#------------------------------------------------------------------------------
#$Date: 2020-12-06 15:06:43 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559169.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_1559169
loop_
_publ_author_name
'Numasawa, Koji'
'Hanaoka, Kenjiro'
'Ikeno, Takayuki'
'Echizen, Honami'
'Ishikawa, Tomoe'
'Morimoto, Masakazu'
'Komatsu, Toru'
'Ueno, Tasuku'
'Ikegaya, Yuji'
'Nagano, Tetsuo'
'Urano, Yasuteru'
_publ_section_title
;
 A cytosolically localized far-red to near-infrared rhodamine-based
 fluorescent probe for calcium ions.
;
_journal_issue                   23
_journal_name_full               'The Analyst'
_journal_page_first              7736
_journal_page_last               7740
_journal_paper_doi               10.1039/d0an01739f
_journal_volume                  145
_journal_year                    2020
_chemical_formula_sum            'C26 H28 N2 O2 Si'
_chemical_formula_weight         428.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-10-12 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.5919(2)
_cell_length_b                   32.0914(6)
_cell_length_c                   21.4030(5)
_cell_measurement_reflns_used    488
_cell_measurement_temperature    93.(2)
_cell_measurement_theta_max      34.7671
_cell_measurement_theta_min      5.9897
_cell_volume                     5214.5(2)
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39232
_diffrn_reflns_theta_full        66.57
_diffrn_reflns_theta_max         66.57
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.374
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8260
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1032P)²+2.2894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                8112
_reflns_number_total             8260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0an01739f4.cif
_cod_data_source_block           2-COOHSiR650
_cod_depositor_comments          'Adding full bibliography for 1559169.cif.'
_cod_database_code               1559169
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.0585(5) 0.45085(12) 0.0318(2) 0.0354(9) Uani d . . . 1 . .
C C2 0.2409(5) 0.44570(11) 0.0532(2) 0.0342(9) Uani d . . . 1 . .
C C3 0.3933(5) 0.46606(13) 0.0343(2) 0.0410(10) Uani d . . . 1 . .
H H3 0.3897 0.4873 0.0034 0.049 Uiso calc U . R 1 . .
C C4 0.5497(5) 0.45458(14) 0.0618(3) 0.0443(11) Uani d . . . 1 . .
H H4 0.6562 0.4679 0.0498 0.053 Uiso calc U . R 1 . .
C C5 0.5524(5) 0.42339(14) 0.1074(2) 0.0402(10) Uani d . . . 1 . .
H H5 0.6616 0.4156 0.1257 0.048 Uiso calc U . R 1 . .
C C6 0.4003(5) 0.40368(12) 0.1264(2) 0.0353(9) Uani d . . . 1 . .
H H6 0.4031 0.3828 0.1578 0.042 Uiso calc U . R 1 . .
C C7 0.2429(5) 0.41529(11) 0.0984(2) 0.0307(8) Uani d . . . 1 . .
C C8 0.0561(5) 0.39964(12) 0.1103(2) 0.0314(8) Uani d . . . 1 . .
C C9 -0.0059(5) 0.41398(13) 0.1744(2) 0.0330(8) Uani d . . . 1 . .
C C10 -0.0175(5) 0.45707(13) 0.1843(2) 0.0384(9) Uani d . . . 1 . .
H H10 0.0105 0.4755 0.151 0.046 Uiso calc U . R 1 . .
C C11 -0.0680(6) 0.47335(15) 0.2407(3) 0.0463(11) Uani d . . . 1 . .
H H11 -0.0743 0.5028 0.2452 0.056 Uiso calc U . R 1 . .
C C12 -0.1101(6) 0.44845(16) 0.2910(2) 0.0445(11) Uani d . . . 1 . .
C C13 -0.1018(6) 0.40548(16) 0.2810(2) 0.0460(11) Uani d . . . 1 . .
H H13 -0.1317 0.3872 0.3143 0.055 Uiso calc U . R 1 . .
C C14 -0.0513(6) 0.38846(14) 0.2240(2) 0.0404(10) Uani d . . . 1 . .
C C15 0.0408(5) 0.35367(12) 0.0916(2) 0.0313(8) Uani d . . . 1 . .
C C16 0.0729(5) 0.34363(13) 0.0295(2) 0.0370(9) Uani d . . . 1 . .
H H16 0.096 0.3655 0.0008 0.044 Uiso calc U . R 1 . .
C C17 0.0723(5) 0.30350(14) 0.0082(2) 0.0411(10) Uani d . . . 1 . .
H H17 0.0918 0.2982 -0.0349 0.049 Uiso calc U . R 1 . .
C C18 0.0432(6) 0.26987(14) 0.0495(2) 0.0429(10) Uani d . . . 1 . .
C C19 0.0098(6) 0.27997(14) 0.1117(3) 0.0438(10) Uani d . . . 1 . .
H H19 -0.0134 0.2581 0.1405 0.053 Uiso calc U . R 1 . .
C C20 0.0094(6) 0.32119(13) 0.1332(2) 0.0394(9) Uani d . . . 1 . .
C C21 -0.1687(8) 0.51064(19) 0.3538(3) 0.0637(16) Uani d . . . 1 . .
H H21A -0.05 0.5223 0.3492 0.096 Uiso calc U . R 1 . .
H H21B -0.216 0.5183 0.3949 0.096 Uiso calc U . R 1 . .
H H21C -0.2453 0.5218 0.321 0.096 Uiso calc U . R 1 . .
C C22 -0.1916(15) 0.4361(5) 0.4027(4) 0.157(6) Uani d . . . 1 . .
H H22A -0.2811 0.4156 0.3907 0.235 Uiso calc U . R 1 . .
H H22B -0.2321 0.4517 0.4394 0.235 Uiso calc U . R 1 . .
H H22C -0.0813 0.4217 0.4127 0.235 Uiso calc U . R 1 . .
C C23 0.1108(8) 0.22013(17) -0.0322(3) 0.0633(15) Uani d . . . 1 . .
H H23A 0.0292 0.2302 -0.0642 0.095 Uiso calc U . R 1 . .
H H23B 0.1252 0.1899 -0.0364 0.095 Uiso calc U . R 1 . .
H H23C 0.2252 0.2338 -0.0373 0.095 Uiso calc U . R 1 . .
C C24 0.0203(7) 0.19505(13) 0.0717(3) 0.0548(13) Uani d . . . 1 . .
H H24A 0.1252 0.1929 0.0982 0.082 Uiso calc U . R 1 . .
H H24B 0.0042 0.169 0.0485 0.082 Uiso calc U . R 1 . .
H H24C -0.0833 0.2002 0.0979 0.082 Uiso calc U . R 1 . .
C C25 -0.2601(19) 0.3087(3) 0.2406(5) 0.171(7) Uani d . . . 1 . .
H H25A -0.2904 0.3178 0.2829 0.256 Uiso calc U . R 1 . .
H H25B -0.2544 0.2782 0.2394 0.256 Uiso calc U . R 1 . .
H H25C -0.3501 0.3185 0.2112 0.256 Uiso calc U . R 1 . .
C C26 0.146(2) 0.3114(2) 0.2668(5) 0.192(8) Uani d . . . 1 . .
H H26A 0.255 0.3257 0.2549 0.288 Uiso calc U . R 1 . .
H H26B 0.1597 0.2814 0.2604 0.288 Uiso calc U . R 1 . .
H H26C 0.1206 0.3169 0.3109 0.288 Uiso calc U . R 1 . .
C C27 0.5304(7) 0.57522(17) 0.0872(3) 0.0503(12) Uani d . . . 1 . .
C C28 0.7139(6) 0.57420(15) 0.1118(3) 0.0473(11) Uani d . . . 1 . .
C C29 0.8668(7) 0.56361(17) 0.0814(3) 0.0543(13) Uani d . . . 1 . .
H H29 0.8654 0.5551 0.0389 0.065 Uiso calc U . R 1 . .
C C30 1.0223(7) 0.56572(17) 0.1146(3) 0.0591(14) Uani d . . . 1 . .
H H30 1.1305 0.5588 0.0948 0.071 Uiso calc U . R 1 . .
C C31 1.0205(6) 0.57797(16) 0.1770(3) 0.0559(14) Uani d . . . 1 . .
H H31 1.1289 0.5799 0.199 0.067 Uiso calc U . R 1 . .
C C32 0.8666(6) 0.58728(14) 0.2076(3) 0.0457(11) Uani d . . . 1 . .
H H32 0.8664 0.5944 0.2507 0.055 Uiso calc U . R 1 . .
C C33 0.7112(6) 0.58593(14) 0.1734(3) 0.0465(11) Uani d . . . 1 . .
C C34 0.5217(6) 0.59351(16) 0.1951(3) 0.0470(11) Uani d . . . 1 . .
C C35 0.4952(6) 0.63891(15) 0.2137(3) 0.0496(12) Uani d . . . 1 . .
C C36 0.5237(8) 0.66868(19) 0.1669(3) 0.0616(14) Uani d . . . 1 . .
H H36 0.5558 0.6596 0.1262 0.074 Uiso calc U . R 1 . .
C C37 0.5067(8) 0.71091(19) 0.1781(4) 0.0668(16) Uani d . . . 1 . .
H H37 0.528 0.7301 0.1452 0.08 Uiso calc U . R 1 . .
C C38 0.4589(7) 0.72562(18) 0.2367(3) 0.0635(16) Uani d . . . 1 . .
C C39 0.4272(6) 0.69534(16) 0.2842(3) 0.0519(13) Uani d . . . 1 . .
H H39 0.3921 0.7044 0.3246 0.062 Uiso calc U . R 1 . .
C C40 0.4462(5) 0.65281(15) 0.2731(3) 0.0439(11) Uani d . . . 1 . .
C C41 0.4639(5) 0.55829(14) 0.2389(2) 0.0411(10) Uani d . . . 1 . .
C C42 0.4677(6) 0.51782(15) 0.2151(3) 0.0456(11) Uani d . . . 1 . .
H H42 0.5021 0.5136 0.1729 0.055 Uiso calc U . R 1 . .
C C43 0.4235(6) 0.48418(15) 0.2506(3) 0.0470(12) Uani d . . . 1 . .
H H43 0.4288 0.4572 0.2326 0.056 Uiso calc U . R 1 . .
C C44 0.3711(6) 0.48825(14) 0.3126(2) 0.0447(11) Uani d . . . 1 . .
C C45 0.3669(5) 0.52895(13) 0.3369(2) 0.0411(9) Uani d . . . 1 . .
H H45 0.3323 0.533 0.3792 0.049 Uiso calc U . R 1 . .
C C46 0.4113(5) 0.56311(14) 0.3015(2) 0.0394(10) Uani d . . . 1 . .
C C47 0.3541(9) 0.41256(18) 0.3221(3) 0.0697(16) Uani d . . . 1 . .
H H47A 0.275 0.4086 0.2864 0.105 Uiso calc U . R 1 . .
H H47B 0.3284 0.3915 0.354 0.105 Uiso calc U . R 1 . .
H H47C 0.4765 0.4096 0.3082 0.105 Uiso calc U . R 1 . .
C C48 0.2834(10) 0.45824(19) 0.4126(3) 0.0721(17) Uani d . . . 1 . .
H H48A 0.3875 0.4673 0.436 0.108 Uiso calc U . R 1 . .
H H48B 0.2423 0.4314 0.4289 0.108 Uiso calc U . R 1 . .
H H48C 0.1898 0.4791 0.417 0.108 Uiso calc U . R 1 . .
C C49 0.4893(11) 0.7977(2) 0.1991(5) 0.090(3) Uani d . . . 1 . .
H H49A 0.6178 0.7987 0.1952 0.135 Uiso calc U . R 1 . .
H H49B 0.4449 0.8254 0.21 0.135 Uiso calc U . R 1 . .
H H49C 0.4376 0.7888 0.1593 0.135 Uiso calc U . R 1 . .
C C50 0.3948(9) 0.78251(17) 0.3081(4) 0.081(2) Uani d . . . 1 . .
H H50A 0.2881 0.7683 0.3225 0.122 Uiso calc U . R 1 . .
H H50B 0.373 0.8126 0.3062 0.122 Uiso calc U . R 1 . .
H H50C 0.4914 0.7769 0.3373 0.122 Uiso calc U . R 1 . .
C C51 0.1908(7) 0.62417(16) 0.3785(3) 0.0533(12) Uani d . . . 1 . .
H H51A 0.1848 0.6527 0.3945 0.08 Uiso calc U . R 1 . .
H H51B 0.1781 0.6045 0.4132 0.08 Uiso calc U . R 1 . .
H H51C 0.0956 0.6197 0.3483 0.08 Uiso calc U . R 1 . .
C C52 0.5997(7) 0.62000(15) 0.3964(3) 0.0539(13) Uani d . . . 1 . .
H H52A 0.7072 0.609 0.3772 0.081 Uiso calc U . R 1 . .
H H52B 0.5723 0.6039 0.4341 0.081 Uiso calc U . R 1 . .
H H52C 0.6174 0.6493 0.4077 0.081 Uiso calc U . R 1 . .
N N1 -0.1608(6) 0.46615(15) 0.3487(2) 0.0588(11) Uani d . . . 1 . .
N N2 0.0423(6) 0.22939(12) 0.0278(3) 0.0579(12) Uani d . . . 1 . .
N N3 0.4404(8) 0.76787(15) 0.2485(3) 0.0790(17) Uani d . . . 1 . .
N N4 0.3279(7) 0.45380(13) 0.3480(2) 0.0599(11) Uani d . . . 1 . .
O O1 -0.0030(4) 0.47426(11) -0.00645(18) 0.0477(8) Uani d . . . 1 . .
O O2 -0.0445(3) 0.42352(9) 0.06322(14) 0.0335(6) Uani d . . . 1 . .
O O3 0.4721(5) 0.56747(14) 0.03659(19) 0.0607(10) Uani d . . . 1 . .
O O4 0.4243(4) 0.58672(12) 0.13546(17) 0.0491(8) Uani d . . . 1 . .
Si Si1 -0.0391(3) 0.33099(4) 0.21789(8) 0.0717(6) Uani d . . . 1 . .
Si Si2 0.41000(15) 0.61569(4) 0.33895(7) 0.0411(3) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O2 . . 121.2(4) ?
O1 C1 C2 . . 130.4(4) ?
O2 C1 C2 . . 108.4(3) ?
C7 C2 C3 . . 122.0(4) ?
C7 C2 C1 . . 108.1(3) ?
C3 C2 C1 . . 129.9(4) ?
C4 C3 C2 . . 117.9(4) ?
C3 C4 C5 . . 120.2(4) ?
C6 C5 C4 . . 121.5(4) ?
C5 C6 C7 . . 118.0(4) ?
C2 C7 C6 . . 120.3(4) ?
C2 C7 C8 . . 109.9(3) ?
C6 C7 C8 . . 129.7(4) ?
O2 C8 C9 . . 107.4(3) ?
O2 C8 C7 . . 101.3(3) ?
C9 C8 C7 . . 109.8(3) ?
O2 C8 C15 . . 106.3(3) ?
C9 C8 C15 . . 120.2(3) ?
C7 C8 C15 . . 110.1(3) ?
C14 C9 C10 . . 116.9(4) ?
C14 C9 C8 . . 126.1(4) ?
C10 C9 C8 . . 117.0(4) ?
C11 C10 C9 . . 121.8(4) ?
C10 C11 C12 . . 122.2(4) ?
C11 C12 C13 . . 116.1(4) ?
C11 C12 N1 . . 120.9(5) ?
C13 C12 N1 . . 123.0(5) ?
C14 C13 C12 . . 122.4(5) ?
C9 C14 C13 . . 120.6(4) ?
C9 C14 Si1 . . 121.5(4) ?
C13 C14 Si1 . . 117.9(4) ?
C16 C15 C20 . . 117.9(4) ?
C16 C15 C8 . . 117.4(4) ?
C20 C15 C8 . . 124.5(4) ?
C17 C16 C15 . . 122.5(4) ?
C16 C17 C18 . . 120.8(5) ?
N2 C18 C19 . . 122.6(5) ?
N2 C18 C17 . . 120.7(5) ?
C19 C18 C17 . . 116.7(4) ?
C18 C19 C20 . . 122.3(4) ?
C15 C20 C19 . . 119.7(4) ?
C15 C20 Si1 . . 121.8(3) ?
C19 C20 Si1 . . 118.5(4) ?
O3 C27 O4 . . 121.6(5) ?
O3 C27 C28 . . 131.4(5) ?
O4 C27 C28 . . 107.0(4) ?
C33 C28 C29 . . 122.4(5) ?
C33 C28 C27 . . 108.6(4) ?
C29 C28 C27 . . 128.9(5) ?
C28 C29 C30 . . 117.9(5) ?
C29 C30 C31 . . 120.0(5) ?
C32 C31 C30 . . 121.8(5) ?
C31 C32 C33 . . 117.7(5) ?
C28 C33 C32 . . 120.2(5) ?
C28 C33 C34 . . 110.5(4) ?
C32 C33 C34 . . 129.2(5) ?
O4 C34 C35 . . 107.3(4) ?
O4 C34 C33 . . 100.5(4) ?
C35 C34 C33 . . 110.8(4) ?
O4 C34 C41 . . 105.9(4) ?
C35 C34 C41 . . 120.5(4) ?
C33 C34 C41 . . 109.7(4) ?
C40 C35 C36 . . 118.3(5) ?
C40 C35 C34 . . 125.3(5) ?
C36 C35 C34 . . 116.4(5) ?
C37 C36 C35 . . 122.0(6) ?
C36 C37 C38 . . 121.0(6) ?
N3 C38 C37 . . 121.6(6) ?
N3 C38 C39 . . 121.2(6) ?
C37 C38 C39 . . 117.2(5) ?
C40 C39 C38 . . 121.8(6) ?
C39 C40 C35 . . 119.8(5) ?
C39 C40 Si2 . . 118.7(4) ?
C35 C40 Si2 . . 121.5(3) ?
C42 C41 C46 . . 117.1(5) ?
C42 C41 C34 . . 117.2(4) ?
C46 C41 C34 . . 125.6(4) ?
C43 C42 C41 . . 121.9(5) ?
C42 C43 C44 . . 121.9(4) ?
N4 C44 C43 . . 121.1(4) ?
N4 C44 C45 . . 122.3(5) ?
C43 C44 C45 . . 116.6(5) ?
C46 C45 C44 . . 122.0(5) ?
C45 C46 C41 . . 120.5(4) ?
C45 C46 Si2 . . 118.8(4) ?
C41 C46 Si2 . . 120.7(4) ?
C12 N1 C21 . . 118.7(5) ?
C12 N1 C22 . . 116.7(6) ?
C21 N1 C22 . . 124.5(6) ?
C18 N2 C23 . . 120.0(5) ?
C18 N2 C24 . . 119.7(5) ?
C23 N2 C24 . . 117.9(4) ?
C38 N3 C50 . . 121.2(6) ?
C38 N3 C49 . . 118.6(7) ?
C50 N3 C49 . . 119.8(6) ?
C44 N4 C48 . . 120.5(4) ?
C44 N4 C47 . . 119.2(5) ?
C48 N4 C47 . . 119.6(5) ?
C1 O2 C8 . . 112.1(3) ?
C27 O4 C34 . . 113.3(3) ?
C14 Si1 C26 . . 109.5(3) ?
C14 Si1 C20 . . 104.2(2) ?
C26 Si1 C20 . . 109.8(5) ?
C14 Si1 C25 . . 108.4(4) ?
C26 Si1 C25 . . 113.5(7) ?
C20 Si1 C25 . . 111.1(3) ?
C40 Si2 C46 . . 104.5(2) ?
C40 Si2 C51 . . 112.1(2) ?
C46 Si2 C51 . . 109.1(2) ?
C40 Si2 C52 . . 109.3(2) ?
C46 Si2 C52 . . 109.9(2) ?
C51 Si2 C52 . . 111.6(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.205(6) ?
C1 O2 . 1.354(5) ?
C1 C2 . 1.468(6) ?
C2 C7 . 1.374(6) ?
C2 C3 . 1.389(6) ?
C3 C4 . 1.375(7) ?
C4 C5 . 1.398(7) ?
C5 C6 . 1.378(6) ?
C6 C7 . 1.388(6) ?
C7 C8 . 1.526(5) ?
C8 O2 . 1.478(5) ?
C8 C9 . 1.522(6) ?
C8 C15 . 1.533(5) ?
C9 C14 . 1.384(7) ?
C9 C10 . 1.402(6) ?
C10 C11 . 1.369(7) ?
C11 C12 . 1.380(8) ?
C12 C13 . 1.397(7) ?
C12 N1 . 1.411(6) ?
C13 C14 . 1.390(7) ?
C14 Si1 . 1.851(5) ?
C15 C16 . 1.388(7) ?
C15 C20 . 1.392(6) ?
C16 C17 . 1.366(6) ?
C17 C18 . 1.412(7) ?
C18 N2 . 1.380(6) ?
C18 C19 . 1.393(7) ?
C19 C20 . 1.401(6) ?
C20 Si1 . 1.876(5) ?
C21 N1 . 1.433(7) ?
C22 N1 . 1.523(13) ?
C23 N2 . 1.417(8) ?
C24 N2 . 1.457(7) ?
C25 Si1 . 1.887(10) ?
C26 Si1 . 1.862(11) ?
C27 O3 . 1.197(7) ?
C27 O4 . 1.361(6) ?
C27 C28 . 1.490(7) ?
C28 C33 . 1.371(8) ?
C28 C29 . 1.373(7) ?
C29 C30 . 1.379(8) ?
C30 C31 . 1.393(9) ?
C31 C32 . 1.373(7) ?
C32 C33 . 1.390(7) ?
C33 C34 . 1.532(7) ?
C34 O4 . 1.492(6) ?
C34 C35 . 1.524(7) ?
C34 C41 . 1.532(7) ?
C35 C40 . 1.396(8) ?
C35 C36 . 1.401(8) ?
C36 C37 . 1.382(9) ?
C37 C38 . 1.387(10) ?
C38 N3 . 1.386(8) ?
C38 C39 . 1.428(9) ?
C39 C40 . 1.393(7) ?
C40 Si2 . 1.867(6) ?
C41 C42 . 1.395(6) ?
C41 C46 . 1.405(7) ?
C42 C43 . 1.362(8) ?
C43 C44 . 1.390(8) ?
C44 N4 . 1.381(7) ?
C44 C45 . 1.407(6) ?
C45 C46 . 1.375(7) ?
C46 Si2 . 1.868(4) ?
C47 N4 . 1.449(7) ?
C48 N4 . 1.429(8) ?
C49 N3 . 1.473(10) ?
C50 N3 . 1.404(10) ?
C51 Si2 . 1.887(5) ?
C52 Si2 . 1.899(5) ?
