#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:15:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178555 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/63/4066314.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_4066314
loop_
_publ_author_name
'Saliu, Kuburat O.'
'Cheng, Jianhua'
'McDonald, Robert'
'Ferguson, Michael J.'
'Takats, Josef'
_publ_section_title
;
 Reactions of Scorpionate-Anchored Yttrium and Lutetium Dialkyls with
 Terminal Alkynes: From Bimetallic Complexes with Bridging Enynediyl
 Ligands to Monomeric Terminal Dialkynyl Complexes†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4950
_journal_paper_doi               10.1021/om100393w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C50 H80 B2 N12 Si4 Y2, 0.5(C6 H14)'
_chemical_formula_sum            'C53 H87 B2 N12 Si4 Y2'
_chemical_formula_weight         1204.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.732(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4137(10)
_cell_length_b                   22.8606(18)
_cell_length_c                   23.6108(19)
_cell_measurement_reflns_used    3895
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      17.55
_cell_measurement_theta_min      2.21
_cell_volume                     6583.2(9)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω 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  0.1429
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59465
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  0.8069
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         11923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0580
_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)+(0.0526P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                6514
_reflns_number_total             11923
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om100393w_si_002.cif
_cod_data_source_block           4-Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4066314
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
Y1 Y 0.40921(4) 0.74306(2) 0.08129(2) 0.03148(15) Uani 1 1 d .
Y2 Y 0.23752(4) 0.63661(2) 0.12369(2) 0.03162(15) Uani 1 1 d .
Si1 Si 0.23998(15) 0.87223(7) 0.14083(8) 0.0591(5) Uani 1 1 d .
Si2 Si -0.07008(13) 0.71057(8) 0.18132(8) 0.0533(5) Uani 1 1 d .
Si3 Si 0.31785(13) 0.67322(7) -0.09604(6) 0.0448(4) Uani 1 1 d .
Si4 Si 0.53368(14) 0.57468(7) 0.24919(7) 0.0530(5) Uani 1 1 d .
N11 N 0.4770(3) 0.85480(17) 0.00062(18) 0.0380(11) Uani 1 1 d .
N12 N 0.3887(3) 0.82071(17) 0.00726(17) 0.0363(10) Uani 1 1 d .
N21 N 0.6254(3) 0.77862(18) 0.01785(18) 0.0397(11) Uani 1 1 d .
N22 N 0.5760(3) 0.73034(17) 0.03712(18) 0.0371(11) Uani 1 1 d .
N31 N 0.6029(3) 0.84735(18) 0.09842(19) 0.0409(11) Uani 1 1 d .
N32 N 0.5504(3) 0.80987(18) 0.12997(19) 0.0422(11) Uani 1 1 d .
N41 N 0.0231(3) 0.54704(18) 0.09444(18) 0.0384(11) Uani 1 1 d .
N42 N 0.0620(3) 0.60005(17) 0.07896(18) 0.0352(10) Uani 1 1 d .
N51 N 0.1950(3) 0.49032(17) 0.13132(16) 0.0333(10) Uani 1 1 d .
N52 N 0.2643(3) 0.52854(17) 0.11093(17) 0.0345(10) Uani 1 1 d .
N61 N 0.1091(3) 0.54738(18) 0.20173(19) 0.0381(11) Uani 1 1 d .
N62 N 0.1790(3) 0.59421(17) 0.20726(17) 0.0354(10) Uani 1 1 d .
C1 C 0.2902(4) 0.8008(2) 0.1201(2) 0.0434(14) Uani 1 1 d .
C2 C 0.2441(4) 0.7485(2) 0.1251(2) 0.0330(12) Uani 1 1 d .
C3 C 0.1458(4) 0.7365(2) 0.1462(2) 0.0386(13) Uani 1 1 d .
C4 C 0.0655(4) 0.7150(2) 0.1604(2) 0.0452(15) Uani 1 1 d .
C5 C 0.2873(4) 0.6567(2) 0.0280(2) 0.0332(12) Uani 1 1 d .
C6 C 0.3076(4) 0.6686(2) -0.0189(2) 0.0358(13) Uani 1 1 d .
C7 C 0.4434(4) 0.6589(2) 0.1520(2) 0.0328(12) Uani 1 1 d .
C8 C 0.4688(4) 0.6237(2) 0.1904(2) 0.0416(14) Uani 1 1 d .
C10 C 0.3186(5) 0.9316(2) 0.1134(3) 0.0699(19) Uani 1 1 d .
H10A H 0.3971 0.9261 0.1283 0.084 Uiso 1 1 calc R
H10B H 0.2953 0.9695 0.1262 0.084 Uiso 1 1 calc R
H10C H 0.3050 0.9304 0.0711 0.084 Uiso 1 1 calc R
C11 C 0.0889(5) 0.8826(3) 0.1122(4) 0.106(3) Uani 1 1 d .
H11A H 0.0475 0.8513 0.1267 0.127 Uiso 1 1 calc R
H11B H 0.0753 0.8815 0.0699 0.127 Uiso 1 1 calc R
H11C H 0.0655 0.9205 0.1250 0.127 Uiso 1 1 calc R
C12 C 0.2603(8) 0.8770(3) 0.2202(3) 0.133(4) Uani 1 1 d .
H12A H 0.3382 0.8718 0.2366 0.160 Uiso 1 1 calc R
H12B H 0.2175 0.8463 0.2347 0.160 Uiso 1 1 calc R
H12C H 0.2359 0.9154 0.2313 0.160 Uiso 1 1 calc R
C13 C 0.3009(5) 0.8447(2) -0.0264(2) 0.0423(14) Uani 1 1 d .
C14 C 0.3324(5) 0.8935(2) -0.0539(2) 0.0484(15) Uani 1 1 d .
H14 H 0.2859 0.9184 -0.0799 0.058 Uiso 1 1 calc R
C15 C 0.4425(5) 0.8989(2) -0.0368(2) 0.0467(15) Uani 1 1 d .
C16 C 0.5196(5) 0.9436(2) -0.0535(3) 0.0668(19) Uani 1 1 d .
H16A H 0.5766 0.9237 -0.0700 0.080 Uiso 1 1 calc R
H16B H 0.5537 0.9657 -0.0193 0.080 Uiso 1 1 calc R
H16C H 0.4789 0.9704 -0.0821 0.080 Uiso 1 1 calc R
C17 C 0.1897(4) 0.8186(2) -0.0294(2) 0.0582(17) Uani 1 1 d .
H17A H 0.1971 0.7778 -0.0166 0.070 Uiso 1 1 calc R
H17B H 0.1492 0.8203 -0.0692 0.070 Uiso 1 1 calc R
H17C H 0.1497 0.8406 -0.0043 0.070 Uiso 1 1 calc R
C20 C -0.1356(5) 0.6392(3) 0.1651(3) 0.088(2) Uani 1 1 d .
H20A H -0.1442 0.6314 0.1237 0.105 Uiso 1 1 calc R
H20B H -0.2079 0.6394 0.1762 0.105 Uiso 1 1 calc R
H20C H -0.0899 0.6087 0.1867 0.105 Uiso 1 1 calc R
C21 C -0.1548(5) 0.7664(3) 0.1396(3) 0.098(3) Uani 1 1 d .
H21A H -0.1619 0.7579 0.0984 0.118 Uiso 1 1 calc R
H21B H -0.1205 0.8048 0.1480 0.118 Uiso 1 1 calc R
H21C H -0.2276 0.7665 0.1500 0.118 Uiso 1 1 calc R
C22 C -0.0547(5) 0.7249(4) 0.2593(3) 0.112(3) Uani 1 1 d .
H22A H -0.1266 0.7226 0.2707 0.134 Uiso 1 1 calc R
H22B H -0.0237 0.7640 0.2680 0.134 Uiso 1 1 calc R
H22C H -0.0055 0.6956 0.2808 0.134 Uiso 1 1 calc R
C23 C 0.6268(4) 0.6838(2) 0.0197(2) 0.0382(13) Uani 1 1 d .
C24 C 0.7044(4) 0.7015(2) -0.0118(2) 0.0482(15) Uani 1 1 d .
H24 H 0.7501 0.6770 -0.0298 0.058 Uiso 1 1 calc R
C25 C 0.7024(4) 0.7615(2) -0.0120(2) 0.0463(15) Uani 1 1 d .
C26 C 0.7712(5) 0.8032(3) -0.0388(3) 0.074(2) Uani 1 1 d .
H26A H 0.7235 0.8301 -0.0643 0.089 Uiso 1 1 calc R
H26B H 0.8168 0.7812 -0.0611 0.089 Uiso 1 1 calc R
H26C H 0.8184 0.8255 -0.0084 0.089 Uiso 1 1 calc R
C27 C 0.5975(4) 0.6233(2) 0.0345(2) 0.0446(15) Uani 1 1 d .
H27A H 0.5797 0.6230 0.0732 0.054 Uiso 1 1 calc R
H27B H 0.6596 0.5972 0.0335 0.054 Uiso 1 1 calc R
H27C H 0.5338 0.6100 0.0065 0.054 Uiso 1 1 calc R
C30 C 0.3676(5) 0.6016(2) -0.1164(2) 0.0585(17) Uani 1 1 d .
H30A H 0.4420 0.5948 -0.0948 0.070 Uiso 1 1 calc R
H30B H 0.3684 0.6012 -0.1578 0.070 Uiso 1 1 calc R
H30C H 0.3188 0.5707 -0.1073 0.070 Uiso 1 1 calc R
C31 C 0.1775(4) 0.6862(3) -0.1369(2) 0.0656(19) Uani 1 1 d .
H31A H 0.1794 0.6889 -0.1781 0.079 Uiso 1 1 calc R
H31B H 0.1490 0.7228 -0.1238 0.079 Uiso 1 1 calc R
H31C H 0.1298 0.6537 -0.1302 0.079 Uiso 1 1 calc R
C32 C 0.4136(5) 0.7306(2) -0.1098(2) 0.0575(17) Uani 1 1 d .
H32A H 0.4869 0.7223 -0.0877 0.069 Uiso 1 1 calc R
H32B H 0.3885 0.7686 -0.0981 0.069 Uiso 1 1 calc R
H32C H 0.4163 0.7315 -0.1511 0.069 Uiso 1 1 calc R
C33 C 0.5774(5) 0.8262(3) 0.1850(3) 0.0547(16) Uani 1 1 d .
C34 C 0.6453(5) 0.8747(2) 0.1890(3) 0.0593(18) Uani 1 1 d .
H34 H 0.6753 0.8954 0.2232 0.071 Uiso 1 1 calc R
C35 C 0.6611(5) 0.8871(2) 0.1349(3) 0.0525(16) Uani 1 1 d .
C36 C 0.7297(5) 0.9338(3) 0.1143(3) 0.078(2) Uani 1 1 d .
H36A H 0.7608 0.9591 0.1467 0.093 Uiso 1 1 calc R
H36B H 0.6838 0.9572 0.0844 0.093 Uiso 1 1 calc R
H36C H 0.7891 0.9156 0.0985 0.093 Uiso 1 1 calc R
C37 C 0.5363(5) 0.7939(3) 0.2316(3) 0.077(2) Uani 1 1 d .
H37A H 0.4579 0.7857 0.2194 0.093 Uiso 1 1 calc R
H37B H 0.5475 0.8178 0.2667 0.093 Uiso 1 1 calc R
H37C H 0.5765 0.7570 0.2395 0.093 Uiso 1 1 calc R
C40 C 0.4335(5) 0.5234(3) 0.2697(3) 0.079(2) Uani 1 1 d .
H40A H 0.4701 0.4981 0.3009 0.095 Uiso 1 1 calc R
H40B H 0.4019 0.4995 0.2363 0.095 Uiso 1 1 calc R
H40C H 0.3750 0.5455 0.2828 0.095 Uiso 1 1 calc R
C41 C 0.5944(6) 0.6217(3) 0.3099(3) 0.090(2) Uani 1 1 d .
H41A H 0.6299 0.5974 0.3422 0.108 Uiso 1 1 calc R
H41B H 0.5368 0.6453 0.3220 0.108 Uiso 1 1 calc R
H41C H 0.6490 0.6476 0.2980 0.108 Uiso 1 1 calc R
C42 C 0.6437(6) 0.5338(3) 0.2234(3) 0.096(3) Uani 1 1 d .
H42A H 0.6797 0.5074 0.2539 0.115 Uiso 1 1 calc R
H42B H 0.6977 0.5614 0.2135 0.115 Uiso 1 1 calc R
H42C H 0.6121 0.5109 0.1892 0.115 Uiso 1 1 calc R
C43 C -0.0085(4) 0.6183(2) 0.0326(2) 0.0402(14) Uani 1 1 d .
C44 C -0.0908(4) 0.5770(3) 0.0172(2) 0.0485(15) Uani 1 1 d .
H44 H -0.1505 0.5791 -0.0144 0.058 Uiso 1 1 calc R
C45 C -0.0687(4) 0.5326(2) 0.0563(2) 0.0426(14) Uani 1 1 d .
C46 C -0.1322(4) 0.4782(2) 0.0601(3) 0.0625(18) Uani 1 1 d .
H46A H -0.0848 0.4442 0.0585 0.075 Uiso 1 1 calc R
H46B H -0.1944 0.4766 0.0278 0.075 Uiso 1 1 calc R
H46C H -0.1593 0.4778 0.0965 0.075 Uiso 1 1 calc R
C47 C 0.0068(4) 0.6764(2) 0.0053(2) 0.0501(15) Uani 1 1 d .
H47A H 0.0849 0.6829 0.0056 0.060 Uiso 1 1 calc R
H47B H -0.0212 0.7077 0.0271 0.060 Uiso 1 1 calc R
H47C H -0.0335 0.6766 -0.0345 0.060 Uiso 1 1 calc R
C53 C 0.3450(4) 0.4956(2) 0.0973(2) 0.0381(13) Uani 1 1 d .
C54 C 0.3296(4) 0.4377(2) 0.1103(2) 0.0403(14) Uani 1 1 d .
H54 H 0.3759 0.4057 0.1054 0.048 Uiso 1 1 calc R
C55 C 0.2349(4) 0.4355(2) 0.1316(2) 0.0387(14) Uani 1 1 d .
C56 C 0.1777(4) 0.3831(2) 0.1508(2) 0.0528(16) Uani 1 1 d .
H56A H 0.1627 0.3901 0.1896 0.063 Uiso 1 1 calc R
H56B H 0.2247 0.3486 0.1515 0.063 Uiso 1 1 calc R
H56C H 0.1085 0.3765 0.1240 0.063 Uiso 1 1 calc R
C57 C 0.4327(4) 0.5225(2) 0.0706(2) 0.0435(14) Uani 1 1 d .
H57A H 0.4028 0.5562 0.0472 0.052 Uiso 1 1 calc R
H57B H 0.4602 0.4936 0.0461 0.052 Uiso 1 1 calc R
H57C H 0.4930 0.5355 0.1009 0.052 Uiso 1 1 calc R
C63 C 0.1899(4) 0.6133(2) 0.2613(2) 0.0433(14) Uani 1 1 d .
C64 C 0.1268(4) 0.5783(3) 0.2906(2) 0.0513(16) Uani 1 1 d .
H64 H 0.1195 0.5821 0.3298 0.062 Uiso 1 1 calc R
C65 C 0.0771(4) 0.5375(3) 0.2521(3) 0.0486(15) Uani 1 1 d .
C66 C -0.0001(5) 0.4896(3) 0.2609(3) 0.072(2) Uani 1 1 d .
H66A H -0.0673 0.4927 0.2317 0.086 Uiso 1 1 calc R
H66B H -0.0183 0.4931 0.2994 0.086 Uiso 1 1 calc R
H66C H 0.0346 0.4516 0.2573 0.086 Uiso 1 1 calc R
C67 C 0.2588(4) 0.6649(2) 0.2829(2) 0.0526(16) Uani 1 1 d .
H67A H 0.3212 0.6672 0.2630 0.063 Uiso 1 1 calc R
H67B H 0.2857 0.6607 0.3245 0.063 Uiso 1 1 calc R
H67C H 0.2148 0.7006 0.2756 0.063 Uiso 1 1 calc R
B1 B 0.5930(5) 0.8412(3) 0.0330(3) 0.0430(17) Uani 1 1 d .
H1B H 0.6449 0.8694 0.0199 0.052 Uiso 1 1 calc R
B2 B 0.0861(5) 0.5114(3) 0.1458(3) 0.0407(16) Uani 1 1 d .
H2B H 0.0412 0.4765 0.1520 0.049 Uiso 1 1 calc R
C1S C -0.0506(10) 0.5189(6) 0.4811(5) 0.176(7) Uani 1 1 d .
H1SA H -0.1153 0.4939 0.4672 0.212 Uiso 1 1 calc R
H1SB H -0.0724 0.5520 0.5034 0.212 Uiso 1 1 calc R
C2S C 0.0007(12) 0.5392(6) 0.4333(7) 0.216(8) Uani 1 1 d .
H2SA H 0.0209 0.5058 0.4107 0.259 Uiso 1 1 calc R
H2SB H 0.0671 0.5627 0.4477 0.259 Uiso 1 1 calc R
C3S C -0.0930(9) 0.5783(6) 0.3953(6) 0.211(8) Uani 1 1 d .
H3SA H -0.0663 0.5936 0.3616 0.253 Uiso 1 1 calc R
H3SB H -0.1114 0.6110 0.4186 0.253 Uiso 1 1 calc R
H3SC H -0.1584 0.5543 0.3824 0.253 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'
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_3
C1 Y1 N32 84.91(17) .
C1 Y1 C2 32.42(16) .
N32 Y1 C2 110.51(15) .
C1 Y1 N12 83.15(16) .
N32 Y1 N12 81.60(14) .
C2 Y1 N12 106.03(14) .
C1 Y1 N22 151.31(17) .
N32 Y1 N22 72.08(14) .
C2 Y1 N22 176.24(15) .
N12 Y1 N22 76.87(13) .
C1 Y1 C7 102.40(17) .
N32 Y1 C7 98.49(15) .
C2 Y1 C7 79.18(15) .
N12 Y1 C7 174.45(14) .
N22 Y1 C7 97.84(14) .
C1 Y1 C5 105.30(17) .
N32 Y1 C5 169.14(14) .
C2 Y1 C5 77.95(16) .
N12 Y1 C5 102.99(15) .
N22 Y1 C5 99.16(14) .
C7 Y1 C5 75.98(15) .
C1 Y1 C6 115.74(16) .
N32 Y1 C6 152.37(15) .
C2 Y1 C6 95.70(15) .
N12 Y1 C6 82.92(14) .
N22 Y1 C6 82.20(13) .
C7 Y1 C6 94.77(15) .
C5 Y1 C6 23.83(13) .
C1 Y1 Y2 79.27(14) .
N32 Y1 Y2 136.14(11) .
C2 Y1 Y2 46.95(11) .
N12 Y1 Y2 135.53(10) .
N22 Y1 Y2 129.29(9) .
C7 Y1 Y2 47.09(10) .
C5 Y1 Y2 45.21(11) .
C6 Y1 Y2 69.01(10) .
N42 Y2 N62 80.41(14) .
N42 Y2 C5 91.34(15) .
N62 Y2 C5 166.42(15) .
N42 Y2 N52 74.57(13) .
N62 Y2 N52 76.81(13) .
C5 Y2 N52 90.66(14) .
N42 Y2 C2 112.30(14) .
N62 Y2 C2 113.72(14) .
C5 Y2 C2 79.34(15) .
N52 Y2 C2 167.80(14) .
N42 Y2 C7 164.96(14) .
N62 Y2 C7 107.52(15) .
C5 Y2 C7 78.29(16) .
N52 Y2 C7 94.48(14) .
C2 Y2 C7 76.77(15) .
N42 Y2 C3 89.97(15) .
N62 Y2 C3 88.63(15) .
C5 Y2 C3 102.22(16) .
N52 Y2 C3 160.19(15) .
C2 Y2 C3 31.76(15) .
C7 Y2 C3 102.76(16) .
N42 Y2 C8 153.70(14) .
N62 Y2 C8 86.34(14) .
C5 Y2 C8 96.81(15) .
N52 Y2 C8 80.36(13) .
C2 Y2 C8 93.80(14) .
C7 Y2 C8 23.21(13) .
C3 Y2 C8 112.45(15) .
N42 Y2 C4 72.56(14) .
N62 Y2 C4 70.79(14) .
C5 Y2 C4 117.14(15) .
N52 Y2 C4 136.81(14) .
C2 Y2 C4 55.14(15) .
C7 Y2 C4 121.84(15) .
C3 Y2 C4 23.40(14) .
C8 Y2 C4 124.05(14) .
N42 Y2 Y1 132.10(10) .
N62 Y2 Y1 143.12(10) .
C5 Y2 Y1 49.18(11) .
N52 Y2 Y1 123.13(9) .
C2 Y2 Y1 44.73(11) .
C7 Y2 Y1 46.20(12) .
C3 Y2 Y1 76.45(13) .
C8 Y2 Y1 69.33(10) .
C4 Y2 Y1 99.75(11) .
C12 Si1 C1 109.4(3) .
C12 Si1 C10 109.3(3) .
C1 Si1 C10 109.2(3) .
C12 Si1 C11 107.2(4) .
C1 Si1 C11 112.2(3) .
C10 Si1 C11 109.5(3) .
C21 Si2 C20 108.8(3) .
C21 Si2 C4 106.3(3) .
C20 Si2 C4 112.7(3) .
C21 Si2 C22 110.9(4) .
C20 Si2 C22 109.0(4) .
C4 Si2 C22 109.2(3) .
C32 Si3 C30 109.2(3) .
C32 Si3 C31 111.7(3) .
C30 Si3 C31 109.6(3) .
C32 Si3 C6 112.3(2) .
C30 Si3 C6 107.0(2) .
C31 Si3 C6 106.9(2) .
C40 Si4 C41 111.5(3) .
C40 Si4 C8 111.3(3) .
C41 Si4 C8 106.8(3) .
C40 Si4 C42 110.0(3) .
C41 Si4 C42 109.4(3) .
C8 Si4 C42 107.7(3) .
C15 N11 N12 109.5(4) .
C15 N11 B1 129.1(5) .
N12 N11 B1 121.5(4) .
C13 N12 N11 106.1(4) .
C13 N12 Y1 132.7(4) .
N11 N12 Y1 120.5(3) .
C25 N21 N22 110.0(4) .
C25 N21 B1 129.1(4) .
N22 N21 B1 120.9(4) .
C23 N22 N21 105.8(4) .
C23 N22 Y1 133.9(3) .
N21 N22 Y1 119.8(3) .
C35 N31 N32 108.8(5) .
C35 N31 B1 129.2(5) .
N32 N31 B1 122.0(4) .
C33 N32 N31 107.1(4) .
C33 N32 Y1 131.4(4) .
N31 N32 Y1 120.3(3) .
C45 N41 N42 109.2(4) .
C45 N41 B2 129.3(5) .
N42 N41 B2 121.3(4) .
C43 N42 N41 106.5(4) .
C43 N42 Y2 131.2(3) .
N41 N42 Y2 121.7(3) .
C55 N51 N52 109.8(4) .
C55 N51 B2 129.1(4) .
N52 N51 B2 120.9(4) .
C53 N52 N51 105.8(4) .
C53 N52 Y2 134.6(3) .
N51 N52 Y2 118.4(3) .
C65 N61 N62 109.5(4) .
C65 N61 B2 129.3(5) .
N62 N61 B2 120.9(4) .
C63 N62 N61 107.3(4) .
C63 N62 Y2 131.0(3) .
N61 N62 Y2 121.0(3) .
C2 C1 Si1 126.5(4) .
C2 C1 Y1 80.8(3) .
Si1 C1 Y1 152.7(3) .
C1 C2 C3 127.6(5) .
C1 C2 Y1 66.8(3) .
C3 C2 Y1 165.4(4) .
C1 C2 Y2 154.6(4) .
C3 C2 Y2 77.5(3) .
Y1 C2 Y2 88.32(15) .
C4 C3 C2 166.9(6) .
C4 C3 Y2 96.5(4) .
C2 C3 Y2 70.7(3) .
C3 C4 Si2 159.2(5) .
C3 C4 Y2 60.1(3) .
Si2 C4 Y2 140.4(3) .
C6 C5 Y2 176.7(4) .
C6 C5 Y1 93.9(4) .
Y2 C5 Y1 85.62(15) .
C5 C6 Si3 167.3(5) .
C5 C6 Y1 62.3(3) .
Si3 C6 Y1 130.4(2) .
C8 C7 Y1 171.3(4) .
C8 C7 Y2 99.9(4) .
Y1 C7 Y2 86.70(15) .
C7 C8 Si4 169.4(5) .
C7 C8 Y2 56.9(3) .
Si4 C8 Y2 133.6(2) .
N12 C13 C14 109.7(5) .
N12 C13 C17 120.4(5) .
C14 C13 C17 129.8(5) .
C15 C14 C13 106.9(5) .
N11 C15 C14 107.7(5) .
N11 C15 C16 122.5(5) .
C14 C15 C16 129.8(5) .
N22 C23 C24 110.3(5) .
N22 C23 C27 121.2(5) .
C24 C23 C27 128.6(5) .
C25 C24 C23 106.2(5) .
N21 C25 C24 107.7(5) .
N21 C25 C26 123.6(5) .
C24 C25 C26 128.8(5) .
N32 C33 C34 109.3(6) .
N32 C33 C37 121.4(5) .
C34 C33 C37 129.3(6) .
C35 C34 C33 107.2(5) .
C34 C35 N31 107.7(5) .
C34 C35 C36 129.9(6) .
N31 C35 C36 122.4(6) .
N42 C43 C44 109.9(5) .
N42 C43 C47 120.7(5) .
C44 C43 C47 129.3(5) .
C45 C44 C43 106.4(5) .
N41 C45 C44 107.9(5) .
N41 C45 C46 123.6(5) .
C44 C45 C46 128.4(5) .
N52 C53 C54 110.2(5) .
N52 C53 C57 120.5(4) .
C54 C53 C57 129.3(5) .
C55 C54 C53 106.4(5) .
N51 C55 C54 107.8(5) .
N51 C55 C56 123.2(5) .
C54 C55 C56 128.9(5) .
N62 C63 C64 108.9(5) .
N62 C63 C67 122.5(5) .
C64 C63 C67 128.6(5) .
C65 C64 C63 106.6(5) .
N61 C65 C64 107.7(5) .
N61 C65 C66 123.4(5) .
C64 C65 C66 128.9(5) .
N11 B1 N31 112.1(5) .
N11 B1 N21 109.5(4) .
N31 B1 N21 110.0(4) .
N51 B2 N61 109.3(4) .
N51 B2 N41 109.2(4) .
N61 B2 N41 112.2(4) .
C2S C1S C1S 100.8(15) 3_566
C1S C2S C3S 103.5(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 C1 2.295(5) .
Y1 N32 2.444(4) .
Y1 C2 2.465(5) .
Y1 N12 2.471(4) .
Y1 N22 2.503(4) .
Y1 C7 2.532(5) .
Y1 C5 2.658(5) .
Y1 C6 2.996(5) .
Y1 Y2 3.5017(7) .
Y2 N42 2.389(4) .
Y2 N62 2.428(4) .
Y2 C5 2.492(5) .
Y2 N52 2.518(4) .
Y2 C2 2.560(5) .
Y2 C7 2.569(5) .
Y2 C3 2.649(5) .
Y2 C8 3.021(5) .
Y2 C4 3.035(5) .
Si1 C12 1.846(7) .
Si1 C1 1.847(5) .
Si1 C10 1.857(6) .
Si1 C11 1.886(7) .
Si2 C21 1.822(6) .
Si2 C20 1.831(6) .
Si2 C4 1.843(6) .
Si2 C22 1.845(7) .
Si3 C32 1.840(6) .
Si3 C30 1.845(6) .
Si3 C31 1.851(5) .
Si3 C6 1.852(6) .
Si4 C40 1.838(6) .
Si4 C41 1.839(6) .
Si4 C8 1.848(6) .
Si4 C42 1.849(6) .
N11 C15 1.356(6) .
N11 N12 1.377(5) .
N11 B1 1.530(7) .
N12 C13 1.342(6) .
N21 C25 1.347(6) .
N21 N22 1.380(5) .
N21 B1 1.545(7) .
N22 C23 1.339(6) .
N31 C35 1.362(6) .
N31 N32 1.377(5) .
N31 B1 1.533(7) .
N32 C33 1.333(6) .
N41 C45 1.355(6) .
N41 N42 1.379(5) .
N41 B2 1.547(7) .
N42 C43 1.334(6) .
N51 C55 1.347(6) .
N51 N52 1.375(5) .
N51 B2 1.532(7) .
N52 C53 1.340(6) .
N61 C65 1.340(6) .
N61 N62 1.369(5) .
N61 B2 1.536(7) .
N62 C63 1.331(6) .
C1 C2 1.339(6) .
C2 C3 1.428(7) .
C3 C4 1.213(7) .
C5 C6 1.213(6) .
C7 C8 1.209(6) .
C13 C14 1.384(7) .
C13 C17 1.494(7) .
C14 C15 1.357(7) .
C15 C16 1.501(7) .
C23 C24 1.385(7) .
C23 C27 1.487(6) .
C24 C25 1.372(7) .
C25 C26 1.496(7) .
C33 C34 1.386(7) .
C33 C37 1.492(8) .
C34 C35 1.358(8) .
C35 C36 1.502(8) .
C43 C44 1.389(7) .
C43 C47 1.505(7) .
C44 C45 1.364(7) .
C45 C46 1.485(7) .
C53 C54 1.379(6) .
C53 C57 1.490(6) .
C54 C55 1.363(7) .
C55 C56 1.505(7) .
C63 C64 1.391(7) .
C63 C67 1.490(7) .
C64 C65 1.368(7) .
C65 C66 1.495(7) .
C1S C2S 1.470(16) .
C1S C1S 1.64(2) 3_566
C2S C3S 1.603(18) .
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
C1 Y1 Y2 N42 82.15(18) .
N32 Y1 Y2 N42 153.04(19) .
C2 Y1 Y2 N42 79.3(2) .
N12 Y1 Y2 N42 13.64(18) .
N22 Y1 Y2 N42 -100.84(18) .
C7 Y1 Y2 N42 -159.52(19) .
C5 Y1 Y2 N42 -42.35(19) .
C6 Y1 Y2 N42 -40.96(16) .
C1 Y1 Y2 N62 -64.0(2) .
N32 Y1 Y2 N62 6.9(2) .
C2 Y1 Y2 N62 -66.8(2) .
N12 Y1 Y2 N62 -132.5(2) .
N22 Y1 Y2 N62 113.0(2) .
C7 Y1 Y2 N62 54.3(2) .
C5 Y1 Y2 N62 171.5(2) .
C6 Y1 Y2 N62 172.90(18) .
C1 Y1 Y2 C5 124.50(19) .
N32 Y1 Y2 C5 -164.6(2) .
C2 Y1 Y2 C5 121.7(2) .
N12 Y1 Y2 C5 56.00(19) .
N22 Y1 Y2 C5 -58.49(19) .
C7 Y1 Y2 C5 -117.2(2) .
C6 Y1 Y2 C5 1.40(18) .
C1 Y1 Y2 N52 -178.56(17) .
N32 Y1 Y2 N52 -107.67(18) .
C2 Y1 Y2 N52 178.60(18) .
N12 Y1 Y2 N52 112.93(17) .
N22 Y1 Y2 N52 -1.55(16) .
C7 Y1 Y2 N52 -60.23(18) .
C5 Y1 Y2 N52 56.94(18) .
C6 Y1 Y2 N52 58.33(14) .
C1 Y1 Y2 C2 2.8(2) .
N32 Y1 Y2 C2 73.7(2) .
N12 Y1 Y2 C2 -65.66(19) .
N22 Y1 Y2 C2 179.85(19) .
C7 Y1 Y2 C2 121.2(2) .
C5 Y1 Y2 C2 -121.7(2) .
C6 Y1 Y2 C2 -120.26(18) .
C1 Y1 Y2 C7 -118.3(2) .
N32 Y1 Y2 C7 -47.4(2) .
C2 Y1 Y2 C7 -121.2(2) .
N12 Y1 Y2 C7 173.2(2) .
N22 Y1 Y2 C7 58.68(19) .
C5 Y1 Y2 C7 117.2(2) .
C6 Y1 Y2 C7 118.57(18) .
C1 Y1 Y2 C3 4.77(17) .
N32 Y1 Y2 C3 75.66(18) .
C2 Y1 Y2 C3 1.92(19) .
N12 Y1 Y2 C3 -63.74(17) .
N22 Y1 Y2 C3 -178.23(17) .
C7 Y1 Y2 C3 123.09(18) .
C5 Y1 Y2 C3 -119.73(18) .
C6 Y1 Y2 C3 -118.34(15) .
C1 Y1 Y2 C8 -115.94(17) .
N32 Y1 Y2 C8 -45.05(17) .
C2 Y1 Y2 C8 -118.79(18) .
N12 Y1 Y2 C8 175.55(17) .
N22 Y1 Y2 C8 61.06(16) .
C7 Y1 Y2 C8 2.38(19) .
C5 Y1 Y2 C8 119.55(18) .
C6 Y1 Y2 C8 120.95(14) .
C1 Y1 Y2 C4 6.90(17) .
N32 Y1 Y2 C4 77.79(17) .
C2 Y1 Y2 C4 4.06(18) .
N12 Y1 Y2 C4 -61.60(16) .
N22 Y1 Y2 C4 -176.09(16) .
C7 Y1 Y2 C4 125.23(18) .
C5 Y1 Y2 C4 -117.60(17) .
C6 Y1 Y2 C4 -116.20(14) .
C15 N11 N12 C13 -0.1(5) .
B1 N11 N12 C13 179.6(5) .
C15 N11 N12 Y1 -171.8(3) .
B1 N11 N12 Y1 7.8(6) .
C1 Y1 N12 C13 -53.8(4) .
N32 Y1 N12 C13 -139.7(4) .
C2 Y1 N12 C13 -30.6(5) .
N22 Y1 N12 C13 146.9(5) .
C7 Y1 N12 C13 129.0(14) .
C5 Y1 N12 C13 50.4(5) .
C6 Y1 N12 C13 63.3(4) .
Y2 Y1 N12 C13 13.2(5) .
C1 Y1 N12 N11 115.3(3) .
N32 Y1 N12 N11 29.5(3) .
C2 Y1 N12 N11 138.5(3) .
N22 Y1 N12 N11 -44.0(3) .
C7 Y1 N12 N11 -61.8(16) .
C5 Y1 N12 N11 -140.5(3) .
C6 Y1 N12 N11 -127.6(3) .
Y2 Y1 N12 N11 -177.6(2) .
C25 N21 N22 C23 1.7(6) .
B1 N21 N22 C23 -176.3(5) .
C25 N21 N22 Y1 -170.6(3) .
B1 N21 N22 Y1 11.4(6) .
C1 Y1 N22 C23 177.2(4) .
N32 Y1 N22 C23 138.9(5) .
C2 Y1 N22 C23 5(2) .
N12 Y1 N22 C23 -135.8(5) .
C7 Y1 N22 C23 42.5(5) .
C5 Y1 N22 C23 -34.5(5) .
C6 Y1 N22 C23 -51.3(5) .
Y2 Y1 N22 C23 3.3(5) .
C1 Y1 N22 N21 -13.1(5) .
N32 Y1 N22 N21 -51.4(3) .
C2 Y1 N22 N21 175(2) .
N12 Y1 N22 N21 33.9(3) .
C7 Y1 N22 N21 -147.8(3) .
C5 Y1 N22 N21 135.2(3) .
C6 Y1 N22 N21 118.4(3) .
Y2 Y1 N22 N21 173.0(3) .
C35 N31 N32 C33 -0.7(6) .
B1 N31 N32 C33 178.8(5) .
C35 N31 N32 Y1 168.4(3) .
B1 N31 N32 Y1 -12.1(6) .
C1 Y1 N32 C33 55.1(5) .
C2 Y1 N32 C33 34.8(5) .
N12 Y1 N32 C33 138.9(5) .
N22 Y1 N32 C33 -142.3(5) .
C7 Y1 N32 C33 -46.7(5) .
C5 Y1 N32 C33 -105.2(9) .
C6 Y1 N32 C33 -164.6(4) .
Y2 Y1 N32 C33 -13.7(5) .
C1 Y1 N32 N31 -111.0(3) .
C2 Y1 N32 N31 -131.3(3) .
N12 Y1 N32 N31 -27.2(3) .
N22 Y1 N32 N31 51.6(3) .
C7 Y1 N32 N31 147.2(3) .
C5 Y1 N32 N31 88.7(9) .
C6 Y1 N32 N31 29.4(5) .
Y2 Y1 N32 N31 -179.8(2) .
C45 N41 N42 C43 2.0(5) .
B2 N41 N42 C43 178.1(4) .
C45 N41 N42 Y2 -169.9(3) .
B2 N41 N42 Y2 6.3(6) .
N62 Y2 N42 C43 151.3(5) .
C5 Y2 N42 C43 -39.5(4) .
N52 Y2 N42 C43 -129.8(5) .
C2 Y2 N42 C43 39.5(5) .
C7 Y2 N42 C43 -85.5(7) .
C3 Y2 N42 C43 62.7(4) .
C8 Y2 N42 C43 -147.9(4) .
C4 Y2 N42 C43 78.6(4) .
Y1 Y2 N42 C43 -8.9(5) .
N62 Y2 N42 N41 -39.1(3) .
C5 Y2 N42 N41 130.1(3) .
N52 Y2 N42 N41 39.8(3) .
C2 Y2 N42 N41 -150.9(3) .
C7 Y2 N42 N41 84.2(7) .
C3 Y2 N42 N41 -127.7(3) .
C8 Y2 N42 N41 21.7(5) .
C4 Y2 N42 N41 -111.8(4) .
Y1 Y2 N42 N41 160.8(3) .
C55 N51 N52 C53 1.8(5) .
B2 N51 N52 C53 -174.0(4) .
C55 N51 N52 Y2 -167.3(3) .
B2 N51 N52 Y2 16.9(5) .
N42 Y2 N52 C53 142.6(5) .
N62 Y2 N52 C53 -133.9(5) .
C5 Y2 N52 C53 51.4(5) .
C2 Y2 N52 C53 16.7(9) .
C7 Y2 N52 C53 -26.9(5) .
C3 Y2 N52 C53 -177.6(5) .
C8 Y2 N52 C53 -45.4(5) .
C4 Y2 N52 C53 -175.9(4) .
Y1 Y2 N52 C53 12.0(5) .
N42 Y2 N52 N51 -52.2(3) .
N62 Y2 N52 N51 31.4(3) .
C5 Y2 N52 N51 -143.4(3) .
C2 Y2 N52 N51 -178.0(6) .
C7 Y2 N52 N51 138.3(3) .
C3 Y2 N52 N51 -12.3(6) .
C8 Y2 N52 N51 119.8(3) .
C4 Y2 N52 N51 -10.6(4) .
Y1 Y2 N52 N51 177.3(3) .
C65 N61 N62 C63 -0.2(6) .
B2 N61 N62 C63 -174.8(4) .
C65 N61 N62 Y2 -171.2(3) .
B2 N61 N62 Y2 14.1(6) .
N42 Y2 N62 C63 -139.8(5) .
C5 Y2 N62 C63 166.9(5) .
N52 Y2 N62 C63 143.9(5) .
C2 Y2 N62 C63 -29.6(5) .
C7 Y2 N62 C63 53.3(5) .
C3 Y2 N62 C63 -49.6(4) .
C8 Y2 N62 C63 63.0(4) .
C4 Y2 N62 C63 -65.1(4) .
Y1 Y2 N62 C63 15.4(5) .
N42 Y2 N62 N61 28.9(3) .
C5 Y2 N62 N61 -24.4(8) .
N52 Y2 N62 N61 -47.4(3) .
C2 Y2 N62 N61 139.1(3) .
C7 Y2 N62 N61 -138.0(3) .
C3 Y2 N62 N61 119.1(3) .
C8 Y2 N62 N61 -128.3(3) .
C4 Y2 N62 N61 103.6(3) .
Y1 Y2 N62 N61 -175.9(2) .
C12 Si1 C1 C2 70.5(6) .
C10 Si1 C1 C2 -170.0(5) .
C11 Si1 C1 C2 -48.4(6) .
C12 Si1 C1 Y1 -112.9(7) .
C10 Si1 C1 Y1 6.7(7) .
C11 Si1 C1 Y1 128.3(6) .
N32 Y1 C1 C2 -142.8(3) .
N12 Y1 C1 C2 135.1(3) .
N22 Y1 C1 C2 -179.0(3) .
C7 Y1 C1 C2 -45.2(3) .
C5 Y1 C1 C2 33.4(3) .
C6 Y1 C1 C2 56.4(3) .
Y2 Y1 C1 C2 -3.9(3) .
N32 Y1 C1 Si1 39.9(6) .
C2 Y1 C1 Si1 -177.3(8) .
N12 Y1 C1 Si1 -42.2(6) .
N22 Y1 C1 Si1 3.6(9) .
C7 Y1 C1 Si1 137.5(6) .
C5 Y1 C1 Si1 -143.9(6) .
C6 Y1 C1 Si1 -120.9(6) .
Y2 Y1 C1 Si1 178.8(6) .
Si1 C1 C2 C3 1.2(8) .
Y1 C1 C2 C3 -177.2(5) .
Si1 C1 C2 Y1 178.5(5) .
Si1 C1 C2 Y2 -169.3(5) .
Y1 C1 C2 Y2 12.2(9) .
N32 Y1 C2 C1 40.0(3) .
N12 Y1 C2 C1 -46.8(3) .
N22 Y1 C2 C1 173(2) .
C7 Y1 C2 C1 135.1(3) .
C5 Y1 C2 C1 -147.1(3) .
C6 Y1 C2 C1 -131.1(3) .
Y2 Y1 C2 C1 174.8(4) .
C1 Y1 C2 C3 171.3(16) .
N32 Y1 C2 C3 -148.7(14) .
N12 Y1 C2 C3 124.5(14) .
N22 Y1 C2 C3 -16(3) .
C7 Y1 C2 C3 -53.6(14) .
C5 Y1 C2 C3 24.2(14) .
C6 Y1 C2 C3 40.2(14) .
Y2 Y1 C2 C3 -13.9(13) .
C1 Y1 C2 Y2 -174.8(4) .
N32 Y1 C2 Y2 -134.75(13) .
N12 Y1 C2 Y2 138.39(13) .
N22 Y1 C2 Y2 -2(2) .
C7 Y1 C2 Y2 -39.65(14) .
C5 Y1 C2 Y2 38.14(14) .
C6 Y1 C2 Y2 54.14(14) .
N42 Y2 C2 C1 -139.2(8) .
N62 Y2 C2 C1 131.7(9) .
C5 Y2 C2 C1 -52.2(9) .
N52 Y2 C2 C1 -16.8(13) .
C7 Y2 C2 C1 28.1(9) .
C3 Y2 C2 C1 172.3(10) .
C8 Y2 C2 C1 44.0(9) .
C4 Y2 C2 C1 173.6(9) .
Y1 Y2 C2 C1 -11.2(8) .
N42 Y2 C2 C3 48.4(3) .
N62 Y2 C2 C3 -40.6(3) .
C5 Y2 C2 C3 135.5(3) .
N52 Y2 C2 C3 170.9(6) .
C7 Y2 C2 C3 -144.2(3) .
C8 Y2 C2 C3 -128.3(3) .
C4 Y2 C2 C3 1.3(3) .
Y1 Y2 C2 C3 176.4(3) .
N42 Y2 C2 Y1 -128.00(14) .
N62 Y2 C2 Y1 142.94(13) .
C5 Y2 C2 Y1 -40.95(14) .
N52 Y2 C2 Y1 -5.6(7) .
C7 Y2 C2 Y1 39.38(14) .
C3 Y2 C2 Y1 -176.4(3) .
C8 Y2 C2 Y1 55.27(15) .
C4 Y2 C2 Y1 -175.1(2) .
C1 C2 C3 C4 172(2) .
Y1 C2 C3 C4 2(4) .
Y2 C2 C3 C4 -12(2) .
C1 C2 C3 Y2 -175.9(6) .
Y1 C2 C3 Y2 14.3(14) .
N42 Y2 C3 C4 41.1(4) .
N62 Y2 C3 C4 -39.3(4) .
C5 Y2 C3 C4 132.4(4) .
N52 Y2 C3 C4 2.9(7) .
C2 Y2 C3 C4 177.3(6) .
C7 Y2 C3 C4 -147.0(4) .
C8 Y2 C3 C4 -124.8(4) .
Y1 Y2 C3 C4 174.7(4) .
N42 Y2 C3 C2 -136.2(3) .
N62 Y2 C3 C2 143.4(3) .
C5 Y2 C3 C2 -44.8(3) .
N52 Y2 C3 C2 -174.3(4) .
C7 Y2 C3 C2 35.7(3) .
C8 Y2 C3 C2 57.9(3) .
C4 Y2 C3 C2 -177.3(6) .
Y1 Y2 C3 C2 -2.6(3) .
C2 C3 C4 Si2 -160.3(17) .
Y2 C3 C4 Si2 -171.7(13) .
C2 C3 C4 Y2 11(2) .
C21 Si2 C4 C3 36.7(15) .
C20 Si2 C4 C3 155.8(14) .
C22 Si2 C4 C3 -83.0(14) .
C21 Si2 C4 Y2 -132.0(4) .
C20 Si2 C4 Y2 -13.0(5) .
C22 Si2 C4 Y2 108.3(5) .
N42 Y2 C4 C3 -136.5(4) .
N62 Y2 C4 C3 137.9(4) .
C5 Y2 C4 C3 -54.1(4) .
N52 Y2 C4 C3 -178.5(3) .
C2 Y2 C4 C3 -1.8(4) .
C7 Y2 C4 C3 38.7(4) .
C8 Y2 C4 C3 66.3(4) .
Y1 Y2 C4 C3 -5.2(4) .
N42 Y2 C4 Si2 38.9(4) .
N62 Y2 C4 Si2 -46.7(4) .
C5 Y2 C4 Si2 121.3(4) .
N52 Y2 C4 Si2 -3.1(5) .
C2 Y2 C4 Si2 173.7(5) .
C7 Y2 C4 Si2 -145.9(4) .
C3 Y2 C4 Si2 175.4(7) .
C8 Y2 C4 Si2 -118.3(4) .
Y1 Y2 C4 Si2 170.2(4) .
N42 Y2 C5 C6 68(8) .
N62 Y2 C5 C6 121(8) .
N52 Y2 C5 C6 143(8) .
C2 Y2 C5 C6 -44(8) .
C7 Y2 C5 C6 -123(8) .
C3 Y2 C5 C6 -22(8) .
C8 Y2 C5 C6 -137(8) .
C4 Y2 C5 C6 -3(8) .
Y1 Y2 C5 C6 -82(8) .
N42 Y2 C5 Y1 150.00(13) .
N62 Y2 C5 Y1 -157.8(5) .
N52 Y2 C5 Y1 -135.42(13) .
C2 Y2 C5 Y1 37.55(13) .
C7 Y2 C5 Y1 -40.98(13) .
C3 Y2 C5 Y1 59.74(16) .
C8 Y2 C5 Y1 -55.05(14) .
C4 Y2 C5 Y1 78.96(16) .
C1 Y1 C5 C6 119.7(4) .
N32 Y1 C5 C6 -80.7(9) .
C2 Y1 C5 C6 137.3(4) .
N12 Y1 C5 C6 33.4(4) .
N22 Y1 C5 C6 -45.2(4) .
C7 Y1 C5 C6 -141.0(4) .
Y2 Y1 C5 C6 176.8(4) .
C1 Y1 C5 Y2 -57.08(18) .
N32 Y1 C5 Y2 102.6(8) .
C2 Y1 C5 Y2 -39.50(14) .
N12 Y1 C5 Y2 -143.42(13) .
N22 Y1 C5 Y2 138.06(13) .
C7 Y1 C5 Y2 42.19(14) .
C6 Y1 C5 Y2 -176.8(4) .
Y2 C5 C6 Si3 -97(8) .
Y1 C5 C6 Si3 -178.2(19) .
Y2 C5 C6 Y1 81(8) .
C32 Si3 C6 C5 -178(2) .
C30 Si3 C6 C5 -58(2) .
C31 Si3 C6 C5 59(2) .
C32 Si3 C6 Y1 4.2(4) .
C30 Si3 C6 Y1 124.1(3) .
C31 Si3 C6 Y1 -118.6(3) .
C1 Y1 C6 C5 -68.5(4) .
N32 Y1 C6 C5 156.4(3) .
C2 Y1 C6 C5 -41.8(4) .
N12 Y1 C6 C5 -147.3(4) .
N22 Y1 C6 C5 135.0(4) .
C7 Y1 C6 C5 37.8(4) .
Y2 Y1 C6 C5 -2.5(3) .
C1 Y1 C6 Si3 111.0(3) .
N32 Y1 C6 Si3 -24.2(5) .
C2 Y1 C6 Si3 137.7(3) .
N12 Y1 C6 Si3 32.2(3) .
N22 Y1 C6 Si3 -45.5(3) .
C7 Y1 C6 Si3 -142.8(3) .
C5 Y1 C6 Si3 179.5(6) .
Y2 Y1 C6 Si3 177.0(3) .
C1 Y1 C7 C8 -78(3) .
N32 Y1 C7 C8 9(3) .
C2 Y1 C7 C8 -100(3) .
N12 Y1 C7 C8 100(3) .
N22 Y1 C7 C8 82(3) .
C5 Y1 C7 C8 180(100) .
C6 Y1 C7 C8 165(3) .
Y2 Y1 C7 C8 -140(3) .
C1 Y1 C7 Y2 62.32(18) .
N32 Y1 C7 Y2 148.94(14) .
C2 Y1 C7 Y2 39.54(14) .
N12 Y1 C7 Y2 -120.6(15) .
N22 Y1 C7 Y2 -138.13(13) .
C5 Y1 C7 Y2 -40.60(14) .
C6 Y1 C7 Y2 -55.37(14) .
N42 Y2 C7 C8 -95.0(7) .
N62 Y2 C7 C8 25.1(4) .
C5 Y2 C7 C8 -142.2(4) .
N52 Y2 C7 C8 -52.5(4) .
C2 Y2 C7 C8 136.1(4) .
C3 Y2 C7 C8 117.7(4) .
C4 Y2 C7 C8 103.0(4) .
Y1 Y2 C7 C8 174.3(4) .
N42 Y2 C7 Y1 90.6(6) .
N62 Y2 C7 Y1 -149.25(13) .
C5 Y2 C7 Y1 43.44(14) .
N52 Y2 C7 Y1 133.18(13) .
C2 Y2 C7 Y1 -38.21(14) .
C3 Y2 C7 Y1 -56.62(17) .
C8 Y2 C7 Y1 -174.3(4) .
C4 Y2 C7 Y1 -71.38(19) .
Y1 C7 C8 Si4 -46(5) .
Y2 C7 C8 Si4 175(3) .
Y1 C7 C8 Y2 139(3) .
C40 Si4 C8 C7 -174(3) .
C41 Si4 C8 C7 64(3) .
C42 Si4 C8 C7 -53(3) .
C40 Si4 C8 Y2 0.5(4) .
C41 Si4 C8 Y2 -121.5(4) .
C42 Si4 C8 Y2 121.1(4) .
N42 Y2 C8 C7 144.3(4) .
N62 Y2 C8 C7 -156.1(4) .
C5 Y2 C8 C7 37.2(4) .
N52 Y2 C8 C7 126.7(4) .
C2 Y2 C8 C7 -42.5(4) .
C3 Y2 C8 C7 -69.1(4) .
C4 Y2 C8 C7 -92.3(4) .
Y1 Y2 C8 C7 -4.4(3) .
N42 Y2 C8 Si4 -34.5(6) .
N62 Y2 C8 Si4 25.1(3) .
C5 Y2 C8 Si4 -141.6(3) .
N52 Y2 C8 Si4 -52.1(3) .
C2 Y2 C8 Si4 138.7(3) .
C7 Y2 C8 Si4 -178.8(6) .
C3 Y2 C8 Si4 112.1(3) .
C4 Y2 C8 Si4 88.9(4) .
Y1 Y2 C8 Si4 176.8(4) .
N11 N12 C13 C14 -0.2(5) .
Y1 N12 C13 C14 170.1(3) .
N11 N12 C13 C17 -179.7(4) .
Y1 N12 C13 C17 -9.4(7) .
N12 C13 C14 C15 0.4(6) .
C17 C13 C14 C15 179.9(5) .
N12 N11 C15 C14 0.4(6) .
B1 N11 C15 C14 -179.3(5) .
N12 N11 C15 C16 -179.5(5) .
B1 N11 C15 C16 0.8(8) .
C13 C14 C15 N11 -0.5(6) .
C13 C14 C15 C16 179.4(5) .
N21 N22 C23 C24 -2.1(6) .
Y1 N22 C23 C24 168.6(4) .
N21 N22 C23 C27 178.0(4) .
Y1 N22 C23 C27 -11.2(8) .
N22 C23 C24 C25 1.7(6) .
C27 C23 C24 C25 -178.4(5) .
N22 N21 C25 C24 -0.6(6) .
B1 N21 C25 C24 177.2(5) .
N22 N21 C25 C26 -180.0(5) .
B1 N21 C25 C26 -2.2(9) .
C23 C24 C25 N21 -0.7(6) .
C23 C24 C25 C26 178.7(6) .
N31 N32 C33 C34 1.2(6) .
Y1 N32 C33 C34 -166.3(4) .
N31 N32 C33 C37 -178.7(5) .
Y1 N32 C33 C37 13.9(8) .
N32 C33 C34 C35 -1.2(7) .
C37 C33 C34 C35 178.6(6) .
C33 C34 C35 N31 0.7(7) .
C33 C34 C35 C36 -178.2(6) .
N32 N31 C35 C34 0.0(6) .
B1 N31 C35 C34 -179.4(5) .
N32 N31 C35 C36 179.0(5) .
B1 N31 C35 C36 -0.4(9) .
N41 N42 C43 C44 -1.6(6) .
Y2 N42 C43 C44 169.2(3) .
N41 N42 C43 C47 177.8(4) .
Y2 N42 C43 C47 -11.4(7) .
N42 C43 C44 C45 0.6(6) .
C47 C43 C44 C45 -178.7(5) .
N42 N41 C45 C44 -1.6(6) .
B2 N41 C45 C44 -177.4(5) .
N42 N41 C45 C46 -179.8(5) .
B2 N41 C45 C46 4.4(8) .
C43 C44 C45 N41 0.6(6) .
C43 C44 C45 C46 178.8(5) .
N51 N52 C53 C54 -1.8(6) .
Y2 N52 C53 C54 164.7(3) .
N51 N52 C53 C57 176.7(4) .
Y2 N52 C53 C57 -16.8(7) .
N52 C53 C54 C55 1.1(6) .
C57 C53 C54 C55 -177.2(5) .
N52 N51 C55 C54 -1.2(5) .
B2 N51 C55 C54 174.2(5) .
N52 N51 C55 C56 -179.2(4) .
B2 N51 C55 C56 -3.8(8) .
C53 C54 C55 N51 0.0(6) .
C53 C54 C55 C56 177.9(5) .
N61 N62 C63 C64 0.2(6) .
Y2 N62 C63 C64 170.1(3) .
N61 N62 C63 C67 -178.8(5) .
Y2 N62 C63 C67 -9.0(8) .
N62 C63 C64 C65 -0.2(6) .
C67 C63 C64 C65 178.8(5) .
N62 N61 C65 C64 0.0(6) .
B2 N61 C65 C64 174.1(5) .
N62 N61 C65 C66 179.6(5) .
B2 N61 C65 C66 -6.3(9) .
C63 C64 C65 N61 0.1(6) .
C63 C64 C65 C66 -179.5(6) .
C15 N11 B1 N31 115.3(6) .
N12 N11 B1 N31 -64.3(6) .
C15 N11 B1 N21 -122.3(5) .
N12 N11 B1 N21 58.1(6) .
C35 N31 B1 N11 -113.0(6) .
N32 N31 B1 N11 67.6(6) .
C35 N31 B1 N21 124.8(5) .
N32 N31 B1 N21 -54.5(6) .
C25 N21 B1 N11 112.5(6) .
N22 N21 B1 N11 -69.9(6) .
C25 N21 B1 N31 -123.8(6) .
N22 N21 B1 N31 53.7(6) .
C55 N51 B2 N61 112.1(5) .
N52 N51 B2 N61 -73.0(5) .
C55 N51 B2 N41 -124.8(5) .
N52 N51 B2 N41 50.1(6) .
C65 N61 B2 N51 -119.1(6) .
N62 N61 B2 N51 54.4(6) .
C65 N61 B2 N41 119.6(6) .
N62 N61 B2 N41 -66.9(6) .
C45 N41 B2 N51 108.7(6) .
N42 N41 B2 N51 -66.7(6) .
C45 N41 B2 N61 -130.0(5) .
N42 N41 B2 N61 54.7(6) .
C1S C1S C2S C3S -178.2(10) 3_566
