# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d15153_A
_database_code_depnum_ccdc_archive 'CCDC 1817435'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Bis(benzoate) silicon phthalocyanine'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H26 N8 O4 Si'
_chemical_formula_sum            'C46 H26 N8 O4 Si'
_chemical_formula_weight         782.84

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2516(5)
_cell_length_b                   10.4441(5)
_cell_length_c                   10.6544(5)
_cell_angle_alpha                108.442(2)
_cell_angle_beta                 112.993(2)
_cell_angle_gamma                97.706(2)
_cell_volume                     859.00(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      4.67
_cell_measurement_theta_max      67.14

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.132
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19258
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.671
_diffrn_reflns_theta_max         67.825
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             3049
_reflns_number_gt                2944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+0.5112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3049
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.5000 0.5000 0.5000 0.01535(13) Uani 1 2 d S . P . .
O1 O 0.56876(11) 0.36203(10) 0.54157(10) 0.0184(2) Uani 1 1 d . . . . .
O2 O 0.45350(13) 0.16878(11) 0.32630(11) 0.0299(3) Uani 1 1 d . . . . .
N1 N 0.72270(13) 0.61608(11) 0.62217(12) 0.0171(2) Uani 1 1 d . . . . .
N2 N 0.73691(14) 0.70010(12) 0.86818(12) 0.0190(3) Uani 1 1 d . . . . .
N3 N 0.46613(13) 0.54855(11) 0.67212(12) 0.0169(2) Uani 1 1 d . . . . .
N4 N 0.17803(14) 0.41810(12) 0.56213(13) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.79948(16) 0.69391(14) 0.77492(15) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.58108(16) 0.63362(14) 0.81833(15) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.50556(17) 0.64323(14) 0.91574(15) 0.0187(3) Uani 1 1 d . . . . .
C4 C 0.56653(18) 0.71133(15) 1.07005(16) 0.0227(3) Uani 1 1 d . . . . .
H4A H 0.6781 0.7666 1.1330 0.027 Uiso 1 1 calc R U . . .
C5 C 0.45771(19) 0.69491(15) 1.12707(16) 0.0255(3) Uani 1 1 d . . . . .
H5A H 0.4962 0.7377 1.2318 0.031 Uiso 1 1 calc R U . . .
C6 C 0.29156(19) 0.61650(16) 1.03418(17) 0.0266(3) Uani 1 1 d . . . . .
H6A H 0.2197 0.6090 1.0771 0.032 Uiso 1 1 calc R U . . .
C7 C 0.23085(18) 0.55024(15) 0.88181(16) 0.0233(3) Uani 1 1 d . . . . .
H7A H 0.1184 0.4977 0.8185 0.028 Uiso 1 1 calc R U . . .
C8 C 0.34142(17) 0.56365(14) 0.82483(15) 0.0190(3) Uani 1 1 d . . . . .
C9 C 0.32001(16) 0.50438(14) 0.67470(15) 0.0179(3) Uani 1 1 d . . . . .
C10 C 0.16093(16) 0.36243(14) 0.42572(15) 0.0181(3) Uani 1 1 d . . . . .
C11 C 0.00798(16) 0.26486(14) 0.30169(15) 0.0193(3) Uani 1 1 d . . . . .
C12 C -0.14105(17) 0.20803(15) 0.29536(17) 0.0230(3) Uani 1 1 d . . . . .
H12A H -0.1577 0.2348 0.3814 0.028 Uiso 1 1 calc R U . . .
C13 C -0.26391(17) 0.11054(16) 0.15766(17) 0.0260(3) Uani 1 1 d . . . . .
H13A H -0.3672 0.0695 0.1490 0.031 Uiso 1 1 calc R U . . .
C14 C -0.23887(18) 0.07124(15) 0.03095(17) 0.0256(3) Uani 1 1 d . . . . .
H14A H -0.3250 0.0031 -0.0614 0.031 Uiso 1 1 calc R U . . .
C15 C -0.09106(17) 0.12969(15) 0.03751(16) 0.0226(3) Uani 1 1 d . . . . .
H15A H -0.0746 0.1039 -0.0487 0.027 Uiso 1 1 calc R U . . .
C16 C 0.03270(16) 0.22812(14) 0.17606(15) 0.0191(3) Uani 1 1 d . . . . .
C17 C 0.55581(17) 0.23362(14) 0.45559(15) 0.0200(3) Uani 1 1 d . . . . .
C18 C 0.68389(17) 0.17406(15) 0.53336(15) 0.0200(3) Uani 1 1 d . . . . .
C19 C 0.6696(2) 0.03278(16) 0.46307(18) 0.0288(3) Uani 1 1 d . . . . .
H19A H 0.5768 -0.0251 0.3700 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7907(2) -0.02375(17) 0.5285(2) 0.0348(4) Uani 1 1 d . . . . .
H20A H 0.7812 -0.1203 0.4801 0.042 Uiso 1 1 calc R U . . .
C21 C 0.9258(2) 0.06074(18) 0.6647(2) 0.0339(4) Uani 1 1 d . . . . .
H21A H 1.0083 0.0216 0.7099 0.041 Uiso 1 1 calc R U . . .
C22 C 0.94082(19) 0.20121(17) 0.73475(18) 0.0305(4) Uani 1 1 d . . . . .
H22A H 1.0337 0.2588 0.8279 0.037 Uiso 1 1 calc R U . . .
C23 C 0.82002(18) 0.25844(15) 0.66893(16) 0.0228(3) Uani 1 1 d . . . . .
H23A H 0.8306 0.3554 0.7168 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Si1 O1 1.7626(9) . ?
Si1 O1 1.7627(9) 2_666 ?
Si1 N3 1.9030(11) 2_666 ?
Si1 N3 1.9030(11) . ?
Si1 N1 1.9093(11) . ?
Si1 N1 1.9093(11) 2_666 ?
O1 C17 1.3213(17) . ?
O2 C17 1.2130(17) . ?
N1 C10 1.3808(18) 2_666 ?
N1 C1 1.3852(17) . ?
N2 C2 1.3201(18) . ?
N2 C1 1.3211(18) . ?
N3 C9 1.3823(17) . ?
N3 C2 1.3870(17) . ?
N4 C10 1.3178(18) . ?
N4 C9 1.3206(18) . ?
C1 C16 1.4508(19) 2_666 ?
C2 C3 1.4474(19) . ?
C3 C8 1.392(2) . ?
C3 C4 1.398(2) . ?
C4 C5 1.382(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.405(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.379(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.4401(19) . ?
C10 N1 1.3808(18) 2_666 ?
C10 C11 1.4448(19) . ?
C11 C16 1.389(2) . ?
C11 C12 1.393(2) . ?
C12 C13 1.387(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.401(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.3967(19) . ?
C15 H15A 0.9500 . ?
C16 C1 1.4509(19) 2_666 ?
C17 C18 1.4947(19) . ?
C18 C23 1.387(2) . ?
C18 C19 1.388(2) . ?
C19 C20 1.384(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?

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
O1 Si1 O1 180.0 . 2_666 ?
O1 Si1 N3 92.42(4) . 2_666 ?
O1 Si1 N3 87.58(4) 2_666 2_666 ?
O1 Si1 N3 87.58(4) . . ?
O1 Si1 N3 92.42(4) 2_666 . ?
N3 Si1 N3 180.0 2_666 . ?
O1 Si1 N1 86.96(4) . . ?
O1 Si1 N1 93.04(4) 2_666 . ?
N3 Si1 N1 90.60(5) 2_666 . ?
N3 Si1 N1 89.40(5) . . ?
O1 Si1 N1 93.04(4) . 2_666 ?
O1 Si1 N1 86.96(4) 2_666 2_666 ?
N3 Si1 N1 89.40(5) 2_666 2_666 ?
N3 Si1 N1 90.60(5) . 2_666 ?
N1 Si1 N1 180.0 . 2_666 ?
C17 O1 Si1 132.07(9) . . ?
C10 N1 C1 106.68(11) 2_666 . ?
C10 N1 Si1 126.16(9) 2_666 . ?
C1 N1 Si1 127.16(9) . . ?
C2 N2 C1 120.65(12) . . ?
C9 N3 C2 106.58(11) . . ?
C9 N3 Si1 126.04(9) . . ?
C2 N3 Si1 127.38(9) . . ?
C10 N4 C9 121.09(12) . . ?
N2 C1 N1 127.69(12) . . ?
N2 C1 C16 122.46(12) . 2_666 ?
N1 C1 C16 109.85(12) . 2_666 ?
N2 C2 N3 127.61(12) . . ?
N2 C2 C3 122.44(12) . . ?
N3 C2 C3 109.94(12) . . ?
C8 C3 C4 120.70(13) . . ?
C8 C3 C2 106.42(12) . . ?
C4 C3 C2 132.87(13) . . ?
C5 C4 C3 117.19(14) . . ?
C5 C4 H4A 121.4 . . ?
C3 C4 H4A 121.4 . . ?
C4 C5 C6 121.70(14) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C7 C6 C5 121.18(14) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C8 117.10(14) . . ?
C6 C7 H7A 121.4 . . ?
C8 C7 H7A 121.4 . . ?
C7 C8 C3 122.09(13) . . ?
C7 C8 C9 131.01(13) . . ?
C3 C8 C9 106.89(12) . . ?
N4 C9 N3 128.14(13) . . ?
N4 C9 C8 121.69(12) . . ?
N3 C9 C8 110.14(11) . . ?
N4 C10 N1 127.93(12) . 2_666 ?
N4 C10 C11 121.98(13) . . ?
N1 C10 C11 110.08(12) 2_666 . ?
C16 C11 C12 121.97(13) . . ?
C16 C11 C10 106.83(12) . . ?
C12 C11 C10 131.17(13) . . ?
C13 C12 C11 116.91(14) . . ?
C13 C12 H12A 121.5 . . ?
C11 C12 H12A 121.5 . . ?
C12 C13 C14 121.40(14) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 121.42(13) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C14 C15 C16 117.25(14) . . ?
C14 C15 H15A 121.4 . . ?
C16 C15 H15A 121.4 . . ?
C11 C16 C15 121.03(13) . . ?
C11 C16 C1 106.49(12) . 2_666 ?
C15 C16 C1 132.45(13) . 2_666 ?
O2 C17 O1 124.97(13) . . ?
O2 C17 C18 122.07(13) . . ?
O1 C17 C18 112.96(12) . . ?
C23 C18 C19 119.81(13) . . ?
C23 C18 C17 121.48(13) . . ?
C19 C18 C17 118.60(13) . . ?
C20 C19 C18 120.02(15) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 119.93(15) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.29(14) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 119.90(15) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C18 C23 C22 120.03(14) . . ?
C18 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?

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
N3 Si1 O1 C17 -34.16(12) 2_666 . . . ?
N3 Si1 O1 C17 145.84(12) . . . . ?
N1 Si1 O1 C17 -124.64(12) . . . . ?
N1 Si1 O1 C17 55.36(12) 2_666 . . . ?
C2 N2 C1 N1 -4.2(2) . . . . ?
C2 N2 C1 C16 176.35(12) . . . 2_666 ?
C10 N1 C1 N2 -176.93(13) 2_666 . . . ?
Si1 N1 C1 N2 2.6(2) . . . . ?
C10 N1 C1 C16 2.61(14) 2_666 . . 2_666 ?
Si1 N1 C1 C16 -177.81(9) . . . 2_666 ?
C1 N2 C2 N3 2.2(2) . . . . ?
C1 N2 C2 C3 -176.90(12) . . . . ?
C9 N3 C2 N2 -179.16(13) . . . . ?
Si1 N3 C2 N2 1.1(2) . . . . ?
C9 N3 C2 C3 0.08(14) . . . . ?
Si1 N3 C2 C3 -179.71(8) . . . . ?
N2 C2 C3 C8 178.41(12) . . . . ?
N3 C2 C3 C8 -0.87(15) . . . . ?
N2 C2 C3 C4 -2.4(2) . . . . ?
N3 C2 C3 C4 178.30(14) . . . . ?
C8 C3 C4 C5 0.5(2) . . . . ?
C2 C3 C4 C5 -178.52(14) . . . . ?
C3 C4 C5 C6 -1.7(2) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C5 C6 C7 C8 0.5(2) . . . . ?
C6 C7 C8 C3 -1.7(2) . . . . ?
C6 C7 C8 C9 177.31(14) . . . . ?
C4 C3 C8 C7 1.2(2) . . . . ?
C2 C3 C8 C7 -179.53(12) . . . . ?
C4 C3 C8 C9 -178.02(12) . . . . ?
C2 C3 C8 C9 1.26(14) . . . . ?
C10 N4 C9 N3 -0.5(2) . . . . ?
C10 N4 C9 C8 -178.68(12) . . . . ?
C2 N3 C9 N4 -177.60(13) . . . . ?
Si1 N3 C9 N4 2.2(2) . . . . ?
C2 N3 C9 C8 0.73(14) . . . . ?
Si1 N3 C9 C8 -179.48(8) . . . . ?
C7 C8 C9 N4 -1.9(2) . . . . ?
C3 C8 C9 N4 177.17(12) . . . . ?
C7 C8 C9 N3 179.61(13) . . . . ?
C3 C8 C9 N3 -1.28(15) . . . . ?
C9 N4 C10 N1 -1.3(2) . . . 2_666 ?
C9 N4 C10 C11 178.31(12) . . . . ?
N4 C10 C11 C16 179.70(12) . . . . ?
N1 C10 C11 C16 -0.64(15) 2_666 . . . ?
N4 C10 C11 C12 -2.0(2) . . . . ?
N1 C10 C11 C12 177.70(13) 2_666 . . . ?
C16 C11 C12 C13 1.1(2) . . . . ?
C10 C11 C12 C13 -177.05(14) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C13 C14 C15 C16 0.8(2) . . . . ?
C12 C11 C16 C15 -1.3(2) . . . . ?
C10 C11 C16 C15 177.27(12) . . . . ?
C12 C11 C16 C1 -179.47(12) . . . 2_666 ?
C10 C11 C16 C1 -0.94(14) . . . 2_666 ?
C14 C15 C16 C11 0.3(2) . . . . ?
C14 C15 C16 C1 177.97(14) . . . 2_666 ?
Si1 O1 C17 O2 -21.6(2) . . . . ?
Si1 O1 C17 C18 157.56(9) . . . . ?
O2 C17 C18 C23 166.10(14) . . . . ?
O1 C17 C18 C23 -13.07(19) . . . . ?
O2 C17 C18 C19 -10.2(2) . . . . ?
O1 C17 C18 C19 170.66(13) . . . . ?
C23 C18 C19 C20 0.3(2) . . . . ?
C17 C18 C19 C20 176.59(14) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C19 C18 C23 C22 -0.6(2) . . . . ?
C17 C18 C23 C22 -176.86(14) . . . . ?
C21 C22 C23 C18 0.4(2) . . . . ?

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.050



_exptl_crystal_recrystallization_method Sublimation
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d1656
_database_code_depnum_ccdc_archive 'CCDC 1817436'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Bis(1-napthoate) silicon phthalocyanine'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H30 N8 O4 Si'
_chemical_formula_sum            'C54 H30 N8 O4 Si'
_chemical_formula_weight         882.95

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6931(2)
_cell_length_b                   10.8895(3)
_cell_length_c                   11.6021(3)
_cell_angle_alpha                104.5910(10)
_cell_angle_beta                 109.7420(10)
_cell_angle_gamma                92.1480(10)
_cell_volume                     991.30(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      66.46

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.054
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35793
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.219
_diffrn_reflns_theta_max         67.252
_diffrn_reflns_theta_full        67.252
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3512
_reflns_number_gt                3065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+0.5035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3512
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.5000 0.5000 0.5000 0.01661(15) Uani 1 2 d S . P . .
O1 O 0.57007(13) 0.35286(10) 0.51068(10) 0.0196(2) Uani 1 1 d . . . . .
O2 O 0.65428(16) 0.35511(11) 0.71600(11) 0.0307(3) Uani 1 1 d . . . . .
N1 N 0.30629(16) 0.40347(12) 0.36563(12) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.39478(16) 0.36646(12) 0.18401(12) 0.0205(3) Uani 1 1 d . . . . .
N3 N 0.60523(15) 0.49607(12) 0.37997(12) 0.0182(3) Uani 1 1 d . . . . .
N4 N 0.86934(16) 0.62251(12) 0.51607(12) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.28754(19) 0.35257(14) 0.23888(14) 0.0194(3) Uani 1 1 d . . . . .
C2 C 0.54003(19) 0.43624(14) 0.25050(15) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.65577(19) 0.45993(15) 0.19142(15) 0.0208(3) Uani 1 1 d . . . . .
C4 C 0.6464(2) 0.42364(16) 0.06489(15) 0.0242(4) Uani 1 1 d . . . . .
H4A H 0.5530 0.3705 -0.0011 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7793(2) 0.46839(17) 0.03967(16) 0.0299(4) Uani 1 1 d . . . . .
H5A H 0.7767 0.4464 -0.0456 0.036 Uiso 1 1 calc R U . . .
C6 C 0.9172(2) 0.54530(18) 0.13732(17) 0.0315(4) Uani 1 1 d . . . . .
H6A H 1.0061 0.5745 0.1166 0.038 Uiso 1 1 calc R U . . .
C7 C 0.9281(2) 0.58016(17) 0.26334(17) 0.0266(4) Uani 1 1 d . . . . .
H7A H 1.0227 0.6316 0.3296 0.032 Uiso 1 1 calc R U . . .
C8 C 0.79322(19) 0.53592(15) 0.28809(15) 0.0206(3) Uani 1 1 d . . . . .
C9 C 0.76110(19) 0.55578(14) 0.40522(15) 0.0188(3) Uani 1 1 d . . . . .
C10 C 0.83615(19) 0.64137(14) 0.62147(15) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.94845(19) 0.72084(14) 0.74247(15) 0.0206(3) Uani 1 1 d . . . . .
C12 C 1.1047(2) 0.78803(15) 0.77752(16) 0.0241(4) Uani 1 1 d . . . . .
H12A H 1.1578 0.7849 0.7176 0.029 Uiso 1 1 calc R U . . .
C13 C 1.1783(2) 0.85929(16) 0.90336(16) 0.0273(4) Uani 1 1 d . . . . .
H13A H 1.2846 0.9064 0.9306 0.033 Uiso 1 1 calc R U . . .
C14 C 1.1005(2) 0.86410(16) 0.99216(16) 0.0278(4) Uani 1 1 d . . . . .
H14A H 1.1552 0.9144 1.0779 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9459(2) 0.79719(15) 0.95744(15) 0.0248(4) Uani 1 1 d . . . . .
H15A H 0.8930 0.8001 1.0174 0.030 Uiso 1 1 calc R U . . .
C16 C 0.87124(19) 0.72544(15) 0.83044(15) 0.0211(3) Uani 1 1 d . . . . .
C17 C 0.63228(19) 0.30132(15) 0.60550(15) 0.0204(3) Uani 1 1 d . . . . .
C18 C 0.6840(2) 0.17114(15) 0.56723(16) 0.0233(4) Uani 1 1 d . . . . .
C19 C 0.7859(2) 0.13328(17) 0.66838(18) 0.0327(4) Uani 1 1 d . . . . .
H19A H 0.8086 0.1859 0.7527 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8572(3) 0.01980(18) 0.6511(2) 0.0404(5) Uani 1 1 d . . . . .
H20A H 0.9271 -0.0040 0.7226 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8250(3) -0.05531(18) 0.5311(2) 0.0397(5) Uani 1 1 d . . . . .
H21A H 0.8760 -0.1308 0.5195 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7188(2) -0.02551(16) 0.42291(18) 0.0302(4) Uani 1 1 d . . . . .
C23 C 0.6842(3) -0.10560(18) 0.2988(2) 0.0402(5) Uani 1 1 d . . . . .
H23A H 0.7339 -0.1818 0.2876 0.048 Uiso 1 1 calc R U . . .
C24 C 0.5806(3) -0.07640(18) 0.19404(19) 0.0397(5) Uani 1 1 d . . . . .
H24A H 0.5596 -0.1312 0.1109 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5060(2) 0.03461(17) 0.21028(18) 0.0354(4) Uani 1 1 d . . . . .
H25A H 0.4333 0.0547 0.1375 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5357(2) 0.11539(16) 0.32950(17) 0.0298(4) Uani 1 1 d . . . . .
H26A H 0.4818 0.1897 0.3375 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6440(2) 0.09100(15) 0.44030(17) 0.0256(4) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Si1 O1 1.7538(10) 2_666 ?
Si1 O1 1.7538(10) . ?
Si1 N3 1.9004(12) 2_666 ?
Si1 N3 1.9004(12) . ?
Si1 N1 1.9076(13) 2_666 ?
Si1 N1 1.9077(13) . ?
O1 C17 1.3227(18) . ?
O2 C17 1.2128(19) . ?
N1 C10 1.382(2) 2_666 ?
N1 C1 1.3845(19) . ?
N2 C1 1.318(2) . ?
N2 C2 1.320(2) . ?
N3 C2 1.381(2) . ?
N3 C9 1.384(2) . ?
N4 C9 1.314(2) . ?
N4 C10 1.318(2) . ?
C1 C16 1.446(2) 2_666 ?
C2 C3 1.444(2) . ?
C3 C8 1.387(2) . ?
C3 C4 1.394(2) . ?
C4 C5 1.384(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.384(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.444(2) . ?
C10 N1 1.382(2) 2_666 ?
C10 C11 1.439(2) . ?
C11 C16 1.391(2) . ?
C11 C12 1.396(2) . ?
C12 C13 1.380(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.403(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.392(2) . ?
C15 H15A 0.9500 . ?
C16 C1 1.446(2) 2_666 ?
C17 C18 1.508(2) . ?
C18 C19 1.379(2) . ?
C18 C27 1.427(2) . ?
C19 C20 1.403(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.354(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.406(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.407(3) . ?
C22 C27 1.447(2) . ?
C23 C24 1.366(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.394(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.372(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.408(2) . ?
C26 H26A 0.9500 . ?

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
O1 Si1 O1 180.00(7) 2_666 . ?
O1 Si1 N3 86.62(5) 2_666 2_666 ?
O1 Si1 N3 93.38(5) . 2_666 ?
O1 Si1 N3 93.38(5) 2_666 . ?
O1 Si1 N3 86.62(5) . . ?
N3 Si1 N3 180.00(8) 2_666 . ?
O1 Si1 N1 86.86(5) 2_666 2_666 ?
O1 Si1 N1 93.14(5) . 2_666 ?
N3 Si1 N1 89.80(5) 2_666 2_666 ?
N3 Si1 N1 90.20(5) . 2_666 ?
O1 Si1 N1 93.14(5) 2_666 . ?
O1 Si1 N1 86.86(5) . . ?
N3 Si1 N1 90.20(5) 2_666 . ?
N3 Si1 N1 89.80(5) . . ?
N1 Si1 N1 180.0 2_666 . ?
C17 O1 Si1 134.39(10) . . ?
C10 N1 C1 106.49(13) 2_666 . ?
C10 N1 Si1 126.44(10) 2_666 . ?
C1 N1 Si1 126.71(10) . . ?
C1 N2 C2 120.72(14) . . ?
C2 N3 C9 106.64(12) . . ?
C2 N3 Si1 126.90(10) . . ?
C9 N3 Si1 126.44(10) . . ?
C9 N4 C10 121.20(14) . . ?
N2 C1 N1 127.71(14) . . ?
N2 C1 C16 122.18(14) . 2_666 ?
N1 C1 C16 110.09(13) . 2_666 ?
N2 C2 N3 127.93(14) . . ?
N2 C2 C3 121.95(14) . . ?
N3 C2 C3 110.12(13) . . ?
C8 C3 C4 121.48(15) . . ?
C8 C3 C2 106.53(13) . . ?
C4 C3 C2 131.97(15) . . ?
C5 C4 C3 117.07(16) . . ?
C5 C4 H4A 121.5 . . ?
C3 C4 H4A 121.5 . . ?
C4 C5 C6 121.22(15) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C7 C6 C5 121.96(16) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C6 C7 C8 116.61(16) . . ?
C6 C7 H7A 121.7 . . ?
C8 C7 H7A 121.7 . . ?
C3 C8 C7 121.66(15) . . ?
C3 C8 C9 106.88(13) . . ?
C7 C8 C9 131.45(15) . . ?
N4 C9 N3 127.95(14) . . ?
N4 C9 C8 122.25(14) . . ?
N3 C9 C8 109.80(13) . . ?
N4 C10 N1 127.65(14) . 2_666 ?
N4 C10 C11 122.14(14) . . ?
N1 C10 C11 110.15(13) 2_666 . ?
C16 C11 C12 121.47(15) . . ?
C16 C11 C10 106.92(14) . . ?
C12 C11 C10 131.60(15) . . ?
C13 C12 C11 116.78(15) . . ?
C13 C12 H12A 121.6 . . ?
C11 C12 H12A 121.6 . . ?
C12 C13 C14 121.82(16) . . ?
C12 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C15 C14 C13 121.38(16) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C14 C15 C16 116.87(15) . . ?
C14 C15 H15A 121.6 . . ?
C16 C15 H15A 121.6 . . ?
C11 C16 C15 121.68(15) . . ?
C11 C16 C1 106.35(14) . 2_666 ?
C15 C16 C1 131.96(15) . 2_666 ?
O2 C17 O1 123.73(14) . . ?
O2 C17 C18 121.51(14) . . ?
O1 C17 C18 114.67(13) . . ?
C19 C18 C27 119.52(15) . . ?
C19 C18 C17 113.92(15) . . ?
C27 C18 C17 126.49(15) . . ?
C18 C19 C20 122.27(18) . . ?
C18 C19 H19A 118.9 . . ?
C20 C19 H19A 118.9 . . ?
C21 C20 C19 118.98(18) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C20 C21 C22 122.34(18) . . ?
C20 C21 H21A 118.8 . . ?
C22 C21 H21A 118.8 . . ?
C21 C22 C23 121.75(17) . . ?
C21 C22 C27 118.86(17) . . ?
C23 C22 C27 119.39(17) . . ?
C24 C23 C22 121.54(17) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C25 119.36(18) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C26 C25 C24 121.17(18) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C25 C26 C27 121.67(16) . . ?
C25 C26 H26A 119.2 . . ?
C27 C26 H26A 119.2 . . ?
C26 C27 C18 125.18(15) . . ?
C26 C27 C22 116.85(16) . . ?
C18 C27 C22 117.97(15) . . ?

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
N3 Si1 O1 C17 -40.31(14) 2_666 . . . ?
N3 Si1 O1 C17 139.69(14) . . . . ?
N1 Si1 O1 C17 49.68(14) 2_666 . . . ?
N1 Si1 O1 C17 -130.33(14) . . . . ?
C2 N2 C1 N1 -0.5(2) . . . . ?
C2 N2 C1 C16 -178.61(14) . . . 2_666 ?
C10 N1 C1 N2 -177.80(15) 2_666 . . . ?
Si1 N1 C1 N2 -4.4(2) . . . . ?
C10 N1 C1 C16 0.54(16) 2_666 . . 2_666 ?
Si1 N1 C1 C16 173.98(10) . . . 2_666 ?
C1 N2 C2 N3 4.0(2) . . . . ?
C1 N2 C2 C3 -175.95(14) . . . . ?
C9 N3 C2 N2 179.15(15) . . . . ?
Si1 N3 C2 N2 -2.4(2) . . . . ?
C9 N3 C2 C3 -0.91(16) . . . . ?
Si1 N3 C2 C3 177.54(10) . . . . ?
N2 C2 C3 C8 179.85(14) . . . . ?
N3 C2 C3 C8 -0.09(17) . . . . ?
N2 C2 C3 C4 1.7(3) . . . . ?
N3 C2 C3 C4 -178.28(15) . . . . ?
C8 C3 C4 C5 -1.0(2) . . . . ?
C2 C3 C4 C5 177.00(16) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C4 C3 C8 C7 0.3(2) . . . . ?
C2 C3 C8 C7 -178.08(14) . . . . ?
C4 C3 C8 C9 179.44(14) . . . . ?
C2 C3 C8 C9 1.02(16) . . . . ?
C6 C7 C8 C3 0.5(2) . . . . ?
C6 C7 C8 C9 -178.31(16) . . . . ?
C10 N4 C9 N3 -0.8(2) . . . . ?
C10 N4 C9 C8 178.74(14) . . . . ?
C2 N3 C9 N4 -178.84(14) . . . . ?
Si1 N3 C9 N4 2.7(2) . . . . ?
C2 N3 C9 C8 1.56(16) . . . . ?
Si1 N3 C9 C8 -176.91(10) . . . . ?
C3 C8 C9 N4 178.74(14) . . . . ?
C7 C8 C9 N4 -2.3(3) . . . . ?
C3 C8 C9 N3 -1.64(17) . . . . ?
C7 C8 C9 N3 177.34(16) . . . . ?
C9 N4 C10 N1 1.0(2) . . . 2_666 ?
C9 N4 C10 C11 -175.94(14) . . . . ?
N4 C10 C11 C16 176.67(14) . . . . ?
N1 C10 C11 C16 -0.72(17) 2_666 . . . ?
N4 C10 C11 C12 -1.8(3) . . . . ?
N1 C10 C11 C12 -179.20(15) 2_666 . . . ?
C16 C11 C12 C13 -0.1(2) . . . . ?
C10 C11 C12 C13 178.15(16) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C12 C11 C16 C15 0.0(2) . . . . ?
C10 C11 C16 C15 -178.65(14) . . . . ?
C12 C11 C16 C1 179.03(14) . . . 2_666 ?
C10 C11 C16 C1 0.36(16) . . . 2_666 ?
C14 C15 C16 C11 0.2(2) . . . . ?
C14 C15 C16 C1 -178.57(16) . . . 2_666 ?
Si1 O1 C17 O2 -0.1(2) . . . . ?
Si1 O1 C17 C18 -176.83(10) . . . . ?
O2 C17 C18 C19 -12.7(2) . . . . ?
O1 C17 C18 C19 164.05(14) . . . . ?
O2 C17 C18 C27 170.39(16) . . . . ?
O1 C17 C18 C27 -12.8(2) . . . . ?
C27 C18 C19 C20 2.2(3) . . . . ?
C17 C18 C19 C20 -174.91(16) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 -1.8(3) . . . . ?
C20 C21 C22 C23 -178.86(19) . . . . ?
C20 C21 C22 C27 1.3(3) . . . . ?
C21 C22 C23 C24 179.83(19) . . . . ?
C27 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C25 C26 C27 C18 178.74(16) . . . . ?
C25 C26 C27 C22 -1.9(2) . . . . ?
C19 C18 C27 C26 176.83(16) . . . . ?
C17 C18 C27 C26 -6.4(3) . . . . ?
C19 C18 C27 C22 -2.6(2) . . . . ?
C17 C18 C27 C22 174.18(15) . . . . ?
C21 C22 C27 C26 -178.58(16) . . . . ?
C23 C22 C27 C26 1.6(2) . . . . ?
C21 C22 C27 C18 0.8(2) . . . . ?
C23 C22 C27 C18 -178.95(16) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.044



_exptl_crystal_recrystallization_method Sublimation
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d1657
_database_code_depnum_ccdc_archive 'CCDC 1817437'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Bis(9-anthronate) silicon phthalocyanine'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H34 N8 O4 Si'
_chemical_formula_sum            'C62 H34 N8 O4 Si'
_chemical_formula_weight         983.06

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9435(2)
_cell_length_b                   11.4401(2)
_cell_length_c                   18.8824(3)
_cell_angle_alpha                84.533(1)
_cell_angle_beta                 83.930(1)
_cell_angle_gamma                77.144(1)
_cell_volume                     2285.51(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9438
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      66.97

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.977
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88968
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         67.893
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8124
_reflns_number_gt                7187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.9659P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8124
_refine_ls_number_parameters     679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1A Si 0.0000 0.5000 1.0000 0.01450(11) Uani 1 2 d S . P . .
O1A O 0.01056(8) 0.35876(8) 0.96679(5) 0.0183(2) Uani 1 1 d . . . . .
O2A O -0.12409(10) 0.38115(9) 0.88214(6) 0.0291(2) Uani 1 1 d . . . . .
N1A N 0.16245(10) 0.50139(9) 0.95387(6) 0.0171(2) Uani 1 1 d . . . . .
N2A N 0.29607(10) 0.38178(10) 1.04101(6) 0.0194(2) Uani 1 1 d . . . . .
N3A N 0.07432(10) 0.40952(9) 1.08069(6) 0.0160(2) Uani 1 1 d . . . . .
N4A N -0.11045(10) 0.38794(10) 1.15916(6) 0.0201(2) Uani 1 1 d . . . . .
C1A C 0.27670(12) 0.44327(11) 0.97896(7) 0.0181(3) Uani 1 1 d . . . . .
C2A C 0.20123(12) 0.36914(11) 1.08803(7) 0.0173(3) Uani 1 1 d . . . . .
C3A C 0.22006(13) 0.30391(11) 1.15692(7) 0.0188(3) Uani 1 1 d . . . . .
C4A C 0.32875(13) 0.24452(13) 1.18837(7) 0.0238(3) Uani 1 1 d . . . . .
H4AA H 0.4101 0.2446 1.1651 0.029 Uiso 1 1 calc R U . . .
C5A C 0.31288(14) 0.18531(13) 1.25511(8) 0.0283(3) Uani 1 1 d . . . . .
H5AA H 0.3849 0.1434 1.2780 0.034 Uiso 1 1 calc R U . . .
C6A C 0.19290(15) 0.18589(13) 1.28960(8) 0.0286(3) Uani 1 1 d . . . . .
H6AA H 0.1854 0.1442 1.3353 0.034 Uiso 1 1 calc R U . . .
C7A C 0.08522(14) 0.24587(13) 1.25855(7) 0.0248(3) Uani 1 1 d . . . . .
H7AA H 0.0039 0.2468 1.2820 0.030 Uiso 1 1 calc R U . . .
C8A C 0.10126(13) 0.30496(12) 1.19122(7) 0.0193(3) Uani 1 1 d . . . . .
C9A C 0.01193(12) 0.37134(11) 1.14296(7) 0.0178(3) Uani 1 1 d . . . . .
C10A C -0.19021(12) 0.44861(12) 1.11399(7) 0.0187(3) Uani 1 1 d . . . . .
C11A C -0.32406(13) 0.47446(12) 1.13237(7) 0.0208(3) Uani 1 1 d . . . . .
C12A C -0.39643(13) 0.44672(13) 1.19422(7) 0.0252(3) Uani 1 1 d . . . . .
H12A H -0.3592 0.4000 1.2338 0.030 Uiso 1 1 calc R U . . .
C13A C -0.52495(14) 0.49023(14) 1.19537(8) 0.0275(3) Uani 1 1 d . . . . .
H13A H -0.5772 0.4734 1.2368 0.033 Uiso 1 1 calc R U . . .
C14A C -0.57999(14) 0.55856(14) 1.13688(8) 0.0279(3) Uani 1 1 d . . . . .
H14A H -0.6687 0.5870 1.1395 0.034 Uiso 1 1 calc R U . . .
C15A C -0.50783(13) 0.58546(13) 1.07538(8) 0.0245(3) Uani 1 1 d . . . . .
H15A H -0.5452 0.6314 1.0356 0.029 Uiso 1 1 calc R U . . .
C16A C -0.37829(13) 0.54262(12) 1.07414(7) 0.0199(3) Uani 1 1 d . . . . .
C17A C -0.04425(12) 0.31916(12) 0.91760(7) 0.0177(3) Uani 1 1 d . . . . .
C18A C -0.00149(12) 0.18685(12) 0.91038(7) 0.0182(3) Uani 1 1 d . . . . .
C19A C 0.12600(13) 0.13526(12) 0.89308(7) 0.0208(3) Uani 1 1 d . . . . .
C20A C 0.22197(13) 0.20376(13) 0.88191(7) 0.0252(3) Uani 1 1 d . . . . .
H20B H 0.1994 0.2883 0.8852 0.030 Uiso 1 1 calc R U . . .
C21A C 0.34469(14) 0.15029(15) 0.86664(8) 0.0322(3) Uani 1 1 d . . . . .
H21B H 0.4067 0.1977 0.8604 0.039 Uiso 1 1 calc R U . . .
C22A C 0.38132(15) 0.02455(16) 0.85988(9) 0.0367(4) Uani 1 1 d . . . . .
H22B H 0.4674 -0.0117 0.8491 0.044 Uiso 1 1 calc R U . . .
C23A C 0.29344(15) -0.04387(15) 0.86888(8) 0.0338(4) Uani 1 1 d . . . . .
H23B H 0.3187 -0.1278 0.8636 0.041 Uiso 1 1 calc R U . . .
C24A C 0.16340(14) 0.00821(13) 0.88613(7) 0.0254(3) Uani 1 1 d . . . . .
C25A C 0.07253(15) -0.06130(13) 0.89744(8) 0.0276(3) Uani 1 1 d . . . . .
H25B H 0.0975 -0.1454 0.8927 0.033 Uiso 1 1 calc R U . . .
C26A C -0.05351(14) -0.01135(12) 0.91537(7) 0.0236(3) Uani 1 1 d . . . . .
C27A C -0.14557(15) -0.08328(13) 0.92971(8) 0.0294(3) Uani 1 1 d . . . . .
H27B H -0.1200 -0.1679 0.9273 0.035 Uiso 1 1 calc R U . . .
C28A C -0.26839(15) -0.03424(14) 0.94665(8) 0.0316(3) Uani 1 1 d . . . . .
H28B H -0.3281 -0.0840 0.9546 0.038 Uiso 1 1 calc R U . . .
C29A C -0.30789(15) 0.09155(14) 0.95249(8) 0.0290(3) Uani 1 1 d . . . . .
H29B H -0.3941 0.1257 0.9646 0.035 Uiso 1 1 calc R U . . .
C30A C -0.22293(13) 0.16380(13) 0.94091(7) 0.0240(3) Uani 1 1 d . . . . .
H30A H -0.2508 0.2476 0.9459 0.029 Uiso 1 1 calc R U . . .
C31A C -0.09295(13) 0.11598(12) 0.92146(7) 0.0201(3) Uani 1 1 d . . . . .
Si1B Si 0.5000 0.5000 0.5000 0.01536(11) Uani 1 2 d S . P . .
O1B O 0.51158(8) 0.63811(8) 0.52916(5) 0.01810(19) Uani 1 1 d . . . . .
O2B O 0.48613(10) 0.61682(8) 0.64880(5) 0.0279(2) Uani 1 1 d . . . . .
N1B N 0.65355(10) 0.50234(9) 0.44252(6) 0.0173(2) Uani 1 1 d . . . . .
N2B N 0.57682(10) 0.63268(10) 0.34043(6) 0.0192(2) Uani 1 1 d . . . . .
N3B N 0.40699(10) 0.59500(9) 0.42693(6) 0.0171(2) Uani 1 1 d . . . . .
N4B N 0.19280(11) 0.61702(11) 0.48095(6) 0.0228(3) Uani 1 1 d . . . . .
C1B C 0.66646(12) 0.56584(11) 0.37693(7) 0.0184(3) Uani 1 1 d . . . . .
C2B C 0.45744(12) 0.64559(11) 0.36435(7) 0.0180(3) Uani 1 1 d . . . . .
C3B C 0.35897(13) 0.72413(12) 0.32666(7) 0.0195(3) Uani 1 1 d . . . . .
C4B C 0.36326(14) 0.79880(13) 0.26413(7) 0.0250(3) Uani 1 1 d . . . . .
H4BA H 0.4405 0.8014 0.2365 0.030 Uiso 1 1 calc R U . . .
C5B C 0.25086(14) 0.86886(14) 0.24386(8) 0.0286(3) Uani 1 1 d . . . . .
H5BA H 0.2506 0.9212 0.2017 0.034 Uiso 1 1 calc R U . . .
C6B C 0.13709(14) 0.86402(14) 0.28449(8) 0.0312(3) Uani 1 1 d . . . . .
H6BA H 0.0611 0.9128 0.2689 0.037 Uiso 1 1 calc R U . . .
C7B C 0.13249(14) 0.79013(14) 0.34664(8) 0.0280(3) Uani 1 1 d . . . . .
H7BA H 0.0551 0.7871 0.3740 0.034 Uiso 1 1 calc R U . . .
C8B C 0.24636(13) 0.72027(12) 0.36738(7) 0.0208(3) Uani 1 1 d . . . . .
C9B C 0.27854(13) 0.63939(12) 0.42981(7) 0.0197(3) Uani 1 1 d . . . . .
C10B C 0.22615(12) 0.54887(12) 0.53924(7) 0.0198(3) Uani 1 1 d . . . . .
C11B C 0.13416(13) 0.51771(12) 0.59466(7) 0.0216(3) Uani 1 1 d . . . . .
C12B C 0.00343(14) 0.54380(14) 0.60041(8) 0.0282(3) Uani 1 1 d . . . . .
H12B H -0.0427 0.5919 0.5642 0.034 Uiso 1 1 calc R U . . .
C13B C -0.05677(14) 0.49675(14) 0.66106(8) 0.0302(3) Uani 1 1 d . . . . .
H13B H -0.1461 0.5132 0.6667 0.036 Uiso 1 1 calc R U . . .
C14B C 0.01111(14) 0.42548(13) 0.71432(8) 0.0280(3) Uani 1 1 d . . . . .
H14B H -0.0331 0.3945 0.7553 0.034 Uiso 1 1 calc R U . . .
C15B C 0.14127(14) 0.39925(13) 0.70842(7) 0.0247(3) Uani 1 1 d . . . . .
H15B H 0.1875 0.3511 0.7446 0.030 Uiso 1 1 calc R U . . .
C16B C 0.20173(13) 0.44652(12) 0.64722(7) 0.0201(3) Uani 1 1 d . . . . .
C17B C 0.50260(12) 0.67738(12) 0.59366(7) 0.0189(3) Uani 1 1 d . . . . .
C18B C 0.51167(12) 0.80641(12) 0.59239(7) 0.0181(3) Uani 1 1 d . . . . .
C19B C 0.61842(13) 0.84456(12) 0.55824(7) 0.0195(3) Uani 1 1 d . . . . .
C20B C 0.72305(13) 0.76542(13) 0.52400(7) 0.0240(3) Uani 1 1 d . . . . .
H20A H 0.7214 0.6829 0.5231 0.029 Uiso 1 1 calc R U . . .
C21B C 0.82483(14) 0.80610(14) 0.49269(8) 0.0291(3) Uani 1 1 d . . . . .
H21A H 0.8929 0.7517 0.4701 0.035 Uiso 1 1 calc R U . . .
C22B C 0.83095(14) 0.92860(14) 0.49329(8) 0.0306(3) Uani 1 1 d . . . . .
H22A H 0.9027 0.9557 0.4711 0.037 Uiso 1 1 calc R U . . .
C23B C 0.73440(14) 1.00699(14) 0.52556(8) 0.0278(3) Uani 1 1 d . . . . .
H23A H 0.7393 1.0888 0.5257 0.033 Uiso 1 1 calc R U . . .
C24B C 0.62534(13) 0.96839(12) 0.55932(7) 0.0214(3) Uani 1 1 d . . . . .
C25B C 0.52647(14) 1.04737(12) 0.59355(7) 0.0230(3) Uani 1 1 d . . . . .
H25A H 0.5308 1.1294 0.5934 0.028 Uiso 1 1 calc R U . . .
C26B C 0.42128(13) 1.01007(12) 0.62808(7) 0.0212(3) Uani 1 1 d . . . . .
C27B C 0.32183(14) 1.09214(13) 0.66414(8) 0.0267(3) Uani 1 1 d . . . . .
H27A H 0.3275 1.1737 0.6646 0.032 Uiso 1 1 calc R U . . .
C28B C 0.21971(14) 1.05575(14) 0.69769(8) 0.0305(3) Uani 1 1 d . . . . .
H28A H 0.1549 1.1114 0.7219 0.037 Uiso 1 1 calc R U . . .
C29B C 0.20957(14) 0.93437(14) 0.69670(8) 0.0297(3) Uani 1 1 d . . . . .
H29A H 0.1371 0.9097 0.7198 0.036 Uiso 1 1 calc R U . . .
C30B C 0.30194(13) 0.85310(13) 0.66332(7) 0.0248(3) Uani 1 1 d . . . . .
H30B H 0.2929 0.7724 0.6634 0.030 Uiso 1 1 calc R U . . .
C31B C 0.41272(13) 0.88669(12) 0.62794(7) 0.0194(3) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 1.7641(9) 2_567 ?
Si1A O1A 1.7641(9) . ?
Si1A N1A 1.8979(11) 2_567 ?
Si1A N1A 1.8979(11) . ?
Si1A N3A 1.9082(10) 2_567 ?
Si1A N3A 1.9082(10) . ?
O1A C17A 1.3215(15) . ?
O2A C17A 1.2134(16) . ?
N1A C10A 1.3843(17) 2_567 ?
N1A C1A 1.3874(17) . ?
N2A C2A 1.3169(17) . ?
N2A C1A 1.3197(17) . ?
N3A C9A 1.3799(17) . ?
N3A C2A 1.3800(17) . ?
N4A C9A 1.3171(17) . ?
N4A C10A 1.3214(17) . ?
C1A C16A 1.4424(19) 2_567 ?
C2A C3A 1.4473(18) . ?
C3A C8A 1.3879(19) . ?
C3A C4A 1.3934(19) . ?
C4A C5A 1.386(2) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.402(2) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.383(2) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.3950(19) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.4453(18) . ?
C10A N1A 1.3843(17) 2_567 ?
C10A C11A 1.4398(19) . ?
C11A C12A 1.3920(19) . ?
C11A C16A 1.3920(19) . ?
C12A C13A 1.382(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.400(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.383(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3915(19) . ?
C15A H15A 0.9500 . ?
C16A C1A 1.4425(19) 2_567 ?
C17A C18A 1.4964(18) . ?
C18A C19A 1.4056(19) . ?
C18A C31A 1.4097(19) . ?
C19A C20A 1.432(2) . ?
C19A C24A 1.4343(19) . ?
C20A C21A 1.359(2) . ?
C20A H20B 0.9500 . ?
C21A C22A 1.419(2) . ?
C21A H21B 0.9500 . ?
C22A C23A 1.357(2) . ?
C22A H22B 0.9500 . ?
C23A C24A 1.431(2) . ?
C23A H23B 0.9500 . ?
C24A C25A 1.393(2) . ?
C25A C26A 1.390(2) . ?
C25A H25B 0.9500 . ?
C26A C27A 1.426(2) . ?
C26A C31A 1.4364(19) . ?
C27A C28A 1.353(2) . ?
C27A H27B 0.9500 . ?
C28A C29A 1.419(2) . ?
C28A H28B 0.9500 . ?
C29A C30A 1.364(2) . ?
C29A H29B 0.9500 . ?
C30A C31A 1.428(2) . ?
C30A H30A 0.9500 . ?
Si1B O1B 1.7565(8) . ?
Si1B O1B 1.7565(8) 2_666 ?
Si1B N1B 1.9056(11) . ?
Si1B N1B 1.9056(11) 2_666 ?
Si1B N3B 1.9078(11) . ?
Si1B N3B 1.9078(11) 2_666 ?
O1B C17B 1.3244(15) . ?
O2B C17B 1.2145(16) . ?
N1B C10B 1.3818(17) 2_666 ?
N1B C1B 1.3851(17) . ?
N2B C1B 1.3157(18) . ?
N2B C2B 1.3171(17) . ?
N3B C9B 1.3814(17) . ?
N3B C2B 1.3822(16) . ?
N4B C9B 1.3216(18) . ?
N4B C10B 1.3219(18) . ?
C1B C16B 1.4460(18) 2_666 ?
C2B C3B 1.4437(19) . ?
C3B C8B 1.3890(19) . ?
C3B C4B 1.3928(19) . ?
C4B C5B 1.380(2) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.401(2) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.383(2) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.395(2) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.4507(18) . ?
C10B N1B 1.3818(17) 2_666 ?
C10B C11B 1.4497(18) . ?
C11B C16B 1.3886(19) . ?
C11B C12B 1.390(2) . ?
C12B C13B 1.384(2) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.400(2) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.383(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3944(19) . ?
C15B H15B 0.9500 . ?
C16B C1B 1.4460(18) 2_666 ?
C17B C18B 1.4990(18) . ?
C18B C19B 1.4089(19) . ?
C18B C31B 1.4100(19) . ?
C19B C20B 1.429(2) . ?
C19B C24B 1.4376(19) . ?
C20B C21B 1.358(2) . ?
C20B H20A 0.9500 . ?
C21B C22B 1.419(2) . ?
C21B H21A 0.9500 . ?
C22B C23B 1.356(2) . ?
C22B H22A 0.9500 . ?
C23B C24B 1.430(2) . ?
C23B H23A 0.9500 . ?
C24B C25B 1.390(2) . ?
C25B C26B 1.393(2) . ?
C25B H25A 0.9500 . ?
C26B C27B 1.428(2) . ?
C26B C31B 1.4355(19) . ?
C27B C28B 1.353(2) . ?
C27B H27A 0.9500 . ?
C28B C29B 1.419(2) . ?
C28B H28A 0.9500 . ?
C29B C30B 1.357(2) . ?
C29B H29A 0.9500 . ?
C30B C31B 1.4320(19) . ?
C30B H30B 0.9500 . ?

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_567 . ?
O1A Si1A N1A 88.43(4) 2_567 2_567 ?
O1A Si1A N1A 91.57(4) . 2_567 ?
O1A Si1A N1A 91.57(4) 2_567 . ?
O1A Si1A N1A 88.43(4) . . ?
N1A Si1A N1A 180.0 2_567 . ?
O1A Si1A N3A 85.16(4) 2_567 2_567 ?
O1A Si1A N3A 94.84(4) . 2_567 ?
N1A Si1A N3A 90.08(4) 2_567 2_567 ?
N1A Si1A N3A 89.93(4) . 2_567 ?
O1A Si1A N3A 94.84(4) 2_567 . ?
O1A Si1A N3A 85.16(4) . . ?
N1A Si1A N3A 89.92(4) 2_567 . ?
N1A Si1A N3A 90.07(4) . . ?
N3A Si1A N3A 180.0 2_567 . ?
C17A O1A Si1A 134.96(8) . . ?
C10A N1A C1A 106.35(11) 2_567 . ?
C10A N1A Si1A 126.81(9) 2_567 . ?
C1A N1A Si1A 126.62(9) . . ?
C2A N2A C1A 120.93(11) . . ?
C9A N3A C2A 106.57(10) . . ?
C9A N3A Si1A 126.82(9) . . ?
C2A N3A Si1A 126.61(9) . . ?
C9A N4A C10A 120.89(11) . . ?
N2A C1A N1A 127.73(12) . . ?
N2A C1A C16A 122.34(12) . 2_567 ?
N1A C1A C16A 109.92(11) . 2_567 ?
N2A C2A N3A 127.87(12) . . ?
N2A C2A C3A 122.01(12) . . ?
N3A C2A C3A 110.10(11) . . ?
C8A C3A C4A 121.54(12) . . ?
C8A C3A C2A 106.56(11) . . ?
C4A C3A C2A 131.87(13) . . ?
C5A C4A C3A 117.00(13) . . ?
C5A C4A H4AA 121.5 . . ?
C3A C4A H4AA 121.5 . . ?
C4A C5A C6A 121.46(13) . . ?
C4A C5A H5AA 119.3 . . ?
C6A C5A H5AA 119.3 . . ?
C7A C6A C5A 121.41(13) . . ?
C7A C6A H6AA 119.3 . . ?
C5A C6A H6AA 119.3 . . ?
C6A C7A C8A 117.09(14) . . ?
C6A C7A H7AA 121.5 . . ?
C8A C7A H7AA 121.5 . . ?
C3A C8A C7A 121.50(13) . . ?
C3A C8A C9A 106.56(11) . . ?
C7A C8A C9A 131.91(13) . . ?
N4A C9A N3A 127.73(12) . . ?
N4A C9A C8A 122.05(12) . . ?
N3A C9A C8A 110.21(11) . . ?
N4A C10A N1A 127.76(12) . 2_567 ?
N4A C10A C11A 121.82(12) . . ?
N1A C10A C11A 110.39(11) 2_567 . ?
C12A C11A C16A 121.71(13) . . ?
C12A C11A C10A 131.78(13) . . ?
C16A C11A C10A 106.48(12) . . ?
C13A C12A C11A 116.95(13) . . ?
C13A C12A H12A 121.5 . . ?
C11A C12A H12A 121.5 . . ?
C12A C13A C14A 121.57(13) . . ?
C12A C13A H13A 119.2 . . ?
C14A C13A H13A 119.2 . . ?
C15A C14A C13A 121.31(13) . . ?
C15A C14A H14A 119.3 . . ?
C13A C14A H14A 119.3 . . ?
C14A C15A C16A 117.35(13) . . ?
C14A C15A H15A 121.3 . . ?
C16A C15A H15A 121.3 . . ?
C15A C16A C11A 121.11(13) . . ?
C15A C16A C1A 132.01(13) . 2_567 ?
C11A C16A C1A 106.86(12) . 2_567 ?
O2A C17A O1A 124.69(12) . . ?
O2A C17A C18A 121.77(12) . . ?
O1A C17A C18A 113.52(11) . . ?
C19A C18A C31A 121.24(12) . . ?
C19A C18A C17A 120.83(12) . . ?
C31A C18A C17A 117.93(12) . . ?
C18A C19A C20A 123.04(12) . . ?
C18A C19A C24A 119.27(12) . . ?
C20A C19A C24A 117.69(13) . . ?
C21A C20A C19A 121.34(14) . . ?
C21A C20A H20B 119.3 . . ?
C19A C20A H20B 119.3 . . ?
C20A C21A C22A 120.79(15) . . ?
C20A C21A H21B 119.6 . . ?
C22A C21A H21B 119.6 . . ?
C23A C22A C21A 120.01(15) . . ?
C23A C22A H22B 120.0 . . ?
C21A C22A H22B 120.0 . . ?
C22A C23A C24A 121.15(15) . . ?
C22A C23A H23B 119.4 . . ?
C24A C23A H23B 119.4 . . ?
C25A C24A C23A 121.84(14) . . ?
C25A C24A C19A 119.15(13) . . ?
C23A C24A C19A 119.01(14) . . ?
C26A C25A C24A 122.01(13) . . ?
C26A C25A H25B 119.0 . . ?
C24A C25A H25B 119.0 . . ?
C25A C26A C27A 121.93(13) . . ?
C25A C26A C31A 119.60(13) . . ?
C27A C26A C31A 118.46(13) . . ?
C28A C27A C26A 121.78(14) . . ?
C28A C27A H27B 119.1 . . ?
C26A C27A H27B 119.1 . . ?
C27A C28A C29A 119.95(14) . . ?
C27A C28A H28B 120.0 . . ?
C29A C28A H28B 120.0 . . ?
C30A C29A C28A 120.47(15) . . ?
C30A C29A H29B 119.8 . . ?
C28A C29A H29B 119.8 . . ?
C29A C30A C31A 121.33(13) . . ?
C29A C30A H30A 119.3 . . ?
C31A C30A H30A 119.3 . . ?
C18A C31A C30A 123.26(12) . . ?
C18A C31A C26A 118.72(13) . . ?
C30A C31A C26A 117.98(12) . . ?
O1B Si1B O1B 180.0 . 2_666 ?
O1B Si1B N1B 87.08(4) . . ?
O1B Si1B N1B 92.92(4) 2_666 . ?
O1B Si1B N1B 92.92(4) . 2_666 ?
O1B Si1B N1B 87.08(4) 2_666 2_666 ?
N1B Si1B N1B 180.0 . 2_666 ?
O1B Si1B N3B 85.33(4) . . ?
O1B Si1B N3B 94.67(4) 2_666 . ?
N1B Si1B N3B 90.44(5) . . ?
N1B Si1B N3B 89.56(5) 2_666 . ?
O1B Si1B N3B 94.67(4) . 2_666 ?
O1B Si1B N3B 85.33(4) 2_666 2_666 ?
N1B Si1B N3B 89.56(5) . 2_666 ?
N1B Si1B N3B 90.43(5) 2_666 2_666 ?
N3B Si1B N3B 180.0 . 2_666 ?
C17B O1B Si1B 132.23(8) . . ?
C10B N1B C1B 106.58(11) 2_666 . ?
C10B N1B Si1B 126.95(9) 2_666 . ?
C1B N1B Si1B 126.21(9) . . ?
C1B N2B C2B 121.30(11) . . ?
C9B N3B C2B 106.43(11) . . ?
C9B N3B Si1B 127.14(9) . . ?
C2B N3B Si1B 125.96(9) . . ?
C9B N4B C10B 120.68(12) . . ?
N2B C1B N1B 127.77(12) . . ?
N2B C1B C16B 122.22(12) . 2_666 ?
N1B C1B C16B 109.97(11) . 2_666 ?
N2B C2B N3B 128.04(12) . . ?
N2B C2B C3B 121.66(12) . . ?
N3B C2B C3B 110.24(11) . . ?
C8B C3B C4B 121.57(13) . . ?
C8B C3B C2B 106.79(11) . . ?
C4B C3B C2B 131.55(13) . . ?
C5B C4B C3B 117.38(13) . . ?
C5B C4B H4BA 121.3 . . ?
C3B C4B H4BA 121.3 . . ?
C4B C5B C6B 121.07(13) . . ?
C4B C5B H5BA 119.5 . . ?
C6B C5B H5BA 119.5 . . ?
C7B C6B C5B 121.71(14) . . ?
C7B C6B H6BA 119.1 . . ?
C5B C6B H6BA 119.1 . . ?
C6B C7B C8B 117.10(13) . . ?
C6B C7B H7BA 121.4 . . ?
C8B C7B H7BA 121.4 . . ?
C3B C8B C7B 121.16(13) . . ?
C3B C8B C9B 106.30(12) . . ?
C7B C8B C9B 132.48(13) . . ?
N4B C9B N3B 127.52(12) . . ?
N4B C9B C8B 122.24(12) . . ?
N3B C9B C8B 110.23(11) . . ?
N4B C10B N1B 127.82(12) . 2_666 ?
N4B C10B C11B 122.02(12) . . ?
N1B C10B C11B 110.16(11) 2_666 . ?
C16B C11B C12B 121.45(13) . . ?
C16B C11B C10B 106.43(12) . . ?
C12B C11B C10B 132.09(13) . . ?
C13B C12B C11B 117.23(14) . . ?
C13B C12B H12B 121.4 . . ?
C11B C12B H12B 121.4 . . ?
C12B C13B C14B 121.44(14) . . ?
C12B C13B H13B 119.3 . . ?
C14B C13B H13B 119.3 . . ?
C15B C14B C13B 121.27(13) . . ?
C15B C14B H14B 119.4 . . ?
C13B C14B H14B 119.4 . . ?
C14B C15B C16B 117.19(13) . . ?
C14B C15B H15B 121.4 . . ?
C16B C15B H15B 121.4 . . ?
C11B C16B C15B 121.41(13) . . ?
C11B C16B C1B 106.86(11) . 2_666 ?
C15B C16B C1B 131.72(13) . 2_666 ?
O2B C17B O1B 124.10(12) . . ?
O2B C17B C18B 122.59(12) . . ?
O1B C17B C18B 113.30(11) . . ?
C19B C18B C31B 121.41(12) . . ?
C19B C18B C17B 120.36(12) . . ?
C31B C18B C17B 118.20(11) . . ?
C18B C19B C20B 123.32(12) . . ?
C18B C19B C24B 118.95(12) . . ?
C20B C19B C24B 117.71(12) . . ?
C21B C20B C19B 121.17(13) . . ?
C21B C20B H20A 119.4 . . ?
C19B C20B H20A 119.4 . . ?
C20B C21B C22B 121.01(14) . . ?
C20B C21B H21A 119.5 . . ?
C22B C21B H21A 119.5 . . ?
C23B C22B C21B 120.01(14) . . ?
C23B C22B H22A 120.0 . . ?
C21B C22B H22A 120.0 . . ?
C22B C23B C24B 121.03(14) . . ?
C22B C23B H23A 119.5 . . ?
C24B C23B H23A 119.5 . . ?
C25B C24B C23B 121.66(13) . . ?
C25B C24B C19B 119.27(12) . . ?
C23B C24B C19B 119.06(13) . . ?
C24B C25B C26B 122.11(12) . . ?
C24B C25B H25A 118.9 . . ?
C26B C25B H25A 118.9 . . ?
C25B C26B C27B 121.25(13) . . ?
C25B C26B C31B 119.53(13) . . ?
C27B C26B C31B 119.22(13) . . ?
C28B C27B C26B 121.17(13) . . ?
C28B C27B H27A 119.4 . . ?
C26B C27B H27A 119.4 . . ?
C27B C28B C29B 119.91(14) . . ?
C27B C28B H28A 120.0 . . ?
C29B C28B H28A 120.0 . . ?
C30B C29B C28B 120.98(14) . . ?
C30B C29B H29A 119.5 . . ?
C28B C29B H29A 119.5 . . ?
C29B C30B C31B 121.27(13) . . ?
C29B C30B H30B 119.4 . . ?
C31B C30B H30B 119.4 . . ?
C18B C31B C30B 123.84(12) . . ?
C18B C31B C26B 118.72(12) . . ?
C30B C31B C26B 117.43(12) . . ?

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
N1A Si1A O1A C17A 71.00(12) 2_567 . . . ?
N1A Si1A O1A C17A -109.00(12) . . . . ?
N3A Si1A O1A C17A -19.21(12) 2_567 . . . ?
N3A Si1A O1A C17A 160.79(12) . . . . ?
O1A Si1A N1A C10A -87.27(11) 2_567 . . 2_567 ?
O1A Si1A N1A C10A 92.73(11) . . . 2_567 ?
N3A Si1A N1A C10A -2.12(11) 2_567 . . 2_567 ?
N3A Si1A N1A C10A 177.88(11) . . . 2_567 ?
O1A Si1A N1A C1A 98.93(10) 2_567 . . . ?
O1A Si1A N1A C1A -81.07(10) . . . . ?
N3A Si1A N1A C1A -175.92(11) 2_567 . . . ?
N3A Si1A N1A C1A 4.08(11) . . . . ?
C2A N2A C1A N1A 0.1(2) . . . . ?
C2A N2A C1A C16A -179.07(12) . . . 2_567 ?
C10A N1A C1A N2A -179.12(13) 2_567 . . . ?
Si1A N1A C1A N2A -4.29(19) . . . . ?
C10A N1A C1A C16A 0.17(14) 2_567 . . 2_567 ?
Si1A N1A C1A C16A 175.00(8) . . . 2_567 ?
C1A N2A C2A N3A 3.0(2) . . . . ?
C1A N2A C2A C3A -178.92(12) . . . . ?
C9A N3A C2A N2A 178.02(12) . . . . ?
Si1A N3A C2A N2A -1.80(19) . . . . ?
C9A N3A C2A C3A -0.22(14) . . . . ?
Si1A N3A C2A C3A 179.96(8) . . . . ?
N2A C2A C3A C8A -178.01(12) . . . . ?
N3A C2A C3A C8A 0.35(14) . . . . ?
N2A C2A C3A C4A 0.0(2) . . . . ?
N3A C2A C3A C4A 178.37(13) . . . . ?
C8A C3A C4A C5A 0.7(2) . . . . ?
C2A C3A C4A C5A -177.02(14) . . . . ?
C3A C4A C5A C6A -0.4(2) . . . . ?
C4A C5A C6A C7A -0.2(2) . . . . ?
C5A C6A C7A C8A 0.5(2) . . . . ?
C4A C3A C8A C7A -0.5(2) . . . . ?
C2A C3A C8A C7A 177.80(12) . . . . ?
C4A C3A C8A C9A -178.60(12) . . . . ?
C2A C3A C8A C9A -0.33(14) . . . . ?
C6A C7A C8A C3A -0.1(2) . . . . ?
C6A C7A C8A C9A 177.44(14) . . . . ?
C10A N4A C9A N3A -0.9(2) . . . . ?
C10A N4A C9A C8A -179.75(12) . . . . ?
C2A N3A C9A N4A -178.94(12) . . . . ?
Si1A N3A C9A N4A 0.88(19) . . . . ?
C2A N3A C9A C8A 0.00(14) . . . . ?
Si1A N3A C9A C8A 179.83(8) . . . . ?
C3A C8A C9A N4A 179.23(12) . . . . ?
C7A C8A C9A N4A 1.4(2) . . . . ?
C3A C8A C9A N3A 0.21(14) . . . . ?
C7A C8A C9A N3A -177.64(14) . . . . ?
C9A N4A C10A N1A 2.0(2) . . . 2_567 ?
C9A N4A C10A C11A -175.94(12) . . . . ?
N4A C10A C11A C12A 0.1(2) . . . . ?
N1A C10A C11A C12A -178.17(14) 2_567 . . . ?
N4A C10A C11A C16A 177.85(12) . . . . ?
N1A C10A C11A C16A -0.42(15) 2_567 . . . ?
C16A C11A C12A C13A -0.2(2) . . . . ?
C10A C11A C12A C13A 177.32(14) . . . . ?
C11A C12A C13A C14A 0.3(2) . . . . ?
C12A C13A C14A C15A 0.0(2) . . . . ?
C13A C14A C15A C16A -0.4(2) . . . . ?
C14A C15A C16A C11A 0.6(2) . . . . ?
C14A C15A C16A C1A -177.65(14) . . . 2_567 ?
C12A C11A C16A C15A -0.3(2) . . . . ?
C10A C11A C16A C15A -178.35(12) . . . . ?
C12A C11A C16A C1A 178.32(12) . . . 2_567 ?
C10A C11A C16A C1A 0.29(14) . . . 2_567 ?
Si1A O1A C17A O2A -1.2(2) . . . . ?
Si1A O1A C17A C18A -179.44(9) . . . . ?
O2A C17A C18A C19A 122.93(14) . . . . ?
O1A C17A C18A C19A -58.79(16) . . . . ?
O2A C17A C18A C31A -57.09(18) . . . . ?
O1A C17A C18A C31A 121.19(12) . . . . ?
C31A C18A C19A C20A -179.52(12) . . . . ?
C17A C18A C19A C20A 0.46(19) . . . . ?
C31A C18A C19A C24A 0.42(19) . . . . ?
C17A C18A C19A C24A -179.59(12) . . . . ?
C18A C19A C20A C21A 178.67(13) . . . . ?
C24A C19A C20A C21A -1.3(2) . . . . ?
C19A C20A C21A C22A 1.3(2) . . . . ?
C20A C21A C22A C23A -0.2(2) . . . . ?
C21A C22A C23A C24A -0.8(2) . . . . ?
C22A C23A C24A C25A -178.23(15) . . . . ?
C22A C23A C24A C19A 0.8(2) . . . . ?
C18A C19A C24A C25A -0.66(19) . . . . ?
C20A C19A C24A C25A 179.29(13) . . . . ?
C18A C19A C24A C23A -179.68(13) . . . . ?
C20A C19A C24A C23A 0.27(19) . . . . ?
C23A C24A C25A C26A 178.90(14) . . . . ?
C19A C24A C25A C26A -0.1(2) . . . . ?
C24A C25A C26A C27A -177.45(13) . . . . ?
C24A C25A C26A C31A 1.1(2) . . . . ?
C25A C26A C27A C28A -179.51(14) . . . . ?
C31A C26A C27A C28A 2.0(2) . . . . ?
C26A C27A C28A C29A -1.8(2) . . . . ?
C27A C28A C29A C30A 0.2(2) . . . . ?
C28A C29A C30A C31A 1.1(2) . . . . ?
C19A C18A C31A C30A 178.34(12) . . . . ?
C17A C18A C31A C30A -1.65(19) . . . . ?
C19A C18A C31A C26A 0.52(19) . . . . ?
C17A C18A C31A C26A -179.46(11) . . . . ?
C29A C30A C31A C18A -178.69(13) . . . . ?
C29A C30A C31A C26A -0.9(2) . . . . ?
C25A C26A C31A C18A -1.26(19) . . . . ?
C27A C26A C31A C18A 177.30(12) . . . . ?
C25A C26A C31A C30A -179.18(12) . . . . ?
C27A C26A C31A C30A -0.63(19) . . . . ?
N1B Si1B O1B C17B -130.40(12) . . . . ?
N1B Si1B O1B C17B 49.60(12) 2_666 . . . ?
N3B Si1B O1B C17B 138.92(12) . . . . ?
N3B Si1B O1B C17B -41.08(12) 2_666 . . . ?
C2B N2B C1B N1B -0.6(2) . . . . ?
C2B N2B C1B C16B -178.00(12) . . . 2_666 ?
C10B N1B C1B N2B -177.05(12) 2_666 . . . ?
Si1B N1B C1B N2B -2.65(19) . . . . ?
C10B N1B C1B C16B 0.57(14) 2_666 . . 2_666 ?
Si1B N1B C1B C16B 174.98(8) . . . 2_666 ?
C1B N2B C2B N3B -0.5(2) . . . . ?
C1B N2B C2B C3B 176.42(12) . . . . ?
C9B N3B C2B N2B 177.37(12) . . . . ?
Si1B N3B C2B N2B 4.82(19) . . . . ?
C9B N3B C2B C3B 0.15(14) . . . . ?
Si1B N3B C2B C3B -172.40(8) . . . . ?
N2B C2B C3B C8B -177.73(12) . . . . ?
N3B C2B C3B C8B -0.30(14) . . . . ?
N2B C2B C3B C4B -1.2(2) . . . . ?
N3B C2B C3B C4B 176.25(14) . . . . ?
C8B C3B C4B C5B -0.2(2) . . . . ?
C2B C3B C4B C5B -176.37(14) . . . . ?
C3B C4B C5B C6B -0.5(2) . . . . ?
C4B C5B C6B C7B 0.6(2) . . . . ?
C5B C6B C7B C8B 0.0(2) . . . . ?
C4B C3B C8B C7B 0.9(2) . . . . ?
C2B C3B C8B C7B 177.85(13) . . . . ?
C4B C3B C8B C9B -176.65(12) . . . . ?
C2B C3B C8B C9B 0.32(14) . . . . ?
C6B C7B C8B C3B -0.7(2) . . . . ?
C6B C7B C8B C9B 176.03(15) . . . . ?
C10B N4B C9B N3B 2.9(2) . . . . ?
C10B N4B C9B C8B -175.69(12) . . . . ?
C2B N3B C9B N4B -178.67(13) . . . . ?
Si1B N3B C9B N4B -6.2(2) . . . . ?
C2B N3B C9B C8B 0.06(14) . . . . ?
Si1B N3B C9B C8B 172.49(8) . . . . ?
C3B C8B C9B N4B 178.56(12) . . . . ?
C7B C8B C9B N4B 1.4(2) . . . . ?
C3B C8B C9B N3B -0.24(15) . . . . ?
C7B C8B C9B N3B -177.38(14) . . . . ?
C9B N4B C10B N1B 3.1(2) . . . 2_666 ?
C9B N4B C10B C11B -176.86(12) . . . . ?
N4B C10B C11B C16B -179.81(12) . . . . ?
N1B C10B C11B C16B 0.20(15) 2_666 . . . ?
N4B C10B C11B C12B 2.0(2) . . . . ?
N1B C10B C11B C12B -177.95(14) 2_666 . . . ?
C16B C11B C12B C13B 0.6(2) . . . . ?
C10B C11B C12B C13B 178.48(14) . . . . ?
C11B C12B C13B C14B -0.2(2) . . . . ?
C12B C13B C14B C15B 0.0(2) . . . . ?
C13B C14B C15B C16B -0.1(2) . . . . ?
C12B C11B C16B C15B -0.7(2) . . . . ?
C10B C11B C16B C15B -179.12(12) . . . . ?
C12B C11B C16B C1B 177.86(13) . . . 2_666 ?
C10B C11B C16B C1B -0.53(14) . . . 2_666 ?
C14B C15B C16B C11B 0.5(2) . . . . ?
C14B C15B C16B C1B -177.69(14) . . . 2_666 ?
Si1B O1B C17B O2B 2.0(2) . . . . ?
Si1B O1B C17B C18B -176.58(8) . . . . ?
O2B C17B C18B C19B 123.66(15) . . . . ?
O1B C17B C18B C19B -57.73(16) . . . . ?
O2B C17B C18B C31B -54.49(18) . . . . ?
O1B C17B C18B C31B 124.13(13) . . . . ?
C31B C18B C19B C20B 177.49(12) . . . . ?
C17B C18B C19B C20B -0.60(19) . . . . ?
C31B C18B C19B C24B -0.60(18) . . . . ?
C17B C18B C19B C24B -178.69(11) . . . . ?
C18B C19B C20B C21B -178.97(13) . . . . ?
C24B C19B C20B C21B -0.9(2) . . . . ?
C19B C20B C21B C22B 0.3(2) . . . . ?
C20B C21B C22B C23B 0.1(2) . . . . ?
C21B C22B C23B C24B 0.0(2) . . . . ?
C22B C23B C24B C25B 179.01(14) . . . . ?
C22B C23B C24B C19B -0.5(2) . . . . ?
C18B C19B C24B C25B -0.40(18) . . . . ?
C20B C19B C24B C25B -178.59(12) . . . . ?
C18B C19B C24B C23B 179.13(12) . . . . ?
C20B C19B C24B C23B 0.94(18) . . . . ?
C23B C24B C25B C26B -178.39(13) . . . . ?
C19B C24B C25B C26B 1.1(2) . . . . ?
C24B C25B C26B C27B 178.75(13) . . . . ?
C24B C25B C26B C31B -0.8(2) . . . . ?
C25B C26B C27B C28B -179.98(14) . . . . ?
C31B C26B C27B C28B -0.4(2) . . . . ?
C26B C27B C28B C29B -0.7(2) . . . . ?
C27B C28B C29B C30B 0.9(2) . . . . ?
C28B C29B C30B C31B 0.0(2) . . . . ?
C19B C18B C31B C30B 179.79(12) . . . . ?
C17B C18B C31B C30B -2.09(19) . . . . ?
C19B C18B C31B C26B 0.89(19) . . . . ?
C17B C18B C31B C26B 179.02(11) . . . . ?
C29B C30B C31B C18B -179.98(13) . . . . ?
C29B C30B C31B C26B -1.1(2) . . . . ?
C25B C26B C31B C18B -0.18(19) . . . . ?
C27B C26B C31B C18B -179.77(12) . . . . ?
C25B C26B C31B C30B -179.15(12) . . . . ?
C27B C26B C31B C30B 1.26(19) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.041



_exptl_crystal_recrystallization_method Sublimation
