#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:47:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179306 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/03/4320340.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_4320340
loop_
_publ_author_name
'Jack Silver'
'Christopher S. Frampton'
'George R. Fern'
'Dominic A. Davies'
'John R. Miller'
'Jose L. Sosa-Sanchez'
_publ_contact_author
;
Dr Christopher S. Frampton
Department of Chemistry
Roche Discovery Welwyn
Welwyn Garden City
Hertfordshire
AL7 3AY
U.K.
;
_publ_contact_author_email       christopher.frampton@roche.com
_publ_contact_author_fax         44(1707)366907
_publ_contact_author_phone       44(1707)366272
_publ_section_title
;
 Novel Seven Coordination Geometry of Sn(IV): Crystal Structures of
 Phthalocyaninato Bis(undecylcarboxylato)Sn(IV), Its Si(IV) Analogue, and
 Phthalocyaninato Bis(chloro)silicon(IV). The Electrochemistry of the
 Si(IV) Analogue and Related Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5434
_journal_page_last               5439
_journal_paper_doi               10.1021/ic001120a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C56 H62 N8 O4 Si'
_chemical_formula_weight         939.23
_chemical_name_systematic
; 
Phthalocyaninato bis(undecylcarboxylato)Silicon(IV) 
;
_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                105.797(10)
_cell_angle_beta                 100.621(11)
_cell_angle_gamma                93.939(12)
_cell_formula_units_Z            2
_cell_length_a                   8.9976(14)
_cell_length_b                   15.522(2)
_cell_length_c                   19.031(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      1.50
_cell_volume                     2493.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(1)
_diffrn_measurement_device_type  'Enraf-Nonius CAD4R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9059
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         8769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0494
_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)+(0.0928P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                5182
_reflns_number_total             8769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001120a_1.cif
_cod_data_source_block           newg6
_cod_original_cell_volume        2493.9(6)
_cod_database_code               4320340
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1A Si 1.0000 0.0000 0.0000 0.0335(2) Uani 1 2 d S . .
O1A O 1.18713(17) -0.00759(11) 0.04017(9) 0.0396(4) Uani 1 1 d . . .
O2A O 1.2362(2) 0.07094(16) 0.16044(11) 0.0750(7) Uani 1 1 d . . .
N1A N 1.1280(2) 0.17088(14) -0.05909(11) 0.0439(5) Uani 1 1 d . . .
N2A N 1.0268(2) 0.12819(13) 0.03819(10) 0.0346(5) Uani 1 1 d . . .
N3A N 0.9314(2) 0.14943(14) 0.15202(11) 0.0409(5) Uani 1 1 d . . .
N4A N 0.9253(2) -0.00885(13) 0.08560(10) 0.0354(5) Uani 1 1 d . . .
C1A C 1.0821(3) 0.18828(17) 0.00495(13) 0.0388(6) Uani 1 1 d . . .
C2A C 1.0847(3) 0.28025(17) 0.05055(14) 0.0414(6) Uani 1 1 d . . .
C3A C 1.1337(3) 0.36258(18) 0.04254(16) 0.0563(8) Uani 1 1 d . . .
H3AA H 1.1735 0.3666 0.0016 0.068 Uiso 1 1 calc R . .
C4A C 1.1211(4) 0.43868(19) 0.09805(17) 0.0610(8) Uani 1 1 d . . .
H4AA H 1.1525 0.4952 0.0942 0.073 Uiso 1 1 calc R . .
C5A C 1.0627(3) 0.43282(19) 0.15951(16) 0.0551(7) Uani 1 1 d . . .
H5AA H 1.0574 0.4855 0.1962 0.066 Uiso 1 1 calc R . .
C6A C 1.0129(3) 0.35129(17) 0.16737(14) 0.0457(6) Uani 1 1 d . . .
H6AA H 0.9729 0.3477 0.2084 0.055 Uiso 1 1 calc R . .
C7A C 1.0242(3) 0.27382(17) 0.11168(13) 0.0392(6) Uani 1 1 d . . .
C8A C 0.9894(3) 0.17906(16) 0.10298(13) 0.0362(6) Uani 1 1 d . . .
C9A C 0.9050(3) 0.06187(17) 0.14412(13) 0.0380(6) Uani 1 1 d . . .
C10A C 0.8464(3) 0.02790(17) 0.19827(13) 0.0413(6) Uani 1 1 d . . .
C11A C 0.8085(3) 0.07175(19) 0.26592(14) 0.0498(7) Uani 1 1 d . . .
H11A H 0.8213 0.1343 0.2846 0.060 Uiso 1 1 calc R . .
C12A C 0.7510(3) 0.0171(2) 0.30349(15) 0.0588(8) Uani 1 1 d . . .
H12A H 0.7243 0.0436 0.3487 0.071 Uiso 1 1 calc R . .
C13A C 0.7319(4) -0.0761(2) 0.27577(16) 0.0602(8) Uani 1 1 d . . .
H13A H 0.6915 -0.1105 0.3025 0.072 Uiso 1 1 calc R . .
C14A C 0.7712(3) -0.1190(2) 0.20970(15) 0.0551(7) Uani 1 1 d . . .
H14A H 0.7600 -0.1817 0.1916 0.066 Uiso 1 1 calc R . .
C15A C 0.8281(3) -0.06495(18) 0.17144(13) 0.0433(6) Uani 1 1 d . . .
C16A C 0.8785(3) -0.08677(17) 0.10059(13) 0.0386(6) Uani 1 1 d . . .
C17A C 1.2753(3) 0.02349(17) 0.10740(14) 0.0435(6) Uani 1 1 d . . .
C18A C 1.4344(3) -0.0023(2) 0.11202(16) 0.0569(8) Uani 1 1 d . . .
H18A H 1.4654 -0.0163 0.1588 0.068 Uiso 1 1 calc R . .
H18B H 1.5023 0.0498 0.1136 0.068 Uiso 1 1 calc R . .
C19A C 1.4568(3) -0.0815(2) 0.04912(17) 0.0574(8) Uani 1 1 d . . .
H19A H 1.4097 -0.0729 0.0018 0.069 Uiso 1 1 calc R . .
H19B H 1.5651 -0.0817 0.0506 0.069 Uiso 1 1 calc R . .
C20A C 1.3919(4) -0.1720(2) 0.05215(17) 0.0645(8) Uani 1 1 d . . .
H20A H 1.2841 -0.1716 0.0520 0.077 Uiso 1 1 calc R . .
H20B H 1.4412 -0.1818 0.0986 0.077 Uiso 1 1 calc R . .
C21A C 1.4120(4) -0.2489(2) -0.01231(19) 0.0729(9) Uani 1 1 d . . .
H21A H 1.5199 -0.2482 -0.0121 0.088 Uiso 1 1 calc R . .
H21B H 1.3628 -0.2383 -0.0585 0.088 Uiso 1 1 calc R . .
C22A C 1.3494(4) -0.3420(2) -0.0123(2) 0.0769(10) Uani 1 1 d . . .
H22A H 1.2418 -0.3429 -0.0115 0.092 Uiso 1 1 calc R . .
H22B H 1.4006 -0.3539 0.0330 0.092 Uiso 1 1 calc R . .
C23A C 1.3690(4) -0.4168(2) -0.0796(2) 0.0822(10) Uani 1 1 d . . .
H23A H 1.3203 -0.4035 -0.1247 0.099 Uiso 1 1 calc R . .
H23B H 1.4769 -0.4163 -0.0795 0.099 Uiso 1 1 calc R . .
C24A C 1.3057(5) -0.5089(3) -0.0825(2) 0.0924(12) Uani 1 1 d . . .
H24A H 1.3661 -0.5261 -0.0418 0.111 Uiso 1 1 calc R . .
H24B H 1.2029 -0.5069 -0.0739 0.111 Uiso 1 1 calc R . .
C25A C 1.3010(11) -0.5794(4) -0.1526(4) 0.213(4) Uani 1 1 d . . .
H25A H 1.3178 -0.6325 -0.1362 0.255 Uiso 1 1 calc R . .
H25D H 1.1942 -0.5890 -0.1771 0.255 Uiso 1 1 calc R . .
C26A C 1.3648(12) -0.5898(4) -0.2038(4) 0.228(5) Uani 1 1 d . . .
H26A H 1.4705 -0.5890 -0.1805 0.273 Uiso 1 1 calc R . .
H26D H 1.3606 -0.5332 -0.2160 0.273 Uiso 1 1 calc R . .
C27A C 1.3461(9) -0.6573(4) -0.2770(4) 0.168(3) Uani 1 1 d . . .
H27A H 1.3028 -0.7139 -0.2723 0.202 Uiso 1 1 calc R . .
H27B H 1.2702 -0.6394 -0.3117 0.202 Uiso 1 1 calc R . .
C28A C 1.4689(9) -0.6749(5) -0.3102(5) 0.205(4) Uani 1 1 d . . .
H28A H 1.4498 -0.7350 -0.3439 0.308 Uiso 1 1 calc R . .
H28B H 1.5587 -0.6697 -0.2724 0.308 Uiso 1 1 calc R . .
H28C H 1.4836 -0.6323 -0.3374 0.308 Uiso 1 1 calc R . .
Si1B Si 1.0000 0.5000 0.5000 0.0349(2) Uani 1 2 d S . .
O1B O 1.06530(19) 0.57979(11) 0.45950(9) 0.0420(4) Uani 1 1 d . . .
O2B O 1.0571(3) 0.51257(15) 0.33914(12) 0.0875(8) Uani 1 1 d . . .
N1B N 1.3615(2) 0.46318(14) 0.55568(11) 0.0438(5) Uani 1 1 d . . .
N2B N 1.1293(2) 0.41622(13) 0.45988(10) 0.0375(5) Uani 1 1 d . . .
N3B N 0.9590(2) 0.32334(13) 0.34639(11) 0.0408(5) Uani 1 1 d . . .
N4B N 0.8396(2) 0.44500(13) 0.41570(10) 0.0368(5) Uani 1 1 d . . .
C1B C 1.2787(3) 0.41140(17) 0.49194(13) 0.0400(6) Uani 1 1 d . . .
C2B C 1.3375(3) 0.33755(17) 0.44492(14) 0.0428(6) Uani 1 1 d . . .
C3B C 1.4785(3) 0.30689(18) 0.45153(15) 0.0508(7) Uani 1 1 d . . .
H3BA H 1.5574 0.3344 0.4924 0.061 Uiso 1 1 calc R . .
C4B C 1.4973(3) 0.23383(19) 0.39498(16) 0.0544(7) Uani 1 1 d . . .
H4BA H 1.5905 0.2111 0.3980 0.065 Uiso 1 1 calc R . .
C5B C 1.3791(3) 0.19310(18) 0.33307(15) 0.0528(7) Uani 1 1 d . . .
H5BA H 1.3963 0.1446 0.2955 0.063 Uiso 1 1 calc R . .
C6B C 1.2385(3) 0.22281(18) 0.32635(14) 0.0474(7) Uani 1 1 d . . .
H6BA H 1.1597 0.1953 0.2854 0.057 Uiso 1 1 calc R . .
C7B C 1.2194(3) 0.29647(17) 0.38407(13) 0.0409(6) Uani 1 1 d . . .
C8B C 1.0901(3) 0.34550(16) 0.39435(13) 0.0385(6) Uani 1 1 d . . .
C9B C 0.8446(3) 0.37099(16) 0.35628(13) 0.0378(6) Uani 1 1 d . . .
C10B C 0.7021(3) 0.35090(17) 0.30283(13) 0.0389(6) Uani 1 1 d . . .
C11B C 0.6516(3) 0.28352(18) 0.23499(14) 0.0470(7) Uani 1 1 d . . .
H11B H 0.7149 0.2425 0.2156 0.056 Uiso 1 1 calc R . .
C12B C 0.5046(3) 0.28068(19) 0.19844(15) 0.0542(7) Uani 1 1 d . . .
H12B H 0.4667 0.2362 0.1534 0.065 Uiso 1 1 calc R . .
C13B C 0.4106(3) 0.3426(2) 0.22689(16) 0.0575(8) Uani 1 1 d . . .
H13B H 0.3116 0.3386 0.2002 0.069 Uiso 1 1 calc R . .
C14B C 0.4597(3) 0.40962(19) 0.29335(15) 0.0497(7) Uani 1 1 d . . .
H14B H 0.3963 0.4509 0.3121 0.060 Uiso 1 1 calc R . .
C15B C 0.6083(3) 0.41265(17) 0.33111(13) 0.0405(6) Uani 1 1 d . . .
C16B C 0.6961(3) 0.47044(16) 0.40164(13) 0.0390(6) Uani 1 1 d . . .
C17B C 1.0831(3) 0.57879(19) 0.39215(15) 0.0512(7) Uani 1 1 d . . .
C18B C 1.1451(4) 0.6683(2) 0.38671(17) 0.0704(9) Uani 1 1 d . . .
H18C H 1.0882 0.6772 0.3413 0.085 Uiso 1 1 calc R . .
H18D H 1.2500 0.6653 0.3815 0.085 Uiso 1 1 calc R . .
C19B C 1.1416(4) 0.7501(2) 0.45070(19) 0.0750(10) Uani 1 1 d . . .
H19C H 1.2117 0.7994 0.4489 0.090 Uiso 1 1 calc R . .
H19D H 1.1770 0.7366 0.4974 0.090 Uiso 1 1 calc R . .
C20B C 0.9846(4) 0.7804(2) 0.4499(2) 0.0813(11) Uani 1 1 d . . .
H20C H 0.9517 0.7978 0.4048 0.098 Uiso 1 1 calc R . .
H20D H 0.9129 0.7302 0.4487 0.098 Uiso 1 1 calc R . .
C21B C 0.9820(5) 0.8583(3) 0.5166(2) 0.0941(12) Uani 1 1 d . . .
H21C H 1.0586 0.9067 0.5188 0.113 Uiso 1 1 calc R . .
H21D H 1.0116 0.8393 0.5611 0.113 Uiso 1 1 calc R . .
C22B C 0.8314(5) 0.8960(3) 0.5186(2) 0.1004(13) Uani 1 1 d . . .
H22C H 0.7527 0.8470 0.5126 0.121 Uiso 1 1 calc R . .
H22D H 0.8055 0.9200 0.4765 0.121 Uiso 1 1 calc R . .
C23B C 0.8315(5) 0.9697(3) 0.5900(3) 0.1018(13) Uani 1 1 d . . .
H23C H 0.8628 0.9461 0.6320 0.122 Uiso 1 1 calc R . .
H23D H 0.9081 1.0192 0.5946 0.122 Uiso 1 1 calc R . .
C24B C 0.6879(6) 1.0060(3) 0.5966(3) 0.1202(16) Uani 1 1 d . . .
H24C H 0.6057 0.9565 0.5789 0.144 Uiso 1 1 calc R . .
H24D H 0.6706 1.0449 0.5644 0.144 Uiso 1 1 calc R . .
C25B C 0.6822(6) 1.0600(3) 0.6766(3) 0.1290(19) Uani 1 1 d . . .
H25B H 0.5789 1.0743 0.6769 0.155 Uiso 1 1 calc R . .
H25C H 0.7031 1.0212 0.7086 0.155 Uiso 1 1 calc R . .
C26B C 0.7877(6) 1.1452(3) 0.7105(3) 0.1092(14) Uani 1 1 d . . .
H26B H 0.8907 1.1320 0.7078 0.131 Uiso 1 1 calc R . .
H26C H 0.7625 1.1861 0.6808 0.131 Uiso 1 1 calc R . .
C27B C 0.7849(7) 1.1916(4) 0.7887(3) 0.1291(19) Uani 1 1 d . . .
H27C H 0.8186 1.1524 0.8188 0.155 Uiso 1 1 calc R . .
H27D H 0.6800 1.1994 0.7918 0.155 Uiso 1 1 calc R . .
C28B C 0.8793(7) 1.2816(4) 0.8227(3) 0.142(2) Uani 1 1 d . . .
H28D H 0.8698 1.3051 0.8736 0.214 Uiso 1 1 calc R . .
H28E H 0.8446 1.3223 0.7951 0.214 Uiso 1 1 calc R . .
H28F H 0.9841 1.2751 0.8213 0.214 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Si1A O1A 180.0 2_755 . ?
O1A Si1A N2A 92.60(8) 2_755 2_755 ?
O1A Si1A N2A 87.39(8) . 2_755 ?
O1A Si1A N2A 87.40(8) 2_755 . ?
O1A Si1A N2A 92.61(8) . . ?
N2A Si1A N2A 180.0 2_755 . ?
O1A Si1A N4A 86.72(8) 2_755 . ?
O1A Si1A N4A 93.27(8) . . ?
N2A Si1A N4A 90.08(8) 2_755 . ?
N2A Si1A N4A 89.92(8) . . ?
O1A Si1A N4A 93.28(8) 2_755 2_755 ?
O1A Si1A N4A 86.73(8) . 2_755 ?
N2A Si1A N4A 89.92(8) 2_755 2_755 ?
N2A Si1A N4A 90.08(8) . 2_755 ?
N4A Si1A N4A 180.0 . 2_755 ?
C17A O1A Si1A 135.59(16) . . ?
C16A N1A C1A 120.4(2) 2_755 . ?
C1A N2A C8A 106.67(19) . . ?
C1A N2A Si1A 126.35(15) . . ?
C8A N2A Si1A 126.94(16) . . ?
C8A N3A C9A 121.2(2) . . ?
C16A N4A C9A 106.48(19) . . ?
C16A N4A Si1A 126.66(15) . . ?
C9A N4A Si1A 126.85(17) . . ?
N1A C1A N2A 128.4(2) . . ?
N1A C1A C2A 121.3(2) . . ?
N2A C1A C2A 110.3(2) . . ?
C3A C2A C7A 121.7(2) . . ?
C3A C2A C1A 132.2(2) . . ?
C7A C2A C1A 106.1(2) . . ?
C2A C3A C4A 117.0(3) . . ?
C2A C3A H3AA 121.5 . . ?
C4A C3A H3AA 121.5 . . ?
C3A C4A C5A 121.6(3) . . ?
C3A C4A H4AA 119.2 . . ?
C5A C4A H4AA 119.2 . . ?
C6A C5A C4A 121.5(2) . . ?
C6A C5A H5AA 119.2 . . ?
C4A C5A H5AA 119.2 . . ?
C5A C6A C7A 117.5(3) . . ?
C5A C6A H6AA 121.2 . . ?
C7A C6A H6AA 121.2 . . ?
C6A C7A C2A 120.6(2) . . ?
C6A C7A C8A 132.6(2) . . ?
C2A C7A C8A 106.8(2) . . ?
N3A C8A N2A 127.5(2) . . ?
N3A C8A C7A 122.3(2) . . ?
N2A C8A C7A 110.1(2) . . ?
N3A C9A N4A 127.4(2) . . ?
N3A C9A C10A 122.3(2) . . ?
N4A C9A C10A 110.3(2) . . ?
C15A C10A C11A 121.3(2) . . ?
C15A C10A C9A 106.8(2) . . ?
C11A C10A C9A 131.8(2) . . ?
C12A C11A C10A 116.4(3) . . ?
C12A C11A H11A 121.8 . . ?
C10A C11A H11A 121.8 . . ?
C11A C12A C13A 121.9(3) . . ?
C11A C12A H12A 119.1 . . ?
C13A C12A H12A 119.1 . . ?
C14A C13A C12A 121.6(3) . . ?
C14A C13A H13A 119.2 . . ?
C12A C13A H13A 119.2 . . ?
C13A C14A C15A 117.0(3) . . ?
C13A C14A H14A 121.5 . . ?
C15A C14A H14A 121.5 . . ?
C10A C15A C14A 121.9(2) . . ?
C10A C15A C16A 106.4(2) . . ?
C14A C15A C16A 131.7(3) . . ?
N1A C16A N4A 128.1(2) 2_755 . ?
N1A C16A C15A 121.9(2) 2_755 . ?
N4A C16A C15A 109.9(2) . . ?
O2A C17A O1A 123.9(2) . . ?
O2A C17A C18A 122.0(2) . . ?
O1A C17A C18A 114.0(2) . . ?
C17A C18A C19A 116.3(2) . . ?
C17A C18A H18A 108.2 . . ?
C19A C18A H18A 108.2 . . ?
C17A C18A H18B 108.2 . . ?
C19A C18A H18B 108.2 . . ?
H18A C18A H18B 107.4 . . ?
C20A C19A C18A 114.4(3) . . ?
C20A C19A H19A 108.7 . . ?
C18A C19A H19A 108.7 . . ?
C20A C19A H19B 108.7 . . ?
C18A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
C19A C20A C21A 113.0(3) . . ?
C19A C20A H20A 109.0 . . ?
C21A C20A H20A 109.0 . . ?
C19A C20A H20B 109.0 . . ?
C21A C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C20A C21A C22A 115.5(3) . . ?
C20A C21A H21A 108.4 . . ?
C22A C21A H21A 108.4 . . ?
C20A C21A H21B 108.4 . . ?
C22A C21A H21B 108.4 . . ?
H21A C21A H21B 107.5 . . ?
C21A C22A C23A 113.3(3) . . ?
C21A C22A H22A 108.9 . . ?
C23A C22A H22A 108.9 . . ?
C21A C22A H22B 108.9 . . ?
C23A C22A H22B 108.9 . . ?
H22A C22A H22B 107.7 . . ?
C24A C23A C22A 114.9(3) . . ?
C24A C23A H23A 108.5 . . ?
C22A C23A H23A 108.5 . . ?
C24A C23A H23B 108.5 . . ?
C22A C23A H23B 108.5 . . ?
H23A C23A H23B 107.5 . . ?
C25A C24A C23A 115.5(4) . . ?
C25A C24A H24A 108.4 . . ?
C23A C24A H24A 108.4 . . ?
C25A C24A H24B 108.4 . . ?
C23A C24A H24B 108.4 . . ?
H24A C24A H24B 107.5 . . ?
C26A C25A C24A 136.6(6) . . ?
C26A C25A H25A 103.0 . . ?
C24A C25A H25A 103.0 . . ?
C26A C25A H25D 103.0 . . ?
C24A C25A H25D 103.0 . . ?
H25A C25A H25D 105.1 . . ?
C25A C26A C27A 135.1(7) . . ?
C25A C26A H26A 103.4 . . ?
C27A C26A H26A 103.4 . . ?
C25A C26A H26D 103.4 . . ?
C27A C26A H26D 103.4 . . ?
H26A C26A H26D 105.2 . . ?
C28A C27A C26A 120.8(8) . . ?
C28A C27A H27A 107.1 . . ?
C26A C27A H27A 107.1 . . ?
C28A C27A H27B 107.1 . . ?
C26A C27A H27B 107.1 . . ?
H27A C27A H27B 106.8 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
O1B Si1B O1B 180.0 . 2_766 ?
O1B Si1B N4B 86.89(8) . 2_766 ?
O1B Si1B N4B 93.11(8) 2_766 2_766 ?
O1B Si1B N4B 93.11(8) . . ?
O1B Si1B N4B 86.89(8) 2_766 . ?
N4B Si1B N4B 180.0 2_766 . ?
O1B Si1B N2B 87.38(8) . 2_766 ?
O1B Si1B N2B 92.62(8) 2_766 2_766 ?
N4B Si1B N2B 90.14(8) 2_766 2_766 ?
N4B Si1B N2B 89.86(8) . 2_766 ?
O1B Si1B N2B 92.62(8) . . ?
O1B Si1B N2B 87.37(8) 2_766 . ?
N4B Si1B N2B 89.86(8) 2_766 . ?
N4B Si1B N2B 90.14(8) . . ?
N2B Si1B N2B 180.000(1) 2_766 . ?
C17B O1B Si1B 135.40(17) . . ?
C1B N1B C16B 120.7(2) . 2_766 ?
C1B N2B C8B 106.6(2) . . ?
C1B N2B Si1B 126.80(16) . . ?
C8B N2B Si1B 126.59(17) . . ?
C8B N3B C9B 121.1(2) . . ?
C16B N4B C9B 106.48(19) . . ?
C16B N4B Si1B 127.01(15) . . ?
C9B N4B Si1B 126.51(16) . . ?
N1B C1B N2B 127.9(2) . . ?
N1B C1B C2B 121.9(2) . . ?
N2B C1B C2B 110.2(2) . . ?
C3B C2B C7B 121.5(2) . . ?
C3B C2B C1B 132.1(2) . . ?
C7B C2B C1B 106.4(2) . . ?
C4B C3B C2B 117.2(3) . . ?
C4B C3B H3BA 121.4 . . ?
C2B C3B H3BA 121.4 . . ?
C3B C4B C5B 121.4(3) . . ?
C3B C4B H4BA 119.3 . . ?
C5B C4B H4BA 119.3 . . ?
C6B C5B C4B 121.7(2) . . ?
C6B C5B H5BA 119.1 . . ?
C4B C5B H5BA 119.1 . . ?
C5B C6B C7B 116.7(2) . . ?
C5B C6B H6BA 121.6 . . ?
C7B C6B H6BA 121.6 . . ?
C2B C7B C6B 121.4(2) . . ?
C2B C7B C8B 107.1(2) . . ?
C6B C7B C8B 131.4(2) . . ?
N3B C8B N2B 127.8(2) . . ?
N3B C8B C7B 122.5(2) . . ?
N2B C8B C7B 109.7(2) . . ?
N3B C9B N4B 127.8(2) . . ?
N3B C9B C10B 122.3(2) . . ?
N4B C9B C10B 109.9(2) . . ?
C15B C10B C11B 121.5(2) . . ?
C15B C10B C9B 107.0(2) . . ?
C11B C10B C9B 131.5(2) . . ?
C12B C11B C10B 116.8(2) . . ?
C12B C11B H11B 121.6 . . ?
C10B C11B H11B 121.6 . . ?
C11B C12B C13B 121.6(2) . . ?
C11B C12B H12B 119.2 . . ?
C13B C12B H12B 119.2 . . ?
C14B C13B C12B 122.0(3) . . ?
C14B C13B H13B 119.0 . . ?
C12B C13B H13B 119.0 . . ?
C13B C14B C15B 116.8(3) . . ?
C13B C14B H14B 121.6 . . ?
C15B C14B H14B 121.6 . . ?
C10B C15B C14B 121.3(2) . . ?
C10B C15B C16B 106.4(2) . . ?
C14B C15B C16B 132.3(2) . . ?
N1B C16B N4B 127.8(2) 2_766 . ?
N1B C16B C15B 122.0(2) 2_766 . ?
N4B C16B C15B 110.2(2) . . ?
O2B C17B O1B 124.4(3) . . ?
O2B C17B C18B 121.5(3) . . ?
O1B C17B C18B 114.1(2) . . ?
C17B C18B C19B 117.0(3) . . ?
C17B C18B H18C 108.1 . . ?
C19B C18B H18C 108.1 . . ?
C17B C18B H18D 108.1 . . ?
C19B C18B H18D 108.1 . . ?
H18C C18B H18D 107.3 . . ?
C18B C19B C20B 113.5(3) . . ?
C18B C19B H19C 108.9 . . ?
C20B C19B H19C 108.9 . . ?
C18B C19B H19D 108.9 . . ?
C20B C19B H19D 108.9 . . ?
H19C C19B H19D 107.7 . . ?
C21B C20B C19B 112.5(3) . . ?
C21B C20B H20C 109.1 . . ?
C19B C20B H20C 109.1 . . ?
C21B C20B H20D 109.1 . . ?
C19B C20B H20D 109.1 . . ?
H20C C20B H20D 107.8 . . ?
C20B C21B C22B 116.2(4) . . ?
C20B C21B H21C 108.2 . . ?
C22B C21B H21C 108.2 . . ?
C20B C21B H21D 108.2 . . ?
C22B C21B H21D 108.2 . . ?
H21C C21B H21D 107.4 . . ?
C21B C22B C23B 114.0(4) . . ?
C21B C22B H22C 108.8 . . ?
C23B C22B H22C 108.8 . . ?
C21B C22B H22D 108.8 . . ?
C23B C22B H22D 108.8 . . ?
H22C C22B H22D 107.6 . . ?
C24B C23B C22B 116.6(4) . . ?
C24B C23B H23C 108.2 . . ?
C22B C23B H23C 108.2 . . ?
C24B C23B H23D 108.2 . . ?
C22B C23B H23D 108.2 . . ?
H23C C23B H23D 107.3 . . ?
C23B C24B C25B 113.9(4) . . ?
C23B C24B H24C 108.8 . . ?
C25B C24B H24C 108.8 . . ?
C23B C24B H24D 108.8 . . ?
C25B C24B H24D 108.8 . . ?
H24C C24B H24D 107.7 . . ?
C26B C25B C24B 117.0(4) . . ?
C26B C25B H25B 108.1 . . ?
C24B C25B H25B 108.1 . . ?
C26B C25B H25C 108.1 . . ?
C24B C25B H25C 108.1 . . ?
H25B C25B H25C 107.3 . . ?
C27B C26B C25B 115.0(5) . . ?
C27B C26B H26B 108.5 . . ?
C25B C26B H26B 108.5 . . ?
C27B C26B H26C 108.5 . . ?
C25B C26B H26C 108.5 . . ?
H26B C26B H26C 107.5 . . ?
C26B C27B C28B 116.6(5) . . ?
C26B C27B H27C 108.1 . . ?
C28B C27B H27C 108.1 . . ?
C26B C27B H27D 108.1 . . ?
C28B C27B H27D 108.1 . . ?
H27C C27B H27D 107.3 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1A O1A 1.7421(16) 2_755 ?
Si1A O1A 1.7421(16) . ?
Si1A N2A 1.9047(19) 2_755 ?
Si1A N2A 1.9047(19) . ?
Si1A N4A 1.9073(18) . ?
Si1A N4A 1.9073(18) 2_755 ?
O1A C17A 1.318(3) . ?
O2A C17A 1.203(3) . ?
N1A C16A 1.320(3) 2_755 ?
N1A C1A 1.323(3) . ?
N2A C1A 1.375(3) . ?
N2A C8A 1.385(3) . ?
N3A C8A 1.317(3) . ?
N3A C9A 1.326(3) . ?
N4A C16A 1.373(3) . ?
N4A C9A 1.384(3) . ?
C1A C2A 1.451(3) . ?
C2A C3A 1.380(4) . ?
C2A C7A 1.396(3) . ?
C3A C4A 1.381(4) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.389(4) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.369(4) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.394(3) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.440(3) . ?
C9A C10A 1.441(3) . ?
C10A C15A 1.379(3) . ?
C10A C11A 1.398(3) . ?
C11A C12A 1.380(4) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.385(4) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.375(4) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.381(4) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.461(3) . ?
C16A N1A 1.320(3) 2_755 ?
C17A C18A 1.506(4) . ?
C18A C19A 1.519(4) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19A C20A 1.502(4) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A C21A 1.509(4) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A C22A 1.514(5) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A C23A 1.524(5) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A C24A 1.485(5) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A C25A 1.469(6) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C25A C26A 1.198(7) . ?
C25A H25A 0.9700 . ?
C25A H25D 0.9700 . ?
C26A C27A 1.471(7) . ?
C26A H26A 0.9700 . ?
C26A H26D 0.9700 . ?
C27A C28A 1.378(8) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
Si1B O1B 1.7492(17) . ?
Si1B O1B 1.7493(17) 2_766 ?
Si1B N4B 1.9017(19) 2_766 ?
Si1B N4B 1.9017(19) . ?
Si1B N2B 1.9033(19) 2_766 ?
Si1B N2B 1.9033(19) . ?
O1B C17B 1.317(3) . ?
O2B C17B 1.202(3) . ?
N1B C1B 1.314(3) . ?
N1B C16B 1.327(3) 2_766 ?
N2B C1B 1.386(3) . ?
N2B C8B 1.387(3) . ?
N3B C8B 1.311(3) . ?
N3B C9B 1.320(3) . ?
N4B C16B 1.377(3) . ?
N4B C9B 1.385(3) . ?
C1B C2B 1.447(3) . ?
C2B C3B 1.382(4) . ?
C2B C7B 1.388(3) . ?
C3B C4B 1.379(4) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.399(4) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.372(4) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.399(3) . ?
C6B H6BA 0.9300 . ?
C7B C8B 1.447(3) . ?
C9B C10B 1.438(3) . ?
C10B C15B 1.385(3) . ?
C10B C11B 1.397(3) . ?
C11B C12B 1.368(4) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.389(4) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.375(4) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.388(3) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.445(3) . ?
C16B N1B 1.327(3) 2_766 ?
C17B C18B 1.498(4) . ?
C18B C19B 1.508(4) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C19B C20B 1.518(5) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B C21B 1.501(5) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B C22B 1.515(6) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22B C23B 1.521(5) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23B C24B 1.457(6) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B C25B 1.538(6) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25B C26B 1.485(6) . ?
C25B H25B 0.9700 . ?
C25B H25C 0.9700 . ?
C26B C27B 1.472(6) . ?
C26B H26B 0.9700 . ?
C26B H26C 0.9700 . ?
C27B C28B 1.494(7) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A Si1A O1A C17A -82(4) 2_755 . . . ?
N2A Si1A O1A C17A -128.6(2) 2_755 . . . ?
N2A Si1A O1A C17A 51.4(2) . . . . ?
N4A Si1A O1A C17A -38.7(2) . . . . ?
N4A Si1A O1A C17A 141.3(2) 2_755 . . . ?
O1A Si1A N2A C1A -93.46(19) 2_755 . . . ?
O1A Si1A N2A C1A 86.54(19) . . . . ?
N2A Si1A N2A C1A -27(26) 2_755 . . . ?
N4A Si1A N2A C1A 179.81(19) . . . . ?
N4A Si1A N2A C1A -0.19(19) 2_755 . . . ?
O1A Si1A N2A C8A 83.9(2) 2_755 . . . ?
O1A Si1A N2A C8A -96.1(2) . . . . ?
N2A Si1A N2A C8A 150(26) 2_755 . . . ?
N4A Si1A N2A C8A -2.9(2) . . . . ?
N4A Si1A N2A C8A 177.1(2) 2_755 . . . ?
O1A Si1A N4A C16A 93.03(19) 2_755 . . . ?
O1A Si1A N4A C16A -86.97(19) . . . . ?
N2A Si1A N4A C16A 0.4(2) 2_755 . . . ?
N2A Si1A N4A C16A -179.6(2) . . . . ?
N4A Si1A N4A C16A 6(10) 2_755 . . . ?
O1A Si1A N4A C9A -85.7(2) 2_755 . . . ?
O1A Si1A N4A C9A 94.3(2) . . . . ?
N2A Si1A N4A C9A -178.3(2) 2_755 . . . ?
N2A Si1A N4A C9A 1.7(2) . . . . ?
N4A Si1A N4A C9A -173(10) 2_755 . . . ?
C16A N1A C1A N2A 1.2(4) 2_755 . . . ?
C16A N1A C1A C2A -178.5(2) 2_755 . . . ?
C8A N2A C1A N1A -177.9(2) . . . . ?
Si1A N2A C1A N1A -0.2(4) . . . . ?
C8A N2A C1A C2A 1.8(3) . . . . ?
Si1A N2A C1A C2A 179.53(16) . . . . ?
N1A C1A C2A C3A -2.5(4) . . . . ?
N2A C1A C2A C3A 177.8(3) . . . . ?
N1A C1A C2A C7A 177.8(2) . . . . ?
N2A C1A C2A C7A -1.9(3) . . . . ?
C7A C2A C3A C4A 0.4(4) . . . . ?
C1A C2A C3A C4A -179.2(3) . . . . ?
C2A C3A C4A C5A 0.4(5) . . . . ?
C3A C4A C5A C6A -1.0(5) . . . . ?
C4A C5A C6A C7A 0.6(4) . . . . ?
C5A C6A C7A C2A 0.1(4) . . . . ?
C5A C6A C7A C8A 177.3(3) . . . . ?
C3A C2A C7A C6A -0.7(4) . . . . ?
C1A C2A C7A C6A 179.0(2) . . . . ?
C3A C2A C7A C8A -178.5(2) . . . . ?
C1A C2A C7A C8A 1.2(3) . . . . ?
C9A N3A C8A N2A 1.7(4) . . . . ?
C9A N3A C8A C7A -177.7(2) . . . . ?
C1A N2A C8A N3A 179.5(2) . . . . ?
Si1A N2A C8A N3A 1.8(4) . . . . ?
C1A N2A C8A C7A -1.0(3) . . . . ?
Si1A N2A C8A C7A -178.74(15) . . . . ?
C6A C7A C8A N3A 1.9(4) . . . . ?
C2A C7A C8A N3A 179.3(2) . . . . ?
C6A C7A C8A N2A -177.6(3) . . . . ?
C2A C7A C8A N2A -0.2(3) . . . . ?
C8A N3A C9A N4A -3.1(4) . . . . ?
C8A N3A C9A C10A 177.9(2) . . . . ?
C16A N4A C9A N3A -178.1(2) . . . . ?
Si1A N4A C9A N3A 0.9(4) . . . . ?
C16A N4A C9A C10A 1.1(3) . . . . ?
Si1A N4A C9A C10A -179.97(15) . . . . ?
N3A C9A C10A C15A 178.1(2) . . . . ?
N4A C9A C10A C15A -1.2(3) . . . . ?
N3A C9A C10A C11A -1.1(4) . . . . ?
N4A C9A C10A C11A 179.7(3) . . . . ?
C15A C10A C11A C12A -0.5(4) . . . . ?
C9A C10A C11A C12A 178.5(3) . . . . ?
C10A C11A C12A C13A 0.0(4) . . . . ?
C11A C12A C13A C14A 0.9(5) . . . . ?
C12A C13A C14A C15A -1.1(5) . . . . ?
C11A C10A C15A C14A 0.2(4) . . . . ?
C9A C10A C15A C14A -179.0(2) . . . . ?
C11A C10A C15A C16A 180.0(2) . . . . ?
C9A C10A C15A C16A 0.7(3) . . . . ?
C13A C14A C15A C10A 0.6(4) . . . . ?
C13A C14A C15A C16A -179.1(3) . . . . ?
C9A N4A C16A N1A 177.4(2) . . . 2_755 ?
Si1A N4A C16A N1A -1.6(4) . . . 2_755 ?
C9A N4A C16A C15A -0.6(3) . . . . ?
Si1A N4A C16A C15A -179.57(16) . . . . ?
C10A C15A C16A N1A -178.2(2) . . . 2_755 ?
C14A C15A C16A N1A 1.5(4) . . . 2_755 ?
C10A C15A C16A N4A -0.1(3) . . . . ?
C14A C15A C16A N4A 179.6(3) . . . . ?
Si1A O1A C17A O2A -1.4(4) . . . . ?
Si1A O1A C17A C18A -178.91(19) . . . . ?
O2A C17A C18A C19A 163.6(3) . . . . ?
O1A C17A C18A C19A -18.8(4) . . . . ?
C17A C18A C19A C20A -73.5(4) . . . . ?
C18A C19A C20A C21A 178.3(3) . . . . ?
C19A C20A C21A C22A 179.8(3) . . . . ?
C20A C21A C22A C23A 178.5(3) . . . . ?
C21A C22A C23A C24A -178.6(3) . . . . ?
C22A C23A C24A C25A 170.4(5) . . . . ?
C23A C24A C25A C26A 21.5(17) . . . . ?
C24A C25A C26A C27A -172.2(9) . . . . ?
C25A C26A C27A C28A -151.7(14) . . . . ?
O1B Si1B O1B C17B 93(35) 2_766 . . . ?
N4B Si1B O1B C17B 140.0(3) 2_766 . . . ?
N4B Si1B O1B C17B -40.0(3) . . . . ?
N2B Si1B O1B C17B -129.7(3) 2_766 . . . ?
N2B Si1B O1B C17B 50.3(3) . . . . ?
O1B Si1B N2B C1B 87.5(2) . . . . ?
O1B Si1B N2B C1B -92.5(2) 2_766 . . . ?
N4B Si1B N2B C1B 0.6(2) 2_766 . . . ?
N4B Si1B N2B C1B -179.4(2) . . . . ?
N2B Si1B N2B C1B -61(100) 2_766 . . . ?
O1B Si1B N2B C8B -95.6(2) . . . . ?
O1B Si1B N2B C8B 84.4(2) 2_766 . . . ?
N4B Si1B N2B C8B 177.5(2) 2_766 . . . ?
N4B Si1B N2B C8B -2.5(2) . . . . ?
N2B Si1B N2B C8B 116(100) 2_766 . . . ?
O1B Si1B N4B C16B -86.2(2) . . . . ?
O1B Si1B N4B C16B 93.8(2) 2_766 . . . ?
N4B Si1B N4B C16B 125(28) 2_766 . . . ?
N2B Si1B N4B C16B 1.2(2) 2_766 . . . ?
N2B Si1B N4B C16B -178.8(2) . . . . ?
O1B Si1B N4B C9B 94.0(2) . . . . ?
O1B Si1B N4B C9B -86.0(2) 2_766 . . . ?
N4B Si1B N4B C9B -55(28) 2_766 . . . ?
N2B Si1B N4B C9B -178.6(2) 2_766 . . . ?
N2B Si1B N4B C9B 1.4(2) . . . . ?
C16B N1B C1B N2B 0.4(4) 2_766 . . . ?
C16B N1B C1B C2B -178.9(2) 2_766 . . . ?
C8B N2B C1B N1B -177.8(3) . . . . ?
Si1B N2B C1B N1B -0.3(4) . . . . ?
C8B N2B C1B C2B 1.6(3) . . . . ?
Si1B N2B C1B C2B 178.98(17) . . . . ?
N1B C1B C2B C3B -2.3(5) . . . . ?
N2B C1B C2B C3B 178.4(3) . . . . ?
N1B C1B C2B C7B 178.3(2) . . . . ?
N2B C1B C2B C7B -1.0(3) . . . . ?
C7B C2B C3B C4B 0.2(4) . . . . ?
C1B C2B C3B C4B -179.2(3) . . . . ?
C2B C3B C4B C5B 0.7(4) . . . . ?
C3B C4B C5B C6B -1.2(5) . . . . ?
C4B C5B C6B C7B 0.6(4) . . . . ?
C3B C2B C7B C6B -0.7(4) . . . . ?
C1B C2B C7B C6B 178.8(2) . . . . ?
C3B C2B C7B C8B -179.4(2) . . . . ?
C1B C2B C7B C8B 0.1(3) . . . . ?
C5B C6B C7B C2B 0.3(4) . . . . ?
C5B C6B C7B C8B 178.6(3) . . . . ?
C9B N3B C8B N2B 1.3(4) . . . . ?
C9B N3B C8B C7B -178.1(2) . . . . ?
C1B N2B C8B N3B 179.1(2) . . . . ?
Si1B N2B C8B N3B 1.7(4) . . . . ?
C1B N2B C8B C7B -1.5(3) . . . . ?
Si1B N2B C8B C7B -178.91(16) . . . . ?
C2B C7B C8B N3B -179.7(2) . . . . ?
C6B C7B C8B N3B 1.8(4) . . . . ?
C2B C7B C8B N2B 0.9(3) . . . . ?
C6B C7B C8B N2B -177.7(3) . . . . ?
C8B N3B C9B N4B -2.6(4) . . . . ?
C8B N3B C9B C10B 176.9(2) . . . . ?
C16B N4B C9B N3B -179.0(2) . . . . ?
Si1B N4B C9B N3B 0.9(4) . . . . ?
C16B N4B C9B C10B 1.4(3) . . . . ?
Si1B N4B C9B C10B -178.72(16) . . . . ?
N3B C9B C10B C15B 179.2(2) . . . . ?
N4B C9B C10B C15B -1.2(3) . . . . ?
N3B C9B C10B C11B 0.8(4) . . . . ?
N4B C9B C10B C11B -179.6(3) . . . . ?
C15B C10B C11B C12B -0.9(4) . . . . ?
C9B C10B C11B C12B 177.3(3) . . . . ?
C10B C11B C12B C13B 0.9(4) . . . . ?
C11B C12B C13B C14B -0.4(5) . . . . ?
C12B C13B C14B C15B -0.1(4) . . . . ?
C11B C10B C15B C14B 0.5(4) . . . . ?
C9B C10B C15B C14B -178.1(2) . . . . ?
C11B C10B C15B C16B 179.1(2) . . . . ?
C9B C10B C15B C16B 0.5(3) . . . . ?
C13B C14B C15B C10B 0.0(4) . . . . ?
C13B C14B C15B C16B -178.1(3) . . . . ?
C9B N4B C16B N1B 178.2(2) . . . 2_766 ?
Si1B N4B C16B N1B -1.6(4) . . . 2_766 ?
C9B N4B C16B C15B -1.1(3) . . . . ?
Si1B N4B C16B C15B 179.03(16) . . . . ?
C10B C15B C16B N1B -179.0(2) . . . 2_766 ?
C14B C15B C16B N1B -0.6(4) . . . 2_766 ?
C10B C15B C16B N4B 0.4(3) . . . . ?
C14B C15B C16B N4B 178.8(3) . . . . ?
Si1B O1B C17B O2B -2.2(5) . . . . ?
Si1B O1B C17B C18B 179.9(2) . . . . ?
O2B C17B C18B C19B 167.2(3) . . . . ?
O1B C17B C18B C19B -14.9(4) . . . . ?
C17B C18B C19B C20B -76.5(4) . . . . ?
C18B C19B C20B C21B 176.4(3) . . . . ?
C19B C20B C21B C22B 177.2(3) . . . . ?
C20B C21B C22B C23B 175.4(4) . . . . ?
C21B C22B C23B C24B -177.5(4) . . . . ?
C22B C23B C24B C25B 164.1(4) . . . . ?
C23B C24B C25B C26B 65.5(6) . . . . ?
C24B C25B C26B C27B -176.3(4) . . . . ?
C25B C26B C27B C28B -174.9(5) . . . . ?
