# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

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

data_3t
_database_code_depnum_ccdc_archive 'CCDC 1834930'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_formula_moiety         'C29 H23 N O4, C3 H8 O'
_chemical_formula_sum            'C32 H31 N O5'
_chemical_formula_weight         509.61
_chemical_absolute_configuration ad
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   10.1535(2)
_cell_length_b                   10.5316(2)
_cell_length_c                   25.5650(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2733.73(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11089
_cell_measurement_temperature    297.6(8)
_cell_measurement_theta_max      72.5330
_cell_measurement_theta_min      4.3790
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25619
_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_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2381
_exptl_crystal_description       block
_exptl_crystal_F_000             1083.4962
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24296
_diffrn_reflns_theta_full        72.8189
_diffrn_reflns_theta_max         72.82
_diffrn_reflns_theta_min         4.54
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.6(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9811
_diffrn_measured_fraction_theta_max 0.9811
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   10.00  104.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00  106.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
    -       36.4171   38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega   18.00  106.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
    -       36.4171   38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00  106.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
    -       36.4171   38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00   55.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   53.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   75.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -99.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega  -31.00   53.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   20.00  104.00   1.0000    2.0200
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   81.00  176.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega   81.00  176.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   87.00  178.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00  135.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 16 omega   87.00  178.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 17 omega   81.00  176.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 18 omega   87.00  178.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00  116.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 20 omega   90.00  175.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 21 omega   85.00  119.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
 22 omega  130.00  173.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
 23 omega   89.00  115.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   81.00  107.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00   63.00   1.0000    8.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -90.0000 25
;
_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      -0.0071047000
_diffrn_orient_matrix_UB_12      -0.0135745000
_diffrn_orient_matrix_UB_13      -0.0599403000
_diffrn_orient_matrix_UB_21      -0.1136153000
_diffrn_orient_matrix_UB_22      -0.0959826000
_diffrn_orient_matrix_UB_23      0.0058031000
_diffrn_orient_matrix_UB_31      -0.1003001000
_diffrn_orient_matrix_UB_32      0.1095344000
_diffrn_orient_matrix_UB_33      -0.0023822000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.981
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                5110
_reflns_number_total             5334
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.1429
_refine_diff_density_min         -0.2079
_refine_diff_density_rms         0.0383
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.06(16)
_refine_ls_d_res_high            0.8069
_refine_ls_d_res_low             9.7377
_refine_ls_goodness_of_fit_ref   1.0435
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.0435
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0874P)²+0.1420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1208
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00I(H00I), C00X(H00X)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C010(H01d,H01e,H01f), C011(H01a,H01b,H01c), C012(H01g,H01h,H01i)
2.d Idealised tetrahedral OH refined as rotating group:
 O001(H001), O003(H003)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
O001 O 0.60816(17) 0.43825(15) 0.27994(5) 0.0655(4) Uani 1.000000 .
H001 H 0.623(3) 0.3916(13) 0.25498(12) 0.0982(6) Uiso 1.000000 GR
O002 O 0.42604(14) 0.16067(13) 0.39712(6) 0.0645(4) Uani 1.000000 .
O003 O 0.69913(14) 0.31380(15) 0.19422(6) 0.0659(4) Uani 1.000000 .
H003 H 0.65672(18) 0.2563(15) 0.1807(11) 0.0988(6) Uiso 1.000000 GR
O004 O 0.87986(12) 0.50971(15) 0.35992(6) 0.0666(4) Uani 1.000000 .
N005 N 0.42952(15) 0.60447(16) 0.36405(6) 0.0562(4) Uani 1.000000 .
O006 O 0.5764(2) 0.26510(19) 0.62729(6) 0.0909(6) Uani 1.000000 .
C007 C 0.52732(15) 0.55174(15) 0.36680(6) 0.0417(3) Uani 1.000000 .
C008 C 0.65089(14) 0.47985(15) 0.36966(6) 0.0412(3) Uani 1.000000 .
C009 C 0.58878(14) 0.24958(15) 0.48650(6) 0.0431(3) Uani 1.000000 .
C00A C 0.70256(14) 0.51469(14) 0.46699(5) 0.0391(3) Uani 1.000000 .
C00B C 0.66842(13) 0.41816(14) 0.42522(5) 0.0378(3) Uani 1.000000 .
H00B H 0.74459(13) 0.36138(14) 0.42253(5) 0.0453(4) Uiso 1.000000 R
C00C C 0.54942(14) 0.33289(15) 0.44072(6) 0.0421(3) Uani 1.000000 .
H00C H 0.47575(14) 0.38724(15) 0.45131(6) 0.0505(4) Uiso 1.000000 R
C00D C 0.77555(15) 0.56337(16) 0.36044(6) 0.0447(3) Uani 1.000000 .
C00E C 0.61458(16) 0.60875(17) 0.48264(6) 0.0471(3) Uani 1.000000 .
H00E H 0.53109(16) 0.61232(17) 0.46776(6) 0.0565(4) Uiso 1.000000 R
C00F C 0.76526(16) 0.70379(17) 0.35546(6) 0.0464(3) Uani 1.000000 .
C00G C 0.51096(16) 0.26016(16) 0.39309(7) 0.0496(4) Uani 1.000000 .
C00H C 0.82528(16) 0.51015(17) 0.49078(7) 0.0494(4) Uani 1.000000 .
H00H H 0.88519(16) 0.44769(17) 0.48102(7) 0.0593(4) Uiso 1.000000 R
C00I C 0.64535(18) 0.37665(17) 0.32669(6) 0.0492(4) Uani 1.000000 .
H00I H 0.73326(18) 0.33978(17) 0.32224(6) 0.0590(4) Uiso 1.000000 R
C00J C 0.65696(16) 0.13679(17) 0.47835(7) 0.0498(4) Uani 1.000000 .
H00J H 0.67559(16) 0.10975(17) 0.44452(7) 0.0598(4) Uiso 1.000000 R
C00K C 0.55217(18) 0.27522(17) 0.34332(7) 0.0514(4) Uani 1.000000 .
C00L C 0.69685(19) 0.06517(19) 0.52068(9) 0.0593(4) Uani 1.000000 .
H00L H 0.74234(19) -0.01019(19) 0.51494(9) 0.0711(5) Uiso 1.000000 R
C00M C 0.6052(2) 0.2156(2) 0.57938(7) 0.0596(5) Uani 1.000000 .
C00N C 0.56272(19) 0.28688(17) 0.53695(7) 0.0520(4) Uani 1.000000 .
H00N H 0.51570(19) 0.36133(17) 0.54277(7) 0.0625(4) Uiso 1.000000 R
C00O C 0.8337(2) 0.7790(2) 0.39003(8) 0.0616(5) Uani 1.000000 .
H00O H 0.8841(2) 0.7423(2) 0.41638(8) 0.0739(6) Uiso 1.000000 R
C00P C 0.6504(2) 0.69687(18) 0.52013(7) 0.0579(4) Uani 1.000000 .
H00P H 0.5914(2) 0.76033(18) 0.52970(7) 0.0695(5) Uiso 1.000000 R
C00Q C 0.4157(2) 0.1118(2) 0.34763(10) 0.0741(6) Uani 1.000000 .
H00Q H 0.3641(2) 0.0421(2) 0.33875(10) 0.0889(8) Uiso 1.000000 R
C00R C 0.7724(2) 0.6915(2) 0.54339(7) 0.0614(5) Uani 1.000000 .
H00R H 0.7959(2) 0.7508(2) 0.56869(7) 0.0737(6) Uiso 1.000000 R
C00S C 0.6708(2) 0.1028(2) 0.57122(8) 0.0627(5) Uani 1.000000 .
H00S H 0.6971(2) 0.0529(2) 0.59937(8) 0.0752(6) Uiso 1.000000 R
C00T C 0.85952(19) 0.5974(2) 0.52880(8) 0.0609(5) Uani 1.000000 .
H00T H 0.94180(19) 0.5926(2) 0.54466(8) 0.0730(5) Uiso 1.000000 R
C00U C 0.6928(2) 0.75959(19) 0.31586(8) 0.0604(4) Uani 1.000000 .
H00U H 0.6463(2) 0.70902(19) 0.29244(8) 0.0725(5) Uiso 1.000000 R
C00V C 0.4894(2) 0.1770(2) 0.31386(9) 0.0670(6) Uani 1.000000 .
H00V H 0.4982(2) 0.1616(2) 0.27821(9) 0.0804(7) Uiso 1.000000 R
C00W C 0.6893(3) 0.8892(2) 0.31098(11) 0.0764(6) Uani 1.000000 .
H00W H 0.6418(3) 0.9265(2) 0.28391(11) 0.0917(7) Uiso 1.000000 R
C00X C 0.8371(2) 0.2860(3) 0.19036(8) 0.0718(6) Uani 1.000000 .
H00X H 0.8600(2) 0.2725(3) 0.15353(8) 0.0862(7) Uiso 1.000000 R
C00Y C 0.7559(3) 0.9637(2) 0.34614(12) 0.0800(7) Uani 1.000000 .
H00Y H 0.7523(3) 1.0516(2) 0.34318(12) 0.0960(8) Uiso 1.000000 R
C00Z C 0.8272(3) 0.9097(3) 0.38532(11) 0.0796(7) Uani 1.000000 .
H00Z H 0.8718(3) 0.9610(3) 0.40906(11) 0.0956(8) Uiso 1.000000 R
C010 C 0.9083(3) 0.4001(3) 0.21004(12) 0.0925(8) Uani 1.000000 .
H01d H 0.887(2) 0.4719(6) 0.1885(6) 0.1388(12) Uiso 1.000000 GR
H01e H 0.882(2) 0.4170(15) 0.2454(4) 0.1388(12) Uiso 1.000000 GR
H01f H 1.0015(3) 0.3849(10) 0.2089(10) 0.1388(12) Uiso 1.000000 GR
C011 C 0.6247(3) 0.2001(3) 0.67156(9) 0.0948(10) Uani 1.000000 .
H01a H 0.7185(5) 0.191(2) 0.6688(6) 0.1422(14) Uiso 1.000000 GR
H01b H 0.603(2) 0.2471(14) 0.70258(12) 0.1422(14) Uiso 1.000000 GR
H01c H 0.585(2) 0.1174(11) 0.6734(6) 0.1422(14) Uiso 1.000000 GR
C012 C 0.8678(4) 0.1689(3) 0.22044(16) 0.1146(12) Uani 1.000000 .
H01g H 0.854(3) 0.1844(10) 0.2571(2) 0.1719(18) Uiso 1.000000 GR
H01h H 0.811(2) 0.1014(9) 0.2091(9) 0.1719(18) Uiso 1.000000 GR
H01i H 0.9579(10) 0.1453(18) 0.2146(10) 0.1719(18) Uiso 1.000000 GR


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 H001 0.8200 . ?
O001 C00I 1.411(2) . ?
O002 C00G 1.361(2) . ?
O002 C00Q 1.370(3) . ?
O003 H003 0.8200 . ?
O003 C00X 1.435(3) . ?
O004 C00D 1.200(2) . ?
N005 C007 1.140(2) . ?
O006 C00M 1.363(3) . ?
O006 C011 1.411(3) . ?
C007 C008 1.4673(19) . ?
C008 C00B 1.5720(19) . ?
C008 C00D 1.559(2) . ?
C008 C00I 1.546(2) . ?
C009 C00C 1.516(2) . ?
C009 C00J 1.390(2) . ?
C009 C00N 1.374(2) . ?
C00A C00B 1.515(2) . ?
C00A C00E 1.392(2) . ?
C00A C00H 1.387(2) . ?
C00B H00B 0.9800 . ?
C00B C00C 1.557(2) . ?
C00C H00C 0.9800 . ?
C00C C00G 1.491(2) . ?
C00D C00F 1.488(2) . ?
C00E H00E 0.9300 . ?
C00E C00P 1.383(2) . ?
C00F C00O 1.376(3) . ?
C00F C00U 1.382(3) . ?
C00G C00K 1.349(3) . ?
C00H H00H 0.9300 . ?
C00H C00T 1.382(3) . ?
C00I H00I 0.9800 . ?
C00I C00K 1.489(3) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.380(3) . ?
C00K C00V 1.430(3) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.377(3) . ?
C00M C00N 1.388(3) . ?
C00M C00S 1.379(3) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.383(4) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.375(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.333(4) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.380(3) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00W 1.372(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.371(4) . ?
C00X H00X 0.9800 . ?
C00X C010 1.489(4) . ?
C00X C012 1.486(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.360(4) . ?
C00Z H00Z 0.9300 . ?
C010 H01d 0.9600 . ?
C010 H01e 0.9600 . ?
C010 H01f 0.9600 . ?
C011 H01a 0.9600 . ?
C011 H01b 0.9600 . ?
C011 H01c 0.9600 . ?
C012 H01g 0.9600 . ?
C012 H01h 0.9600 . ?
C012 H01i 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
C00I O001 H001 109.5 . . ?
C00Q O002 C00G 105.53(17) . . ?
C00X O003 H003 109.5 . . ?
C011 O006 C00M 117.4(2) . . ?
C008 C007 N005 177.99(18) . . ?
C00B C008 C007 110.80(12) . . ?
C00D C008 C007 113.30(13) . . ?
C00D C008 C00B 106.12(12) . . ?
C00I C008 C007 107.23(12) . . ?
C00I C008 C00B 110.83(12) . . ?
C00I C008 C00D 108.59(13) . . ?
C00J C009 C00C 120.66(15) . . ?
C00N C009 C00C 120.55(14) . . ?
C00N C009 C00J 118.74(15) . . ?
C00E C00A C00B 122.22(13) . . ?
C00H C00A C00B 119.43(14) . . ?
C00H C00A C00E 118.34(14) . . ?
C00A C00B C008 112.68(12) . . ?
H00B C00B C008 106.16(7) . . ?
H00B C00B C00A 106.16(7) . . ?
C00C C00B C008 112.37(12) . . ?
C00C C00B C00A 112.65(12) . . ?
C00C C00B H00B 106.16(7) . . ?
C00B C00C C009 109.01(11) . . ?
H00C C00C C009 109.02(8) . . ?
H00C C00C C00B 109.02(7) . . ?
C00G C00C C009 113.72(13) . . ?
C00G C00C C00B 106.96(13) . . ?
C00G C00C H00C 109.02(8) . . ?
C008 C00D O004 116.88(15) . . ?
C00F C00D O004 121.93(16) . . ?
C00F C00D C008 121.10(13) . . ?
H00E C00E C00A 119.74(9) . . ?
C00P C00E C00A 120.52(15) . . ?
C00P C00E H00E 119.74(11) . . ?
C00O C00F C00D 118.81(16) . . ?
C00U C00F C00D 121.51(17) . . ?
C00U C00F C00O 119.64(18) . . ?
C00C C00G O002 119.98(16) . . ?
C00K C00G O002 111.02(16) . . ?
C00K C00G C00C 128.97(16) . . ?
H00H C00H C00A 119.62(10) . . ?
C00T C00H C00A 120.75(16) . . ?
C00T C00H H00H 119.62(11) . . ?
C008 C00I O001 106.75(13) . . ?
H00I C00I O001 109.13(9) . . ?
H00I C00I C008 109.13(8) . . ?
C00K C00I O001 113.68(15) . . ?
C00K C00I C008 108.93(13) . . ?
C00K C00I H00I 109.13(8) . . ?
H00J C00J C009 120.14(10) . . ?
C00L C00J C009 119.71(17) . . ?
C00L C00J H00J 120.14(11) . . ?
C00I C00K C00G 123.44(15) . . ?
C00V C00K C00G 105.87(19) . . ?
C00V C00K C00I 130.69(18) . . ?
H00L C00L C00J 119.25(11) . . ?
C00S C00L C00J 121.49(18) . . ?
C00S C00L H00L 119.25(12) . . ?
C00N C00M O006 115.4(2) . . ?
C00S C00M O006 124.70(19) . . ?
C00S C00M C00N 119.88(18) . . ?
C00M C00N C009 121.29(17) . . ?
H00N C00N C009 119.36(10) . . ?
H00N C00N C00M 119.36(11) . . ?
H00O C00O C00F 120.23(11) . . ?
C00Z C00O C00F 119.5(2) . . ?
C00Z C00O H00O 120.23(15) . . ?
H00P C00P C00E 119.70(11) . . ?
C00R C00P C00E 120.60(17) . . ?
C00R C00P H00P 119.70(11) . . ?
H00Q C00Q O002 124.40(13) . . ?
C00V C00Q O002 111.21(18) . . ?
C00V C00Q H00Q 124.40(12) . . ?
H00R C00R C00P 120.33(11) . . ?
C00T C00R C00P 119.34(17) . . ?
C00T C00R H00R 120.33(11) . . ?
C00M C00S C00L 118.85(17) . . ?
H00S C00S C00L 120.57(12) . . ?
H00S C00S C00M 120.57(11) . . ?
C00R C00T C00H 120.42(17) . . ?
H00T C00T C00H 119.79(11) . . ?
H00T C00T C00R 119.79(11) . . ?
H00U C00U C00F 119.87(12) . . ?
C00W C00U C00F 120.3(2) . . ?
C00W C00U H00U 119.87(15) . . ?
C00Q C00V C00K 106.37(19) . . ?
H00V C00V C00K 126.82(14) . . ?
H00V C00V C00Q 126.82(12) . . ?
H00W C00W C00U 120.12(15) . . ?
C00Y C00W C00U 119.8(2) . . ?
C00Y C00W H00W 120.12(14) . . ?
H00X C00X O003 109.08(11) . . ?
C010 C00X O003 106.6(2) . . ?
C010 C00X H00X 109.08(15) . . ?
C012 C00X O003 109.7(2) . . ?
C012 C00X H00X 109.08(17) . . ?
C012 C00X C010 113.1(2) . . ?
H00Y C00Y C00W 119.79(14) . . ?
C00Z C00Y C00W 120.4(2) . . ?
C00Z C00Y H00Y 119.79(15) . . ?
C00Y C00Z C00O 120.4(2) . . ?
H00Z C00Z C00O 119.82(15) . . ?
H00Z C00Z C00Y 119.82(15) . . ?
H01d C010 C00X 109.5 . . ?
H01e C010 C00X 109.5 . . ?
H01e C010 H01d 109.5 . . ?
H01f C010 C00X 109.5 . . ?
H01f C010 H01d 109.5 . . ?
H01f C010 H01e 109.5 . . ?
H01a C011 O006 109.5 . . ?
H01b C011 O006 109.5 . . ?
H01b C011 H01a 109.5 . . ?
H01c C011 O006 109.5 . . ?
H01c C011 H01a 109.5 . . ?
H01c C011 H01b 109.5 . . ?
H01g C012 C00X 109.5 . . ?
H01h C012 C00X 109.5 . . ?
H01h C012 H01g 109.5 . . ?
H01i C012 C00X 109.5 . . ?
H01i C012 H01g 109.5 . . ?
H01i C012 H01h 109.5 . . ?


_olex2_date_sample_data_collection 2017-08-23
_olex2_submission_special_instructions 'No special instructions were received'
