# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 1529463'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
Tetraethyl?2,2'-(2-(4-(4-methoxyphenyl)quinazolin-2-yl)-1,3-phenylene)dimalonate
_chemical_name_common            3k
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H36 N2 O9'
_chemical_formula_weight         628.66

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'

_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                   8.2108(18)
_cell_length_b                   27.415(6)
_cell_length_c                   14.553(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.989(3)
_cell_angle_gamma                90
_cell_volume                     3215.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4347
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      21.80

_exptl_crystal_description       plate
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30127
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.527
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7937
_reflns_number_gt                4118
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0649P)²+0.3671P] 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         7937
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
N1 N 0.32098(19) 0.53921(5) 0.16351(11) 0.0413(4) Uani 1 1 d . . . . .
N2 N 0.17656(18) 0.58097(6) 0.02853(12) 0.0416(4) Uani 1 1 d . . . . .
O1 O 0.4982(3) 0.33171(5) 0.34125(12) 0.0883(6) Uani 1 1 d . . . . .
O2 O 0.41424(19) 0.56590(6) 0.40378(11) 0.0659(5) Uani 1 1 d . . . . .
O3 O 0.19401(19) 0.51598(6) 0.37142(11) 0.0638(4) Uani 1 1 d . . . . .
O4 O 0.0639(2) 0.61204(8) 0.43984(14) 0.0868(6) Uani 1 1 d . . . . .
O5 O -0.09379(18) 0.62918(6) 0.30072(11) 0.0664(5) Uani 1 1 d . . . . .
O6 O 0.1699(2) 0.72041(7) -0.02170(12) 0.0792(5) Uani 1 1 d . . . . .
O7 O 0.23350(18) 0.66689(6) -0.12444(11) 0.0613(4) Uani 1 1 d . . . . .
O8 O 0.56173(18) 0.72433(6) -0.02862(12) 0.0684(5) Uani 1 1 d . . . . .
O9 O 0.68284(15) 0.66406(5) 0.06281(11) 0.0577(4) Uani 1 1 d . . . . .
C1 C 0.5832(5) 0.33660(10) 0.43618(19) 0.1161(14) Uani 1 1 d . . . . .
H1B H 0.5977 0.3050 0.4649 0.174 Uiso 1 1 calc R U . . .
H1C H 0.6898 0.3513 0.4375 0.174 Uiso 1 1 calc R U . . .
H1D H 0.5192 0.3568 0.4699 0.174 Uiso 1 1 calc R U . . .
C2 C 0.4660(3) 0.37277(8) 0.28876(17) 0.0626(6) Uani 1 1 d . . . . .
C3 C 0.3553(3) 0.36759(8) 0.20505(16) 0.0587(6) Uani 1 1 d . . . . .
H3A H 0.3119 0.3370 0.1867 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3090(3) 0.40738(7) 0.14882(16) 0.0516(5) Uani 1 1 d . . . . .
H4A H 0.2319 0.4034 0.0936 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3754(2) 0.45374(7) 0.17270(15) 0.0448(5) Uani 1 1 d . . . . .
C6 C 0.4890(3) 0.45775(8) 0.25588(16) 0.0559(6) Uani 1 1 d . . . . .
H6A H 0.5351 0.4881 0.2736 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5361(3) 0.41822(8) 0.31321(17) 0.0655(7) Uani 1 1 d . . . . .
H7A H 0.6144 0.4219 0.3680 0.079 Uiso 1 1 calc R U . . .
C8 C 0.3194(2) 0.49757(7) 0.11660(14) 0.0403(5) Uani 1 1 d . . . . .
C9 C 0.2655(2) 0.49681(7) 0.01763(14) 0.0413(5) Uani 1 1 d . . . . .
C10 C 0.2904(3) 0.45830(8) -0.04291(16) 0.0529(6) Uani 1 1 d . . . . .
H10A H 0.3502 0.4309 -0.0185 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2282(3) 0.46073(9) -0.13613(17) 0.0628(6) Uani 1 1 d . . . . .
H11A H 0.2470 0.4353 -0.1750 0.075 Uiso 1 1 calc R U . . .
C12 C 0.1361(3) 0.50128(9) -0.17390(17) 0.0649(7) Uani 1 1 d . . . . .
H12A H 0.0894 0.5019 -0.2373 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1141(3) 0.53997(8) -0.11849(16) 0.0549(6) Uani 1 1 d . . . . .
H13A H 0.0536 0.5670 -0.1444 0.066 Uiso 1 1 calc R U . . .
C14 C 0.1824(2) 0.53913(7) -0.02266(14) 0.0416(5) Uani 1 1 d . . . . .
C15 C 0.2574(2) 0.57975(7) 0.11533(14) 0.0371(4) Uani 1 1 d . . . . .
C16 C 0.2885(2) 0.62684(6) 0.16720(14) 0.0381(4) Uani 1 1 d . . . . .
C17 C 0.2534(2) 0.63191(7) 0.25751(14) 0.0400(5) Uani 1 1 d . . . . .
C18 C 0.2958(2) 0.67501(7) 0.30683(15) 0.0479(5) Uani 1 1 d . . . . .
H18A H 0.2724 0.6785 0.3665 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3720(2) 0.71255(7) 0.26829(15) 0.0493(5) Uani 1 1 d . . . . .
H19A H 0.4024 0.7409 0.3025 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4029(2) 0.70804(7) 0.17916(15) 0.0469(5) Uani 1 1 d . . . . .
H20A H 0.4523 0.7338 0.1531 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3617(2) 0.66580(7) 0.12712(14) 0.0388(4) Uani 1 1 d . . . . .
C22 C 0.1635(2) 0.59183(7) 0.29957(14) 0.0422(5) Uani 1 1 d . . . . .
H22A H 0.1007 0.5726 0.2480 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0409(3) 0.61215(8) 0.35627(18) 0.0534(6) Uani 1 1 d . . . . .
C24 C -0.2246(3) 0.64883(12) 0.3462(2) 0.0889(9) Uani 1 1 d . . . . .
H24A H -0.3282 0.6498 0.3012 0.107 Uiso 1 1 calc R U . . .
H24B H -0.2398 0.6272 0.3967 0.107 Uiso 1 1 calc R U . . .
C25 C -0.1856(4) 0.69730(13) 0.3833(3) 0.1166(12) Uani 1 1 d . . . . .
H25A H -0.2740 0.7088 0.4124 0.175 Uiso 1 1 calc R U . . .
H25B H -0.0843 0.6963 0.4288 0.175 Uiso 1 1 calc R U . . .
H25C H -0.1727 0.7189 0.3333 0.175 Uiso 1 1 calc R U . . .
C26 C 0.2764(3) 0.55731(8) 0.36348(15) 0.0490(5) Uani 1 1 d . . . . .
C27 C 0.2700(4) 0.48039(10) 0.4401(2) 0.0799(8) Uani 1 1 d . . . . .
H27A H 0.3865 0.4765 0.4378 0.096 Uiso 1 1 calc R U . A 1
H27B H 0.2608 0.4909 0.5026 0.096 Uiso 1 1 calc R U . A 1
C28 C 0.1827(6) 0.43501(16) 0.4173(4) 0.106(2) Uani 0.677(6) 1 d . . P B 1
H28A H 0.2296 0.4104 0.4614 0.158 Uiso 0.677(6) 1 calc R U P B 1
H28B H 0.0677 0.4393 0.4199 0.158 Uiso 0.677(6) 1 calc R U P B 1
H28C H 0.1928 0.4251 0.3554 0.158 Uiso 0.677(6) 1 calc R U P B 1
C28A C 0.1870(12) 0.4856(4) 0.5271(7) 0.106(4) Uani 0.323(6) 1 d . . P B 2
H28D H 0.2350 0.4624 0.5740 0.159 Uiso 0.323(6) 1 calc R U P B 2
H28E H 0.2047 0.5180 0.5520 0.159 Uiso 0.323(6) 1 calc R U P B 2
H28F H 0.0701 0.4796 0.5092 0.159 Uiso 0.323(6) 1 calc R U P B 2
C29 C 0.3927(2) 0.66371(7) 0.02752(13) 0.0395(5) Uani 1 1 d . . . . .
H29A H 0.3989 0.6293 0.0099 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2521(2) 0.68734(8) -0.04031(16) 0.0486(5) Uani 1 1 d . . . . .
C31 C 0.0967(3) 0.68546(11) -0.19422(19) 0.0798(8) Uani 1 1 d . . . . .
H31A H -0.0070 0.6812 -0.1725 0.096 Uiso 1 1 calc R U . . .
H31B H 0.1123 0.7200 -0.2042 0.096 Uiso 1 1 calc R U . . .
C32 C 0.0909(5) 0.65920(14) -0.2808(2) 0.1313(15) Uani 1 1 d . . . . .
H32A H 0.0008 0.6713 -0.3271 0.197 Uiso 1 1 calc R U . . .
H32B H 0.1934 0.6637 -0.3022 0.197 Uiso 1 1 calc R U . . .
H32C H 0.0745 0.6251 -0.2706 0.197 Uiso 1 1 calc R U . . .
C33 C 0.5537(2) 0.68846(7) 0.01665(15) 0.0433(5) Uani 1 1 d . . . . .
C34 C 0.8468(3) 0.68288(9) 0.0562(2) 0.0677(7) Uani 1 1 d . . . . .
H34A H 0.8445 0.6949 -0.0068 0.081 Uiso 1 1 calc R U . . .
H34B H 0.9270 0.6565 0.0678 0.081 Uiso 1 1 calc R U . . .
C35 C 0.8998(3) 0.72252(11) 0.12349(19) 0.0809(8) Uani 1 1 d . . . . .
H35A H 1.0077 0.7338 0.1169 0.121 Uiso 1 1 calc R U . . .
H35B H 0.8220 0.7489 0.1114 0.121 Uiso 1 1 calc R U . . .
H35C H 0.9044 0.7107 0.1860 0.121 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.329(2) . ?
N1 C15 1.364(2) . ?
N2 C15 1.311(2) . ?
N2 C14 1.374(2) . ?
O1 C2 1.358(3) . ?
O1 C1 1.430(3) . ?
O2 C26 1.194(2) . ?
O3 C26 1.336(3) . ?
O3 C27 1.450(3) . ?
O4 C23 1.195(3) . ?
O5 C23 1.324(3) . ?
O5 C24 1.467(3) . ?
O6 C30 1.192(3) . ?
O7 C30 1.329(3) . ?
O7 C31 1.455(3) . ?
O8 C33 1.192(2) . ?
O9 C33 1.323(2) . ?
O9 C34 1.462(2) . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C3 1.381(3) . ?
C2 C7 1.390(3) . ?
C3 C4 1.373(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.400(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(3) . ?
C5 C8 1.476(3) . ?
C6 C7 1.377(3) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.424(3) . ?
C9 C10 1.415(3) . ?
C9 C14 1.415(3) . ?
C10 C11 1.357(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.397(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.365(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.401(3) . ?
C13 H13A 0.9300 . ?
C15 C16 1.493(3) . ?
C16 C17 1.405(3) . ?
C16 C21 1.406(3) . ?
C17 C18 1.392(3) . ?
C17 C22 1.516(3) . ?
C18 C19 1.378(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.374(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.390(3) . ?
C20 H20A 0.9300 . ?
C21 C29 1.520(3) . ?
C22 C26 1.514(3) . ?
C22 C23 1.523(3) . ?
C22 H22A 0.9800 . ?
C24 C25 1.447(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C28 1.442(5) . ?
C27 C28A 1.555(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29 C30 1.514(3) . ?
C29 C33 1.521(3) . ?
C29 H29A 0.9800 . ?
C31 C32 1.444(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C35 1.472(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
C8 N1 C15 118.08(17) . . ?
C15 N2 C14 115.96(16) . . ?
C2 O1 C1 118.19(19) . . ?
C26 O3 C27 118.16(19) . . ?
C23 O5 C24 116.9(2) . . ?
C30 O7 C31 115.69(19) . . ?
C33 O9 C34 116.55(17) . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
O1 C2 C3 115.8(2) . . ?
O1 C2 C7 124.9(2) . . ?
C3 C2 C7 119.3(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C6 C5 C4 117.04(19) . . ?
C6 C5 C8 120.37(18) . . ?
C4 C5 C8 122.44(18) . . ?
C7 C6 C5 122.1(2) . . ?
C7 C6 H6A 118.9 . . ?
C5 C6 H6A 118.9 . . ?
C6 C7 C2 119.7(2) . . ?
C6 C7 H7A 120.1 . . ?
C2 C7 H7A 120.1 . . ?
N1 C8 C9 120.19(17) . . ?
N1 C8 C5 116.34(18) . . ?
C9 C8 C5 123.47(17) . . ?
C10 C9 C14 117.98(19) . . ?
C10 C9 C8 125.94(19) . . ?
C14 C9 C8 116.07(17) . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
N2 C14 C13 118.52(18) . . ?
N2 C14 C9 121.59(18) . . ?
C13 C14 C9 119.73(19) . . ?
N2 C15 N1 126.17(17) . . ?
N2 C15 C16 118.14(16) . . ?
N1 C15 C16 115.66(16) . . ?
C17 C16 C21 119.54(17) . . ?
C17 C16 C15 120.86(16) . . ?
C21 C16 C15 119.52(17) . . ?
C18 C17 C16 119.39(18) . . ?
C18 C17 C22 120.01(18) . . ?
C16 C17 C22 120.55(17) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C20 C19 C18 119.79(19) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 121.34(19) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C20 C21 C16 119.07(19) . . ?
C20 C21 C29 118.92(17) . . ?
C16 C21 C29 121.98(16) . . ?
C26 C22 C17 114.38(16) . . ?
C26 C22 C23 106.63(17) . . ?
C17 C22 C23 112.12(17) . . ?
C26 C22 H22A 107.8 . . ?
C17 C22 H22A 107.8 . . ?
C23 C22 H22A 107.8 . . ?
O4 C23 O5 125.0(2) . . ?
O4 C23 C22 123.9(2) . . ?
O5 C23 C22 111.1(2) . . ?
C25 C24 O5 112.1(3) . . ?
C25 C24 H24A 109.2 . . ?
O5 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
O5 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 O3 124.9(2) . . ?
O2 C26 C22 126.2(2) . . ?
O3 C26 C22 108.81(18) . . ?
C28 C27 O3 107.0(3) . . ?
O3 C27 C28A 107.6(4) . . ?
C28 C27 H27A 110.3 . . ?
O3 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
O3 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C30 C29 C21 111.10(16) . . ?
C30 C29 C33 108.13(16) . . ?
C21 C29 C33 112.92(16) . . ?
C30 C29 H29A 108.2 . . ?
C21 C29 H29A 108.2 . . ?
C33 C29 H29A 108.2 . . ?
O6 C30 O7 124.0(2) . . ?
O6 C30 C29 124.9(2) . . ?
O7 C30 C29 111.09(19) . . ?
C32 C31 O7 109.1(3) . . ?
C32 C31 H31A 109.9 . . ?
O7 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
O7 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 O9 125.05(18) . . ?
O8 C33 C29 124.47(18) . . ?
O9 C33 C29 110.47(17) . . ?
O9 C34 C35 112.1(2) . . ?
O9 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
O9 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 1529457'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"Tetraethyl 2,2'-(2-(4-phenylquinazolin-2-yl)-1,3-phenylene)dimalonate"
_chemical_name_common            3a
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 N2 O8'
_chemical_formula_weight         598.63

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'

_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                   8.2171(7)
_cell_length_b                   23.4947(19)
_cell_length_c                   16.1341(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.9790(10)
_cell_angle_gamma                90
_cell_volume                     3114.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9098
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.20

_exptl_crystal_description       block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29088
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7706
_reflns_number_gt                5489
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0656P)²+0.7496P] 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         7706
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
N1 N 0.19393(15) 0.57367(5) 0.88291(7) 0.0384(3) Uani 1 1 d . . . . .
N2 N 0.29581(15) 0.48052(5) 0.85453(7) 0.0380(3) Uani 1 1 d . . . . .
O1 O 0.14417(15) 0.69766(5) 0.76383(8) 0.0583(3) Uani 1 1 d . . . . .
O2 O 0.35565(14) 0.70973(5) 0.85122(7) 0.0535(3) Uani 1 1 d . . . . .
O3 O 0.50984(17) 0.70585(5) 0.67633(9) 0.0665(4) Uani 1 1 d . . . . .
O4 O 0.63602(14) 0.62312(5) 0.70200(7) 0.0550(3) Uani 1 1 d . . . . .
O5 O -0.12140(15) 0.39431(5) 0.63612(8) 0.0596(3) Uani 1 1 d . . . . .
O6 O -0.21487(13) 0.46233(6) 0.71939(7) 0.0599(3) Uani 1 1 d . . . . .
O7 O 0.27582(16) 0.39906(5) 0.64726(9) 0.0680(4) Uani 1 1 d . . . . .
O8 O 0.17326(16) 0.35713(5) 0.75871(8) 0.0616(3) Uani 1 1 d . . . . .
C1 C 0.0775(4) 0.71204(12) 1.10539(16) 0.0912(8) Uani 1 1 d . . . . .
H1B H 0.0504 0.7445 1.1352 0.109 Uiso 1 1 calc R U . . .
C2 C -0.0046(3) 0.69884(11) 1.03406(15) 0.0845(7) Uani 1 1 d . . . . .
H2B H -0.0892 0.7222 1.0157 0.101 Uiso 1 1 calc R U . . .
C3 C 0.0361(2) 0.65117(9) 0.98847(12) 0.0634(5) Uani 1 1 d . . . . .
H3A H -0.0190 0.6435 0.9389 0.076 Uiso 1 1 calc R U . . .
C4 C 0.1580(2) 0.61474(8) 1.01596(9) 0.0508(4) Uani 1 1 d . . . . .
C5 C 0.2411(3) 0.62814(10) 1.08943(11) 0.0706(6) Uani 1 1 d . . . . .
H5A H 0.3236 0.6044 1.1094 0.085 Uiso 1 1 calc R U . . .
C6 C 0.2003(4) 0.67717(13) 1.13284(13) 0.0913(8) Uani 1 1 d . . . . .
H6A H 0.2574 0.6863 1.1813 0.110 Uiso 1 1 calc R U . . .
C7 C 0.20116(18) 0.56483(7) 0.96406(8) 0.0417(3) Uani 1 1 d . . . . .
C8 C 0.24672(18) 0.51050(7) 0.99629(8) 0.0449(4) Uani 1 1 d . . . . .
C9 C 0.2408(2) 0.49417(10) 1.08104(10) 0.0626(5) Uani 1 1 d . . . . .
H9A H 0.2004 0.5195 1.1200 0.075 Uiso 1 1 calc R U . . .
C10 C 0.2935(3) 0.44199(11) 1.10562(12) 0.0744(6) Uani 1 1 d . . . . .
H10A H 0.2908 0.4322 1.1614 0.089 Uiso 1 1 calc R U . . .
C11 C 0.3514(3) 0.40304(10) 1.04841(13) 0.0708(6) Uani 1 1 d . . . . .
H11A H 0.3900 0.3679 1.0666 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3523(2) 0.41576(8) 0.96527(11) 0.0555(4) Uani 1 1 d . . . . .
H12A H 0.3876 0.3889 0.9272 0.067 Uiso 1 1 calc R U . . .
C13 C 0.29919(18) 0.46982(7) 0.93831(9) 0.0413(3) Uani 1 1 d . . . . .
C14 C 0.23787(16) 0.53027(6) 0.83205(8) 0.0328(3) Uani 1 1 d . . . . .
C15 C 0.21418(15) 0.54187(5) 0.74148(7) 0.0305(3) Uani 1 1 d . . . . .
C16 C 0.27361(16) 0.59246(6) 0.70682(8) 0.0324(3) Uani 1 1 d . . . . .
C17 C 0.24107(18) 0.60452(6) 0.62379(8) 0.0395(3) Uani 1 1 d . . . . .
H17A H 0.2784 0.6384 0.6011 0.047 Uiso 1 1 calc R U . . .
C18 C 0.15434(19) 0.56698(6) 0.57482(8) 0.0421(3) Uani 1 1 d . . . . .
H18A H 0.1328 0.5756 0.5194 0.051 Uiso 1 1 calc R U . . .
C19 C 0.09943(18) 0.51661(6) 0.60793(8) 0.0401(3) Uani 1 1 d . . . . .
H19A H 0.0428 0.4911 0.5742 0.048 Uiso 1 1 calc R U . . .
C20 C 0.12726(16) 0.50323(6) 0.69110(8) 0.0322(3) Uani 1 1 d . . . . .
C21 C 0.37499(17) 0.63423(6) 0.75767(8) 0.0345(3) Uani 1 1 d . . . . .
H21A H 0.4231 0.6138 0.8050 0.041 Uiso 1 1 calc R U . . .
C22 C 0.27432(19) 0.68338(6) 0.79044(9) 0.0412(3) Uani 1 1 d . . . . .
C23 C 0.2823(3) 0.76188(8) 0.88201(13) 0.0683(5) Uani 1 1 d . . . . .
H23A H 0.1747 0.7540 0.9030 0.082 Uiso 1 1 calc R U . . .
H23B H 0.2719 0.7895 0.8376 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3883(4) 0.78457(11) 0.94905(16) 0.0980(8) Uani 1 1 d . . . . .
H24A H 0.3420 0.8190 0.9702 0.147 Uiso 1 1 calc R U . . .
H24B H 0.3974 0.7570 0.9928 0.147 Uiso 1 1 calc R U . . .
H24C H 0.4943 0.7924 0.9277 0.147 Uiso 1 1 calc R U . . .
C25 C 0.51258(19) 0.65947(6) 0.70707(9) 0.0412(3) Uani 1 1 d . . . . .
C26 C 0.7804(2) 0.64169(11) 0.65683(13) 0.0724(6) Uani 1 1 d . . . . .
H26A H 0.8727 0.6184 0.6737 0.087 Uiso 1 1 calc R U . . .
H26B H 0.8051 0.6808 0.6715 0.087 Uiso 1 1 calc R U . . .
C27 C 0.7571(3) 0.63750(12) 0.56573(14) 0.0880(7) Uani 1 1 d . . . . .
H27A H 0.8541 0.6500 0.5388 0.132 Uiso 1 1 calc R U . . .
H27B H 0.7348 0.5987 0.5508 0.132 Uiso 1 1 calc R U . . .
H27C H 0.6672 0.6611 0.5486 0.132 Uiso 1 1 calc R U . . .
C28 C 0.06645(16) 0.44646(6) 0.72348(8) 0.0350(3) Uani 1 1 d . . . . .
H28A H 0.0571 0.4492 0.7838 0.042 Uiso 1 1 calc R U . . .
C29 C -0.09924(18) 0.43060(6) 0.68717(8) 0.0382(3) Uani 1 1 d . . . . .
C30 C -0.3819(2) 0.45146(10) 0.69028(12) 0.0672(5) Uani 1 1 d . . . . .
H30A H -0.4573 0.4626 0.7330 0.081 Uiso 1 1 calc R U . . .
H30B H -0.3958 0.4110 0.6802 0.081 Uiso 1 1 calc R U . . .
C31 C -0.4202(2) 0.48328(9) 0.61330(14) 0.0703(5) Uani 1 1 d . . . . .
H31A H -0.5301 0.4753 0.5958 0.105 Uiso 1 1 calc R U . . .
H31B H -0.4084 0.5233 0.6234 0.105 Uiso 1 1 calc R U . . .
H31C H -0.3470 0.4719 0.5707 0.105 Uiso 1 1 calc R U . . .
C32 C 0.18527(19) 0.39895(6) 0.70415(10) 0.0441(3) Uani 1 1 d . . . . .
C33 C 0.2765(3) 0.30765(8) 0.74530(15) 0.0744(6) Uani 1 1 d . . . . .
H33A H 0.2890 0.2867 0.7968 0.089 Uiso 1 1 calc R U . . .
H33B H 0.3835 0.3202 0.7286 0.089 Uiso 1 1 calc R U . . .
C34 C 0.2061(3) 0.26952(9) 0.68040(16) 0.0770(6) Uani 1 1 d . . . . .
H34A H 0.2765 0.2374 0.6730 0.115 Uiso 1 1 calc R U . . .
H34B H 0.1009 0.2565 0.6972 0.115 Uiso 1 1 calc R U . . .
H34C H 0.1953 0.2900 0.6291 0.115 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.3260(17) . ?
N1 C14 1.3615(17) . ?
N2 C14 1.3109(18) . ?
N2 C13 1.3747(18) . ?
O1 C22 1.1938(19) . ?
O2 C22 1.3299(18) . ?
O2 C23 1.456(2) . ?
O3 C25 1.1974(18) . ?
O4 C25 1.3295(19) . ?
O4 C26 1.469(2) . ?
O5 C29 1.1972(17) . ?
O6 C29 1.3213(18) . ?
O6 C30 1.466(2) . ?
O7 C32 1.1914(19) . ?
O8 C32 1.3240(19) . ?
O8 C33 1.457(2) . ?
C1 C2 1.360(4) . ?
C1 C6 1.368(4) . ?
C1 H1B 0.9300 . ?
C2 C3 1.384(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.394(2) . ?
C4 C7 1.487(2) . ?
C5 C6 1.392(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.426(2) . ?
C8 C13 1.410(2) . ?
C8 C9 1.422(2) . ?
C9 C10 1.357(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.390(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.374(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.409(2) . ?
C12 H12A 0.9300 . ?
C14 C15 1.4961(17) . ?
C15 C16 1.4047(18) . ?
C15 C20 1.4053(18) . ?
C16 C17 1.3907(18) . ?
C16 C21 1.5188(18) . ?
C17 C18 1.375(2) . ?
C17 H17A 0.9300 . ?
C18 C19 1.378(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.3933(18) . ?
C19 H19A 0.9300 . ?
C20 C28 1.5201(18) . ?
C21 C22 1.521(2) . ?
C21 C25 1.526(2) . ?
C21 H21A 0.9800 . ?
C23 C24 1.476(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 C27 1.482(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C32 1.519(2) . ?
C28 C29 1.519(2) . ?
C28 H28A 0.9800 . ?
C30 C31 1.479(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C34 1.488(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
C7 N1 C14 118.02(13) . . ?
C14 N2 C13 115.87(12) . . ?
C22 O2 C23 115.95(14) . . ?
C25 O4 C26 117.60(14) . . ?
C29 O6 C30 116.83(14) . . ?
C32 O8 C33 116.30(15) . . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 H1B 120.3 . . ?
C6 C1 H1B 120.3 . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2B 119.6 . . ?
C3 C2 H2B 119.6 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C5 118.30(17) . . ?
C3 C4 C7 119.03(15) . . ?
C5 C4 C7 122.58(18) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C1 C6 C5 121.0(2) . . ?
C1 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
N1 C7 C8 120.49(13) . . ?
N1 C7 C4 115.16(14) . . ?
C8 C7 C4 124.34(13) . . ?
C13 C8 C9 118.09(16) . . ?
C13 C8 C7 116.51(12) . . ?
C9 C8 C7 125.40(16) . . ?
C10 C9 C8 120.59(19) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 120.79(17) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 120.84(19) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 119.37(19) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
N2 C13 C12 117.99(15) . . ?
N2 C13 C8 121.80(14) . . ?
C12 C13 C8 120.18(14) . . ?
N2 C14 N1 126.86(12) . . ?
N2 C14 C15 118.25(12) . . ?
N1 C14 C15 114.89(11) . . ?
C16 C15 C20 119.55(11) . . ?
C16 C15 C14 120.17(11) . . ?
C20 C15 C14 120.24(11) . . ?
C17 C16 C15 119.56(12) . . ?
C17 C16 C21 118.90(12) . . ?
C15 C16 C21 121.53(11) . . ?
C18 C17 C16 120.80(13) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 119.88(12) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C18 C19 C20 121.18(13) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C19 C20 C15 119.00(12) . . ?
C19 C20 C28 118.65(12) . . ?
C15 C20 C28 122.34(11) . . ?
C16 C21 C22 112.46(12) . . ?
C16 C21 C25 111.51(11) . . ?
C22 C21 C25 107.66(11) . . ?
C16 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
C25 C21 H21A 108.4 . . ?
O1 C22 O2 124.76(14) . . ?
O1 C22 C21 125.28(13) . . ?
O2 C22 C21 109.90(13) . . ?
O2 C23 C24 108.16(19) . . ?
O2 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O2 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 O4 124.61(15) . . ?
O3 C25 C21 124.51(14) . . ?
O4 C25 C21 110.88(12) . . ?
O4 C26 C27 112.35(18) . . ?
O4 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
O4 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C28 C29 108.39(11) . . ?
C32 C28 C20 110.98(11) . . ?
C29 C28 C20 112.35(11) . . ?
C32 C28 H28A 108.3 . . ?
C29 C28 H28A 108.3 . . ?
C20 C28 H28A 108.3 . . ?
O5 C29 O6 124.79(14) . . ?
O5 C29 C28 124.38(14) . . ?
O6 C29 C28 110.83(12) . . ?
O6 C30 C31 111.44(16) . . ?
O6 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
O6 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 O8 124.64(15) . . ?
O7 C32 C28 124.66(14) . . ?
O8 C32 C28 110.69(13) . . ?
O8 C33 C34 111.37(17) . . ?
O8 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
O8 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.053

