B 1.905(14) .
C14B H14D 0.9600 .
C14B H14E 0.9600 .
C14B H14F 0.9600 .
C15B H15D 0.9600 .
C15B H15E 0.9600 .
C15B H15F 0.9600 .
C16B H16D 0.9600 .
C16B H16E 0.9600 .
C16B H16F 0.9600 .
O1 C17 1.352(9) .
O1 C17 1.352(9) 3
C17 C18 1.438(9) .
C17 C17 1.952(19) 3
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C18 1.382(14) 3
C18 H18A 0.9700 .
C18 H18B 0.9700 .
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
N3 Y1 N1 C7 91.9(4) . .
N2 Y1 N1 C7 -32.2(3) 3 .
N2 Y1 N1 C7 11.4(3) . .
O1 Y1 N1 C7 -177.8(3) . .
N1 Y1 N1 C7 -89.8(3) 3 .
C7 Y1 N1 C7 -60.9(3) 3 .
Si2B Y1 N1 C7 97.9(3) 3 .
Si2B Y1 N1 C7 105.3(4) . .
N3 Y1 N1 C1 -89.0(5) . .
N2 Y1 N1 C1 146.9(5) 3 .
N2 Y1 N1 C1 -169.6(5) . .
O1 Y1 N1 C1 1.3(5) . .
N1 Y1 N1 C1 89.3(5) 3 .
C7 Y1 N1 C1 118.2(5) 3 .
C7 Y1 N1 C1 179.1(7) . .
Si2B Y1 N1 C1 -83.0(5) 3 .
Si2B Y1 N1 C1 -75.6(6) . .
N3 Y1 N2 C7 -137.2(3) . .
N2 Y1 N2 C7 123.3(3) 3 .
O1 Y1 N2 C7 -26.5(5) . .
N1 Y1 N2 C7 85.7(3) 3 .
N1 Y1 N2 C7 -11.4(3) . .
C7 Y1 N2 C7 100.2(4) 3 .
Si2B Y1 N2 C7 -114.2(3) 3 .
Si2B Y1 N2 C7 -155.3(3) . .
N3 Y1 N2 C8 74.9(4) . .
N2 Y1 N2 C8 -24.5(4) 3 .
O1 Y1 N2 C8 -174.3(4) . .
N1 Y1 N2 C8 -62.2(4) 3 .
N1 Y1 N2 C8 -159.3(4) . .
C7 Y1 N2 C8 -47.6(4) 3 .
C7 Y1 N2 C8 -147.9(6) . .
Si2B Y1 N2 C8 97.9(4) 3 .
Si2B Y1 N2 C8 56.8(4) . .
C7 N1 C1 C6 -74.7(7) . .
Y1 N1 C1 C6 106.5(6) . .
C7 N1 C1 C2 113.1(6) . .
Y1 N1 C1 C2 -65.7(7) . .
C6 C1 C2 C3 0.7(9) . .
N1 C1 C2 C3 173.4(6) . .
C1 C2 C3 C4 -0.3(11) . .
C2 C3 C4 C5 -0.7(13) . .
C3 C4 C5 C6 1.2(13) . .
C2 C1 C6 C5 -0.2(8) . .
N1 C1 C6 C5 -172.6(5) . .
C4 C5 C6 C1 -0.8(11) . .
C8 N2 C7 N1 155.7(6) . .
Y1 N2 C7 N1 17.9(5) . .
C8 N2 C7 C19 -24.5(10) . .
Y1 N2 C7 C19 -162.3(4) . .
C8 N2 C7 Y1 137.8(8) . .
C1 N1 C7 N2 163.1(5) . .
Y1 N1 C7 N2 -17.7(5) . .
C1 N1 C7 C19 -16.7(8) . .
Y1 N1 C7 C19 162.5(4) . .
C1 N1 C7 Y1 -179.2(6) . .
N3 Y1 C7 N2 51.9(4) . .
N2 Y1 C7 N2 -50.8(3) 3 .
O1 Y1 C7 N2 162.3(4) . .
N1 Y1 C7 N2 -102.4(3) 3 .
N1 Y1 C7 N2 159.8(5) . .
C7 Y1 C7 N2 -78.2(4) 3 .
Si2B Y1 C7 N2 70.5(3) 3 .
Si2B Y1 C7 N2 39.1(4) . .
N3 Y1 C7 N1 -107.9(4) . .
N2 Y1 C7 N1 149.4(3) 3 .
N2 Y1 C7 N1 -159.8(5) . .
O1 Y1 C7 N1 2.5(4) . .
N1 Y1 C7 N1 97.8(3) 3 .
C7 Y1 C7 N1 122.0(3) 3 .
Si2B Y1 C7 N1 -89.3(3) 3 .
Si2B Y1 C7 N1 -120.7(4) . .
N3 Y1 C7 C19 150(2) . .
N2 Y1 C7 C19 47(2) 3 .
N2 Y1 C7 C19 98(2) . .
O1 Y1 C7 C19 -99(2) . .
N1 Y1 C7 C19 -4(2) 3 .
N1 Y1 C7 C19 -102(2) . .
C7 Y1 C7 C19 20(2) 3 .
Si2B Y1 C7 C19 169(2) 3 .
Si2B Y1 C7 C19 137(2) . .
C7 N2 C8 C9 81.2(9) . .
Y1 N2 C8 C9 -147.1(5) . .
C7 N2 C8 C8 -109.3(6) . 3
Y1 N2 C8 C8 22.5(4) . 3
C8 C8 C9 C10 1.3(9) 3 .
N2 C8 C9 C10 170.6(6) . .
C8 C9 C10 C10 -1.3(9) . 3
N2 C7 C19 C12 164.6(7) . .
N1 C7 C19 C12 -15.6(9) . .
Y1 C7 C19 C12 76(2) . .
N2 C7 C19 C13 42.2(9) . .
N1 C7 C19 C13 -138.1(6) . .
Y1 C7 C19 C13 -46(3) . .
N2 C7 C19 C11 -77.5(8) . .
N1 C7 C19 C11 102.3(8) . .
Y1 C7 C19 C11 -166(2) . .
N2 Y1 N3 Si2B 140.1(4) 3 3
N2 Y1 N3 Si2B 70.4(4) . 3
O1 Y1 N3 Si2B -74.7(4) . 3
N1 Y1 N3 Si2B -163.7(3) 3 3
N1 Y1 N3 Si2B 14.2(5) . 3
C7 Y1 N3 Si2B 162.4(4) 3 3
C7 Y1 N3 Si2B 48.2(5) . 3
Si2B Y1 N3 Si2B -149.4(8) . 3
N2 Y1 N3 Si2B -70.4(4) 3 .
N2 Y1 N3 Si2B -140.1(4) . .
O1 Y1 N3 Si2B 74.7(4) . .
N1 Y1 N3 Si2B -14.2(5) 3 .
N1 Y1 N3 Si2B 163.7(3) . .
C7 Y1 N3 Si2B -48.2(5) 3 .
C7 Y1 N3 Si2B -162.4(4) . .
Si2B Y1 N3 Si2B 149.4(8) 3 .
N2 Y1 N3 Si2 115.2(4) 3 .
N2 Y1 N3 Si2 45.6(4) . .
O1 Y1 N3 Si2 -99.6(4) . .
N1 Y1 N3 Si2 171.5(3) 3 .
N1 Y1 N3 Si2 -10.6(5) . .
C7 Y1 N3 Si2 137.5(3) 3 .
C7 Y1 N3 Si2 23.3(5) . .
Si2B Y1 N3 Si2 -24.9(2) 3 .
Si2B Y1 N3 Si2 -174.3(7) . .
N2 Y1 N3 Si2 -45.6(4) 3 3
N2 Y1 N3 Si2 -115.2(4) . 3
O1 Y1 N3 Si2 99.6(4) . 3
N1 Y1 N3 Si2 10.6(5) 3 3
N1 Y1 N3 Si2 -171.5(3) . 3
C7 Y1 N3 Si2 -23.3(5) 3 3
C7 Y1 N3 Si2 -137.5(3) . 3
Si2B Y1 N3 Si2 174.3(7) 3 3
Si2B Y1 N3 Si2 24.9(2) . 3
Si2B N3 Si2 C15 -125.8(13) 3 .
Si2B N3 Si2 C15 167.1(8) . .
Si2 N3 Si2 C15 139.5(8) 3 .
Y1 N3 Si2 C15 -18.9(9) . .
Si2B N3 Si2 C16 -0.4(11) 3 .
Si2B N3 Si2 C16 -67.6(10) . .
Si2 N3 Si2 C16 -95.2(10) 3 .
Y1 N3 Si2 C16 106.4(9) . .
Si2B N3 Si2 C14 115.9(13) 3 .
Si2B N3 Si2 C14 48.8(10) . .
Si2 N3 Si2 C14 21.2(10) 3 .
Y1 N3 Si2 C14 -137.2(8) . .
Si2B N3 Si2B C16B 29.1(11) 3 .
Si2 N3 Si2B C16B 51.7(10) . .
Si2 N3 Si2B C16B 153.2(14) 3 .
Y1 N3 Si2B C16B -122.0(9) . .
Si2B N3 Si2B C15B 151.0(7) 3 .
Si2 N3 Si2B C15B 173.7(7) . .
Si2 N3 Si2B C15B -84.9(11) 3 .
Y1 N3 Si2B C15B -0.1(8) . .
Si2B N3 Si2B C14B -94.8(9) 3 .
Si2 N3 Si2B C14B -72.2(10) . .
Si2 N3 Si2B C14B 29.3(11) 3 .
Y1 N3 Si2B C14B 114.1(8) . .
Si2B N3 Si2B Y1 151.1(8) 3 .
Si2 N3 Si2B Y1 173.7(8) . .
Si2 N3 Si2B Y1 -84.8(10) 3 .
N2 Y1 Si2B N3 113.3(4) 3 .
N2 Y1 Si2B N3 47.0(5) . .
O1 Y1 Si2B N3 -104.5(4) . .
N1 Y1 Si2B N3 168.4(4) 3 .
N1 Y1 Si2B N3 -26.5(5) . .
C7 Y1 Si2B N3 139.6(5) 3 .
C7 Y1 Si2B N3 26.8(5) . .
Si2B Y1 Si2B N3 -16.7(4) 3 .
N3 Y1 Si2B C16B 83.5(11) . .
N2 Y1 Si2B C16B -163.2(10) 3 .
N2 Y1 Si2B C16B 130.5(10) . .
O1 Y1 Si2B C16B -21.0(10) . .
N1 Y1 Si2B C16B -108.2(10) 3 .
N1 Y1 Si2B C16B 56.9(10) . .
C7 Y1 Si2B C16B -137.0(10) 3 .
C7 Y1 Si2B C16B 110.2(10) . .
Si2B Y1 Si2B C16B 66.8(10) 3 .
N3 Y1 Si2B C15B 179.9(8) . .
N2 Y1 Si2B C15B -66.7(6) 3 .
N2 Y1 Si2B C15B -133.1(6) . .
O1 Y1 Si2B C15B 75.5(6) . .
N1 Y1 Si2B C15B -11.7(6) 3 .
N1 Y1 Si2B C15B 153.4(7) . .
C7 Y1 Si2B C15B -40.5(6) 3 .
C7 Y1 Si2B C15B -153.3(7) . .
Si2B Y1 Si2B C15B 163.2(6) 3 .
N3 Y1 Si2B C14B -85.6(10) . .
N2 Y1 Si2B C14B 27.8(9) 3 .
N2 Y1 Si2B C14B -38.5(9) . .
O1 Y1 Si2B C14B 170.0(9) . .
N1 Y1 Si2B C14B 82.8(9) 3 .
N1 Y1 Si2B C14B -112.1(9) . .
C7 Y1 Si2B C14B 54.0(9) 3 .
C7 Y1 Si2B C14B -58.8(9) . .
Si2B Y1 Si2B C14B -102.3(9) 3 .
N3 Y1 O1 C17 90.0(9) . .
N2 Y1 O1 C17 -155.2(8) 3 .
N2 Y1 O1 C17 -24.7(11) . .
N1 Y1 O1 C17 -143.0(9) 3 .
N1 Y1 O1 C17 -37.0(9) . .
C7 Y1 O1 C17 -141.8(9) 3 .
C7 Y1 O1 C17 -38.1(9) . .
Si2B Y1 O1 C17 66.5(9) 3 .
Si2B Y1 O1 C17 113.6(9) . .
N3 Y1 O1 C17 -90.0(9) . 3
N2 Y1 O1 C17 24.7(11) 3 3
N2 Y1 O1 C17 155.2(8) . 3
N1 Y1 O1 C17 37.0(9) 3 3
N1 Y1 O1 C17 143.0(9) . 3
C7 Y1 O1 C17 38.1(9) 3 3
C7 Y1 O1 C17 141.8(9) . 3
Si2B Y1 O1 C17 -113.6(9) 3 3
Si2B Y1 O1 C17 -66.5(9) . 3
C17 O1 C17 C18 41.1(15) 3 .
Y1 O1 C17 C18 -138.9(9) . .
Y1 O1 C17 C17 179.9(13) . 3
O1 C17 C18 C18 -27.7(10) . 3
C17 C17 C18 C18 0.0 3 3
