# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_20170913hj_si_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1582036'
_audit_update_record             
;
2017-10-25 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 N2 O2 Si'
_chemical_formula_weight         602.78

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'

_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                   9.8552(5)
_cell_length_b                   13.7602(7)
_cell_length_c                   14.3746(9)
_cell_angle_alpha                108.204(2)
_cell_angle_beta                 104.384(2)
_cell_angle_gamma                104.602(2)
_cell_volume                     1674.62(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3850
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.107
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12386
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_full        25.006
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5880
_reflns_number_gt                4167
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0576P)²+0.4928P] 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         5880
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
C1 C 1.2465(3) 1.0518(2) 0.9752(2) 0.0516(8) Uani 1 1 d . . . . .
H1A H 1.242797 1.052393 0.906579 0.077 Uiso 1 1 calc R U . . .
H1B H 1.350520 1.087418 1.024254 0.077 Uiso 1 1 calc R U . . .
H1C H 1.185090 1.091497 1.001637 0.077 Uiso 1 1 calc R U . . .
C2 C 1.0481(3) 0.8777(2) 0.89334(19) 0.0363(6) Uani 1 1 d . . . . .
C3 C 0.9595(3) 0.9114(2) 0.8292(2) 0.0358(6) Uani 1 1 d . . . . .
H3 H 0.995168 0.983894 0.832982 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8180(3) 0.83894(19) 0.7591(2) 0.0341(6) Uani 1 1 d . . . . .
H4 H 0.758160 0.862756 0.714699 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7617(3) 0.73307(19) 0.75203(18) 0.0308(6) Uani 1 1 d . . . . .
C6 C 0.8539(3) 0.6998(2) 0.8154(2) 0.0378(6) Uani 1 1 d . . . . .
H6 H 0.819480 0.626671 0.810398 0.045 Uiso 1 1 calc R U . . .
C7 C 0.9945(3) 0.7708(2) 0.8854(2) 0.0419(7) Uani 1 1 d . . . . .
H7 H 1.055322 0.746468 0.928605 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6066(3) 0.65311(19) 0.67809(19) 0.0333(6) Uani 1 1 d . . . . .
H8A H 0.614868 0.582103 0.641274 0.040 Uiso 1 1 calc R U . . .
H8B H 0.543502 0.640897 0.720256 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4383(3) 0.74803(17) 0.62544(18) 0.0267(5) Uani 1 1 d . . . . .
C10 C 0.4557(3) 0.79818(19) 0.73173(19) 0.0320(6) Uani 1 1 d . . . . .
H10 H 0.528766 0.791299 0.783996 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3677(3) 0.8571(2) 0.7607(2) 0.0387(7) Uani 1 1 d . . . . .
H11 H 0.380154 0.889026 0.832591 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2625(3) 0.8705(2) 0.6876(2) 0.0393(7) Uani 1 1 d . . . . .
H12 H 0.202543 0.911233 0.708263 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2458(3) 0.8233(2) 0.5833(2) 0.0356(6) Uani 1 1 d . . . . .
H13 H 0.174182 0.833126 0.532523 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3314(3) 0.76115(18) 0.54991(19) 0.0277(6) Uani 1 1 d . . . . .
C15 C 0.4671(3) 0.66107(17) 0.41340(18) 0.0260(5) Uani 1 1 d . . . . .
C16 C 0.5095(3) 0.63782(19) 0.32507(19) 0.0313(6) Uani 1 1 d . . . . .
H16 H 0.448538 0.639266 0.263256 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6369(3) 0.6129(2) 0.3247(2) 0.0368(6) Uani 1 1 d . . . . .
H17 H 0.662196 0.596126 0.263418 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7266(3) 0.6128(2) 0.4155(2) 0.0380(7) Uani 1 1 d . . . . .
H18 H 0.814139 0.595429 0.416266 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6912(3) 0.6375(2) 0.5050(2) 0.0341(6) Uani 1 1 d . . . . .
H19 H 0.755185 0.638101 0.566845 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5605(3) 0.66186(18) 0.50536(19) 0.0279(6) Uani 1 1 d . . . . .
C21 C 0.2721(3) 0.77893(18) 0.33279(19) 0.0281(6) Uani 1 1 d . . . . .
C22 C 0.3805(3) 0.88324(19) 0.3683(2) 0.0379(6) Uani 1 1 d . . . . .
H22 H 0.462758 0.908689 0.431734 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3728(3) 0.9509(2) 0.3147(2) 0.0424(7) Uani 1 1 d . . . . .
H23 H 0.448630 1.021005 0.340188 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2513(3) 0.9132(2) 0.2230(2) 0.0375(6) Uani 1 1 d . . . . .
H24 H 0.243681 0.958278 0.185003 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1413(3) 0.81163(19) 0.1858(2) 0.0306(6) Uani 1 1 d . . . . .
H25 H 0.057805 0.788765 0.123646 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1503(3) 0.74095(18) 0.23801(18) 0.0263(5) Uani 1 1 d . . . . .
C27 C 0.0099(3) 0.56511(17) 0.24583(18) 0.0254(5) Uani 1 1 d . . . . .
C28 C -0.1279(3) 0.47740(18) 0.20121(19) 0.0293(6) Uani 1 1 d . . . . .
H28 H -0.199851 0.467939 0.138133 0.035 Uiso 1 1 calc R U . . .
C29 C -0.1606(3) 0.40475(19) 0.2473(2) 0.0326(6) Uani 1 1 d . . . . .
H29 H -0.253692 0.344991 0.214519 0.039 Uiso 1 1 calc R U . . .
C30 C -0.0600(3) 0.4174(2) 0.3406(2) 0.0344(6) Uani 1 1 d . . . . .
H30 H -0.082989 0.367369 0.372322 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0742(3) 0.50458(19) 0.3862(2) 0.0313(6) Uani 1 1 d . . . . .
H31 H 0.142578 0.514664 0.451011 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1144(3) 0.57927(18) 0.34101(18) 0.0255(5) Uani 1 1 d . . . . .
C33 C -0.0577(3) 0.5959(2) 0.08392(18) 0.0314(6) Uani 1 1 d . . . . .
H33A H -0.089639 0.515052 0.052190 0.038 Uiso 1 1 calc R U . . .
H33B H 0.002553 0.624977 0.046280 0.038 Uiso 1 1 calc R U . . .
C34 C -0.1971(3) 0.62625(19) 0.06559(18) 0.0288(6) Uani 1 1 d . . . . .
C35 C -0.3028(3) 0.5807(2) -0.0349(2) 0.0380(6) Uani 1 1 d . . . . .
H35 H -0.291824 0.526307 -0.089433 0.046 Uiso 1 1 calc R U . . .
C36 C -0.4240(3) 0.6137(2) -0.0564(2) 0.0426(7) Uani 1 1 d . . . . .
H36 H -0.494259 0.583610 -0.125913 0.051 Uiso 1 1 calc R U . . .
C37 C -0.4432(3) 0.6906(2) 0.0230(2) 0.0370(6) Uani 1 1 d . . . . .
C38 C -0.3427(3) 0.7333(2) 0.1239(2) 0.0359(6) Uani 1 1 d . . . . .
H38 H -0.356986 0.784475 0.179155 0.043 Uiso 1 1 calc R U . . .
C39 C -0.2195(3) 0.7006(2) 0.14421(19) 0.0326(6) Uani 1 1 d . . . . .
H39 H -0.149612 0.730350 0.213806 0.039 Uiso 1 1 calc R U . . .
C40 C -0.5929(3) 0.7951(3) 0.0723(3) 0.0616(9) Uani 1 1 d . . . . .
H40A H -0.617140 0.760852 0.119313 0.092 Uiso 1 1 calc R U . . .
H40B H -0.677686 0.813503 0.040450 0.092 Uiso 1 1 calc R U . . .
H40C H -0.503777 0.862099 0.112176 0.092 Uiso 1 1 calc R U . . .
N1 N 0.5293(2) 0.68672(15) 0.59927(15) 0.0278(5) Uani 1 1 d . . . . .
N2 N 0.0393(2) 0.63530(15) 0.19351(15) 0.0266(5) Uani 1 1 d . . . . .
O1 O 1.1900(2) 0.94182(16) 0.96501(15) 0.0485(5) Uani 1 1 d . . . . .
O2 O -0.5637(2) 0.72086(18) -0.00808(16) 0.0559(6) Uani 1 1 d . . . . .
Si1 Si 0.29569(7) 0.69422(5) 0.40843(5) 0.02576(18) 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
C1 O1 1.421(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.375(3) . ?
C2 C3 1.377(3) . ?
C2 C7 1.389(4) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 C8 1.514(3) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N1 1.468(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.404(3) . ?
C9 C10 1.411(3) . ?
C9 N1 1.417(3) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(3) . ?
C13 H13 0.9500 . ?
C14 Si1 1.849(2) . ?
C15 C16 1.402(3) . ?
C15 C20 1.406(3) . ?
C15 Si1 1.848(2) . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(3) . ?
C19 H19 0.9500 . ?
C20 N1 1.416(3) . ?
C21 C22 1.400(3) . ?
C21 C26 1.413(3) . ?
C21 Si1 1.843(2) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(3) . ?
C25 H25 0.9500 . ?
C26 N2 1.410(3) . ?
C27 C28 1.403(3) . ?
C27 C32 1.415(3) . ?
C27 N2 1.415(3) . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(3) . ?
C31 H31 0.9500 . ?
C32 Si1 1.841(2) . ?
C33 N2 1.465(3) . ?
C33 C34 1.519(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.374(3) . ?
C34 C35 1.387(3) . ?
C35 C36 1.380(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 O2 1.373(3) . ?
C37 C38 1.375(3) . ?
C38 C39 1.394(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O2 1.427(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.8(3) . . ?
O1 C2 C7 116.0(2) . . ?
C3 C2 C7 119.1(2) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 C8 123.0(2) . . ?
C6 C5 C8 119.4(2) . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
N1 C8 C5 115.59(19) . . ?
N1 C8 H8A 108.4 . . ?
C5 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
C5 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C14 C9 C10 118.5(2) . . ?
C14 C9 N1 122.7(2) . . ?
C10 C9 N1 118.8(2) . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 118.6(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 122.1(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C9 C14 C13 118.7(2) . . ?
C9 C14 Si1 121.57(17) . . ?
C13 C14 Si1 119.68(18) . . ?
C16 C15 C20 118.3(2) . . ?
C16 C15 Si1 120.03(18) . . ?
C20 C15 Si1 121.64(18) . . ?
C17 C16 C15 122.4(2) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.2(2) . . ?
C15 C20 N1 122.6(2) . . ?
C19 C20 N1 118.2(2) . . ?
C22 C21 C26 118.5(2) . . ?
C22 C21 Si1 119.23(18) . . ?
C26 C21 Si1 122.24(17) . . ?
C23 C22 C21 122.8(2) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C24 C23 C22 117.9(2) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 N2 119.1(2) . . ?
C25 C26 C21 118.2(2) . . ?
N2 C26 C21 122.7(2) . . ?
C28 C27 C32 118.6(2) . . ?
C28 C27 N2 118.7(2) . . ?
C32 C27 N2 122.7(2) . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 118.2(2) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C30 C31 C32 122.9(2) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C27 118.0(2) . . ?
C31 C32 Si1 119.82(18) . . ?
C27 C32 Si1 122.12(17) . . ?
N2 C33 C34 116.0(2) . . ?
N2 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
N2 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C39 C34 C35 118.6(2) . . ?
C39 C34 C33 122.4(2) . . ?
C35 C34 C33 118.9(2) . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
O2 C37 C38 124.8(2) . . ?
O2 C37 C36 115.1(2) . . ?
C38 C37 C36 120.0(2) . . ?
C37 C38 C39 119.2(2) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C34 C39 C38 121.4(2) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 N1 C9 124.91(19) . . ?
C20 N1 C8 116.92(19) . . ?
C9 N1 C8 118.00(19) . . ?
C26 N2 C27 126.03(19) . . ?
C26 N2 C33 116.98(19) . . ?
C27 N2 C33 116.96(19) . . ?
C2 O1 C1 117.0(2) . . ?
C37 O2 C40 116.9(2) . . ?
C32 Si1 C21 101.30(11) . . ?
C32 Si1 C15 117.32(10) . . ?
C21 Si1 C15 111.46(11) . . ?
C32 Si1 C14 111.19(11) . . ?
C21 Si1 C14 115.82(10) . . ?
C15 Si1 C14 100.49(11) . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.047




####################################################################### 
# 
# 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_20170913HJ_SiO2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1582037'
_audit_update_record             
;
2017-10-25 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H30 N2 O4 Si'
_chemical_formula_weight         630.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8378(5)
_cell_length_b                   18.1918(8)
_cell_length_c                   32.1777(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.237(2)
_cell_angle_gamma                90
_cell_volume                     6261.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8535
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.122
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52121
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14367
_reflns_number_gt                8638
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0493P)²+11.4834P] 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         14367
_refine_ls_number_parameters     866
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.1897
_refine_ls_wR_factor_gt          0.1594
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.063
_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
C1 C 0.2553(5) 1.2890(2) 0.58321(15) 0.0574(13) Uani 1 1 d . . . . .
H1A H 0.210343 1.331438 0.592050 0.086 Uiso 1 1 calc R U . . .
H1B H 0.340298 1.287859 0.599168 0.086 Uiso 1 1 calc R U . . .
H1C H 0.259280 1.292833 0.553072 0.086 Uiso 1 1 calc R U . . .
C2 C 0.2419(4) 1.1582(2) 0.58038(12) 0.0371(10) Uani 1 1 d . . . . .
C3 C 0.3478(4) 1.1506(2) 0.56246(12) 0.0383(10) Uani 1 1 d . . . . .
H3A H 0.394017 1.192820 0.556840 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3877(3) 1.0803(2) 0.55245(11) 0.0319(9) Uani 1 1 d . . . . .
H4A H 0.458970 1.074996 0.538930 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3230(3) 1.0187(2) 0.56234(11) 0.0276(8) Uani 1 1 d . . . . .
C6 C 0.2156(4) 1.0281(2) 0.58070(11) 0.0319(9) Uani 1 1 d . . . . .
H6A H 0.170317 0.986201 0.587471 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1747(4) 1.0970(2) 0.58903(12) 0.0377(10) Uani 1 1 d . . . . .
H7A H 0.100251 1.102741 0.600764 0.045 Uiso 1 1 calc R U . . .
C8 C -0.1866(5) 1.2056(3) 0.71023(16) 0.0634(14) Uani 1 1 d . . . . .
H8A H -0.168661 1.258440 0.710818 0.095 Uiso 1 1 calc R U . . .
H8B H -0.265304 1.196203 0.691338 0.095 Uiso 1 1 calc R U . . .
H8C H -0.193736 1.188795 0.738680 0.095 Uiso 1 1 calc R U . . .
C9 C -0.0964(4) 1.0924(2) 0.69254(11) 0.0358(9) Uani 1 1 d . . . . .
C10 C -0.1914(4) 1.0507(2) 0.70490(12) 0.0380(10) Uani 1 1 d . . . . .
H10A H -0.258150 1.073609 0.715810 0.046 Uiso 1 1 calc R U . . .
C11 C -0.1868(3) 0.9752(2) 0.70104(11) 0.0332(9) Uani 1 1 d . . . . .
H11A H -0.250017 0.946276 0.710411 0.040 Uiso 1 1 calc R U . . .
C12 C -0.0927(3) 0.9400(2) 0.68386(11) 0.0288(8) Uani 1 1 d . . . . .
C13 C -0.0004(3) 0.9830(2) 0.67076(11) 0.0322(9) Uani 1 1 d . . . . .
H13A H 0.063601 0.960404 0.658210 0.039 Uiso 1 1 calc R U . . .
C14 C -0.0007(4) 1.0584(2) 0.67581(12) 0.0365(9) Uani 1 1 d . . . . .
H14A H 0.064858 1.087133 0.667812 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3598(3) 0.9450(2) 0.54826(11) 0.0291(8) Uani 1 1 d . . . . .
C16 C 0.3545(3) 0.81199(19) 0.55928(10) 0.0247(8) Uani 1 1 d . . . . .
C17 C 0.4383(3) 0.7896(2) 0.53351(11) 0.0317(9) Uani 1 1 d . . . . .
H17A H 0.500639 0.822392 0.526920 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4301(4) 0.7184(2) 0.51740(12) 0.0349(9) Uani 1 1 d . . . . .
H18A H 0.487561 0.702641 0.499844 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3396(4) 0.6706(2) 0.52659(11) 0.0339(9) Uani 1 1 d . . . . .
H19A H 0.332993 0.622600 0.514783 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2591(4) 0.6930(2) 0.55302(11) 0.0308(9) Uani 1 1 d . . . . .
H20A H 0.198421 0.659331 0.559849 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2634(3) 0.76367(19) 0.57017(11) 0.0260(8) Uani 1 1 d . . . . .
C22 C 0.3633(3) 0.89696(18) 0.62009(10) 0.0231(7) Uani 1 1 d . . . . .
C23 C 0.4542(3) 0.9430(2) 0.64185(11) 0.0287(8) Uani 1 1 d . . . . .
H23A H 0.514059 0.965790 0.627489 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4572(4) 0.9553(2) 0.68450(11) 0.0319(9) Uani 1 1 d . . . . .
H24A H 0.517679 0.987749 0.699254 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3721(3) 0.9205(2) 0.70558(11) 0.0306(9) Uani 1 1 d . . . . .
H25A H 0.373962 0.929110 0.734794 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2841(3) 0.87303(19) 0.68415(11) 0.0269(8) Uani 1 1 d . . . . .
H26A H 0.227399 0.848394 0.699030 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2776(3) 0.86080(18) 0.64086(10) 0.0226(7) Uani 1 1 d . . . . .
C28 C 0.1031(3) 0.72560(19) 0.64148(11) 0.0253(8) Uani 1 1 d . . . . .
C29 C 0.1519(3) 0.65500(19) 0.64825(11) 0.0280(8) Uani 1 1 d . . . . .
H29A H 0.219913 0.640478 0.634803 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1037(3) 0.6055(2) 0.67412(12) 0.0323(9) Uani 1 1 d . . . . .
H30A H 0.138923 0.557828 0.678738 0.039 Uiso 1 1 calc R U . . .
C31 C 0.0045(3) 0.6262(2) 0.69295(11) 0.0314(9) Uani 1 1 d . . . . .
H31A H -0.028753 0.592474 0.710791 0.038 Uiso 1 1 calc R U . . .
C32 C -0.0484(3) 0.6954(2) 0.68650(11) 0.0268(8) Uani 1 1 d . . . . .
H32A H -0.117707 0.708858 0.699574 0.032 Uiso 1 1 calc R U . . .
C33 C 0.0010(3) 0.74485(19) 0.66070(10) 0.0240(8) Uani 1 1 d . . . . .
C34 C -0.0746(3) 0.84718(19) 0.61145(10) 0.0240(8) Uani 1 1 d . . . . .
C35 C -0.1923(3) 0.87589(19) 0.59606(11) 0.0274(8) Uani 1 1 d . . . . .
H35A H -0.256261 0.875490 0.613077 0.033 Uiso 1 1 calc R U . . .
C36 C -0.2153(4) 0.9049(2) 0.55589(11) 0.0328(9) Uani 1 1 d . . . . .
H36A H -0.294926 0.925444 0.545534 0.039 Uiso 1 1 calc R U . . .
C37 C -0.1236(4) 0.9044(2) 0.53070(12) 0.0352(10) Uani 1 1 d . . . . .
H37A H -0.139347 0.925507 0.503350 0.042 Uiso 1 1 calc R U . . .
C38 C -0.0084(3) 0.87296(19) 0.54549(11) 0.0294(8) Uani 1 1 d . . . . .
H38A H 0.053214 0.870890 0.527578 0.035 Uiso 1 1 calc R U . . .
C39 C 0.0191(3) 0.84420(18) 0.58626(10) 0.0230(7) Uani 1 1 d . . . . .
C40 C -0.0822(3) 0.8583(2) 0.68736(11) 0.0292(8) Uani 1 1 d . . . . .
C41 C 0.7370(4) 0.0776(2) 0.58783(14) 0.0467(11) Uani 1 1 d . . . . .
H41A H 0.691159 0.035205 0.596291 0.070 Uiso 1 1 calc R U . . .
H41B H 0.735914 0.076277 0.557323 0.070 Uiso 1 1 calc R U . . .
H41C H 0.823710 0.075943 0.602339 0.070 Uiso 1 1 calc R U . . .
C42 C 0.7312(4) 0.2087(2) 0.58926(12) 0.0341(9) Uani 1 1 d . . . . .
C43 C 0.8408(4) 0.2156(2) 0.57315(13) 0.0390(10) Uani 1 1 d . . . . .
H43A H 0.886464 0.173292 0.567374 0.047 Uiso 1 1 calc R U . . .
C44 C 0.8837(4) 0.2859(2) 0.56541(12) 0.0359(9) Uani 1 1 d . . . . .
H44A H 0.958033 0.290922 0.553537 0.043 Uiso 1 1 calc R U . . .
C45 C 0.8207(3) 0.3484(2) 0.57460(11) 0.0281(8) Uani 1 1 d . . . . .
C46 C 0.7099(3) 0.3399(2) 0.59065(11) 0.0301(8) Uani 1 1 d . . . . .
H46A H 0.664581 0.382050 0.596933 0.036 Uiso 1 1 calc R U . . .
C47 C 0.8647(4) 0.4214(2) 0.56192(12) 0.0316(9) Uani 1 1 d . . . . .
C48 C 0.8445(3) 0.55510(19) 0.57119(10) 0.0246(8) Uani 1 1 d . . . . .
C49 C 0.9294(3) 0.5798(2) 0.54643(11) 0.0282(8) Uani 1 1 d . . . . .
H49A H 0.995358 0.548701 0.540899 0.034 Uiso 1 1 calc R U . . .
C50 C 0.9173(3) 0.6503(2) 0.52977(11) 0.0315(9) Uani 1 1 d . . . . .
H50A H 0.975183 0.667219 0.512649 0.038 Uiso 1 1 calc R U . . .
C51 C 0.8225(3) 0.6961(2) 0.53772(11) 0.0316(9) Uani 1 1 d . . . . .
H51A H 0.814316 0.744068 0.525911 0.038 Uiso 1 1 calc R U . . .
C52 C 0.7394(3) 0.6716(2) 0.56302(11) 0.0272(8) Uani 1 1 d . . . . .
H52A H 0.674828 0.703552 0.568711 0.033 Uiso 1 1 calc R U . . .
C53 C 0.7476(3) 0.60093(19) 0.58054(10) 0.0232(8) Uani 1 1 d . . . . .
C54 C 0.6655(4) 0.2710(2) 0.59748(11) 0.0324(9) Uani 1 1 d . . . . .
H54A H 0.588813 0.265965 0.607956 0.039 Uiso 1 1 calc R U . . .
C55 C 0.9411(3) 0.42573(19) 0.65547(11) 0.0277(8) Uani 1 1 d . . . . .
H55A H 1.003130 0.403036 0.642023 0.033 Uiso 1 1 calc R U . . .
C56 C 0.9405(3) 0.4144(2) 0.69782(12) 0.0337(9) Uani 1 1 d . . . . .
H56A H 1.000754 0.382695 0.713265 0.040 Uiso 1 1 calc R U . . .
C57 C 0.8528(3) 0.4490(2) 0.71804(11) 0.0305(9) Uani 1 1 d . . . . .
H57A H 0.852895 0.441302 0.747247 0.037 Uiso 1 1 calc R U . . .
C58 C 0.7650(3) 0.4949(2) 0.69527(10) 0.0261(8) Uani 1 1 d . . . . .
H58A H 0.706063 0.519411 0.709261 0.031 Uiso 1 1 calc R U . . .
C59 C 0.7613(3) 0.50588(18) 0.65204(10) 0.0216(7) Uani 1 1 d . . . . .
C60 C 0.8506(3) 0.47055(18) 0.63245(10) 0.0231(7) Uani 1 1 d . . . . .
C61 C 0.5866(3) 0.63972(19) 0.65025(11) 0.0256(8) Uani 1 1 d . . . . .
C62 C 0.6360(4) 0.7107(2) 0.65717(11) 0.0325(9) Uani 1 1 d . . . . .
H62A H 0.702580 0.725476 0.643131 0.039 Uiso 1 1 calc R U . . .
C63 C 0.5909(4) 0.7593(2) 0.68361(12) 0.0388(10) Uani 1 1 d . . . . .
H63A H 0.626402 0.806987 0.688155 0.047 Uiso 1 1 calc R U . . .
C64 C 0.4933(4) 0.7379(2) 0.70348(12) 0.0384(10) Uani 1 1 d . . . . .
H64A H 0.462672 0.771204 0.722181 0.046 Uiso 1 1 calc R U . . .
C65 C 0.4387(3) 0.6694(2) 0.69697(11) 0.0312(9) Uani 1 1 d . . . . .
H65A H 0.370093 0.656142 0.710457 0.037 Uiso 1 1 calc R U . . .
C66 C 0.4858(3) 0.6201(2) 0.67026(10) 0.0269(8) Uani 1 1 d . . . . .
C67 C 0.4048(3) 0.5054(2) 0.69619(11) 0.0296(9) Uani 1 1 d . . . . .
C68 C 0.4079(3) 0.51910(19) 0.62017(10) 0.0229(7) Uani 1 1 d . . . . .
C69 C 0.2886(3) 0.49406(19) 0.60404(11) 0.0261(8) Uani 1 1 d . . . . .
H69A H 0.224293 0.495606 0.620907 0.031 Uiso 1 1 calc R U . . .
C70 C 0.2636(3) 0.46685(19) 0.56336(11) 0.0270(8) Uani 1 1 d . . . . .
H70A H 0.181698 0.450817 0.552041 0.032 Uiso 1 1 calc R U . . .
C71 C 0.3582(3) 0.46307(19) 0.53924(11) 0.0286(8) Uani 1 1 d . . . . .
H71A H 0.342403 0.442081 0.511869 0.034 Uiso 1 1 calc R U . . .
C72 C 0.4756(3) 0.48992(19) 0.55507(10) 0.0243(8) Uani 1 1 d . . . . .
H72A H 0.539490 0.488156 0.538022 0.029 Uiso 1 1 calc R U . . .
C73 C 0.5027(3) 0.51963(18) 0.59560(10) 0.0224(7) Uani 1 1 d . . . . .
C74 C 0.3886(3) 0.4246(2) 0.69042(10) 0.0280(8) Uani 1 1 d . . . . .
C75 C 0.4798(4) 0.3801(2) 0.67815(11) 0.0368(10) Uani 1 1 d . . . . .
H75A H 0.548658 0.401928 0.667901 0.044 Uiso 1 1 calc R U . . .
C76 C 0.4723(4) 0.3054(3) 0.68052(12) 0.0460(12) Uani 1 1 d . . . . .
H76A H 0.537457 0.275726 0.673019 0.055 Uiso 1 1 calc R U . . .
C77 C 0.3708(5) 0.2728(3) 0.69374(13) 0.0526(13) Uani 1 1 d . . . . .
C78 C 0.2778(5) 0.3156(3) 0.70571(14) 0.0490(11) Uani 1 1 d . . . . .
H78A H 0.207037 0.293330 0.714520 0.059 Uiso 1 1 calc R U . . .
C79 C 0.2884(4) 0.3911(2) 0.70478(12) 0.0382(10) Uani 1 1 d . . . . .
H79A H 0.226029 0.420690 0.714139 0.046 Uiso 1 1 calc R U . . .
C80 C 0.4157(14) 0.1434(7) 0.6866(4) 0.068(5) Uani 0.382(11) 1 d . . P A 1
H80A H 0.382755 0.093244 0.686752 0.101 Uiso 0.382(11) 1 calc R U P A 1
H80B H 0.440981 0.153571 0.659313 0.101 Uiso 0.382(11) 1 calc R U P A 1
H80C H 0.488184 0.148397 0.708968 0.101 Uiso 0.382(11) 1 calc R U P A 1
C80' C 0.2890(9) 0.1613(5) 0.7100(4) 0.071(3) Uani 0.618(11) 1 d . . P A 2
H80D H 0.306473 0.108388 0.710716 0.106 Uiso 0.618(11) 1 calc R U P A 2
H80E H 0.281388 0.178258 0.738405 0.106 Uiso 0.618(11) 1 calc R U P A 2
H80F H 0.210667 0.170837 0.690956 0.106 Uiso 0.618(11) 1 calc R U P A 2
N1 N -0.0512(3) 0.81822(16) 0.65390(8) 0.0244(6) Uani 1 1 d . . . . .
N2 N 0.3585(3) 0.88625(16) 0.57546(8) 0.0248(6) Uani 1 1 d . . . . .
N3 N 0.4327(3) 0.54716(16) 0.66277(9) 0.0256(7) Uani 1 1 d . . . . .
N4 N 0.8525(3) 0.48103(15) 0.58814(8) 0.0235(6) Uani 1 1 d . . . . .
O1 O 0.1921(3) 1.22389(16) 0.59087(10) 0.0553(9) Uani 1 1 d . . . . .
O2 O 0.3839(3) 0.93738(15) 0.51271(9) 0.0458(8) Uani 1 1 d . . . . .
O3 O -0.0882(3) 1.16711(16) 0.69555(9) 0.0533(8) Uani 1 1 d . . . . .
O4 O -0.0944(3) 0.82939(16) 0.72065(8) 0.0459(8) Uani 1 1 d . . . . .
O5 O 0.9033(3) 0.42911(15) 0.52860(9) 0.0469(8) Uani 1 1 d . . . . .
O6 O 0.6795(3) 0.14360(15) 0.59876(10) 0.0471(8) Uani 1 1 d . . . . .
O7 O 0.3996(3) 0.53262(16) 0.73069(8) 0.0425(7) Uani 1 1 d . . . . .
O8 O 0.3219(11) 0.1940(7) 0.6937(4) 0.055(4) Uani 0.382(11) 1 d . U P A 1
O8' O 0.3889(7) 0.1997(3) 0.69544(18) 0.053(2) Uani 0.618(11) 1 d . . P A 2
Si1 Si 0.16632(9) 0.79658(5) 0.60895(3) 0.0221(2) Uani 1 1 d . . . . .
Si2 Si 0.64974(9) 0.56757(5) 0.61859(3) 0.0218(2) 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
C1 O1 1.409(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.375(5) . ?
C2 C3 1.372(6) . ?
C2 C7 1.383(6) . ?
C3 C4 1.404(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(5) . ?
C5 C15 1.489(5) . ?
C6 C7 1.370(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 O3 1.419(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O3 1.365(5) . ?
C9 C10 1.387(6) . ?
C9 C14 1.388(6) . ?
C10 C11 1.381(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.388(5) . ?
C12 C40 1.494(5) . ?
C13 C14 1.381(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 O2 1.222(4) . ?
C15 N2 1.383(4) . ?
C16 C17 1.386(5) . ?
C16 C21 1.408(5) . ?
C16 N2 1.446(4) . ?
C17 C18 1.392(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.378(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.396(5) . ?
C20 H20A 0.9500 . ?
C21 Si1 1.856(4) . ?
C22 C27 1.394(5) . ?
C22 C23 1.393(5) . ?
C22 N2 1.442(4) . ?
C23 C24 1.386(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.401(5) . ?
C26 H26A 0.9500 . ?
C27 Si1 1.864(3) . ?
C28 C29 1.393(5) . ?
C28 C33 1.396(5) . ?
C28 Si1 1.861(4) . ?
C29 C30 1.384(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.369(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.384(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.388(5) . ?
C32 H32A 0.9500 . ?
C33 N1 1.452(4) . ?
C34 C35 1.393(5) . ?
C34 C39 1.398(5) . ?
C34 N1 1.448(4) . ?
C35 C36 1.381(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.380(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.387(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.399(5) . ?
C38 H38A 0.9500 . ?
C39 Si1 1.859(3) . ?
C40 O4 1.219(4) . ?
C40 N1 1.385(5) . ?
C41 O6 1.423(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 O6 1.367(5) . ?
C42 C43 1.375(6) . ?
C42 C54 1.386(5) . ?
C43 C44 1.397(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.382(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.390(5) . ?
C45 C47 1.489(5) . ?
C46 C54 1.373(5) . ?
C46 H46A 0.9500 . ?
C47 O5 1.220(4) . ?
C47 N4 1.394(5) . ?
C48 C49 1.385(5) . ?
C48 C53 1.410(5) . ?
C48 N4 1.451(4) . ?
C49 C50 1.389(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.379(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.381(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.400(5) . ?
C52 H52A 0.9500 . ?
C53 Si2 1.846(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.379(5) . ?
C55 C60 1.394(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.387(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.383(5) . ?
C57 H57A 0.9500 . ?
C58 C59 1.400(5) . ?
C58 H58A 0.9500 . ?
C59 C60 1.393(5) . ?
C59 Si2 1.861(3) . ?
C60 N4 1.442(4) . ?
C61 C66 1.400(5) . ?
C61 C62 1.401(5) . ?
C61 Si2 1.858(4) . ?
C62 C63 1.371(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.377(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.381(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.395(5) . ?
C65 H65A 0.9500 . ?
C66 N3 1.451(5) . ?
C67 O7 1.225(4) . ?
C67 N3 1.389(5) . ?
C67 C74 1.489(5) . ?
C68 C73 1.393(5) . ?
C68 C69 1.391(5) . ?
C68 N3 1.447(4) . ?
C69 C70 1.385(5) . ?
C69 H69A 0.9500 . ?
C70 C71 1.383(5) . ?
C70 H70A 0.9500 . ?
C71 C72 1.382(5) . ?
C71 H71A 0.9500 . ?
C72 C73 1.399(4) . ?
C72 H72A 0.9500 . ?
C73 Si2 1.863(3) . ?
C74 C75 1.383(5) . ?
C74 C79 1.388(5) . ?
C75 C76 1.365(6) . ?
C75 H75A 0.9500 . ?
C76 C77 1.376(7) . ?
C76 H76A 0.9500 . ?
C77 O8' 1.344(8) . ?
C77 C78 1.376(7) . ?
C77 O8 1.527(15) . ?
C78 C79 1.379(6) . ?
C78 H78A 0.9500 . ?
C79 H79A 0.9500 . ?
C80 O8 1.417(18) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80' O8' 1.430(13) . ?
C80' H80D 0.9800 . ?
C80' H80E 0.9800 . ?
C80' H80F 0.9800 . ?

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 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.3(4) . . ?
O1 C2 C7 114.2(4) . . ?
C3 C2 C7 120.5(4) . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 C15 119.2(3) . . ?
C6 C5 C15 121.4(3) . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 124.6(4) . . ?
O3 C9 C14 115.2(4) . . ?
C10 C9 C14 120.2(4) . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 122.2(4) . . ?
C10 C11 H11A 118.9 . . ?
C12 C11 H11A 118.9 . . ?
C13 C12 C11 118.1(4) . . ?
C13 C12 C40 122.3(3) . . ?
C11 C12 C40 118.6(4) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C9 120.2(4) . . ?
C13 C14 H14A 119.9 . . ?
C9 C14 H14A 119.9 . . ?
O2 C15 N2 122.0(3) . . ?
O2 C15 C5 119.7(3) . . ?
N2 C15 C5 118.2(3) . . ?
C17 C16 C21 121.3(3) . . ?
C17 C16 N2 120.4(3) . . ?
C21 C16 N2 118.4(3) . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C19 C20 C21 122.2(4) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C20 C21 C16 117.2(3) . . ?
C20 C21 Si1 125.2(3) . . ?
C16 C21 Si1 117.5(3) . . ?
C27 C22 C23 121.0(3) . . ?
C27 C22 N2 119.6(3) . . ?
C23 C22 N2 119.4(3) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C27 121.0(4) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C22 C27 C26 118.1(3) . . ?
C22 C27 Si1 117.0(2) . . ?
C26 C27 Si1 124.9(3) . . ?
C29 C28 C33 118.1(3) . . ?
C29 C28 Si1 124.2(3) . . ?
C33 C28 Si1 117.7(3) . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
C30 C31 C32 121.3(4) . . ?
C30 C31 H31A 119.4 . . ?
C32 C31 H31A 119.4 . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
C32 C33 C28 120.7(3) . . ?
C32 C33 N1 120.5(3) . . ?
C28 C33 N1 118.7(3) . . ?
C35 C34 C39 121.1(3) . . ?
C35 C34 N1 118.9(3) . . ?
C39 C34 N1 119.9(3) . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 H37A 120.2 . . ?
C38 C37 H37A 120.2 . . ?
C37 C38 C39 121.3(4) . . ?
C37 C38 H38A 119.3 . . ?
C39 C38 H38A 119.3 . . ?
C34 C39 C38 117.7(3) . . ?
C34 C39 Si1 116.6(2) . . ?
C38 C39 Si1 125.6(3) . . ?
O4 C40 N1 122.0(3) . . ?
O4 C40 C12 118.5(3) . . ?
N1 C40 C12 119.3(3) . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O6 C42 C43 125.0(4) . . ?
O6 C42 C54 115.1(4) . . ?
C43 C42 C54 119.9(4) . . ?
C42 C43 C44 118.9(4) . . ?
C42 C43 H43A 120.6 . . ?
C44 C43 H43A 120.6 . . ?
C45 C44 C43 121.7(4) . . ?
C45 C44 H44A 119.2 . . ?
C43 C44 H44A 119.2 . . ?
C44 C45 C46 118.2(4) . . ?
C44 C45 C47 118.9(3) . . ?
C46 C45 C47 122.4(3) . . ?
C54 C46 C45 120.5(4) . . ?
C54 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
O5 C47 N4 121.4(3) . . ?
O5 C47 C45 120.9(3) . . ?
N4 C47 C45 117.5(3) . . ?
C49 C48 C53 121.2(3) . . ?
C49 C48 N4 120.8(3) . . ?
C53 C48 N4 118.1(3) . . ?
C48 C49 C50 119.4(3) . . ?
C48 C49 H49A 120.3 . . ?
C50 C49 H49A 120.3 . . ?
C51 C50 C49 120.9(4) . . ?
C51 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C50 C51 C52 119.3(3) . . ?
C50 C51 H51A 120.3 . . ?
C52 C51 H51A 120.3 . . ?
C51 C52 C53 121.9(3) . . ?
C51 C52 H52A 119.0 . . ?
C53 C52 H52A 119.0 . . ?
C52 C53 C48 117.3(3) . . ?
C52 C53 Si2 124.2(3) . . ?
C48 C53 Si2 118.3(3) . . ?
C46 C54 C42 120.7(4) . . ?
C46 C54 H54A 119.6 . . ?
C42 C54 H54A 119.6 . . ?
C56 C55 C60 119.8(3) . . ?
C56 C55 H55A 120.1 . . ?
C60 C55 H55A 120.1 . . ?
C55 C56 C57 120.6(3) . . ?
C55 C56 H56A 119.7 . . ?
C57 C56 H56A 119.7 . . ?
C58 C57 C56 119.3(3) . . ?
C58 C57 H57A 120.3 . . ?
C56 C57 H57A 120.3 . . ?
C57 C58 C59 121.4(3) . . ?
C57 C58 H58A 119.3 . . ?
C59 C58 H58A 119.3 . . ?
C60 C59 C58 118.2(3) . . ?
C60 C59 Si2 116.8(2) . . ?
C58 C59 Si2 125.0(3) . . ?
C59 C60 C55 120.7(3) . . ?
C59 C60 N4 120.5(3) . . ?
C55 C60 N4 118.8(3) . . ?
C66 C61 C62 117.9(3) . . ?
C66 C61 Si2 117.1(3) . . ?
C62 C61 Si2 125.0(3) . . ?
C63 C62 C61 121.9(4) . . ?
C63 C62 H62A 119.0 . . ?
C61 C62 H62A 119.0 . . ?
C62 C63 C64 118.8(4) . . ?
C62 C63 H63A 120.6 . . ?
C64 C63 H63A 120.6 . . ?
C63 C64 C65 121.8(4) . . ?
C63 C64 H64A 119.1 . . ?
C65 C64 H64A 119.1 . . ?
C64 C65 C66 118.9(4) . . ?
C64 C65 H65A 120.5 . . ?
C66 C65 H65A 120.5 . . ?
C65 C66 C61 120.6(3) . . ?
C65 C66 N3 121.1(3) . . ?
C61 C66 N3 118.3(3) . . ?
O7 C67 N3 121.9(4) . . ?
O7 C67 C74 119.3(3) . . ?
N3 C67 C74 118.6(3) . . ?
C73 C68 C69 121.1(3) . . ?
C73 C68 N3 119.6(3) . . ?
C69 C68 N3 119.3(3) . . ?
C70 C69 C68 119.9(3) . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C71 C70 C69 119.9(3) . . ?
C71 C70 H70A 120.1 . . ?
C69 C70 H70A 120.1 . . ?
C70 C71 C72 119.8(3) . . ?
C70 C71 H71A 120.1 . . ?
C72 C71 H71A 120.1 . . ?
C71 C72 C73 121.5(3) . . ?
C71 C72 H72A 119.2 . . ?
C73 C72 H72A 119.2 . . ?
C68 C73 C72 117.6(3) . . ?
C68 C73 Si2 116.1(2) . . ?
C72 C73 Si2 126.1(3) . . ?
C75 C74 C79 118.1(4) . . ?
C75 C74 C67 122.6(4) . . ?
C79 C74 C67 118.4(3) . . ?
C76 C75 C74 121.0(4) . . ?
C76 C75 H75A 119.5 . . ?
C74 C75 H75A 119.5 . . ?
C75 C76 C77 120.3(4) . . ?
C75 C76 H76A 119.9 . . ?
C77 C76 H76A 119.9 . . ?
O8' C77 C78 131.1(6) . . ?
O8' C77 C76 108.7(5) . . ?
C78 C77 C76 120.0(4) . . ?
C78 C77 O8 105.1(6) . . ?
C76 C77 O8 134.3(6) . . ?
C77 C78 C79 119.4(4) . . ?
C77 C78 H78A 120.3 . . ?
C79 C78 H78A 120.3 . . ?
C78 C79 C74 121.1(4) . . ?
C78 C79 H79A 119.4 . . ?
C74 C79 H79A 119.4 . . ?
O8 C80 H80A 109.5 . . ?
O8 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O8 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O8' C80' H80D 109.5 . . ?
O8' C80' H80E 109.5 . . ?
H80D C80' H80E 109.5 . . ?
O8' C80' H80F 109.5 . . ?
H80D C80' H80F 109.5 . . ?
H80E C80' H80F 109.5 . . ?
C40 N1 C34 120.9(3) . . ?
C40 N1 C33 120.2(3) . . ?
C34 N1 C33 118.8(3) . . ?
C15 N2 C22 121.6(3) . . ?
C15 N2 C16 119.8(3) . . ?
C22 N2 C16 118.6(3) . . ?
C67 N3 C68 120.7(3) . . ?
C67 N3 C66 120.1(3) . . ?
C68 N3 C66 119.2(3) . . ?
C47 N4 C60 120.9(3) . . ?
C47 N4 C48 120.1(3) . . ?
C60 N4 C48 119.0(3) . . ?
C2 O1 C1 117.8(4) . . ?
C9 O3 C8 118.1(4) . . ?
C42 O6 C41 117.7(3) . . ?
C80 O8 C77 110.6(12) . . ?
C77 O8' C80' 112.5(7) . . ?
C21 Si1 C39 115.44(15) . . ?
C21 Si1 C28 117.02(17) . . ?
C39 Si1 C28 100.00(16) . . ?
C21 Si1 C27 100.74(16) . . ?
C39 Si1 C27 111.27(15) . . ?
C28 Si1 C27 112.90(15) . . ?
C53 Si2 C61 115.64(17) . . ?
C53 Si2 C59 101.11(15) . . ?
C61 Si2 C59 111.80(15) . . ?
C53 Si2 C73 115.87(15) . . ?
C61 Si2 C73 100.45(16) . . ?
C59 Si2 C73 112.50(15) . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.070



