# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1417594'
_audit_update_record             
;
2015-12-26 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_chemical_name_systematic        
;2,7-Bis(4-methoxycarbonylphenyl)-9,9-diphenyl-9,10-dihydroacridine)
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H31 N O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         601.67

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2394(7)
_cell_length_b                   18.8894(11)
_cell_length_c                   13.5842(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.6687(18)
_cell_angle_gamma                90
_cell_volume                     3137.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9123
_cell_measurement_theta_min      2.2936
_cell_measurement_theta_max      23.8381
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.677
_exptl_crystal_size_mid          0.621
_exptl_crystal_size_min          0.370
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264

_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'micro focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered conforcal mirror'

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            29202
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_full        25.69
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             5890
_reflns_number_gt                3878
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1714
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         5890
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.3736P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       
'Bruker Instrument Service V3.0.28(Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'APEX2 V 2014.11-0(Bruker AXS)'
_computing_structure_refinement  'APEX2 V 2014.11-0(Bruker AXS)'
_computing_molecular_graphics    'XSHELL V 6.3.1 (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 V 2014.11-0(Bruker AXS)'
_audit_creation_method           'APEX2 V 2014.11-0(Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.26303(16) 0.19799(10) 0.45663(14) 0.0448(5) Uani d . . . 1 . .
C C2 0.37235(16) 0.17952(10) 0.47286(14) 0.0469(5) Uani d . . . 1 . .
H H2 0.4266 0.2075 0.4437 0.056 Uiso calc U . R 1 . .
O O2 0.87252(11) -0.00922(8) 0.66279(12) 0.0640(4) Uani d . . . 1 . .
C C4 0.52211(17) 0.10152(10) 0.54586(14) 0.0477(5) Uani d . . . 1 . .
N N1 0.07571(14) 0.17593(9) 0.49121(13) 0.0571(5) Uani d . . . 1 . .
H H1 0.0256 0.144 0.5027 0.069 Uiso calc U . R 1 . .
C C6 0.18469(17) 0.15799(10) 0.50238(14) 0.0487(5) Uani d . . . 1 . .
C C7 0.20160(15) 0.21647(10) 0.27961(14) 0.0435(5) Uani d . . . 1 . .
C C8 0.74235(17) 0.06282(10) 0.58080(15) 0.0508(5) Uani d . . . 1 . .
C C9 0.66340(17) 0.04208(11) 0.64456(15) 0.0546(5) Uani d . . . 1 . .
H H9 0.6838 0.0141 0.7005 0.065 Uiso calc U . R 1 . .
O O1 0.93253(13) 0.06832(9) 0.55485(14) 0.0772(5) Uani d . . . 1 . .
C C11 0.85807(18) 0.04226(11) 0.59700(16) 0.0537(5) Uani d . . . 1 . .
C C12 0.40540(16) 0.12146(10) 0.53030(14) 0.0476(5) Uani d . . . 1 . .
C C13 0.55612(18) 0.06142(11) 0.62796(15) 0.0545(5) Uani d . . . 1 . .
H H13 0.5037 0.0472 0.6734 0.065 Uiso calc U . R 1 . .
C C14 0.22465(15) 0.25406(10) 0.38045(13) 0.0434(5) Uani d . . . 1 . .
C C15 0.08053(16) 0.35380(11) 0.38588(15) 0.0495(5) Uani d . . . 1 . .
H H15 0.1294 0.3841 0.3536 0.059 Uiso calc U . R 1 . .
C C16 -0.02314(16) 0.37893(11) 0.40481(15) 0.0510(5) Uani d . . . 1 . .
C C17 0.60262(18) 0.12099(12) 0.48106(16) 0.0577(6) Uani d . . . 1 . .
H H17 0.5823 0.1473 0.4235 0.069 Uiso calc U . R 1 . .
C C18 0.32381(18) 0.08144(11) 0.57227(15) 0.0558(6) Uani d . . . 1 . .
H H18 0.3436 0.0409 0.6105 0.067 Uiso calc U . R 1 . .
C C19 0.21599(18) 0.09950(11) 0.55935(16) 0.0568(6) Uani d . . . 1 . .
H H19 0.1619 0.0719 0.5895 0.068 Uiso calc U . R 1 . .
C C20 0.11573(16) 0.28590(10) 0.41236(14) 0.0467(5) Uani d . . . 1 . .
C C21 0.04376(17) 0.24300(11) 0.46229(14) 0.0493(5) Uani d . . . 1 . .
C C22 0.01252(18) 0.50732(11) 0.37149(15) 0.0556(5) Uani d . . . 1 . .
H H22 0.0876 0.4998 0.3893 0.067 Uiso calc U . R 1 . .
C C23 0.31344(15) 0.31082(10) 0.37359(15) 0.0463(5) Uani d . . . 1 . .
C C24 -0.0219(2) 0.57374(12) 0.34363(16) 0.0623(6) Uani d . . . 1 . .
H H24 0.0299 0.6111 0.3413 0.075 Uiso calc U . R 1 . .
C C25 -0.05947(17) 0.45081(12) 0.37436(15) 0.0528(5) Uani d . . . 1 . .
C C26 0.24158(18) 0.15059(12) 0.26016(16) 0.0580(6) Uani d . . . 1 . .
H H26 0.2861 0.1271 0.3092 0.07 Uiso calc U . R 1 . .
C C27 -0.05964(17) 0.26763(13) 0.48297(16) 0.0585(6) Uani d . . . 1 . .
H H27 -0.1078 0.2382 0.5175 0.07 Uiso calc U . R 1 . .
C C28 0.71001(18) 0.10293(11) 0.49903(16) 0.0584(6) Uani d . . . 1 . .
H H28 0.7632 0.1181 0.4548 0.07 Uiso calc U . R 1 . .
C C29 -0.09277(18) 0.33399(12) 0.45406(16) 0.0578(6) Uani d . . . 1 . .
H H29 -0.1642 0.3497 0.4677 0.069 Uiso calc U . R 1 . .
C C30 -0.1303(2) 0.58721(13) 0.31893(16) 0.0619(6) Uani d . . . 1 . .
C C31 0.15584(18) 0.14942(13) 0.09895(15) 0.0600(6) Uani d . . . 1 . .
H H31 0.1399 0.1265 0.0377 0.072 Uiso calc U . R 1 . .
C C32 0.21882(19) 0.11725(13) 0.17084(17) 0.0651(6) Uani d . . . 1 . .
H H32 0.2475 0.0714 0.1597 0.078 Uiso calc U . R 1 . .
C C33 0.32924(19) 0.35962(12) 0.44928(17) 0.0599(6) Uani d . . . 1 . .
H H33 0.2811 0.3595 0.5022 0.072 Uiso calc U . R 1 . .
C C34 0.1384(2) 0.24804(13) 0.20601(17) 0.0792(8) Uani d . . . 1 . .
H H34 0.1091 0.2938 0.2168 0.095 Uiso calc U . R 1 . .
C C35 0.38680(18) 0.31150(12) 0.29932(17) 0.0599(6) Uani d . . . 1 . .
H H35 0.3782 0.2787 0.2465 0.072 Uiso calc U . R 1 . .
O O4 -0.27189(18) 0.66731(11) 0.28486(16) 0.1012(7) Uani d . . . 1 . .
C C37 0.4129(2) 0.40808(13) 0.4494(2) 0.0758(8) Uani d . . . 1 . .
H H37 0.421 0.4418 0.5011 0.091 Uiso calc U . R 1 . .
C C38 -0.1637(3) 0.66026(16) 0.29279(18) 0.0747(7) Uani d . . . 1 . .
C C39 -0.16907(19) 0.46486(14) 0.34786(19) 0.0699(7) Uani d . . . 1 . .
H H39 -0.2208 0.4274 0.348 0.084 Uiso calc U . R 1 . .
C C40 -0.2034(2) 0.53177(15) 0.32155(19) 0.0745(7) Uani d . . . 1 . .
H H40 -0.2786 0.54 0.3049 0.089 Uiso calc U . R 1 . .
C C41 0.4728(2) 0.35937(14) 0.3007(2) 0.0750(7) Uani d . . . 1 . .
H H41 0.5234 0.3584 0.2498 0.09 Uiso calc U . R 1 . .
C C42 0.98175(18) -0.03599(14) 0.6803(2) 0.0711(7) Uani d . . . 1 . .
H H42A 1.0108 -0.0513 0.6177 0.107 Uiso calc U . R 1 . .
H H42B 0.9804 -0.0763 0.7257 0.107 Uiso calc U . R 1 . .
H H42C 1.0285 0.0014 0.7093 0.107 Uiso calc U . R 1 . .
O O3 -0.1026(2) 0.70765(12) 0.2798(2) 0.1233(9) Uani d . . . 1 . .
C C44 0.4848(2) 0.40775(14) 0.3748(2) 0.0788(8) Uani d . . . 1 . .
H H44 0.5428 0.4412 0.3748 0.095 Uiso calc U . R 1 . .
C C45 -0.3123(3) 0.73836(18) 0.2638(3) 0.1271(14) Uani d . . . 1 . .
H H45A -0.292 0.7696 0.3192 0.191 Uiso calc U . R 1 . .
H H45B -0.3921 0.7372 0.254 0.191 Uiso calc U . R 1 . .
H H45C -0.28 0.7562 0.2039 0.191 Uiso calc U . R 1 . .
C C46 0.1163(3) 0.21500(15) 0.11679(19) 0.0911(9) Uani d . . . 1 . .
H H46 0.0727 0.2385 0.0671 0.109 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.390(3) ?
C1 C2 . 1.390(3) ?
C1 C14 . 1.539(3) ?
C2 C12 . 1.395(3) ?
C2 H2 . 0.95 ?
O2 C11 . 1.327(3) ?
O2 C42 . 1.439(3) ?
C4 C13 . 1.396(3) ?
C4 C17 . 1.401(3) ?
C4 C12 . 1.483(3) ?
N1 C21 . 1.378(3) ?
N1 C6 . 1.378(3) ?
N1 H1 . 0.88 ?
C6 C19 . 1.392(3) ?
C7 C26 . 1.367(3) ?
C7 C34 . 1.372(3) ?
C7 C14 . 1.557(3) ?
C8 C9 . 1.384(3) ?
C8 C28 . 1.387(3) ?
C8 C11 . 1.475(3) ?
C9 C13 . 1.371(3) ?
C9 H9 . 0.95 ?
O1 C11 . 1.204(3) ?
C12 C18 . 1.395(3) ?
C13 H13 . 0.95 ?
C14 C23 . 1.533(3) ?
C14 C20 . 1.543(3) ?
C15 C16 . 1.390(3) ?
C15 C20 . 1.395(3) ?
C15 H15 . 0.95 ?
C16 C29 . 1.396(3) ?
C16 C25 . 1.482(3) ?
C17 C28 . 1.369(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.366(3) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.396(3) ?
C21 C27 . 1.389(3) ?
C22 C24 . 1.371(3) ?
C22 C25 . 1.386(3) ?
C22 H22 . 0.95 ?
C23 C35 . 1.382(3) ?
C23 C33 . 1.388(3) ?
C24 C30 . 1.377(3) ?
C24 H24 . 0.95 ?
C25 C39 . 1.398(3) ?
C26 C32 . 1.384(3) ?
C26 H26 . 0.95 ?
C27 C29 . 1.369(3) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C30 C40 . 1.379(3) ?
C30 C38 . 1.478(4) ?
C31 C46 . 1.356(3) ?
C31 C32 . 1.359(3) ?
C31 H31 . 0.95 ?
C32 H32 . 0.95 ?
C33 C37 . 1.374(3) ?
C33 H33 . 0.95 ?
C34 C46 . 1.379(3) ?
C34 H34 . 0.95 ?
C35 C41 . 1.387(3) ?
C35 H35 . 0.95 ?
O4 C38 . 1.330(3) ?
O4 C45 . 1.454(4) ?
C37 C44 . 1.373(4) ?
C37 H37 . 0.95 ?
C38 O3 . 1.185(3) ?
C39 C40 . 1.374(3) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 C44 . 1.363(4) ?
C41 H41 . 0.95 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C44 H44 . 0.95 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 118.13(18) ?
C6 C1 C14 . . 118.65(17) ?
C2 C1 C14 . . 122.73(17) ?
C1 C2 C12 . . 122.54(19) ?
C1 C2 H2 . . 118.7 ?
C12 C2 H2 . . 118.7 ?
C11 O2 C42 . . 117.54(18) ?
C13 C4 C17 . . 116.89(19) ?
C13 C4 C12 . . 120.08(19) ?
C17 C4 C12 . . 123.02(17) ?
C21 N1 C6 . . 121.21(17) ?
C21 N1 H1 . . 119.4 ?
C6 N1 H1 . . 119.4 ?
N1 C6 C1 . . 120.10(18) ?
N1 C6 C19 . . 119.76(18) ?
C1 C6 C19 . . 120.15(19) ?
C26 C7 C34 . . 116.73(19) ?
C26 C7 C14 . . 122.22(16) ?
C34 C7 C14 . . 121.05(18) ?
C9 C8 C28 . . 118.31(19) ?
C9 C8 C11 . . 121.71(18) ?
C28 C8 C11 . . 120.0(2) ?
C13 C9 C8 . . 120.85(19) ?
C13 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
O1 C11 O2 . . 122.7(2) ?
O1 C11 C8 . . 124.3(2) ?
O2 C11 C8 . . 112.97(18) ?
C2 C12 C18 . . 117.40(19) ?
C2 C12 C4 . . 122.13(18) ?
C18 C12 C4 . . 120.47(18) ?
C9 C13 C4 . . 121.6(2) ?
C9 C13 H13 . . 119.2 ?
C4 C13 H13 . . 119.2 ?
C23 C14 C1 . . 109.10(14) ?
C23 C14 C20 . . 111.64(16) ?
C1 C14 C20 . . 108.66(15) ?
C23 C14 C7 . . 111.44(15) ?
C1 C14 C7 . . 108.36(15) ?
C20 C14 C7 . . 107.54(14) ?
C16 C15 C20 . . 122.7(2) ?
C16 C15 H15 . . 118.7 ?
C20 C15 H15 . . 118.7 ?
C15 C16 C29 . . 117.7(2) ?
C15 C16 C25 . . 121.73(19) ?
C29 C16 C25 . . 120.62(19) ?
C28 C17 C4 . . 121.36(19) ?
C28 C17 H17 . . 119.3 ?
C4 C17 H17 . . 119.3 ?
C19 C18 C12 . . 121.17(19) ?
C19 C18 H18 . . 119.4 ?
C12 C18 H18 . . 119.4 ?
C18 C19 C6 . . 120.56(19) ?
C18 C19 H19 . . 119.7 ?
C6 C19 H19 . . 119.7 ?
C15 C20 C21 . . 117.70(19) ?
C15 C20 C14 . . 123.13(18) ?
C21 C20 C14 . . 118.91(17) ?
N1 C21 C27 . . 119.97(19) ?
N1 C21 C20 . . 119.68(19) ?
C27 C21 C20 . . 120.35(19) ?
C24 C22 C25 . . 121.7(2) ?
C24 C22 H22 . . 119.2 ?
C25 C22 H22 . . 119.2 ?
C35 C23 C33 . . 117.52(19) ?
C35 C23 C14 . . 122.52(18) ?
C33 C23 C14 . . 119.63(19) ?
C22 C24 C30 . . 121.1(2) ?
C22 C24 H24 . . 119.4 ?
C30 C24 H24 . . 119.4 ?
C22 C25 C39 . . 116.8(2) ?
C22 C25 C16 . . 122.06(18) ?
C39 C25 C16 . . 121.2(2) ?
C7 C26 C32 . . 121.62(19) ?
C7 C26 H26 . . 119.2 ?
C32 C26 H26 . . 119.2 ?
C29 C27 C21 . . 120.6(2) ?
C29 C27 H27 . . 119.7 ?
C21 C27 H27 . . 119.7 ?
C17 C28 C8 . . 121.0(2) ?
C17 C28 H28 . . 119.5 ?
C8 C28 H28 . . 119.5 ?
C27 C29 C16 . . 121.0(2) ?
C27 C29 H29 . . 119.5 ?
C16 C29 H29 . . 119.5 ?
C24 C30 C40 . . 118.2(2) ?
C24 C30 C38 . . 119.0(2) ?
C40 C30 C38 . . 122.8(2) ?
C46 C31 C32 . . 118.4(2) ?
C46 C31 H31 . . 120.8 ?
C32 C31 H31 . . 120.8 ?
C31 C32 C26 . . 120.7(2) ?
C31 C32 H32 . . 119.6 ?
C26 C32 H32 . . 119.6 ?
C37 C33 C23 . . 121.5(2) ?
C37 C33 H33 . . 119.3 ?
C23 C33 H33 . . 119.3 ?
C7 C34 C46 . . 121.6(2) ?
C7 C34 H34 . . 119.2 ?
C46 C34 H34 . . 119.2 ?
C23 C35 C41 . . 121.0(2) ?
C23 C35 H35 . . 119.5 ?
C41 C35 H35 . . 119.5 ?
C38 O4 C45 . . 115.9(3) ?
C44 C37 C33 . . 120.0(2) ?
C44 C37 H37 . . 120.0 ?
C33 C37 H37 . . 120.0 ?
O3 C38 O4 . . 123.0(3) ?
O3 C38 C30 . . 124.8(3) ?
O4 C38 C30 . . 112.1(3) ?
C40 C39 C25 . . 121.3(2) ?
C40 C39 H39 . . 119.3 ?
C25 C39 H39 . . 119.3 ?
C39 C40 C30 . . 120.9(2) ?
C39 C40 H40 . . 119.5 ?
C30 C40 H40 . . 119.5 ?
C44 C41 C35 . . 120.2(3) ?
C44 C41 H41 . . 119.9 ?
C35 C41 H41 . . 119.9 ?
O2 C42 H42A . . 109.5 ?
O2 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
O2 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C44 C37 . . 119.9(2) ?
C41 C44 H44 . . 120.1 ?
C37 C44 H44 . . 120.1 ?
O4 C45 H45A . . 109.5 ?
O4 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
O4 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C31 C46 C34 . . 120.9(2) ?
C31 C46 H46 . . 119.5 ?
C34 C46 H46 . . 119.5 ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/n-hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1417595'
_audit_update_record             
;
2015-12-26 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_chemical_name_systematic        
;2,8-Bis(4-methoxycarbonylphenyl)-10,10-diphenyl-5,10-dihydrophenazasiline
;
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H31 N O4 Si, C2 H3 N'
_chemical_formula_sum            'C42 H34 N2 O4 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         658.80

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   35.973(9)
_cell_length_b                   9.0438(19)
_cell_length_c                   21.966(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.707(8)
_cell_angle_gamma                90
_cell_volume                     7044.(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2083
_cell_measurement_theta_min      2.3638
_cell_measurement_theta_max      18.0504
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          1.165
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.142
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768

_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'micro focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered conforcal mirror'

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            30691
_diffrn_reflns_av_R_equivalents  0.1365
_diffrn_reflns_av_unetI/netI     0.1876
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         23.43
_diffrn_reflns_theta_full        23.43
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             10183
_reflns_number_gt                4272
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2164
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.2138
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_refine_ls_number_reflns         10183
_refine_ls_number_parameters     889
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.0851P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       
'Bruker Instrument Service V3.0.28(Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'APEX2 V 2014.11-0(Bruker AXS)'
_computing_structure_refinement  'APEX2 V 2014.11-0(Bruker AXS)'
_computing_molecular_graphics    'XSHELL V 6.3.1 (Bruker AXS Inc., 2004)'
_computing_publication_material  'APEX2 V 2014.11-0(Bruker AXS)'
_audit_creation_method           'APEX2 V 2014.11-0(Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si2 0.08515(4) 0.01107(15) 0.10228(7) 0.0424(4) Uani d . . . 1 . .
Si Si1 0.40565(4) 0.55198(15) 0.44471(7) 0.0443(5) Uani d . . . 1 . .
O O4 -0.16367(13) 0.4717(5) 0.1423(2) 0.0854(14) Uani d . . . 1 . .
N N3 0.12353(14) 0.1878(5) 0.2187(2) 0.0531(13) Uani d . . . 1 . .
H H3 0.1341 0.2467 0.2472 0.064 Uiso calc U . R 1 . .
C C5 0.0653(2) 0.2759(5) 0.2474(2) 0.0557(17) Uani d . . . 1 . .
H H5 0.0797 0.3262 0.2801 0.067 Uiso calc U . R 1 . .
C C6 0.14828(18) 0.1027(6) 0.1901(3) 0.0504(16) Uani d . . . 1 . .
O O7 0.63288(13) 0.9001(5) 0.26613(19) 0.0800(14) Uani d . . . 1 . .
O O3 -0.17671(13) 0.2497(5) 0.0995(2) 0.0885(15) Uani d . . . 1 . .
N N4 0.35350(14) 0.7372(5) 0.3440(2) 0.0585(14) Uani d . . . 1 . .
H H4 0.3398 0.7969 0.3192 0.07 Uiso calc U . R 1 . .
C C10 0.06783(14) -0.1818(5) 0.0901(3) 0.0444(15) Uani d . . . 1 . .
C C11 0.13519(15) 0.0117(6) 0.1394(2) 0.0443(14) Uani d . . . 1 . .
C C12 0.41857(18) 0.6493(5) 0.3779(2) 0.0438(15) Uani d . . . 1 . .
C C13 0.08390(17) 0.1906(5) 0.2074(3) 0.0422(14) Uani d . . . 1 . .
C C14 0.27055(18) 0.4147(6) 0.4981(3) 0.0563(16) Uani d . . . 1 . .
C C15 0.45535(17) 0.6561(5) 0.3659(2) 0.0453(15) Uani d . . . 1 . .
H H15 0.4736 0.6018 0.3916 0.054 Uiso calc U . R 1 . .
C C16 0.06185(17) 0.1135(5) 0.1587(2) 0.0386(14) Uani d . . . 1 . .
C C17 0.42641(17) 0.6431(5) 0.5190(2) 0.0409(14) Uani d . . . 1 . .
C C18 0.35368(16) 0.5672(6) 0.4308(3) 0.0462(15) Uani d . . . 1 . .
C C19 0.46734(18) 0.7375(5) 0.3184(2) 0.0443(15) Uani d . . . 1 . .
C C20 0.22785(17) -0.1617(6) 0.1128(3) 0.0503(15) Uani d . . . 1 . .
C C21 0.02296(17) 0.1293(6) 0.1530(2) 0.0466(15) Uani d . . . 1 . .
H H21 0.008 0.0772 0.1215 0.056 Uiso calc U . R 1 . .
C C22 0.29262(19) 0.5023(6) 0.4610(3) 0.0572(16) Uani d . . . 1 . .
C C23 0.39135(19) 0.7308(6) 0.3378(3) 0.0477(15) Uani d . . . 1 . .
O O1 0.29535(15) -0.4868(6) -0.0193(3) 0.1057(18) Uani d . . . 1 . .
C C25 0.33456(18) 0.6605(6) 0.3847(3) 0.0504(15) Uani d . . . 1 . .
C C26 -0.03575(17) 0.2426(6) 0.1781(2) 0.0435(14) Uani d . . . 1 . .
C C27 -0.05100(18) 0.3751(6) 0.1943(3) 0.0573(17) Uani d . . . 1 . .
H H27 -0.0352 0.4459 0.2158 0.069 Uiso calc U . R 1 . .
C C28 0.2307(2) 0.2309(7) 0.5672(4) 0.0601(17) Uani d . . . 1 . .
C C29 0.46530(18) 0.6617(6) 0.5364(3) 0.0528(16) Uani d . . . 1 . .
H H29 0.4813 0.6255 0.5108 0.063 Uiso calc U . R 1 . .
C C30 0.00465(17) 0.2167(6) 0.1908(3) 0.0422(14) Uani d . . . 1 . .
O O2 0.33489(14) -0.4713(5) 0.0702(2) 0.0855(14) Uani d . . . 1 . .
C C32 0.33138(17) 0.4924(6) 0.4672(2) 0.0497(15) Uani d . . . 1 . .
H H32 0.3437 0.4309 0.4982 0.06 Uiso calc U . R 1 . .
C C33 0.16242(18) -0.0730(5) 0.1159(3) 0.0499(15) Uani d . . . 1 . .
H H33 0.1543 -0.1351 0.0826 0.06 Uiso calc U . R 1 . .
C C34 0.50675(17) 0.7450(6) 0.3100(2) 0.0448(15) Uani d . . . 1 . .
C C35 0.20062(18) -0.0692(6) 0.1394(3) 0.0501(15) Uani d . . . 1 . .
C C36 0.0671(2) 0.2689(6) -0.0845(3) 0.0650(18) Uani d . . . 1 . .
H H36 0.0634 0.3221 -0.1212 0.078 Uiso calc U . R 1 . .
O O5 0.17600(15) 0.1027(5) 0.5749(2) 0.0920(15) Uani d . . . 1 . .
C C38 -0.11335(19) 0.3029(6) 0.1468(3) 0.0526(16) Uani d . . . 1 . .
C C39 0.56962(19) 0.6477(6) 0.3256(2) 0.0562(17) Uani d . . . 1 . .
H H39 0.5865 0.5733 0.3409 0.067 Uiso calc U . R 1 . .
C C40 0.4023(2) 0.8097(6) 0.2890(3) 0.0566(17) Uani d . . . 1 . .
H H40 0.3842 0.8616 0.2621 0.068 Uiso calc U . R 1 . .
C C41 0.03729(18) 0.2200(6) -0.0605(3) 0.0581(17) Uani d . . . 1 . .
H H41 0.0129 0.2397 -0.0805 0.07 Uiso calc U . R 1 . .
C C42 0.40402(17) 0.6998(6) 0.5595(3) 0.0597(17) Uani d . . . 1 . .
H H42 0.3779 0.6904 0.55 0.072 Uiso calc U . R 1 . .
C C43 0.07857(16) 0.1102(5) 0.0262(2) 0.0401(14) Uani d . . . 1 . .
C C44 -0.06037(19) 0.1388(6) 0.1473(3) 0.0582(17) Uani d . . . 1 . .
H H44 -0.0511 0.0482 0.1365 0.07 Uiso calc U . R 1 . .
C C45 0.4391(2) 0.8127(6) 0.2796(3) 0.0561(17) Uani d . . . 1 . .
H H45 0.4452 0.8662 0.2465 0.067 Uiso calc U . R 1 . .
C C46 -0.0893(2) 0.4037(6) 0.1789(3) 0.0602(17) Uani d . . . 1 . .
H H46 -0.0988 0.493 0.1906 0.072 Uiso calc U . R 1 . .
C C47 0.06066(16) -0.2484(6) 0.0323(3) 0.0618(18) Uani d . . . 1 . .
H H47 0.0632 -0.1926 -0.0023 0.074 Uiso calc U . R 1 . .
C C48 0.4202(2) 0.7700(7) 0.6138(3) 0.0695(19) Uani d . . . 1 . .
H H48 0.4048 0.8069 0.6402 0.083 Uiso calc U . R 1 . .
C C49 0.5825(2) 0.7686(6) 0.2964(3) 0.0536(16) Uani d . . . 1 . .
C C50 0.21904(18) -0.2178(7) 0.0531(3) 0.0666(18) Uani d . . . 1 . .
H H50 0.1958 -0.1954 0.0296 0.08 Uiso calc U . R 1 . .
C C51 0.29556(19) 0.6746(6) 0.3780(3) 0.0655(18) Uani d . . . 1 . .
H H51 0.2831 0.7368 0.3475 0.079 Uiso calc U . R 1 . .
O O6 0.22290(15) 0.0869(5) 0.6556(3) 0.0932(17) Uani d . . . 1 . .
C C53 0.3032(2) -0.4387(7) 0.0314(4) 0.075(2) Uani d . . . 1 . .
C C54 0.02727(18) 0.2866(6) 0.2393(3) 0.0526(16) Uani d . . . 1 . .
H H54 0.0161 0.342 0.2671 0.063 Uiso calc U . R 1 . .
C C55 0.43837(16) 0.2818(6) 0.4993(3) 0.0596(17) Uani d . . . 1 . .
H H55 0.4445 0.3346 0.5359 0.072 Uiso calc U . R 1 . .
C C56 0.6233(2) 0.7772(8) 0.2920(3) 0.070(2) Uani d . . . 1 . .
C C57 0.26570(19) 0.2810(7) 0.5917(3) 0.0647(18) Uani d . . . 1 . .
H H57 0.2763 0.2547 0.6318 0.078 Uiso calc U . R 1 . .
C C58 0.42040(15) 0.3547(5) 0.4468(3) 0.0439(15) Uani d . . . 1 . .
C C59 0.04308(17) 0.1405(6) -0.0060(3) 0.0531(16) Uani d . . . 1 . .
H H59 0.0222 0.1062 0.0096 0.064 Uiso calc U . R 1 . .
C C60 0.21189(17) 0.0267(6) 0.1890(3) 0.0556(16) Uani d . . . 1 . .
H H60 0.2374 0.0346 0.2052 0.067 Uiso calc U . R 1 . .
C C61 0.41217(17) 0.2674(7) 0.3943(3) 0.0710(19) Uani d . . . 1 . .
H H61 0.4003 0.311 0.3578 0.085 Uiso calc U . R 1 . .
C C62 0.5568(2) 0.8747(6) 0.2732(3) 0.0637(18) Uani d . . . 1 . .
H H62 0.5648 0.9555 0.2525 0.076 Uiso calc U . R 1 . .
C C63 0.28551(17) 0.3702(7) 0.5578(3) 0.0628(18) Uani d . . . 1 . .
H H63 0.3096 0.4016 0.5752 0.075 Uiso calc U . R 1 . .
C C64 0.48049(18) 0.7312(6) 0.5899(3) 0.0599(17) Uani d . . . 1 . .
H H64 0.5065 0.7415 0.5999 0.072 Uiso calc U . R 1 . .
C C65 0.51965(18) 0.8647(6) 0.2795(3) 0.0575(17) Uani d . . . 1 . .
H H65 0.5029 0.9386 0.2634 0.069 Uiso calc U . R 1 . .
C C66 0.4583(2) 0.7856(6) 0.6288(3) 0.0653(18) Uani d . . . 1 . .
H H66 0.4689 0.8327 0.6653 0.078 Uiso calc U . R 1 . .
C C67 0.53262(19) 0.6356(6) 0.3322(3) 0.0544(16) Uani d . . . 1 . .
H H67 0.5247 0.5533 0.3519 0.065 Uiso calc U . R 1 . .
C C68 0.18668(17) 0.1090(6) 0.2146(3) 0.0550(16) Uani d . . . 1 . .
H H68 0.1951 0.1695 0.2483 0.066 Uiso calc U . R 1 . .
C C69 0.2783(2) -0.3407(7) 0.0613(3) 0.0597(17) Uani d . . . 1 . .
C C70 -0.0982(2) 0.1684(6) 0.1325(3) 0.0645(18) Uani d . . . 1 . .
H H70 -0.1142 0.0964 0.1123 0.077 Uiso calc U . R 1 . .
C C71 -0.1544(2) 0.3355(8) 0.1265(3) 0.0635(18) Uani d . . . 1 . .
C C72 0.2439(2) -0.3057(7) 0.0280(3) 0.074(2) Uani d . . . 1 . .
H H72 0.2371 -0.3416 -0.012 0.089 Uiso calc U . R 1 . .
C C73 0.26299(19) -0.1939(6) 0.1456(3) 0.0670(19) Uani d . . . 1 . .
H H73 0.2701 -0.1561 0.1852 0.08 Uiso calc U . R 1 . .
C C74 0.2106(2) 0.1330(7) 0.6055(4) 0.072(2) Uani d . . . 1 . .
C C75 0.0517(2) -0.4173(8) 0.1319(5) 0.094(3) Uani d . . . 1 . .
H H75 0.0482 -0.4741 0.1657 0.113 Uiso calc U . R 1 . .
O O8 0.64638(14) 0.6830(6) 0.3119(3) 0.110(2) Uani d . . . 1 . .
C C77 0.28799(18) -0.2831(7) 0.1197(4) 0.0726(19) Uani d . . . 1 . .
H H77 0.3116 -0.3039 0.1424 0.087 Uiso calc U . R 1 . .
C C78 0.27515(17) 0.5990(7) 0.4152(3) 0.0646(18) Uani d . . . 1 . .
H H78 0.2492 0.6122 0.4099 0.078 Uiso calc U . R 1 . .
C C79 0.4475(2) 0.1332(8) 0.4988(4) 0.085(2) Uani d . . . 1 . .
H H79 0.4599 0.0886 0.5347 0.101 Uiso calc U . R 1 . .
C C80 0.21484(18) 0.2750(7) 0.5089(4) 0.0672(19) Uani d . . . 1 . .
H H80 0.1907 0.2435 0.4922 0.081 Uiso calc U . R 1 . .
C C81 0.1026(2) 0.2397(8) -0.0545(3) 0.092(2) Uani d . . . 1 . .
H H81 0.1232 0.2734 -0.0711 0.11 Uiso calc U . R 1 . .
C C82 0.0499(2) -0.3939(8) 0.0245(4) 0.090(2) Uani d . . . 1 . .
H H82 0.0455 -0.4353 -0.0148 0.108 Uiso calc U . R 1 . .
C C83 0.4386(2) 0.0539(9) 0.4478(6) 0.106(3) Uani d . . . 1 . .
H H83 0.4444 -0.0463 0.4484 0.127 Uiso calc U . R 1 . .
C C84 0.23432(19) 0.3660(7) 0.4745(3) 0.0684(18) Uani d . . . 1 . .
H H84 0.223 0.3948 0.4351 0.082 Uiso calc U . R 1 . .
C C85 0.1830(3) 0.5211(11) 0.2870(4) 0.109(3) Uani d . . . 1 . .
N N1 0.1710(2) 0.4189(8) 0.3066(4) 0.125(3) Uani d . . . 1 . .
C C87 0.67235(19) 0.9201(8) 0.2623(3) 0.101(3) Uani d . . . 1 . .
H H87A 0.6859 0.9473 0.3022 0.152 Uiso calc U . R 1 . .
H H87B 0.6749 0.9969 0.2331 0.152 Uiso calc U . R 1 . .
H H87C 0.6824 0.8295 0.2492 0.152 Uiso calc U . R 1 . .
C C88 0.2995(3) 0.0921(10) 0.3255(5) 0.109(3) Uani d . . . 1 . .
C C89 0.10855(18) 0.1603(7) 0.0004(3) 0.0696(19) Uani d . . . 1 . .
H H89 0.1331 0.1409 0.02 0.083 Uiso calc U . R 1 . .
N N2 0.3035(2) -0.0051(7) 0.2897(3) 0.118(3) Uani d . . . 1 . .
C C91 -0.2030(2) 0.5140(8) 0.1238(3) 0.112(3) Uani d . . . 1 . .
H H91A -0.2102 0.5012 0.08 0.168 Uiso calc U . R 1 . .
H H91B -0.2061 0.6158 0.1342 0.168 Uiso calc U . R 1 . .
H H91C -0.2186 0.453 0.1448 0.168 Uiso calc U . R 1 . .
C C92 0.06308(17) -0.2708(7) 0.1403(3) 0.0721(19) Uani d . . . 1 . .
H H92 0.0676 -0.2313 0.1799 0.086 Uiso calc U . R 1 . .
C C93 0.4209(2) 0.1179(9) 0.3939(5) 0.106(3) Uani d . . . 1 . .
H H93 0.4149 0.0623 0.358 0.127 Uiso calc U . R 1 . .
C C94 0.0458(2) -0.4777(8) 0.0747(6) 0.103(3) Uani d . . . 1 . .
H H94 0.0388 -0.5765 0.0695 0.124 Uiso calc U . R 1 . .
C C95 0.3613(2) -0.5662(8) 0.0440(4) 0.114(3) Uani d . . . 1 . .
H H95A 0.3508 -0.6636 0.0372 0.171 Uiso calc U . R 1 . .
H H95B 0.3847 -0.5716 0.0723 0.171 Uiso calc U . R 1 . .
H H95C 0.3656 -0.5254 0.0055 0.171 Uiso calc U . R 1 . .
C C96 0.1527(2) 0.0131(8) 0.6071(4) 0.115(3) Uani d . . . 1 . .
H H96A 0.1653 -0.0784 0.6193 0.173 Uiso calc U . R 1 . .
H H96B 0.1292 -0.0071 0.5805 0.173 Uiso calc U . R 1 . .
H H96C 0.1478 0.0647 0.6432 0.173 Uiso calc U . R 1 . .
C C98 0.1986(3) 0.6479(9) 0.2593(4) 0.144(4) Uani d . . . 1 . .
H H98A 0.2157 0.6143 0.2331 0.216 Uiso calc U . R 1 . .
H H98B 0.2119 0.7098 0.2913 0.216 Uiso calc U . R 1 . .
H H98C 0.1786 0.7033 0.2353 0.216 Uiso calc U . R 1 . .
C C97 0.2963(3) 0.2074(9) 0.3693(4) 0.171(5) Uani d . . . 1 . .
H H97A 0.3209 0.2465 0.385 0.256 Uiso calc U . R 1 . .
H H97B 0.2854 0.1679 0.4028 0.256 Uiso calc U . R 1 . .
H H97C 0.2805 0.2849 0.3494 0.256 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si2 C11 . 1.846(5) ?
Si2 C16 . 1.856(5) ?
Si2 C10 . 1.856(5) ?
Si2 C43 . 1.876(5) ?
Si1 C12 . 1.837(5) ?
Si1 C18 . 1.848(6) ?
Si1 C58 . 1.860(5) ?
Si1 C17 . 1.868(6) ?
O4 C71 . 1.337(7) ?
O4 C91 . 1.455(7) ?
N3 C6 . 1.403(6) ?
N3 C13 . 1.406(6) ?
N3 H3 . 0.86 ?
C5 C54 . 1.355(7) ?
C5 C13 . 1.417(7) ?
C5 H5 . 0.93 ?
C6 C68 . 1.396(7) ?
C6 C11 . 1.401(7) ?
O7 C56 . 1.320(7) ?
O7 C87 . 1.448(7) ?
O3 C71 . 1.200(7) ?
N4 C23 . 1.392(7) ?
N4 C25 . 1.396(7) ?
N4 H4 . 0.86 ?
C10 C47 . 1.390(7) ?
C10 C92 . 1.398(7) ?
C11 C33 . 1.408(7) ?
C12 C15 . 1.393(7) ?
C12 C23 . 1.409(7) ?
C13 C16 . 1.405(7) ?
C14 C63 . 1.390(8) ?
C14 C84 . 1.391(8) ?
C14 C22 . 1.463(8) ?
C15 C19 . 1.402(7) ?
C15 H15 . 0.93 ?
C16 C21 . 1.391(7) ?
C17 C42 . 1.393(7) ?
C17 C29 . 1.397(7) ?
C18 C32 . 1.399(7) ?
C18 C25 . 1.406(7) ?
C19 C45 . 1.389(7) ?
C19 C34 . 1.462(7) ?
C20 C73 . 1.377(7) ?
C20 C50 . 1.390(8) ?
C20 C35 . 1.482(7) ?
C21 C30 . 1.389(7) ?
C21 H21 . 0.93 ?
C22 C32 . 1.381(7) ?
C22 C78 . 1.399(7) ?
C23 C40 . 1.399(7) ?
O1 C53 . 1.184(7) ?
C25 C51 . 1.392(7) ?
C26 C44 . 1.386(7) ?
C26 C27 . 1.389(7) ?
C26 C30 . 1.452(7) ?
C27 C46 . 1.385(7) ?
C27 H27 . 0.93 ?
C28 C57 . 1.360(8) ?
C28 C80 . 1.371(8) ?
C28 C74 . 1.491(9) ?
C29 C64 . 1.362(7) ?
C29 H29 . 0.93 ?
C30 C54 . 1.380(7) ?
O2 C53 . 1.335(8) ?
O2 C95 . 1.467(7) ?
C32 H32 . 0.93 ?
C33 C35 . 1.385(7) ?
C33 H33 . 0.93 ?
C34 C67 . 1.389(7) ?
C34 C65 . 1.392(7) ?
C35 C60 . 1.398(7) ?
C36 C41 . 1.347(8) ?
C36 C81 . 1.360(8) ?
C36 H36 . 0.93 ?
O5 C74 . 1.340(8) ?
O5 C96 . 1.437(7) ?
C38 C46 . 1.369(7) ?
C38 C70 . 1.390(7) ?
C38 C71 . 1.497(8) ?
C39 C67 . 1.367(7) ?
C39 C49 . 1.387(7) ?
C39 H39 . 0.93 ?
C40 C45 . 1.374(7) ?
C40 H40 . 0.93 ?
C41 C59 . 1.381(7) ?
C41 H41 . 0.93 ?
C42 C48 . 1.389(8) ?
C42 H42 . 0.93 ?
C43 C89 . 1.377(7) ?
C43 C59 . 1.378(7) ?
C44 C70 . 1.372(7) ?
C44 H44 . 0.93 ?
C45 H45 . 0.93 ?
C46 H46 . 0.93 ?
C47 C82 . 1.373(8) ?
C47 H47 . 0.93 ?
C48 C66 . 1.361(8) ?
C48 H48 . 0.93 ?
C49 C62 . 1.371(7) ?
C49 C56 . 1.489(9) ?
C50 C72 . 1.378(8) ?
C50 H50 . 0.93 ?
C51 C78 . 1.370(8) ?
C51 H51 . 0.93 ?
O6 C74 . 1.191(8) ?
C53 C69 . 1.491(9) ?
C54 H54 . 0.93 ?
C55 C79 . 1.384(8) ?
C55 C58 . 1.388(7) ?
C55 H55 . 0.93 ?
C56 O8 . 1.217(7) ?
C57 C63 . 1.376(7) ?
C57 H57 . 0.93 ?
C58 C61 . 1.388(7) ?
C59 H59 . 0.93 ?
C60 C68 . 1.365(7) ?
C60 H60 . 0.93 ?
C61 C93 . 1.389(9) ?
C61 H61 . 0.93 ?
C62 C65 . 1.370(7) ?
C62 H62 . 0.93 ?
C63 H63 . 0.93 ?
C64 C66 . 1.358(8) ?
C64 H64 . 0.93 ?
C65 H65 . 0.93 ?
C66 H66 . 0.93 ?
C67 H67 . 0.93 ?
C68 H68 . 0.93 ?
C69 C72 . 1.366(8) ?
C69 C77 . 1.373(8) ?
C70 H70 . 0.93 ?
C72 H72 . 0.93 ?
C73 C77 . 1.399(8) ?
C73 H73 . 0.93 ?
C75 C94 . 1.354(10) ?
C75 C92 . 1.390(8) ?
C75 H75 . 0.93 ?
C77 H77 . 0.93 ?
C78 H78 . 0.93 ?
C79 C83 . 1.324(10) ?
C79 H79 . 0.93 ?
C80 C84 . 1.385(8) ?
C80 H80 . 0.93 ?
C81 C89 . 1.390(8) ?
C81 H81 . 0.93 ?
C82 C94 . 1.366(10) ?
C82 H82 . 0.93 ?
C83 C93 . 1.373(11) ?
C83 H83 . 0.93 ?
C84 H84 . 0.93 ?
C85 N1 . 1.136(9) ?
C85 C98 . 1.456(11) ?
C87 H87A . 0.96 ?
C87 H87B . 0.96 ?
C87 H87C . 0.96 ?
C88 N2 . 1.204(10) ?
C88 C97 . 1.438(11) ?
C89 H89 . 0.93 ?
C91 H91A . 0.96 ?
C91 H91B . 0.96 ?
C91 H91C . 0.96 ?
C92 H92 . 0.93 ?
C93 H93 . 0.93 ?
C94 H94 . 0.93 ?
C95 H95A . 0.96 ?
C95 H95B . 0.96 ?
C95 H95C . 0.96 ?
C96 H96A . 0.96 ?
C96 H96B . 0.96 ?
C96 H96C . 0.96 ?
C98 H98A . 0.96 ?
C98 H98B . 0.96 ?
C98 H98C . 0.96 ?
C97 H97A . 0.96 ?
C97 H97B . 0.96 ?
C97 H97C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 Si2 C16 . . 102.7(3) ?
C11 Si2 C10 . . 110.2(2) ?
C16 Si2 C10 . . 112.8(2) ?
C11 Si2 C43 . . 111.0(2) ?
C16 Si2 C43 . . 110.7(2) ?
C10 Si2 C43 . . 109.4(2) ?
C12 Si1 C18 . . 102.6(3) ?
C12 Si1 C58 . . 111.7(2) ?
C18 Si1 C58 . . 110.6(2) ?
C12 Si1 C17 . . 111.7(2) ?
C18 Si1 C17 . . 110.8(3) ?
C58 Si1 C17 . . 109.3(3) ?
C71 O4 C91 . . 116.3(5) ?
C6 N3 C13 . . 129.2(5) ?
C6 N3 H3 . . 115.4 ?
C13 N3 H3 . . 115.4 ?
C54 C5 C13 . . 122.0(6) ?
C54 C5 H5 . . 119.0 ?
C13 C5 H5 . . 119.0 ?
C68 C6 C11 . . 120.6(5) ?
C68 C6 N3 . . 117.8(5) ?
C11 C6 N3 . . 121.7(6) ?
C56 O7 C87 . . 117.3(5) ?
C23 N4 C25 . . 129.3(5) ?
C23 N4 H4 . . 115.4 ?
C25 N4 H4 . . 115.4 ?
C47 C10 C92 . . 116.2(5) ?
C47 C10 Si2 . . 123.0(4) ?
C92 C10 Si2 . . 120.6(5) ?
C6 C11 C33 . . 116.7(5) ?
C6 C11 Si2 . . 121.6(5) ?
C33 C11 Si2 . . 121.6(4) ?
C15 C12 C23 . . 116.1(5) ?
C15 C12 Si1 . . 123.3(4) ?
C23 C12 Si1 . . 120.5(5) ?
C16 C13 N3 . . 123.4(5) ?
C16 C13 C5 . . 118.5(6) ?
N3 C13 C5 . . 118.1(6) ?
C63 C14 C84 . . 116.7(6) ?
C63 C14 C22 . . 121.5(6) ?
C84 C14 C22 . . 121.8(6) ?
C12 C15 C19 . . 125.8(5) ?
C12 C15 H15 . . 117.1 ?
C19 C15 H15 . . 117.1 ?
C21 C16 C13 . . 116.5(5) ?
C21 C16 Si2 . . 123.5(4) ?
C13 C16 Si2 . . 119.7(4) ?
C42 C17 C29 . . 116.2(5) ?
C42 C17 Si1 . . 122.0(5) ?
C29 C17 Si1 . . 121.8(4) ?
C32 C18 C25 . . 116.4(5) ?
C32 C18 Si1 . . 122.1(4) ?
C25 C18 Si1 . . 121.5(5) ?
C45 C19 C15 . . 115.4(6) ?
C45 C19 C34 . . 121.5(5) ?
C15 C19 C34 . . 123.1(5) ?
C73 C20 C50 . . 117.4(6) ?
C73 C20 C35 . . 121.5(6) ?
C50 C20 C35 . . 121.2(6) ?
C30 C21 C16 . . 125.2(5) ?
C30 C21 H21 . . 117.4 ?
C16 C21 H21 . . 117.4 ?
C32 C22 C78 . . 115.8(6) ?
C32 C22 C14 . . 122.9(6) ?
C78 C22 C14 . . 121.3(6) ?
N4 C23 C40 . . 117.4(6) ?
N4 C23 C12 . . 123.3(5) ?
C40 C23 C12 . . 119.3(6) ?
C51 C25 N4 . . 118.6(6) ?
C51 C25 C18 . . 119.6(6) ?
N4 C25 C18 . . 121.8(6) ?
C44 C26 C27 . . 117.5(6) ?
C44 C26 C30 . . 121.4(5) ?
C27 C26 C30 . . 121.0(5) ?
C46 C27 C26 . . 121.2(6) ?
C46 C27 H27 . . 119.4 ?
C26 C27 H27 . . 119.4 ?
C57 C28 C80 . . 119.0(6) ?
C57 C28 C74 . . 118.6(7) ?
C80 C28 C74 . . 122.3(7) ?
C64 C29 C17 . . 121.9(5) ?
C64 C29 H29 . . 119.0 ?
C17 C29 H29 . . 119.0 ?
C54 C30 C21 . . 116.4(5) ?
C54 C30 C26 . . 121.0(5) ?
C21 C30 C26 . . 122.5(5) ?
C53 O2 C95 . . 114.7(6) ?
C22 C32 C18 . . 125.3(5) ?
C22 C32 H32 . . 117.3 ?
C18 C32 H32 . . 117.3 ?
C35 C33 C11 . . 123.9(5) ?
C35 C33 H33 . . 118.0 ?
C11 C33 H33 . . 118.0 ?
C67 C34 C65 . . 117.7(6) ?
C67 C34 C19 . . 121.9(5) ?
C65 C34 C19 . . 120.4(5) ?
C33 C35 C60 . . 116.4(5) ?
C33 C35 C20 . . 121.3(5) ?
C60 C35 C20 . . 122.3(6) ?
C41 C36 C81 . . 119.4(6) ?
C41 C36 H36 . . 120.3 ?
C81 C36 H36 . . 120.3 ?
C74 O5 C96 . . 116.0(6) ?
C46 C38 C70 . . 117.5(6) ?
C46 C38 C71 . . 121.9(6) ?
C70 C38 C71 . . 120.6(6) ?
C67 C39 C49 . . 121.4(6) ?
C67 C39 H39 . . 119.3 ?
C49 C39 H39 . . 119.3 ?
C45 C40 C23 . . 121.9(6) ?
C45 C40 H40 . . 119.1 ?
C23 C40 H40 . . 119.1 ?
C36 C41 C59 . . 119.8(6) ?
C36 C41 H41 . . 120.1 ?
C59 C41 H41 . . 120.1 ?
C48 C42 C17 . . 120.8(6) ?
C48 C42 H42 . . 119.6 ?
C17 C42 H42 . . 119.6 ?
C89 C43 C59 . . 116.5(5) ?
C89 C43 Si2 . . 122.2(5) ?
C59 C43 Si2 . . 121.3(4) ?
C70 C44 C26 . . 120.7(6) ?
C70 C44 H44 . . 119.7 ?
C26 C44 H44 . . 119.7 ?
C40 C45 C19 . . 121.4(6) ?
C40 C45 H45 . . 119.3 ?
C19 C45 H45 . . 119.3 ?
C38 C46 C27 . . 121.2(6) ?
C38 C46 H46 . . 119.4 ?
C27 C46 H46 . . 119.4 ?
C82 C47 C10 . . 122.2(6) ?
C82 C47 H47 . . 118.9 ?
C10 C47 H47 . . 118.9 ?
C66 C48 C42 . . 121.0(6) ?
C66 C48 H48 . . 119.5 ?
C42 C48 H48 . . 119.5 ?
C62 C49 C39 . . 117.8(6) ?
C62 C49 C56 . . 123.4(6) ?
C39 C49 C56 . . 118.8(6) ?
C72 C50 C20 . . 121.8(6) ?
C72 C50 H50 . . 119.1 ?
C20 C50 H50 . . 119.1 ?
C78 C51 C25 . . 121.5(6) ?
C78 C51 H51 . . 119.2 ?
C25 C51 H51 . . 119.2 ?
O1 C53 O2 . . 124.2(7) ?
O1 C53 C69 . . 124.5(8) ?
O2 C53 C69 . . 111.2(7) ?
C5 C54 C30 . . 121.3(6) ?
C5 C54 H54 . . 119.3 ?
C30 C54 H54 . . 119.3 ?
C79 C55 C58 . . 122.2(6) ?
C79 C55 H55 . . 118.9 ?
C58 C55 H55 . . 118.9 ?
O8 C56 O7 . . 122.2(7) ?
O8 C56 C49 . . 124.0(7) ?
O7 C56 C49 . . 113.7(7) ?
C28 C57 C63 . . 120.6(6) ?
C28 C57 H57 . . 119.7 ?
C63 C57 H57 . . 119.7 ?
C55 C58 C61 . . 115.1(5) ?
C55 C58 Si1 . . 124.5(4) ?
C61 C58 Si1 . . 120.3(5) ?
C43 C59 C41 . . 122.6(5) ?
C43 C59 H59 . . 118.7 ?
C41 C59 H59 . . 118.7 ?
C68 C60 C35 . . 122.2(6) ?
C68 C60 H60 . . 118.9 ?
C35 C60 H60 . . 118.9 ?
C58 C61 C93 . . 122.8(7) ?
C58 C61 H61 . . 118.6 ?
C93 C61 H61 . . 118.6 ?
C65 C62 C49 . . 121.6(6) ?
C65 C62 H62 . . 119.2 ?
C49 C62 H62 . . 119.2 ?
C57 C63 C14 . . 121.8(6) ?
C57 C63 H63 . . 119.1 ?
C14 C63 H63 . . 119.1 ?
C66 C64 C29 . . 121.1(6) ?
C66 C64 H64 . . 119.4 ?
C29 C64 H64 . . 119.4 ?
C62 C65 C34 . . 120.7(6) ?
C62 C65 H65 . . 119.7 ?
C34 C65 H65 . . 119.7 ?
C64 C66 C48 . . 119.0(6) ?
C64 C66 H66 . . 120.5 ?
C48 C66 H66 . . 120.5 ?
C39 C67 C34 . . 120.8(6) ?
C39 C67 H67 . . 119.6 ?
C34 C67 H67 . . 119.6 ?
C60 C68 C6 . . 120.1(6) ?
C60 C68 H68 . . 119.9 ?
C6 C68 H68 . . 119.9 ?
C72 C69 C77 . . 118.5(6) ?
C72 C69 C53 . . 117.4(7) ?
C77 C69 C53 . . 124.1(7) ?
C44 C70 C38 . . 121.8(6) ?
C44 C70 H70 . . 119.1 ?
C38 C70 H70 . . 119.1 ?
O3 C71 O4 . . 123.2(7) ?
O3 C71 C38 . . 124.4(6) ?
O4 C71 C38 . . 112.5(6) ?
C69 C72 C50 . . 120.6(6) ?
C69 C72 H72 . . 119.7 ?
C50 C72 H72 . . 119.7 ?
C20 C73 C77 . . 120.3(6) ?
C20 C73 H73 . . 119.8 ?
C77 C73 H73 . . 119.8 ?
O6 C74 O5 . . 124.2(7) ?
O6 C74 C28 . . 126.2(8) ?
O5 C74 C28 . . 109.7(8) ?
C94 C75 C92 . . 120.3(8) ?
C94 C75 H75 . . 119.8 ?
C92 C75 H75 . . 119.8 ?
C69 C77 C73 . . 121.3(6) ?
C69 C77 H77 . . 119.4 ?
C73 C77 H77 . . 119.4 ?
C51 C78 C22 . . 121.3(6) ?
C51 C78 H78 . . 119.3 ?
C22 C78 H78 . . 119.3 ?
C83 C79 C55 . . 120.6(8) ?
C83 C79 H79 . . 119.7 ?
C55 C79 H79 . . 119.7 ?
C28 C80 C84 . . 120.9(6) ?
C28 C80 H80 . . 119.6 ?
C84 C80 H80 . . 119.6 ?
C36 C81 C89 . . 121.0(6) ?
C36 C81 H81 . . 119.5 ?
C89 C81 H81 . . 119.5 ?
C94 C82 C47 . . 119.9(7) ?
C94 C82 H82 . . 120.1 ?
C47 C82 H82 . . 120.1 ?
C79 C83 C93 . . 120.8(8) ?
C79 C83 H83 . . 119.6 ?
C93 C83 H83 . . 119.6 ?
C80 C84 C14 . . 120.9(6) ?
C80 C84 H84 . . 119.6 ?
C14 C84 H84 . . 119.6 ?
N1 C85 C98 . . 177.3(10) ?
O7 C87 H87A . . 109.5 ?
O7 C87 H87B . . 109.5 ?
H87A C87 H87B . . 109.5 ?
O7 C87 H87C . . 109.5 ?
H87A C87 H87C . . 109.5 ?
H87B C87 H87C . . 109.5 ?
N2 C88 C97 . . 177.8(11) ?
C43 C89 C81 . . 120.7(6) ?
C43 C89 H89 . . 119.7 ?
C81 C89 H89 . . 119.7 ?
O4 C91 H91A . . 109.5 ?
O4 C91 H91B . . 109.5 ?
H91A C91 H91B . . 109.5 ?
O4 C91 H91C . . 109.5 ?
H91A C91 H91C . . 109.5 ?
H91B C91 H91C . . 109.5 ?
C75 C92 C10 . . 121.1(7) ?
C75 C92 H92 . . 119.4 ?
C10 C92 H92 . . 119.4 ?
C83 C93 C61 . . 118.5(8) ?
C83 C93 H93 . . 120.8 ?
C61 C93 H93 . . 120.8 ?
C75 C94 C82 . . 120.2(8) ?
C75 C94 H94 . . 119.9 ?
C82 C94 H94 . . 119.9 ?
O2 C95 H95A . . 109.5 ?
O2 C95 H95B . . 109.5 ?
H95A C95 H95B . . 109.5 ?
O2 C95 H95C . . 109.5 ?
H95A C95 H95C . . 109.5 ?
H95B C95 H95C . . 109.5 ?
O5 C96 H96A . . 109.5 ?
O5 C96 H96B . . 109.5 ?
H96A C96 H96B . . 109.5 ?
O5 C96 H96C . . 109.5 ?
H96A C96 H96C . . 109.5 ?
H96B C96 H96C . . 109.5 ?
C85 C98 H98A . . 109.5 ?
C85 C98 H98B . . 109.5 ?
H98A C98 H98B . . 109.5 ?
C85 C98 H98C . . 109.5 ?
H98A C98 H98C . . 109.5 ?
H98B C98 H98C . . 109.5 ?
C88 C97 H97A . . 109.5 ?
C88 C97 H97B . . 109.5 ?
H97A C97 H97B . . 109.5 ?
C88 C97 H97C . . 109.5 ?
H97A C97 H97C . . 109.5 ?
H97B C97 H97C . . 109.5 ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/n-hexane'
_exptl_crystal_preparation       Luminescent
