# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_zxg-p86-9-7
_database_code_depnum_ccdc_archive 'CCDC 1488221'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2016-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 N2 O3'
_chemical_formula_sum            'C25 H18 N2 O3'
_chemical_formula_weight         394.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   16.4068(5)
_cell_length_b                   10.5359(3)
_cell_length_c                   11.4391(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.265(3)
_cell_angle_gamma                90
_cell_volume                     1945.73(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4178
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0870
_cell_measurement_theta_min      3.9620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10331
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.062
_diffrn_reflns_theta_max         67.062
_diffrn_reflns_theta_min         5.013
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00  103.00   1.0000    4.8400
omega____ theta____ kappa____ phi______ frames
    -       35.8740   77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00   63.00   1.0000    4.8400
omega____ theta____ kappa____ phi______ frames
    -       35.8740  -77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    4.8400
omega____ theta____ kappa____ phi______ frames
    -       35.8740  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00  105.00   1.0000    4.8400
omega____ theta____ kappa____ phi______ frames
    -       35.8740   38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   75.00   1.0000    4.8400
omega____ theta____ kappa____ phi______ frames
    -       35.8740  -99.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   75.00   1.0000    4.8400
omega____ theta____ kappa____ phi______ frames
    -       35.8740  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00  109.00   1.0000   19.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega   70.00  178.00   1.0000   19.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 108

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000   19.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000   19.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   91.00  176.00   1.0000   19.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  109.00   1.0000   19.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000   19.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00  135.00   1.0000   19.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00  135.00   1.0000   19.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 16 omega    9.00  103.00   1.0000    4.8400
omega____ theta____ kappa____ phi______ frames
    -       35.8740   77.0000  -60.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0857993000
_diffrn_orient_matrix_UB_12      0.0514838000
_diffrn_orient_matrix_UB_13      0.0131788000
_diffrn_orient_matrix_UB_21      -0.0384816000
_diffrn_orient_matrix_UB_22      -0.1311153000
_diffrn_orient_matrix_UB_23      -0.0340252000
_diffrn_orient_matrix_UB_31      0.0162766000
_diffrn_orient_matrix_UB_32      -0.0389916000
_diffrn_orient_matrix_UB_33      0.1319583000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2933
_reflns_number_total             3479
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1140P)²+0.1700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00C)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00F(H00F), C00H(H00H), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T)
2.c Idealised Me refined as rotating group:
 C00U(H00D,H00E,H00G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O001 O 0.36280(8) 0.44367(14) 0.73238(12) 0.0661(4) Uani 1 1 d . . . . .
O002 O 0.13872(8) 0.57288(15) 0.33635(12) 0.0693(4) Uani 1 1 d . . . . .
O003 O 0.38961(9) 0.74978(14) 0.32274(13) 0.0703(4) Uani 1 1 d . . . . .
N004 N 0.26306(9) 0.66343(14) 0.33141(12) 0.0537(4) Uani 1 1 d . . . . .
N005 N 0.37612(8) 0.62400(13) 0.47963(12) 0.0517(4) Uani 1 1 d . . . . .
C006 C 0.24708(10) 0.52435(15) 0.49662(14) 0.0485(4) Uani 1 1 d . . . . .
C007 C 0.19301(10) 0.44314(15) 0.55587(14) 0.0489(4) Uani 1 1 d . . . . .
C008 C 0.21038(10) 0.58630(16) 0.38415(15) 0.0523(4) Uani 1 1 d . . . . .
C009 C 0.32784(10) 0.54720(15) 0.53958(15) 0.0485(4) Uani 1 1 d . . . . .
C00A C 0.38282(10) 0.50805(16) 0.65472(15) 0.0516(4) Uani 1 1 d . . . . .
C00B C 0.11748(10) 0.48872(17) 0.57870(14) 0.0522(4) Uani 1 1 d . . . . .
H00B H 0.1002 0.5700 0.5542 0.063 Uiso 1 1 calc R . . . .
C00C C 0.34668(11) 0.68450(16) 0.37404(15) 0.0543(4) Uani 1 1 d . . . . .
C00D C 0.45757(10) 0.63706(16) 0.54781(16) 0.0537(4) Uani 1 1 d . . . . .
C00E C 0.46293(10) 0.56804(17) 0.65139(16) 0.0547(4) Uani 1 1 d . . . . .
C00F C 0.06839(10) 0.41472(18) 0.63696(16) 0.0579(4) Uani 1 1 d . . . . .
H00F H 0.0185 0.4472 0.6516 0.070 Uiso 1 1 calc R . . . .
C00G C 0.22560(13) 0.72971(18) 0.22057(16) 0.0601(4) Uani 1 1 d . . . . .
H00A H 0.2573 0.8059 0.2121 0.072 Uiso 1 1 calc R . . . .
H00C H 0.1697 0.7554 0.2263 0.072 Uiso 1 1 calc R . . . .
C00H C 0.21555(11) 0.31896(17) 0.59004(17) 0.0589(4) Uani 1 1 d . . . . .
H00H H 0.2648 0.2854 0.5738 0.071 Uiso 1 1 calc R . . . .
C00I C 0.22304(12) 0.64801(18) 0.11183(16) 0.0597(5) Uani 1 1 d . . . . .
C00J C 0.09173(11) 0.29257(19) 0.67432(18) 0.0636(5) Uani 1 1 d . . . . .
C00K C 0.16559(12) 0.24586(18) 0.6475(2) 0.0663(5) Uani 1 1 d . . . . .
H00K H 0.1815 0.1632 0.6690 0.080 Uiso 1 1 calc R . . . .
C00L C 0.29610(14) 0.6113(2) 0.07539(17) 0.0662(5) Uani 1 1 d . . . . .
H00L H 0.3467 0.6382 0.1182 0.079 Uiso 1 1 calc R . . . .
C00M C 0.52455(12) 0.70603(18) 0.5226(2) 0.0659(5) Uani 1 1 d . . . . .
H00M H 0.5214 0.7524 0.4528 0.079 Uiso 1 1 calc R . . . .
C00N C 0.53564(12) 0.5643(2) 0.7343(2) 0.0665(5) Uani 1 1 d . . . . .
H00N H 0.5391 0.5173 0.8038 0.080 Uiso 1 1 calc R . . . .
C00O C 0.59671(13) 0.7020(2) 0.6077(2) 0.0753(6) Uani 1 1 d . . . . .
H00O H 0.6426 0.7480 0.5944 0.090 Uiso 1 1 calc R . . . .
C00P C 0.14912(15) 0.6078(2) 0.04641(19) 0.0775(6) Uani 1 1 d . . . . .
H00P H 0.0996 0.6310 0.0692 0.093 Uiso 1 1 calc R . . . .
C00Q C 0.29428(16) 0.5351(2) -0.02386(19) 0.0767(6) Uani 1 1 d . . . . .
H00Q H 0.3436 0.5103 -0.0465 0.092 Uiso 1 1 calc R . . . .
C00R C 0.60259(12) 0.6320(2) 0.7110(2) 0.0745(6) Uani 1 1 d . . . . .
H00R H 0.6521 0.6307 0.7651 0.089 Uiso 1 1 calc R . . . .
C00S C 0.22071(18) 0.4965(2) -0.08828(19) 0.0822(7) Uani 1 1 d . . . . .
H00S H 0.2196 0.4462 -0.1553 0.099 Uiso 1 1 calc R . . . .
C00T C 0.14795(18) 0.5324(3) -0.0537(2) 0.0911(7) Uani 1 1 d . . . . .
H00T H 0.0976 0.5061 -0.0976 0.109 Uiso 1 1 calc R . . . .
C00U C 0.03985(16) 0.2138(3) 0.7436(3) 0.0962(8) Uani 1 1 d . . . . .
H00D H 0.0569 0.2298 0.8270 0.144 Uiso 1 1 calc GR . . . .
H00E H 0.0471 0.1254 0.7278 0.144 Uiso 1 1 calc GR . . . .
H00G H -0.0174 0.2362 0.7201 0.144 Uiso 1 1 calc GR . . . .


_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
O001 C00A 1.209(2) . ?
O002 C008 1.213(2) . ?
O003 C00C 1.209(2) . ?
N004 C008 1.399(2) . ?
N004 C00C 1.390(2) . ?
N004 C00G 1.482(2) . ?
N005 C009 1.395(2) . ?
N005 C00C 1.375(2) . ?
N005 C00D 1.429(2) . ?
C006 C007 1.481(2) . ?
C006 C008 1.472(2) . ?
C006 C009 1.350(2) . ?
C007 C00B 1.396(2) . ?
C007 C00H 1.396(2) . ?
C009 C00A 1.515(2) . ?
C00A C00E 1.465(2) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.375(2) . ?
C00D C00E 1.380(3) . ?
C00D C00M 1.390(2) . ?
C00E C00N 1.386(3) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.388(3) . ?
C00G H00A 0.9700 . ?
C00G H00C 0.9700 . ?
C00G C00I 1.507(3) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.375(3) . ?
C00I C00L 1.392(3) . ?
C00I C00P 1.374(3) . ?
C00J C00K 1.392(3) . ?
C00J C00U 1.511(3) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.386(3) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.392(3) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.375(3) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.382(4) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.390(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.359(4) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.376(4) . ?
C00T H00T 0.9300 . ?
C00U H00D 0.9600 . ?
C00U H00E 0.9600 . ?
C00U H00G 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
C008 N004 C00G 116.68(15) . . ?
C00C N004 C008 126.06(14) . . ?
C00C N004 C00G 117.26(15) . . ?
C009 N005 C00D 110.20(14) . . ?
C00C N005 C009 124.01(14) . . ?
C00C N005 C00D 125.65(14) . . ?
C008 C006 C007 118.11(14) . . ?
C009 C006 C007 124.44(15) . . ?
C009 C006 C008 117.44(15) . . ?
C00B C007 C006 120.73(15) . . ?
C00H C007 C006 121.28(15) . . ?
C00H C007 C00B 117.99(15) . . ?
O002 C008 N004 119.79(16) . . ?
O002 C008 C006 123.69(15) . . ?
N004 C008 C006 116.52(14) . . ?
N005 C009 C00A 106.44(13) . . ?
C006 C009 N005 122.07(15) . . ?
C006 C009 C00A 131.41(15) . . ?
O001 C00A C009 126.45(15) . . ?
O001 C00A C00E 128.59(16) . . ?
C00E C00A C009 104.94(14) . . ?
C007 C00B H00B 119.6 . . ?
C00F C00B C007 120.77(16) . . ?
C00F C00B H00B 119.6 . . ?
O003 C00C N004 123.02(17) . . ?
O003 C00C N005 123.12(17) . . ?
N005 C00C N004 113.86(14) . . ?
C00E C00D N005 109.17(14) . . ?
C00E C00D C00M 121.45(18) . . ?
C00M C00D N005 129.38(18) . . ?
C00D C00E C00A 109.24(15) . . ?
C00D C00E C00N 121.20(18) . . ?
C00N C00E C00A 129.56(18) . . ?
C00B C00F H00F 119.3 . . ?
C00B C00F C00J 121.43(16) . . ?
C00J C00F H00F 119.3 . . ?
N004 C00G H00A 109.1 . . ?
N004 C00G H00C 109.1 . . ?
N004 C00G C00I 112.55(14) . . ?
H00A C00G H00C 107.8 . . ?
C00I C00G H00A 109.1 . . ?
C00I C00G H00C 109.1 . . ?
C007 C00H H00H 119.7 . . ?
C00K C00H C007 120.54(17) . . ?
C00K C00H H00H 119.7 . . ?
C00L C00I C00G 120.46(18) . . ?
C00P C00I C00G 121.20(18) . . ?
C00P C00I C00L 118.34(19) . . ?
C00F C00J C00K 117.59(16) . . ?
C00F C00J C00U 121.36(19) . . ?
C00K C00J C00U 121.04(19) . . ?
C00H C00K C00J 121.61(17) . . ?
C00H C00K H00K 119.2 . . ?
C00J C00K H00K 119.2 . . ?
C00I C00L H00L 119.6 . . ?
C00Q C00L C00I 120.8(2) . . ?
C00Q C00L H00L 119.6 . . ?
C00D C00M H00M 121.8 . . ?
C00D C00M C00O 116.4(2) . . ?
C00O C00M H00M 121.8 . . ?
C00E C00N H00N 120.9 . . ?
C00R C00N C00E 118.2(2) . . ?
C00R C00N H00N 120.9 . . ?
C00M C00O H00O 118.8 . . ?
C00R C00O C00M 122.34(19) . . ?
C00R C00O H00O 118.8 . . ?
C00I C00P H00P 119.8 . . ?
C00I C00P C00T 120.4(2) . . ?
C00T C00P H00P 119.8 . . ?
C00L C00Q H00Q 119.9 . . ?
C00S C00Q C00L 120.3(2) . . ?
C00S C00Q H00Q 119.9 . . ?
C00N C00R C00O 120.42(19) . . ?
C00N C00R H00R 119.8 . . ?
C00O C00R H00R 119.8 . . ?
C00Q C00S H00S 120.2 . . ?
C00Q C00S C00T 119.6(2) . . ?
C00T C00S H00S 120.2 . . ?
C00P C00T H00T 119.7 . . ?
C00S C00T C00P 120.6(2) . . ?
C00S C00T H00T 119.7 . . ?
C00J C00U H00D 109.5 . . ?
C00J C00U H00E 109.5 . . ?
C00J C00U H00G 109.5 . . ?
H00D C00U H00E 109.5 . . ?
H00D C00U H00G 109.5 . . ?
H00E C00U H00G 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00A C00E C00D -177.60(17) . . . . ?
O001 C00A C00E C00N 1.4(3) . . . . ?
N004 C00G C00I C00L -66.5(2) . . . . ?
N004 C00G C00I C00P 113.4(2) . . . . ?
N005 C009 C00A O001 178.04(16) . . . . ?
N005 C009 C00A C00E -0.37(16) . . . . ?
N005 C00D C00E C00A -0.87(18) . . . . ?
N005 C00D C00E C00N -179.93(15) . . . . ?
N005 C00D C00M C00O 179.22(17) . . . . ?
C006 C007 C00B C00F -178.01(15) . . . . ?
C006 C007 C00H C00K 178.43(17) . . . . ?
C006 C009 C00A O001 1.3(3) . . . . ?
C006 C009 C00A C00E -177.12(17) . . . . ?
C007 C006 C008 O002 -1.3(2) . . . . ?
C007 C006 C008 N004 179.30(14) . . . . ?
C007 C006 C009 N005 179.60(15) . . . . ?
C007 C006 C009 C00A -4.1(3) . . . . ?
C007 C00B C00F C00J -0.4(3) . . . . ?
C007 C00H C00K C00J -0.5(3) . . . . ?
C008 N004 C00C O003 178.01(16) . . . . ?
C008 N004 C00C N005 -1.8(2) . . . . ?
C008 N004 C00G C00I -84.68(19) . . . . ?
C008 C006 C007 C00B -51.9(2) . . . . ?
C008 C006 C007 C00H 127.80(18) . . . . ?
C008 C006 C009 N005 -1.4(2) . . . . ?
C008 C006 C009 C00A 174.92(15) . . . . ?
C009 N005 C00C O003 -179.29(16) . . . . ?
C009 N005 C00C N004 0.5(2) . . . . ?
C009 N005 C00D C00E 0.63(18) . . . . ?
C009 N005 C00D C00M -178.95(17) . . . . ?
C009 C006 C007 C00B 127.11(18) . . . . ?
C009 C006 C007 C00H -53.2(2) . . . . ?
C009 C006 C008 O002 179.68(17) . . . . ?
C009 C006 C008 N004 0.2(2) . . . . ?
C009 C00A C00E C00D 0.76(18) . . . . ?
C009 C00A C00E C00N 179.72(17) . . . . ?
C00A C00E C00N C00R -178.51(18) . . . . ?
C00B C007 C00H C00K -1.9(3) . . . . ?
C00B C00F C00J C00K -1.9(3) . . . . ?
C00B C00F C00J C00U 176.9(2) . . . . ?
C00C N004 C008 O002 -178.02(17) . . . . ?
C00C N004 C008 C006 1.4(2) . . . . ?
C00C N004 C00G C00I 96.00(19) . . . . ?
C00C N005 C009 C006 1.1(2) . . . . ?
C00C N005 C009 C00A -176.06(14) . . . . ?
C00C N005 C00D C00E 176.48(15) . . . . ?
C00C N005 C00D C00M -3.1(3) . . . . ?
C00D N005 C009 C006 176.99(14) . . . . ?
C00D N005 C009 C00A -0.14(17) . . . . ?
C00D N005 C00C O003 5.4(3) . . . . ?
C00D N005 C00C N004 -174.78(14) . . . . ?
C00D C00E C00N C00R 0.3(3) . . . . ?
C00D C00M C00O C00R 0.9(3) . . . . ?
C00E C00D C00M C00O -0.3(3) . . . . ?
C00E C00N C00R C00O 0.3(3) . . . . ?
C00F C00J C00K C00H 2.4(3) . . . . ?
C00G N004 C008 O002 2.7(2) . . . . ?
C00G N004 C008 C006 -177.81(14) . . . . ?
C00G N004 C00C O003 -2.7(3) . . . . ?
C00G N004 C00C N005 177.46(14) . . . . ?
C00G C00I C00L C00Q 179.36(18) . . . . ?
C00G C00I C00P C00T 180.0(2) . . . . ?
C00H C007 C00B C00F 2.3(2) . . . . ?
C00I C00L C00Q C00S 0.9(3) . . . . ?
C00I C00P C00T C00S 0.4(4) . . . . ?
C00L C00I C00P C00T -0.1(3) . . . . ?
C00L C00Q C00S C00T -0.7(4) . . . . ?
C00M C00D C00E C00A 178.75(15) . . . . ?
C00M C00D C00E C00N -0.3(3) . . . . ?
C00M C00O C00R C00N -0.9(3) . . . . ?
C00P C00I C00L C00Q -0.5(3) . . . . ?
C00Q C00S C00T C00P 0.0(4) . . . . ?
C00U C00J C00K C00H -176.5(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-03-01
_olex2_submission_special_instructions 'No special instructions were received'
