#------------------------------------------------------------------------------
#$Date: 2019-11-11 23:26:40 +0200 (Mon, 11 Nov 2019) $
#$Revision: 227439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/28/1552806.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_1552806
loop_
_publ_author_name
'Sturtz, Benjamin W.'
'Moore, Curtis E.'
'Jenkins, Tyler S.'
'Miller, Jennifer L.'
'Momberger, Carlisle D.'
'Rheingold, Arnold L.'
'Kenney, Malcolm E.'
_publ_section_title
;
 Structural Data Showing the Existence of LDI Bonds between the Rings of
 Dimeric Cofacial Siloxysilicon Phthalocyanines.
;
_journal_issue                   2
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              471
_journal_page_last               481
_journal_paper_doi               10.1021/acs.jpca.8b09247
_journal_volume                  123
_journal_year                    2019
_chemical_formula_moiety         'C80 H70 N16 O3 Si4'
_chemical_formula_sum            'C80 H70 N16 O3 Si4'
_chemical_formula_weight         1415.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-30
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 130.07(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   26.352(5)
_cell_length_b                   13.764(3)
_cell_length_c                   24.745(5)
_cell_measurement_reflns_used    2279
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.957
_cell_measurement_theta_min      2.241
_cell_volume                     6868(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19710
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.415
_diffrn_reflns_theta_max         25.415
_diffrn_reflns_theta_min         1.722
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0814 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.7271.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       needle
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6297
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.0968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1267P)²+42.4731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3503
_reflns_number_total             6297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jp8b09247_si_008.cif
_cod_data_source_block           kenney25_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6868(3)
_cod_database_code               1552806
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C38(H38)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C13(H13), C20(H20), C30(H30), C27(H27), C14(H14), C6(H6), C22(H22),
 C19(H19), C11(H11), C3(H3), C28(H28), C29(H29), C12(H12), C5(H5), C21(H21)
3.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C40(H40A,H40B,
 H40C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Si1 Si 0.56978(7) 0.53140(10) 0.26251(7) 0.0266(4) Uani 1 1 d . U .
Si2 Si 0.69431(8) 0.56961(12) 0.26881(9) 0.0375(4) Uani 1 1 d . U .
O2 O 0.64140(17) 0.5307(2) 0.27623(17) 0.0283(8) Uani 1 1 d . U .
O1 O 0.5000 0.5299(3) 0.2500 0.0243(11) Uani 1 2 d S TU P
N4 N 0.5925(2) 0.6562(3) 0.3071(2) 0.0317(10) Uani 1 1 d . U .
N6 N 0.5250(2) 0.5934(3) 0.1727(2) 0.0321(10) Uani 1 1 d . U .
N8 N 0.5490(2) 0.4057(3) 0.2184(2) 0.0353(11) Uani 1 1 d . U .
N2 N 0.6161(2) 0.4696(3) 0.3529(2) 0.0355(11) Uani 1 1 d . U .
N5 N 0.5402(3) 0.7631(4) 0.2064(3) 0.0476(13) Uani 1 1 d . U .
N7 N 0.4888(3) 0.4538(5) 0.0968(3) 0.0538(14) Uani 1 1 d . U .
N1 N 0.5977(3) 0.2999(4) 0.3189(4) 0.0580(15) Uani 1 1 d . U .
N3 N 0.6560(3) 0.6097(5) 0.4293(3) 0.0517(14) Uani 1 1 d . U .
C16 C 0.5749(3) 0.7446(4) 0.2737(4) 0.0429(14) Uani 1 1 d . U .
C25 C 0.5137(3) 0.3897(5) 0.1474(3) 0.0477(15) Uani 1 1 d . U .
C1 C 0.6214(3) 0.3714(5) 0.3648(4) 0.0486(15) Uani 1 1 d . U .
C9 C 0.6298(3) 0.6729(5) 0.3782(3) 0.0445(14) Uani 1 1 d . U .
C17 C 0.5180(3) 0.6920(5) 0.1609(3) 0.0410(14) Uani 1 1 d . U .
C32 C 0.5645(3) 0.3174(4) 0.2515(4) 0.0492(15) Uani 1 1 d . U .
C35 C 0.7585(3) 0.4695(5) 0.3066(4) 0.0510(16) Uani 1 1 d . U .
C8 C 0.6487(3) 0.5152(6) 0.4166(3) 0.0455(15) Uani 1 1 d . U .
C33 C 0.7303(3) 0.6861(5) 0.3191(4) 0.0556(18) Uani 1 1 d . U .
H33A H 0.6953 0.7353 0.2975 0.083 Uiso 1 1 calc GR . .
H33B H 0.7649 0.7085 0.3180 0.083 Uiso 1 1 calc GR . .
H33C H 0.7496 0.6755 0.3682 0.083 Uiso 1 1 calc GR . .
C38 C 0.8037(4) 0.4779(5) 0.2868(5) 0.074(2) Uani 1 1 d . U .
H38 H 0.7749 0.4583 0.2360 0.088 Uiso 1 1 calc R . .
C31 C 0.5365(4) 0.2408(5) 0.1983(5) 0.074(2) Uani 1 1 d . U .
C34 C 0.6517(3) 0.5925(5) 0.1736(3) 0.0561(18) Uani 1 1 d . U .
H34A H 0.6279 0.5339 0.1460 0.084 Uiso 1 1 calc GR . .
H34B H 0.6848 0.6094 0.1688 0.084 Uiso 1 1 calc GR . .
H34C H 0.6202 0.6463 0.1561 0.084 Uiso 1 1 calc GR . .
C10 C 0.6368(4) 0.7772(5) 0.3910(5) 0.0619(18) Uani 1 1 d . U .
C18 C 0.4808(3) 0.7093(7) 0.0859(4) 0.0641(19) Uani 1 1 d . U .
C24 C 0.4940(3) 0.5478(5) 0.1095(3) 0.0459(15) Uani 1 1 d . U .
C4 C 0.7149(6) 0.2770(12) 0.5492(7) 0.136(4) Uani 1 1 d . U .
H4 H 0.7295 0.2196 0.5770 0.163 Uiso 1 1 calc R . .
C15 C 0.6016(3) 0.8220(5) 0.3256(5) 0.0615(18) Uani 1 1 d . U .
C23 C 0.4665(3) 0.6202(7) 0.0545(4) 0.0657(19) Uani 1 1 d . U .
C7 C 0.6763(3) 0.4434(7) 0.4717(4) 0.069(2) Uani 1 1 d . U .
C2 C 0.6589(4) 0.3530(7) 0.4394(4) 0.070(2) Uani 1 1 d . U .
C26 C 0.5065(4) 0.2853(6) 0.1351(5) 0.072(2) Uani 1 1 d . U .
C13 C 0.6287(6) 0.9753(8) 0.3803(9) 0.129(4) Uani 1 1 d . U .
H13 H 0.6260 1.0442 0.3778 0.154 Uiso 1 1 calc R . .
C37 C 0.7204(4) 0.3711(5) 0.2776(5) 0.077(2) Uani 1 1 d . U .
H37A H 0.6907 0.3654 0.2884 0.115 Uiso 1 1 calc GR . .
H37B H 0.7522 0.3173 0.2997 0.115 Uiso 1 1 calc GR . .
H37C H 0.6943 0.3687 0.2263 0.115 Uiso 1 1 calc GR . .
C20 C 0.4266(6) 0.7849(12) -0.0245(6) 0.137(4) Uani 1 1 d . U .
H20 H 0.4121 0.8415 -0.0529 0.164 Uiso 1 1 calc R . .
C30 C 0.5363(5) 0.1400(6) 0.2054(7) 0.109(3) Uani 1 1 d . U .
H30 H 0.5572 0.1105 0.2500 0.130 Uiso 1 1 calc R . .
C40 C 0.8610(5) 0.4038(7) 0.3263(6) 0.102(3) Uani 1 1 d . U .
H40A H 0.8960 0.4262 0.3748 0.152 Uiso 1 1 calc GR . .
H40B H 0.8791 0.3975 0.3021 0.152 Uiso 1 1 calc GR . .
H40C H 0.8445 0.3406 0.3272 0.152 Uiso 1 1 calc GR . .
C27 C 0.4741(4) 0.2316(7) 0.0729(6) 0.108(3) Uani 1 1 d . U .
H27 H 0.4530 0.2607 0.0282 0.130 Uiso 1 1 calc R . .
C36 C 0.7992(4) 0.4697(7) 0.3875(4) 0.089(3) Uani 1 1 d . U .
H36A H 0.8276 0.5274 0.4080 0.134 Uiso 1 1 calc GR . .
H36B H 0.8268 0.4112 0.4080 0.134 Uiso 1 1 calc GR . .
H36C H 0.7690 0.4706 0.3978 0.134 Uiso 1 1 calc GR . .
C14 C 0.5967(4) 0.9228(5) 0.3186(7) 0.098(3) Uani 1 1 d . U .
H14 H 0.5726 0.9536 0.2739 0.118 Uiso 1 1 calc R . .
C6 C 0.7134(4) 0.4548(9) 0.5448(4) 0.105(3) Uani 1 1 d . U .
H6 H 0.7254 0.5161 0.5678 0.126 Uiso 1 1 calc R . .
C22 C 0.4310(4) 0.6099(10) -0.0184(4) 0.111(3) Uani 1 1 d . U .
H22 H 0.4205 0.5484 -0.0408 0.133 Uiso 1 1 calc R . .
C19 C 0.4618(4) 0.7959(8) 0.0476(5) 0.099(3) Uani 1 1 d . U .
H19 H 0.4721 0.8579 0.0693 0.118 Uiso 1 1 calc R . .
C11 C 0.6695(4) 0.8306(7) 0.4533(5) 0.098(3) Uani 1 1 d . U .
H11 H 0.6937 0.8006 0.4983 0.118 Uiso 1 1 calc R . .
C3 C 0.6778(4) 0.2673(8) 0.4780(5) 0.105(3) Uani 1 1 d . U .
H3 H 0.6655 0.2053 0.4559 0.126 Uiso 1 1 calc R . .
C39 C 0.8272(5) 0.5735(7) 0.2893(6) 0.094(3) Uani 1 1 d . U .
H39A H 0.7893 0.6168 0.2577 0.141 Uiso 1 1 calc GR . .
H39B H 0.8537 0.5702 0.2744 0.141 Uiso 1 1 calc GR . .
H39C H 0.8546 0.5985 0.3377 0.141 Uiso 1 1 calc GR . .
C28 C 0.4755(5) 0.1285(9) 0.0826(8) 0.135(4) Uani 1 1 d . U .
H28 H 0.4548 0.0877 0.0424 0.162 Uiso 1 1 calc R . .
C29 C 0.5048(6) 0.0865(9) 0.1458(9) 0.144(4) Uani 1 1 d . U .
H29 H 0.5032 0.0179 0.1486 0.173 Uiso 1 1 calc R . .
C12 C 0.6638(6) 0.9318(9) 0.4444(8) 0.125(4) Uani 1 1 d . U .
H12 H 0.6855 0.9717 0.4852 0.149 Uiso 1 1 calc R . .
C5 C 0.7315(5) 0.3615(12) 0.5815(6) 0.128(4) Uani 1 1 d . U .
H5 H 0.7565 0.3620 0.6312 0.154 Uiso 1 1 calc R . .
C21 C 0.4123(6) 0.6982(13) -0.0556(6) 0.144(4) Uani 1 1 d . U .
H21 H 0.3885 0.6960 -0.1050 0.173 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
O2 Si1 N4 89.65(19) .
O2 Si1 N6 90.60(19) .
O2 Si1 N8 88.99(19) .
O2 Si1 N2 88.48(19) .
O1 Si1 O2 178.8(2) .
O1 Si1 N4 91.0(2) .
O1 Si1 N6 90.41(17) .
O1 Si1 N8 90.4(2) .
O1 Si1 N2 90.52(17) .
N4 Si1 N6 89.9(2) .
N4 Si1 N8 178.6(2) .
N4 Si1 N2 89.9(2) .
N6 Si1 N8 90.2(2) .
N6 Si1 N2 179.1(2) .
N2 Si1 N8 89.9(2) .
O2 Si2 C35 105.3(2) .
O2 Si2 C33 108.4(3) .
O2 Si2 C34 109.7(3) .
C33 Si2 C35 112.7(3) .
C33 Si2 C34 109.2(3) .
C34 Si2 C35 111.4(3) .
Si2 O2 Si1 155.9(2) .
Si1 O1 Si1 178.6(3) 2_655
C16 N4 Si1 126.0(4) .
C16 N4 C9 108.0(5) .
C9 N4 Si1 126.0(4) .
C17 N6 Si1 125.7(4) .
C24 N6 Si1 126.2(4) .
C24 N6 C17 108.1(5) .
C25 N8 Si1 125.4(4) .
C32 N8 Si1 126.1(4) .
C32 N8 C25 108.5(5) .
C1 N2 Si1 125.9(4) .
C8 N2 Si1 126.5(4) .
C8 N2 C1 107.6(5) .
C16 N5 C17 120.5(5) .
C25 N7 C24 121.4(5) .
C32 N1 C1 121.1(5) .
C9 N3 C8 121.2(5) .
N4 C16 C15 109.5(6) .
N5 C16 N4 128.8(5) .
N5 C16 C15 121.7(6) .
N8 C25 C26 108.4(7) .
N7 C25 N8 128.5(6) .
N7 C25 C26 123.2(7) .
N2 C1 C2 109.7(7) .
N1 C1 N2 128.6(6) .
N1 C1 C2 121.6(7) .
N4 C9 C10 109.3(6) .
N3 C9 N4 128.7(6) .
N3 C9 C10 122.1(6) .
N6 C17 C18 108.7(6) .
N5 C17 N6 129.0(5) .
N5 C17 C18 122.3(6) .
N8 C32 C31 108.5(7) .
N1 C32 N8 128.3(6) .
N1 C32 C31 123.2(7) .
C38 C35 Si2 114.2(4) .
C37 C35 Si2 107.4(5) .
C37 C35 C38 108.3(6) .
C36 C35 Si2 107.1(5) .
C36 C35 C38 111.9(6) .
C36 C35 C37 107.6(6) .
N2 C8 C7 109.6(7) .
N3 C8 N2 127.8(6) .
N3 C8 C7 122.6(6) .
Si2 C33 H33A 109.5 .
Si2 C33 H33B 109.5 .
Si2 C33 H33C 109.5 .
H33A C33 H33B 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C35 C38 H38 105.1 .
C40 C38 C35 112.7(7) .
C40 C38 H38 105.1 .
C39 C38 C35 116.7(7) .
C39 C38 H38 105.1 .
C39 C38 C40 111.0(7) .
C26 C31 C32 107.0(7) .
C26 C31 C30 122.9(9) .
C30 C31 C32 130.0(10) .
Si2 C34 H34A 109.5 .
Si2 C34 H34B 109.5 .
Si2 C34 H34C 109.5 .
H34A C34 H34B 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C15 C10 C9 106.7(6) .
C15 C10 C11 121.9(8) .
C11 C10 C9 131.4(9) .
C23 C18 C17 106.9(6) .
C23 C18 C19 122.1(8) .
C19 C18 C17 131.0(9) .
N6 C24 C23 109.1(6) .
N7 C24 N6 128.2(6) .
N7 C24 C23 122.6(6) .
C3 C4 H4 118.2 .
C5 C4 H4 118.2 .
C5 C4 C3 123.5(12) .
C10 C15 C16 106.6(6) .
C10 C15 C14 121.7(8) .
C14 C15 C16 131.7(9) .
C18 C23 C24 107.2(6) .
C18 C23 C22 122.1(9) .
C22 C23 C24 130.7(10) .
C2 C7 C8 106.9(6) .
C2 C7 C6 122.6(8) .
C6 C7 C8 130.5(10) .
C7 C2 C1 106.2(6) .
C7 C2 C3 121.7(8) .
C3 C2 C1 132.1(10) .
C31 C26 C25 107.6(7) .
C31 C26 C27 121.2(9) .
C27 C26 C25 131.1(10) .
C14 C13 H13 118.9 .
C12 C13 H13 118.9 .
C12 C13 C14 122.2(11) .
C35 C37 H37A 109.5 .
C35 C37 H37B 109.5 .
C35 C37 H37C 109.5 .
H37A C37 H37B 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C19 C20 H20 118.5 .
C21 C20 H20 118.5 .
C21 C20 C19 123.0(11) .
C31 C30 H30 121.6 .
C29 C30 C31 116.9(13) .
C29 C30 H30 121.6 .
C38 C40 H40A 109.5 .
C38 C40 H40B 109.5 .
C38 C40 H40C 109.5 .
H40A C40 H40B 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C26 C27 H27 123.0 .
C26 C27 C28 114.1(12) .
C28 C27 H27 123.0 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36B 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C15 C14 H14 121.9 .
C13 C14 C15 116.2(11) .
C13 C14 H14 121.9 .
C7 C6 H6 123.8 .
C7 C6 C5 112.3(11) .
C5 C6 H6 123.8 .
C23 C22 H22 122.7 .
C23 C22 C21 114.5(12) .
C21 C22 H22 122.7 .
C18 C19 H19 122.3 .
C20 C19 C18 115.3(12) .
C20 C19 H19 122.3 .
C10 C11 H11 122.5 .
C10 C11 C12 114.9(11) .
C12 C11 H11 122.5 .
C4 C3 C2 116.4(12) .
C4 C3 H3 121.8 .
C2 C3 H3 121.8 .
C38 C39 H39A 109.5 .
C38 C39 H39B 109.5 .
C38 C39 H39C 109.5 .
H39A C39 H39B 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C27 C28 H28 118.3 .
C29 C28 C27 123.3(11) .
C29 C28 H28 118.3 .
C30 C29 H29 119.3 .
C28 C29 C30 121.5(12) .
C28 C29 H29 119.3 .
C13 C12 C11 123.0(11) .
C13 C12 H12 118.5 .
C11 C12 H12 118.5 .
C4 C5 C6 123.4(11) .
C4 C5 H5 118.3 .
C6 C5 H5 118.3 .
C20 C21 C22 122.9(10) .
C20 C21 H21 118.5 .
C22 C21 H21 118.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O2 1.689(4) .
Si1 O1 1.6567(16) .
Si1 N4 1.917(4) .
Si1 N6 1.919(4) .
Si1 N8 1.928(5) .
Si1 N2 1.923(5) .
Si2 O2 1.611(4) .
Si2 C35 1.896(7) .
Si2 C33 1.871(6) .
Si2 C34 1.872(6) .
O1 Si1 1.6567(16) 2_655
N4 C16 1.372(7) .
N4 C9 1.375(7) .
N6 C17 1.375(7) .
N6 C24 1.365(7) .
N8 C25 1.376(8) .
N8 C32 1.372(8) .
N2 C1 1.372(8) .
N2 C8 1.368(8) .
N5 C16 1.308(8) .
N5 C17 1.311(8) .
N7 C25 1.311(9) .
N7 C24 1.318(9) .
N1 C1 1.317(9) .
N1 C32 1.315(9) .
N3 C9 1.308(9) .
N3 C8 1.323(9) .
C16 C15 1.456(9) .
C25 C26 1.455(10) .
C1 C2 1.449(9) .
C9 C10 1.457(9) .
C17 C18 1.455(9) .
C32 C31 1.462(10) .
C35 C38 1.560(10) .
C35 C37 1.559(10) .
C35 C36 1.546(10) .
C8 C7 1.445(9) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C38 H38 1.0000 .
C38 C40 1.542(10) .
C38 C39 1.438(11) .
C31 C26 1.362(12) .
C31 C30 1.399(11) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C10 C15 1.389(11) .
C10 C11 1.395(10) .
C18 C23 1.367(12) .
C18 C19 1.400(10) .
C24 C23 1.449(10) .
C4 H4 0.9500 .
C4 C3 1.364(16) .
C4 C5 1.316(19) .
C15 C14 1.393(10) .
C23 C22 1.407(10) .
C7 C2 1.387(12) .
C7 C6 1.405(11) .
C2 C3 1.393(11) .
C26 C27 1.397(11) .
C13 H13 0.9500 .
C13 C14 1.382(15) .
C13 C12 1.357(17) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C20 H20 0.9500 .
C20 C19 1.392(15) .
C20 C21 1.34(2) .
C30 H30 0.9500 .
C30 C29 1.352(16) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C27 H27 0.9500 .
C27 C28 1.436(16) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C14 H14 0.9500 .
C6 H6 0.9500 .
C6 C5 1.465(16) .
C22 H22 0.9500 .
C22 C21 1.408(17) .
C19 H19 0.9500 .
C11 H11 0.9500 .
C11 C12 1.403(16) .
C3 H3 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C28 H28 0.9500 .
C28 C29 1.351(19) .
C29 H29 0.9500 .
C12 H12 0.9500 .
C5 H5 0.9500 .
C21 H21 0.9500 .
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
Si1 N4 C16 N5 -0.4(9)
Si1 N4 C16 C15 180.0(4)
Si1 N4 C9 N3 -1.4(9)
Si1 N4 C9 C10 179.2(4)
Si1 N6 C17 N5 1.1(9)
Si1 N6 C17 C18 -179.8(4)
Si1 N6 C24 N7 -0.6(9)
Si1 N6 C24 C23 -179.9(4)
Si1 N8 C25 N7 1.5(9)
Si1 N8 C25 C26 -177.8(4)
Si1 N8 C32 N1 -2.2(9)
Si1 N8 C32 C31 176.8(4)
Si1 N2 C1 N1 1.3(9)
Si1 N2 C1 C2 -178.9(4)
Si1 N2 C8 N3 -1.2(9)
Si1 N2 C8 C7 179.3(4)
Si2 C35 C38 C40 172.3(6)
Si2 C35 C38 C39 42.0(10)
O2 Si2 C35 C38 164.1(5)
O2 Si2 C35 C37 43.9(5)
O2 Si2 C35 C36 -71.4(6)
N4 Si1 O2 Si2 -60.7(6)
N4 C16 C15 C10 1.2(7)
N4 C16 C15 C14 -178.5(7)
N4 C9 C10 C15 1.1(7)
N4 C9 C10 C11 180.0(7)
N6 Si1 O2 Si2 29.3(6)
N6 C17 C18 C23 -0.1(7)
N6 C17 C18 C19 -178.8(7)
N6 C24 C23 C18 -0.7(7)
N6 C24 C23 C22 179.3(7)
N8 Si1 O2 Si2 119.5(6)
N8 C25 C26 C31 1.0(8)
N8 C25 C26 C27 178.5(7)
N8 C32 C31 C26 1.6(8)
N8 C32 C31 C30 -176.7(7)
N2 Si1 O2 Si2 -150.6(6)
N2 C1 C2 C7 -0.5(8)
N2 C1 C2 C3 -179.9(7)
N2 C8 C7 C2 -0.6(8)
N2 C8 C7 C6 -179.9(7)
N5 C16 C15 C10 -178.5(6)
N5 C16 C15 C14 1.8(11)
N5 C17 C18 C23 179.0(6)
N5 C17 C18 C19 0.4(11)
N7 C25 C26 C31 -178.4(6)
N7 C25 C26 C27 -0.8(12)
N7 C24 C23 C18 179.9(6)
N7 C24 C23 C22 0.0(12)
N1 C1 C2 C7 179.4(6)
N1 C1 C2 C3 0.0(12)
N1 C32 C31 C26 -179.3(6)
N1 C32 C31 C30 2.4(12)
N3 C9 C10 C15 -178.3(6)
N3 C9 C10 C11 0.5(11)
N3 C8 C7 C2 179.9(6)
N3 C8 C7 C6 0.6(11)
C16 N4 C9 N3 179.0(6)
C16 N4 C9 C10 -0.4(7)
C16 N5 C17 N6 0.7(10)
C16 N5 C17 C18 -178.2(6)
C16 C15 C14 C13 179.7(8)
C25 N8 C32 N1 180.0(6)
C25 N8 C32 C31 -1.0(7)
C25 N7 C24 N6 1.4(10)
C25 N7 C24 C23 -179.4(6)
C25 C26 C27 C28 -177.0(8)
C1 N2 C8 N3 179.8(6)
C1 N2 C8 C7 0.3(7)
C1 N1 C32 N8 -0.3(10)
C1 N1 C32 C31 -179.1(6)
C1 C2 C3 C4 178.7(8)
C9 N4 C16 N5 179.2(6)
C9 N4 C16 C15 -0.4(7)
C9 N3 C8 N2 1.3(10)
C9 N3 C8 C7 -179.2(6)
C9 C10 C15 C16 -1.4(7)
C9 C10 C15 C14 178.4(6)
C9 C10 C11 C12 -178.5(7)
C17 N6 C24 N7 180.0(6)
C17 N6 C24 C23 0.7(7)
C17 N5 C16 N4 -1.1(10)
C17 N5 C16 C15 178.5(6)
C17 C18 C23 C24 0.5(8)
C17 C18 C23 C22 -179.6(6)
C17 C18 C19 C20 179.3(8)
C32 N8 C25 N7 179.3(6)
C32 N8 C25 C26 0.1(7)
C32 N1 C1 N2 0.8(10)
C32 N1 C1 C2 -179.1(6)
C32 C31 C26 C25 -1.5(8)
C32 C31 C26 C27 -179.4(6)
C32 C31 C30 C29 178.5(8)
C35 Si2 O2 Si1 -169.7(6)
C8 N2 C1 N1 -179.8(6)
C8 N2 C1 C2 0.1(7)
C8 N3 C9 N4 0.0(10)
C8 N3 C9 C10 179.4(6)
C8 C7 C2 C1 0.6(8)
C8 C7 C2 C3 -179.9(6)
C8 C7 C6 C5 179.9(7)
C33 Si2 O2 Si1 69.5(6)
C33 Si2 C35 C38 -78.0(6)
C33 Si2 C35 C37 161.8(5)
C33 Si2 C35 C36 46.5(6)
C31 C26 C27 C28 0.4(12)
C31 C30 C29 C28 0.6(17)
C34 Si2 O2 Si1 -49.6(7)
C34 Si2 C35 C38 45.2(6)
C34 Si2 C35 C37 -75.0(6)
C34 Si2 C35 C36 169.6(5)
C10 C15 C14 C13 0.0(11)
C10 C11 C12 C13 0.7(15)
C18 C23 C22 C21 0.5(12)
C24 N6 C17 N5 -179.4(6)
C24 N6 C17 C18 -0.4(7)
C24 N7 C25 N8 -1.9(10)
C24 N7 C25 C26 177.3(6)
C24 C23 C22 C21 -179.6(8)
C15 C10 C11 C12 0.2(11)
C23 C18 C19 C20 0.8(12)
C23 C22 C21 C20 -0.4(17)
C7 C2 C3 C4 -0.7(12)
C7 C6 C5 C4 0.2(15)
C2 C7 C6 C5 0.7(11)
C26 C31 C30 C29 0.5(13)
C26 C27 C28 C29 0.7(16)
C37 C35 C38 C40 -68.1(9)
C37 C35 C38 C39 161.7(8)
C30 C31 C26 C25 176.9(7)
C30 C31 C26 C27 -1.0(12)
C27 C28 C29 C30 -1(2)
C36 C35 C38 C40 50.5(10)
C36 C35 C38 C39 -79.8(9)
C14 C13 C12 C11 -1.3(18)
C6 C7 C2 C1 180.0(6)
C6 C7 C2 C3 -0.5(11)
C19 C18 C23 C24 179.3(6)
C19 C18 C23 C22 -0.8(12)
C19 C20 C21 C22 1(2)
C11 C10 C15 C16 179.7(6)
C11 C10 C15 C14 -0.6(11)
C3 C4 C5 C6 -1(2)
C12 C13 C14 C15 0.9(15)
C5 C4 C3 C2 1.7(17)
C21 C20 C19 C18 -0.7(16)
