# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_fxm-kyl-9c-boc-2
_database_code_depnum_ccdc_archive 'CCDC 1411858'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_audit_creation_date             2015-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 N O6'
_chemical_formula_sum            'C24 H23 N O6'
_chemical_formula_weight         421.43
_chemical_absolute_configuration rmad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.51320(10)
_cell_length_b                   9.68370(10)
_cell_length_c                   10.80560(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.3470(10)
_cell_angle_gamma                90
_cell_volume                     1098.206(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12537
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.6950
_cell_measurement_theta_min      4.5730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21649
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.686
_diffrn_reflns_theta_min         4.098
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        2.0000   36.0000  126.8295 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -38.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000  130.0000  -44.3546 32

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  9 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
 11 omega    4.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   90.0000  136.5377 28

#__ type_ start__ end____ width___ exp.time_
 12 omega    7.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   85.0000  118.0698 29

#__ type_ start__ end____ width___ exp.time_
 13 omega    5.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   88.0000    9.6228 28

#__ type_ start__ end____ width___ exp.time_
 14 omega   11.00   38.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   84.0000   46.5190 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   12.00   40.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   83.0000 -124.9151 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   82.0000  -74.4725 29

#__ type_ start__ end____ width___ exp.time_
 17 omega   24.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   75.0000    0.0039 93

#__ type_ start__ end____ width___ exp.time_
 18 omega   28.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000  162.8734 93

#__ type_ start__ end____ width___ exp.time_
 19 omega   28.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000  109.5090 93

#__ type_ start__ end____ width___ exp.time_
 20 omega   31.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -62.7127 95

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   64.0000   68.8260 87

#__ type_ start__ end____ width___ exp.time_
 22 omega   31.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   29.0849 95

#__ type_ start__ end____ width___ exp.time_
 23 omega   32.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -34.6370 93

#__ type_ start__ end____ width___ exp.time_
 24 omega   33.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000 -160.4908 92

#__ type_ start__ end____ width___ exp.time_
 25 omega   31.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -128.8754 95

#__ type_ start__ end____ width___ exp.time_
 26 omega   81.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 27 omega   90.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 28 omega   81.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 31 omega   81.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 32 omega   90.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 33 omega   90.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 34 omega   90.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 35 omega   39.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 36 omega   90.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 37 omega   39.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 39 omega   90.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 42 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 44 omega   81.00  159.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 45 omega   90.00  166.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
 46 omega   39.00   82.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
 47 omega   91.00  132.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 48 omega   39.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 49 omega   82.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 50 omega  125.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 51 omega   72.00  134.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
 52 omega   90.00  133.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
 53 omega  140.00  168.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 54 omega   81.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 55 omega   42.00   67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 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      0.1203670000
_diffrn_orient_matrix_UB_12      -0.0139628000
_diffrn_orient_matrix_UB_13      0.0874575000
_diffrn_orient_matrix_UB_21      -0.0686263000
_diffrn_orient_matrix_UB_22      0.0743375000
_diffrn_orient_matrix_UB_23      0.1030734000
_diffrn_orient_matrix_UB_31      -0.0484499000
_diffrn_orient_matrix_UB_32      -0.1399887000
_diffrn_orient_matrix_UB_33      0.0460102000
_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         0.820
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                4111
_reflns_number_total             4188
_reflns_odcompleteness_completeness 100.00
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 1787 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4188
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.025
_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)+(0.0940P)²+0.0830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00D(0.057) H00E(0.057) H00I(0.078) H00J(0.07) H00L(0.081)
 H00M(0.089) H00N(0.089) H00O(0.121) H00P(0.1) H00A(0.17) H00B(0.17) H00C(0.17)
 H00F(0.155) H00G(0.155) H00H(0.155) H00K(0.152) H00Q(0.152) H00R(0.152)
 H00T(0.126) H00U(0.139) H00S(0.199) H00V(0.199) H00W(0.199)
 Fixed X: H00D(0.3992) H00E(0.3413) H00I(0.1333) H00J(0.177) H00L(0.0446)
 H00M(0.0693) H00N(0.0229) H00O(-0.0981) H00P(0.296) H00A(0.8395) H00B(0.8188)
 H00C(0.9255) H00F(0.5122) H00G(0.4661) H00H(0.3666) H00K(0.5577) H00Q(0.5842)
 H00R(0.6262) H00T(-0.0652) H00U(0.1266) H00S(0.2571) H00V(0.3588) H00W(0.3065)
 Fixed Y: H00D(0.1588) H00E(0.4249) H00I(0.3913) H00J(0.0943) H00L(0.0373)
 H00M(0.4164) H00N(0.1836) H00O(0.3226) H00P(0.1131) H00A(0.2591) H00B(0.1167)
 H00C(0.2174) H00F(0.7207) H00G(0.8734) H00H(0.7527) H00K(0.8401) H00Q(0.9334)
 H00R(0.7781) H00T(0.1295) H00U(0.0221) H00S(0.8849) H00V(0.9898) H00W(0.8733)
 Fixed Z: H00D(0.4565) H00E(0.5559) H00I(0.0055) H00J(0.3464) H00L(0.1735)
 H00M(0.5145) H00N(0.0075) H00O(0.6177) H00P(0.65) H00A(0.2408) H00B(0.3056)
 H00C(0.3582) H00F(-0.0709) H00G(-0.0914) H00H(-0.0938) H00K(0.2298)
 H00Q(0.1156) H00R(0.1173) H00T(0.7403) H00U(0.7485) H00S(0.0592) H00V(0.1145)
 H00W(0.1985)
;
_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 0.4296(2) 0.5631(2) 0.36565(19) 0.0669(5) Uani 1 1 d . . . . .
N002 N 0.29925(17) 0.4845(2) 0.19847(18) 0.0468(4) Uani 1 1 d . . . . .
O003 O 0.5884(2) 0.3924(2) 0.5444(2) 0.0686(5) Uani 1 1 d . . . . .
O004 O 0.41311(19) 0.6641(2) 0.13648(19) 0.0646(5) Uani 1 1 d . . . . .
O005 O 0.2265(2) 0.6145(3) 0.0343(2) 0.0876(9) Uani 1 1 d . . . . .
O006 O 0.5999(3) 0.1387(3) 0.3214(2) 0.0808(7) Uani 1 1 d . . . . .
C007 C 0.3615(2) 0.4765(3) 0.3175(2) 0.0468(5) Uani 1 1 d . . . . .
O008 O 0.7509(2) 0.2760(4) 0.3982(3) 0.1061(11) Uani 1 1 d . . . . .
C009 C 0.3069(2) 0.5949(3) 0.1140(2) 0.0514(5) Uani 1 1 d . . . . .
C00A C 0.23031(19) 0.2792(3) 0.2797(2) 0.0462(5) Uani 1 1 d . . . . .
C00B C 0.3202(2) 0.3440(3) 0.3729(2) 0.0452(5) Uani 1 1 d . . . . .
C00C C 0.5477(2) 0.3052(3) 0.4743(2) 0.0500(5) Uani 1 1 d . . . . .
C00D C 0.4123(2) 0.2590(3) 0.4586(2) 0.0472(5) Uani 1 1 d . . . . .
H00D H 0.3992 0.1588 0.4565 0.057 Uiso 1 1 calc R . . . .
C00E C 0.3104(2) 0.3406(3) 0.5140(2) 0.0477(5) Uani 1 1 d . . . . .
H00E H 0.3413 0.4249 0.5559 0.057 Uiso 1 1 calc R . . . .
C00F C 0.2011(3) 0.2748(3) 0.5727(2) 0.0558(6) Uani 1 1 d . . . . .
C00G C 0.6348(3) 0.2303(3) 0.3875(2) 0.0567(6) Uani 1 1 d . . . . .
C00H C 0.2185(2) 0.3669(3) 0.1776(2) 0.0489(5) Uani 1 1 d . . . . .
C00I C 0.1413(3) 0.3328(4) 0.0737(3) 0.0648(7) Uani 1 1 d . . . . .
H00I H 0.1333 0.3913 0.0055 0.078 Uiso 1 1 calc R . . . .
C00J C 0.1674(2) 0.1542(3) 0.2793(3) 0.0583(6) Uani 1 1 d . . . . .
H00J H 0.1770 0.0943 0.3464 0.070 Uiso 1 1 calc R . . . .
C00K C 0.4342(3) 0.8016(3) 0.0802(2) 0.0619(7) Uani 1 1 d . . . . .
C00L C 0.0890(3) 0.1204(4) 0.1753(3) 0.0677(8) Uani 1 1 d . . . . .
H00L H 0.0446 0.0373 0.1735 0.081 Uiso 1 1 calc R . . . .
C00M C 0.0820(3) 0.3374(4) 0.5626(3) 0.0744(8) Uani 1 1 d . . . . .
H00M H 0.0693 0.4164 0.5145 0.089 Uiso 1 1 calc R . . . .
C00N C 0.0763(3) 0.2083(4) 0.0755(3) 0.0740(9) Uani 1 1 d . . . . .
H00N H 0.0229 0.1836 0.0075 0.089 Uiso 1 1 calc R . . . .
C00O C -0.0181(4) 0.2814(7) 0.6247(5) 0.1009(16) Uani 1 1 d . . . . .
H00O H -0.0981 0.3226 0.6177 0.121 Uiso 1 1 calc R . . . .
C00P C 0.2170(4) 0.1566(4) 0.6429(4) 0.0835(10) Uani 1 1 d . . . . .
H00P H 0.2960 0.1131 0.6500 0.100 Uiso 1 1 calc R . . . .
C00Q C 0.8414(4) 0.2118(7) 0.3189(5) 0.1132(18) Uani 1 1 d . . . . .
H00A H 0.8395 0.2591 0.2408 0.170 Uiso 1 1 calc GR . . . .
H00B H 0.8188 0.1167 0.3056 0.170 Uiso 1 1 calc GR . . . .
H00C H 0.9255 0.2174 0.3582 0.170 Uiso 1 1 calc GR . . . .
C00R C 0.4458(5) 0.7857(6) -0.0562(3) 0.1036(16) Uani 1 1 d . . . . .
H00F H 0.5122 0.7207 -0.0709 0.155 Uiso 1 1 calc GR . . . .
H00G H 0.4661 0.8734 -0.0914 0.155 Uiso 1 1 calc GR . . . .
H00H H 0.3666 0.7527 -0.0938 0.155 Uiso 1 1 calc GR . . . .
C00S C 0.5623(5) 0.8420(6) 0.1413(4) 0.1012(14) Uani 1 1 d . . . . .
H00K H 0.5577 0.8401 0.2298 0.152 Uiso 1 1 calc GR . . . .
H00Q H 0.5842 0.9334 0.1156 0.152 Uiso 1 1 calc GR . . . .
H00R H 0.6262 0.7781 0.1173 0.152 Uiso 1 1 calc GR . . . .
C00T C 0.0009(5) 0.1651(6) 0.6964(5) 0.1046(16) Uani 1 1 d . . . . .
H00T H -0.0652 0.1295 0.7403 0.126 Uiso 1 1 calc R . . . .
C00U C 0.1154(6) 0.1030(6) 0.7028(6) 0.1159(18) Uani 1 1 d . . . . .
H00U H 0.1266 0.0221 0.7485 0.139 Uiso 1 1 calc R . . . .
C00V C 0.3298(7) 0.8958(6) 0.1163(8) 0.133(2) Uani 1 1 d . . . . .
H00S H 0.2571 0.8849 0.0592 0.199 Uiso 1 1 calc GR . . . .
H00V H 0.3588 0.9898 0.1145 0.199 Uiso 1 1 calc GR . . . .
H00W H 0.3065 0.8733 0.1985 0.199 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 C007 1.201(3) . ?
N002 C007 1.410(3) . ?
N002 C009 1.411(3) . ?
N002 C00H 1.431(3) . ?
O003 C00C 1.197(3) . ?
O004 C009 1.313(3) . ?
O004 C00K 1.486(4) . ?
O005 C009 1.187(3) . ?
O006 C00G 1.184(4) . ?
C007 C00B 1.491(3) . ?
O008 C00G 1.296(4) . ?
O008 C00Q 1.456(5) . ?
C00A C00B 1.480(3) . ?
C00A C00H 1.392(4) . ?
C00A C00J 1.379(4) . ?
C00B C00D 1.539(3) . ?
C00B C00E 1.534(3) . ?
C00C C00D 1.492(3) . ?
C00C C00G 1.531(4) . ?
C00D H00D 0.9800 . ?
C00D C00E 1.485(3) . ?
C00E H00E 0.9800 . ?
C00E C00F 1.488(3) . ?
C00F C00M 1.390(5) . ?
C00F C00P 1.378(5) . ?
C00H C00I 1.386(3) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.387(5) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.393(4) . ?
C00K C00R 1.493(4) . ?
C00K C00S 1.517(5) . ?
C00K C00V 1.497(6) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.374(6) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.392(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00T 1.375(8) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.382(6) . ?
C00Q H00A 0.9600 . ?
C00Q H00B 0.9600 . ?
C00Q H00C 0.9600 . ?
C00R H00F 0.9600 . ?
C00R H00G 0.9600 . ?
C00R H00H 0.9600 . ?
C00S H00K 0.9600 . ?
C00S H00Q 0.9600 . ?
C00S H00R 0.9600 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.344(8) . ?
C00U H00U 0.9300 . ?
C00V H00S 0.9600 . ?
C00V H00V 0.9600 . ?
C00V H00W 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
C007 N002 C009 126.2(2) . . ?
C007 N002 C00H 109.81(19) . . ?
C009 N002 C00H 123.9(2) . . ?
C009 O004 C00K 121.8(2) . . ?
O001 C007 N002 126.1(2) . . ?
O001 C007 C00B 127.3(2) . . ?
N002 C007 C00B 106.48(19) . . ?
C00G O008 C00Q 116.5(3) . . ?
O004 C009 N002 110.3(2) . . ?
O005 C009 N002 121.7(3) . . ?
O005 C009 O004 127.9(3) . . ?
C00H C00A C00B 107.7(2) . . ?
C00J C00A C00B 131.4(3) . . ?
C00J C00A C00H 120.8(2) . . ?
C007 C00B C00D 120.93(19) . . ?
C007 C00B C00E 117.1(2) . . ?
C00A C00B C007 106.3(2) . . ?
C00A C00B C00D 122.5(2) . . ?
C00A C00B C00E 126.1(2) . . ?
C00E C00B C00D 57.81(15) . . ?
O003 C00C C00D 125.9(2) . . ?
O003 C00C C00G 121.2(2) . . ?
C00D C00C C00G 112.9(2) . . ?
C00B C00D H00D 115.6 . . ?
C00C C00D C00B 118.1(2) . . ?
C00C C00D H00D 115.6 . . ?
C00E C00D C00B 60.92(15) . . ?
C00E C00D C00C 120.1(2) . . ?
C00E C00D H00D 115.6 . . ?
C00B C00E H00E 113.7 . . ?
C00D C00E C00B 61.28(15) . . ?
C00D C00E H00E 113.7 . . ?
C00D C00E C00F 122.5(2) . . ?
C00F C00E C00B 122.1(2) . . ?
C00F C00E H00E 113.7 . . ?
C00M C00F C00E 119.6(3) . . ?
C00P C00F C00E 121.2(3) . . ?
C00P C00F C00M 119.1(3) . . ?
O006 C00G O008 124.5(3) . . ?
O006 C00G C00C 123.3(3) . . ?
O008 C00G C00C 112.1(3) . . ?
C00A C00H N002 109.64(19) . . ?
C00I C00H N002 129.2(3) . . ?
C00I C00H C00A 121.2(3) . . ?
C00H C00I H00I 121.3 . . ?
C00H C00I C00N 117.5(3) . . ?
C00N C00I H00I 121.3 . . ?
C00A C00J H00J 121.0 . . ?
C00A C00J C00L 118.1(3) . . ?
C00L C00J H00J 121.0 . . ?
O004 C00K C00R 109.5(3) . . ?
O004 C00K C00S 101.7(3) . . ?
O004 C00K C00V 108.1(3) . . ?
C00R C00K C00S 109.5(3) . . ?
C00R C00K C00V 115.1(5) . . ?
C00V C00K C00S 112.0(5) . . ?
C00J C00L H00L 119.6 . . ?
C00N C00L C00J 120.9(3) . . ?
C00N C00L H00L 119.6 . . ?
C00F C00M H00M 120.2 . . ?
C00F C00M C00O 119.7(4) . . ?
C00O C00M H00M 120.2 . . ?
C00I C00N H00N 119.2 . . ?
C00L C00N C00I 121.6(3) . . ?
C00L C00N H00N 119.2 . . ?
C00M C00O H00O 119.9 . . ?
C00T C00O C00M 120.2(4) . . ?
C00T C00O H00O 119.9 . . ?
C00F C00P H00P 120.1 . . ?
C00F C00P C00U 119.8(4) . . ?
C00U C00P H00P 120.1 . . ?
O008 C00Q H00A 109.5 . . ?
O008 C00Q H00B 109.5 . . ?
O008 C00Q H00C 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00C 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
C00K C00R H00F 109.5 . . ?
C00K C00R H00G 109.5 . . ?
C00K C00R H00H 109.5 . . ?
H00F C00R H00G 109.5 . . ?
H00F C00R H00H 109.5 . . ?
H00G C00R H00H 109.5 . . ?
C00K C00S H00K 109.5 . . ?
C00K C00S H00Q 109.5 . . ?
C00K C00S H00R 109.5 . . ?
H00K C00S H00Q 109.5 . . ?
H00K C00S H00R 109.5 . . ?
H00Q C00S H00R 109.5 . . ?
C00O C00T H00T 120.2 . . ?
C00U C00T C00O 119.7(4) . . ?
C00U C00T H00T 120.2 . . ?
C00P C00U H00U 119.2 . . ?
C00T C00U C00P 121.5(5) . . ?
C00T C00U H00U 119.2 . . ?
C00K C00V H00S 109.5 . . ?
C00K C00V H00V 109.5 . . ?
C00K C00V H00W 109.5 . . ?
H00S C00V H00V 109.5 . . ?
H00S C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fxm-slq-kyl
_database_code_depnum_ccdc_archive 'CCDC 1412691'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_audit_creation_date             2015-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 N O6'
_chemical_formula_sum            'C24 H23 N O6'
_chemical_formula_weight         421.43
_chemical_absolute_configuration rmad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.6941(2)
_cell_length_b                   8.9260(4)
_cell_length_c                   18.2322(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.895(3)
_cell_angle_gamma                90
_cell_volume                     1088.01(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7197
_cell_measurement_temperature    170
_cell_measurement_theta_max      72.6240
_cell_measurement_theta_min      4.8530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10840
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.011
_diffrn_reflns_theta_max         67.011
_diffrn_reflns_theta_min         5.520
_diffrn_ambient_temperature      170
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671   38.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671 -125.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega    7.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671   19.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671 -125.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671  -77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega    9.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 10 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671  -38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671  -38.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
 12 omega    9.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1671   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 13 omega   81.00  176.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  176.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega   90.00  157.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 67

#__ type_ start__ end____ width___ exp.time_
 17 omega   91.00  117.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega  114.00  140.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   96.00  122.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   90.00  117.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   93.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega  127.00  175.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
 23 omega   88.00  114.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   87.00  129.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
 25 omega   81.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   90.00  117.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   91.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 28 omega   45.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   87.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 31 omega   82.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   99.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 33 omega  117.00  174.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
 34 omega   91.00  116.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega  148.00  176.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 36 omega   39.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
 37 omega   42.00   87.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   93.00  166.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
 40 omega   94.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 41 omega   41.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 90
;
_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      0.0224207000
_diffrn_orient_matrix_UB_12      0.0240220000
_diffrn_orient_matrix_UB_13      -0.0828544000
_diffrn_orient_matrix_UB_21      -0.2157984000
_diffrn_orient_matrix_UB_22      0.0599827000
_diffrn_orient_matrix_UB_23      -0.0076640000
_diffrn_orient_matrix_UB_31      0.0775657000
_diffrn_orient_matrix_UB_32      0.1600517000
_diffrn_orient_matrix_UB_33      0.0153300000
_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         0.752
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                3549
_reflns_number_total             3620
_reflns_odcompleteness_completeness 99.90
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 1484 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1543P)²+0.1251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1827
_refine_special_details          ?
_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
2.a Ternary CH refined with riding coordinates:
 C008(H008), C00D(H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00R(H00R)
2.c Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00C), C00T(H00E,H00H,H00I), C00U(H00K,H00P,H00S), C00V(H00T,
 H00U,H00V)
;
_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 0.4412(4) 0.1258(4) 0.13029(15) 0.0271(7) Uani 1 1 d . . . . .
O002 O -0.0009(4) 0.7266(3) 0.30159(15) 0.0241(7) Uani 1 1 d . . . . .
O003 O 0.2214(4) 0.4884(4) 0.34134(15) 0.0266(7) Uani 1 1 d . . . . .
O004 O 0.1526(5) 0.8839(4) 0.22538(17) 0.0325(8) Uani 1 1 d . . . . .
O005 O 0.0736(4) 0.0569(4) 0.08175(14) 0.0293(7) Uani 1 1 d . . . . .
N006 N 0.2518(4) 0.6400(4) 0.23821(17) 0.0204(7) Uani 1 1 d . . . . .
O007 O -0.0461(4) 0.2080(5) 0.16731(18) 0.0381(9) Uani 1 1 d . . . . .
C008 C 0.5328(5) 0.2822(4) 0.2711(2) 0.0199(8) Uani 1 1 d . . . . .
H008 H 0.6426 0.2510 0.2392 0.024 Uiso 1 1 calc R . . . .
C009 C 0.3065(5) 0.1640(4) 0.1675(2) 0.0199(8) Uani 1 1 d . . . . .
C00A C 0.1325(6) 0.7641(5) 0.2540(2) 0.0214(8) Uani 1 1 d . . . . .
C00B C 0.2827(5) 0.5112(4) 0.2818(2) 0.0189(8) Uani 1 1 d . . . . .
C00C C 0.0871(6) 0.1452(5) 0.1391(2) 0.0215(8) Uani 1 1 d . . . . .
C00D C 0.3324(5) 0.2425(5) 0.23919(19) 0.0197(8) Uani 1 1 d . . . . .
H00D H 0.2289 0.2202 0.2754 0.024 Uiso 1 1 calc R . . . .
C00E C 0.5905(6) 0.2681(4) 0.3513(2) 0.0204(8) Uani 1 1 d . . . . .
C00F C 0.5795(5) 0.4560(5) 0.1149(2) 0.0227(8) Uani 1 1 d . . . . .
H00F H 0.6475 0.3626 0.1143 0.027 Uiso 1 1 calc R . . . .
C00G C 0.7606(6) 0.3413(5) 0.3783(2) 0.0263(9) Uani 1 1 d . . . . .
H00G H 0.8314 0.4053 0.3471 0.032 Uiso 1 1 calc R . . . .
C00H C 0.3617(5) 0.6296(4) 0.1730(2) 0.0200(8) Uani 1 1 d . . . . .
C00I C 0.4058(5) 0.4072(5) 0.2374(2) 0.0202(8) Uani 1 1 d . . . . .
C00J C 0.3817(6) 0.7340(5) 0.1177(2) 0.0233(8) Uani 1 1 d . . . . .
H00J H 0.3149 0.8278 0.1184 0.028 Uiso 1 1 calc R . . . .
C00K C 0.4552(5) 0.4924(5) 0.17159(19) 0.0199(8) Uani 1 1 d . . . . .
C00L C 0.5033(5) 0.6959(5) 0.06113(19) 0.0234(9) Uani 1 1 d . . . . .
H00L H 0.5197 0.7655 0.0225 0.028 Uiso 1 1 calc R . . . .
C00M C 0.4879(5) 0.1759(5) 0.3975(2) 0.0246(8) Uani 1 1 d . . . . .
H00M H 0.3695 0.1267 0.3796 0.029 Uiso 1 1 calc R . . . .
C00N C 0.8291(7) 0.3219(5) 0.4512(2) 0.0300(9) Uani 1 1 d . . . . .
H00N H 0.9456 0.3731 0.4697 0.036 Uiso 1 1 calc R . . . .
C00O C 0.6002(6) 0.5609(5) 0.0594(2) 0.0254(9) Uani 1 1 d . . . . .
H00O H 0.6825 0.5387 0.0199 0.030 Uiso 1 1 calc R . . . .
C00P C -0.1453(5) 0.8410(5) 0.3266(2) 0.0233(8) Uani 1 1 d . . . . .
C00Q C 0.5567(6) 0.1551(6) 0.4700(2) 0.0292(9) Uani 1 1 d . . . . .
H00Q H 0.4865 0.0906 0.5012 0.035 Uiso 1 1 calc R . . . .
C00R C 0.7274(7) 0.2281(6) 0.4966(2) 0.0310(9) Uani 1 1 d . . . . .
H00R H 0.7747 0.2137 0.5461 0.037 Uiso 1 1 calc R . . . .
C00S C -0.0328(6) 0.9716(5) 0.3624(2) 0.0247(8) Uani 1 1 d . . . . .
H00A H 0.0757 0.9336 0.3954 0.037 Uiso 1 1 calc GR . . . .
H00B H -0.1247 1.0316 0.3905 0.037 Uiso 1 1 calc GR . . . .
H00C H 0.0234 1.0341 0.3243 0.037 Uiso 1 1 calc GR . . . .
C00T C -0.2821(6) 0.8882(6) 0.2623(3) 0.0318(10) Uani 1 1 d . . . . .
H00E H -0.2089 0.9536 0.2298 0.048 Uiso 1 1 calc GR . . . .
H00H H -0.3971 0.9425 0.2803 0.048 Uiso 1 1 calc GR . . . .
H00I H -0.3289 0.7993 0.2350 0.048 Uiso 1 1 calc GR . . . .
C00U C -0.2570(7) 0.7552(6) 0.3826(3) 0.0349(11) Uani 1 1 d . . . . .
H00K H -0.3195 0.6667 0.3593 0.052 Uiso 1 1 calc GR . . . .
H00P H -0.3606 0.8193 0.4020 0.052 Uiso 1 1 calc GR . . . .
H00S H -0.1636 0.7235 0.4227 0.052 Uiso 1 1 calc GR . . . .
C00V C -0.1275(7) 0.0290(9) 0.0521(3) 0.0548(17) Uani 1 1 d . . . . .
H00T H -0.1234 -0.0432 0.0117 0.082 Uiso 1 1 calc GR . . . .
H00U H -0.1868 0.1230 0.0337 0.082 Uiso 1 1 calc GR . . . .
H00V H -0.2086 -0.0117 0.0907 0.082 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 C009 1.205(5) . ?
O002 C00A 1.319(5) . ?
O002 C00P 1.494(4) . ?
O003 C00B 1.198(5) . ?
O004 C00A 1.201(5) . ?
O005 C00C 1.309(5) . ?
O005 C00V 1.447(5) . ?
N006 C00A 1.404(5) . ?
N006 C00B 1.406(5) . ?
N006 C00H 1.433(5) . ?
O007 C00C 1.192(5) . ?
C008 H008 1.0000 . ?
C008 C00D 1.478(5) . ?
C008 C00E 1.498(5) . ?
C008 C00I 1.514(5) . ?
C009 C00C 1.541(5) . ?
C009 C00D 1.485(5) . ?
C00B C00I 1.504(5) . ?
C00D H00D 1.0000 . ?
C00D C00I 1.551(6) . ?
C00E C00G 1.383(6) . ?
C00E C00M 1.385(6) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.398(5) . ?
C00F C00O 1.391(6) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.395(6) . ?
C00H C00J 1.384(6) . ?
C00H C00K 1.376(6) . ?
C00I C00K 1.473(5) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.388(5) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.370(6) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.389(6) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.380(7) . ?
C00O H00O 0.9500 . ?
C00P C00S 1.517(6) . ?
C00P C00T 1.512(6) . ?
C00P C00U 1.504(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.382(7) . ?
C00R H00R 0.9500 . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S H00C 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00H 0.9800 . ?
C00T H00I 0.9800 . ?
C00U H00K 0.9800 . ?
C00U H00P 0.9800 . ?
C00U H00S 0.9800 . ?
C00V H00T 0.9800 . ?
C00V H00U 0.9800 . ?
C00V H00V 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A O002 C00P 119.8(3) . . ?
C00C O005 C00V 115.3(3) . . ?
C00A N006 C00B 126.7(3) . . ?
C00A N006 C00H 122.9(3) . . ?
C00B N006 C00H 110.4(3) . . ?
C00D C008 H008 112.5 . . ?
C00D C008 C00E 123.2(3) . . ?
C00D C008 C00I 62.4(3) . . ?
C00E C008 H008 112.5 . . ?
C00E C008 C00I 124.7(3) . . ?
C00I C008 H008 112.5 . . ?
O001 C009 C00C 120.5(3) . . ?
O001 C009 C00D 124.9(3) . . ?
C00D C009 C00C 114.5(3) . . ?
O002 C00A N006 110.2(3) . . ?
O004 C00A O002 127.3(4) . . ?
O004 C00A N006 122.4(4) . . ?
O003 C00B N006 127.1(3) . . ?
O003 C00B C00I 127.2(4) . . ?
N006 C00B C00I 105.7(3) . . ?
O005 C00C C009 111.1(3) . . ?
O007 C00C O005 127.2(4) . . ?
O007 C00C C009 121.6(4) . . ?
C008 C00D C009 121.5(3) . . ?
C008 C00D H00D 115.6 . . ?
C008 C00D C00I 59.9(2) . . ?
C009 C00D H00D 115.6 . . ?
C009 C00D C00I 116.9(3) . . ?
C00I C00D H00D 115.6 . . ?
C00G C00E C008 118.4(3) . . ?
C00G C00E C00M 119.2(4) . . ?
C00M C00E C008 122.2(4) . . ?
C00K C00F H00F 121.1 . . ?
C00O C00F H00F 121.1 . . ?
C00O C00F C00K 117.8(4) . . ?
C00E C00G H00G 119.8 . . ?
C00E C00G C00N 120.4(4) . . ?
C00N C00G H00G 119.8 . . ?
C00J C00H N006 129.3(4) . . ?
C00K C00H N006 109.0(3) . . ?
C00K C00H C00J 121.7(4) . . ?
C008 C00I C00D 57.7(2) . . ?
C00B C00I C008 123.3(3) . . ?
C00B C00I C00D 113.0(3) . . ?
C00K C00I C008 124.5(3) . . ?
C00K C00I C00B 105.7(3) . . ?
C00K C00I C00D 126.2(3) . . ?
C00H C00J H00J 121.4 . . ?
C00H C00J C00L 117.2(4) . . ?
C00L C00J H00J 121.4 . . ?
C00F C00K C00I 130.5(4) . . ?
C00H C00K C00F 120.6(4) . . ?
C00H C00K C00I 108.9(3) . . ?
C00J C00L H00L 119.0 . . ?
C00O C00L C00J 121.9(4) . . ?
C00O C00L H00L 119.0 . . ?
C00E C00M H00M 119.7 . . ?
C00E C00M C00Q 120.5(4) . . ?
C00Q C00M H00M 119.7 . . ?
C00G C00N H00N 120.1 . . ?
C00R C00N C00G 119.9(4) . . ?
C00R C00N H00N 120.1 . . ?
C00F C00O H00O 119.6 . . ?
C00L C00O C00F 120.7(3) . . ?
C00L C00O H00O 119.6 . . ?
O002 C00P C00S 110.0(3) . . ?
O002 C00P C00T 109.2(3) . . ?
O002 C00P C00U 102.2(3) . . ?
C00T C00P C00S 112.8(3) . . ?
C00U C00P C00S 110.7(3) . . ?
C00U C00P C00T 111.5(3) . . ?
C00M C00Q H00Q 120.0 . . ?
C00R C00Q C00M 120.0(4) . . ?
C00R C00Q H00Q 120.0 . . ?
C00N C00R C00Q 120.0(4) . . ?
C00N C00R H00R 120.0 . . ?
C00Q C00R H00R 120.0 . . ?
C00P C00S H00A 109.5 . . ?
C00P C00S H00B 109.5 . . ?
C00P C00S H00C 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C00P C00T H00E 109.5 . . ?
C00P C00T H00H 109.5 . . ?
C00P C00T H00I 109.5 . . ?
H00E C00T H00H 109.5 . . ?
H00E C00T H00I 109.5 . . ?
H00H C00T H00I 109.5 . . ?
C00P C00U H00K 109.5 . . ?
C00P C00U H00P 109.5 . . ?
C00P C00U H00S 109.5 . . ?
H00K C00U H00P 109.5 . . ?
H00K C00U H00S 109.5 . . ?
H00P C00U H00S 109.5 . . ?
O005 C00V H00T 109.5 . . ?
O005 C00V H00U 109.5 . . ?
O005 C00V H00V 109.5 . . ?
H00T C00V H00U 109.5 . . ?
H00T C00V H00V 109.5 . . ?
H00U C00V H00V 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 C009 C00C O005 14.1(5) . . . . ?
O001 C009 C00C O007 -164.7(4) . . . . ?
O001 C009 C00D C008 0.6(6) . . . . ?
O001 C009 C00D C00I 70.2(5) . . . . ?
O003 C00B C00I C008 -22.8(6) . . . . ?
O003 C00B C00I C00D 42.6(5) . . . . ?
O003 C00B C00I C00K -175.5(4) . . . . ?
N006 C00B C00I C008 158.1(3) . . . . ?
N006 C00B C00I C00D -136.5(3) . . . . ?
N006 C00B C00I C00K 5.4(4) . . . . ?
N006 C00H C00J C00L 178.2(3) . . . . ?
N006 C00H C00K C00F -177.4(3) . . . . ?
N006 C00H C00K C00I 0.5(4) . . . . ?
C008 C00D C00I C00B -115.9(3) . . . . ?
C008 C00D C00I C00K 111.6(4) . . . . ?
C008 C00E C00G C00N -174.9(4) . . . . ?
C008 C00E C00M C00Q 174.0(4) . . . . ?
C008 C00I C00K C00F 21.7(6) . . . . ?
C008 C00I C00K C00H -155.9(3) . . . . ?
C009 C00D C00I C008 -112.6(4) . . . . ?
C009 C00D C00I C00B 131.5(3) . . . . ?
C009 C00D C00I C00K -1.0(5) . . . . ?
C00A O002 C00P C00S -58.9(4) . . . . ?
C00A O002 C00P C00T 65.4(4) . . . . ?
C00A O002 C00P C00U -176.5(3) . . . . ?
C00A N006 C00B O003 -4.1(6) . . . . ?
C00A N006 C00B C00I 175.0(3) . . . . ?
C00A N006 C00H C00J 3.5(6) . . . . ?
C00A N006 C00H C00K -177.1(3) . . . . ?
C00B N006 C00A O002 -21.5(5) . . . . ?
C00B N006 C00A O004 160.2(4) . . . . ?
C00B N006 C00H C00J -176.2(4) . . . . ?
C00B N006 C00H C00K 3.2(4) . . . . ?
C00B C00I C00K C00F 174.0(3) . . . . ?
C00B C00I C00K C00H -3.6(4) . . . . ?
C00C C009 C00D C008 -174.3(3) . . . . ?
C00C C009 C00D C00I -104.7(4) . . . . ?
C00D C008 C00E C00G -164.3(4) . . . . ?
C00D C008 C00E C00M 20.5(6) . . . . ?
C00D C008 C00I C00B 98.0(4) . . . . ?
C00D C008 C00I C00K -114.4(4) . . . . ?
C00D C009 C00C O005 -170.7(3) . . . . ?
C00D C009 C00C O007 10.4(6) . . . . ?
C00D C00I C00K C00F -50.8(6) . . . . ?
C00D C00I C00K C00H 131.6(4) . . . . ?
C00E C008 C00D C009 -139.9(4) . . . . ?
C00E C008 C00D C00I 115.3(4) . . . . ?
C00E C008 C00I C00B -15.0(5) . . . . ?
C00E C008 C00I C00D -113.0(4) . . . . ?
C00E C008 C00I C00K 132.6(4) . . . . ?
C00E C00G C00N C00R 0.5(7) . . . . ?
C00E C00M C00Q C00R 0.9(6) . . . . ?
C00G C00E C00M C00Q -1.2(6) . . . . ?
C00G C00N C00R C00Q -0.8(7) . . . . ?
C00H N006 C00A O002 158.8(3) . . . . ?
C00H N006 C00A O004 -19.6(6) . . . . ?
C00H N006 C00B O003 175.6(4) . . . . ?
C00H N006 C00B C00I -5.3(4) . . . . ?
C00H C00J C00L C00O 0.0(5) . . . . ?
C00I C008 C00D C009 104.9(4) . . . . ?
C00I C008 C00E C00G -86.9(5) . . . . ?
C00I C008 C00E C00M 97.9(5) . . . . ?
C00J C00H C00K C00F 2.1(5) . . . . ?
C00J C00H C00K C00I 179.9(3) . . . . ?
C00J C00L C00O C00F 0.1(6) . . . . ?
C00K C00F C00O C00L 0.7(6) . . . . ?
C00K C00H C00J C00L -1.1(5) . . . . ?
C00M C00E C00G C00N 0.5(6) . . . . ?
C00M C00Q C00R C00N 0.1(7) . . . . ?
C00O C00F C00K C00H -1.8(5) . . . . ?
C00O C00F C00K C00I -179.1(4) . . . . ?
C00P O002 C00A O004 -1.6(6) . . . . ?
C00P O002 C00A N006 -179.9(3) . . . . ?
C00V O005 C00C O007 -2.8(7) . . . . ?
C00V O005 C00C C009 178.5(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-01-05
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fxm-shenbin-6aa
_database_code_depnum_ccdc_archive 'CCDC 1545249'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_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         '2(C19 H16 Cl N O4)'
_chemical_formula_sum            'C38 H32 Cl2 N2 O8'
_chemical_formula_weight         715.55
_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'
Cl Cl 0.3639 0.7018 '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/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                   12.3416(3)
_cell_length_b                   17.2210(5)
_cell_length_c                   16.8272(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.880(3)
_cell_angle_gamma                90
_cell_volume                     3557.55(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    293.20(10)
_cell_measurement_theta_max      72.5740
_cell_measurement_theta_min      4.2360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51865
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.600
_diffrn_reflns_theta_min         4.423
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.20(10)
_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 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   75.00   1.0000    4.0100
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   90.00   1.0000    4.0100
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000  -60.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00  104.00   1.0000    4.0100
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   53.00   1.0000    4.0100
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -35.00   66.00   1.0000    4.0100
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -19.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00  104.00   1.0000    4.0100
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00  109.00   1.0000   16.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000   16.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   91.00  176.00   1.0000   16.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000   16.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  116.00   1.0000   16.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000   16.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000   16.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  109.00   1.0000   16.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  176.00   1.0000   16.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00  126.00   1.0000   16.0200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 85
;
_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      -0.0201067000
_diffrn_orient_matrix_UB_12      -0.0303926000
_diffrn_orient_matrix_UB_13      0.0831949000
_diffrn_orient_matrix_UB_21      -0.0042467000
_diffrn_orient_matrix_UB_22      -0.0837579000
_diffrn_orient_matrix_UB_23      -0.0324285000
_diffrn_orient_matrix_UB_31      0.1239075000
_diffrn_orient_matrix_UB_32      -0.0079627000
_diffrn_orient_matrix_UB_33      0.0219949000
_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                5987
_reflns_number_total             6953
_reflns_odcompleteness_completeness 99.88
_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         0.347
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1240P)²+0.4800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1806
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00O(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00C), C00Q(H00F,H00G)
2.c Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N00C(H00E), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01D), C01B(H01F),
 C01C(H01G), C01E(H01E)
2.d Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C01D(H01H,H01I,H01J)
;
_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
Cl01 Cl 0.27795(4) 0.65735(3) 0.53376(3) 0.05280(17) Uani 1 1 d . . . . .
Cl02 Cl 0.78943(4) 0.56773(3) 0.54778(3) 0.05351(18) Uani 1 1 d . . . . .
O003 O 0.04601(15) 0.34728(9) 0.67069(10) 0.0621(4) Uani 1 1 d . . . . .
O004 O 0.41124(11) 0.71012(10) 0.69572(10) 0.0545(4) Uani 1 1 d . . . . .
O005 O 0.91519(11) 0.52625(10) 0.71539(10) 0.0543(4) Uani 1 1 d . . . . .
O006 O 0.00256(16) 0.42248(9) 0.56412(10) 0.0627(4) Uani 1 1 d . . . . .
O007 O 0.50293(16) 0.79975(11) 0.54864(10) 0.0660(4) Uani 1 1 d . . . . .
O008 O 0.54236(17) 0.88248(10) 0.64994(12) 0.0710(5) Uani 1 1 d . . . . .
O009 O 0.20432(15) 0.44425(10) 0.71843(13) 0.0711(6) Uani 1 1 d . . . . .
O00A O 0.70209(16) 0.79120(11) 0.70574(15) 0.0829(7) Uani 1 1 d . . . . .
N00B N 0.26985(15) 0.79717(10) 0.69113(12) 0.0517(4) Uani 1 1 d . . . . .
H00B H 0.3026 0.8346 0.7175 0.062 Uiso 1 1 calc R . . . .
N00C N 0.77841(15) 0.43569(11) 0.70886(13) 0.0565(5) Uani 1 1 d . . . . .
H00E H 0.8120 0.3993 0.7363 0.068 Uiso 1 1 calc R . . . .
C00D C 0.22099(14) 0.60016(10) 0.67511(10) 0.0360(4) Uani 1 1 d . . . . .
H00D H 0.2904 0.5729 0.6734 0.043 Uiso 1 1 calc R . . . .
C00E C 0.13259(15) 0.54771(10) 0.63428(11) 0.0384(4) Uani 1 1 d . . . . .
H00A H 0.0618 0.5698 0.6411 0.046 Uiso 1 1 calc R . . . .
H00C H 0.1400 0.5461 0.5775 0.046 Uiso 1 1 calc R . . . .
C00F C 0.05252(16) 0.41012(11) 0.62694(11) 0.0418(4) Uani 1 1 d . . . . .
C00G C 0.23010(14) 0.67747(11) 0.62967(10) 0.0379(4) Uani 1 1 d . . . . .
C00H C 0.13221(15) 0.72987(11) 0.62041(11) 0.0401(4) Uani 1 1 d . . . . .
C00I C 0.13740(15) 0.46697(11) 0.66630(12) 0.0425(4) Uani 1 1 d . . . . .
C00J C 0.20792(15) 0.61515(11) 0.76277(11) 0.0407(4) Uani 1 1 d . . . . .
C00K C 0.63941(15) 0.49821(12) 0.63455(11) 0.0422(4) Uani 1 1 d . . . . .
C00L C 0.73532(14) 0.55249(11) 0.64287(11) 0.0391(4) Uani 1 1 d . . . . .
C00M C 0.82355(15) 0.50464(12) 0.69347(12) 0.0440(4) Uani 1 1 d . . . . .
C00N C 0.31772(15) 0.72905(11) 0.67590(12) 0.0429(4) Uani 1 1 d . . . . .
C00O C 0.72152(15) 0.63229(11) 0.68188(11) 0.0407(4) Uani 1 1 d . . . . .
H00O H 0.7904 0.6603 0.6802 0.049 Uiso 1 1 calc R . . . .
C00P C 0.55094(17) 0.81656(13) 0.61127(13) 0.0487(5) Uani 1 1 d . . . . .
C00Q C 0.63317(15) 0.68029(12) 0.63390(12) 0.0436(4) Uani 1 1 d . . . . .
H00F H 0.6424 0.6760 0.5775 0.052 Uiso 1 1 calc R . . . .
H00G H 0.5623 0.6590 0.6419 0.052 Uiso 1 1 calc R . . . .
C00R C 0.16056(17) 0.79968(12) 0.65900(13) 0.0476(4) Uani 1 1 d . . . . .
C00S C 0.70367(16) 0.62280(12) 0.76961(12) 0.0438(4) Uani 1 1 d . . . . .
C00T C 0.67021(18) 0.43043(13) 0.67486(14) 0.0509(5) Uani 1 1 d . . . . .
C00U C 0.02836(17) 0.71958(13) 0.58304(13) 0.0499(5) Uani 1 1 d . . . . .
H00U H 0.0089 0.6736 0.5564 0.060 Uiso 1 1 calc R . . . .
C00V C 0.63605(17) 0.76356(12) 0.65689(13) 0.0487(5) Uani 1 1 d . . . . .
C00W C 0.11244(17) 0.64230(13) 0.78954(13) 0.0484(4) Uani 1 1 d . . . . .
H00W H 0.0522 0.6518 0.7530 0.058 Uiso 1 1 calc R . . . .
C00X C 0.53485(17) 0.50607(14) 0.59805(12) 0.0510(5) Uani 1 1 d . . . . .
H00X H 0.5136 0.5510 0.5701 0.061 Uiso 1 1 calc R . . . .
C00Y C 0.61049(18) 0.59065(15) 0.79484(13) 0.0530(5) Uani 1 1 d . . . . .
H00Y H 0.5544 0.5748 0.7572 0.064 Uiso 1 1 calc R . . . .
C00Z C 0.7847(2) 0.64763(17) 0.82694(15) 0.0631(6) Uani 1 1 d . . . . .
H00Z H 0.8484 0.6687 0.8111 0.076 Uiso 1 1 calc R . . . .
C010 C -0.0464(2) 0.77943(16) 0.58618(16) 0.0647(6) Uani 1 1 d . . . . .
H010 H -0.1171 0.7732 0.5622 0.078 Uiso 1 1 calc R . . . .
C011 C 0.29547(19) 0.6008(2) 0.81916(14) 0.0695(8) Uani 1 1 d . . . . .
H011 H 0.3602 0.5822 0.8025 0.083 Uiso 1 1 calc R . . . .
C012 C 0.1056(2) 0.65550(18) 0.87020(15) 0.0659(7) Uani 1 1 d . . . . .
H012 H 0.0412 0.6741 0.8873 0.079 Uiso 1 1 calc R . . . .
C013 C 0.46175(19) 0.44529(18) 0.60386(15) 0.0648(7) Uani 1 1 d . . . . .
H013 H 0.3904 0.4501 0.5806 0.078 Uiso 1 1 calc R . . . .
C014 C -0.0272(3) 0.28741(15) 0.63738(16) 0.0701(7) Uani 1 1 d . . . . .
H01A H 0.0009 0.2652 0.5914 0.105 Uiso 1 1 calc GR . . . .
H01B H -0.0976 0.3096 0.6220 0.105 Uiso 1 1 calc GR . . . .
H01C H -0.0336 0.2477 0.6767 0.105 Uiso 1 1 calc GR . . . .
C015 C 0.0874(2) 0.85962(15) 0.66217(17) 0.0660(6) Uani 1 1 d . . . . .
H015 H 0.1069 0.9059 0.6884 0.079 Uiso 1 1 calc R . . . .
C016 C 0.4938(2) 0.37872(19) 0.64334(19) 0.0774(8) Uani 1 1 d . . . . .
H016 H 0.4440 0.3384 0.6455 0.093 Uiso 1 1 calc R . . . .
C017 C -0.0168(2) 0.84806(17) 0.62456(19) 0.0726(7) Uani 1 1 d . . . . .
H017 H -0.0679 0.8877 0.6253 0.087 Uiso 1 1 calc R . . . .
C018 C 0.5995(2) 0.58173(19) 0.87563(15) 0.0699(7) Uani 1 1 d . . . . .
H018 H 0.5375 0.5582 0.8917 0.084 Uiso 1 1 calc R . . . .
C019 C 0.5985(2) 0.36954(17) 0.68025(19) 0.0729(7) Uani 1 1 d . . . . .
H019 H 0.6198 0.3242 0.7076 0.088 Uiso 1 1 calc R . . . .
C01A C 0.1935(3) 0.6413(3) 0.92478(16) 0.0926(12) Uani 1 1 d . . . . .
H01D H 0.1889 0.6504 0.9788 0.111 Uiso 1 1 calc R . . . .
C01B C 0.6800(3) 0.6076(2) 0.93193(16) 0.0846(10) Uani 1 1 d . . . . .
H01F H 0.6722 0.6021 0.9860 0.102 Uiso 1 1 calc R . . . .
C01C C 0.7723(3) 0.6416(2) 0.90800(17) 0.0859(10) Uani 1 1 d . . . . .
H01G H 0.8261 0.6605 0.9458 0.103 Uiso 1 1 calc R . . . .
C01D C 0.4698(3) 0.94019(19) 0.6123(2) 0.0902(10) Uani 1 1 d . . . . .
H01H H 0.4963 0.9569 0.5634 0.135 Uiso 1 1 calc GR . . . .
H01I H 0.4665 0.9838 0.6474 0.135 Uiso 1 1 calc GR . . . .
H01J H 0.3984 0.9183 0.6010 0.135 Uiso 1 1 calc GR . . . .
C01E C 0.2887(3) 0.6135(3) 0.89937(17) 0.1037(14) Uani 1 1 d . . . . .
H01E H 0.3483 0.6032 0.9363 0.124 Uiso 1 1 calc R . . . .


_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
Cl01 C00G 1.8081(18) . ?
Cl02 C00L 1.8150(19) . ?
O003 C00F 1.316(2) . ?
O003 C014 1.446(3) . ?
O004 C00N 1.213(3) . ?
O005 C00M 1.212(2) . ?
O006 C00F 1.187(3) . ?
O007 C00P 1.191(3) . ?
O008 C00P 1.318(3) . ?
O008 C01D 1.440(3) . ?
O009 C00I 1.207(2) . ?
O00A C00V 1.196(3) . ?
N00B H00B 0.8600 . ?
N00B C00N 1.350(3) . ?
N00B C00R 1.401(3) . ?
N00C H00E 0.8600 . ?
N00C C00M 1.348(3) . ?
N00C C00T 1.401(3) . ?
C00D H00D 0.9800 . ?
C00D C00E 1.525(2) . ?
C00D C00G 1.545(2) . ?
C00D C00J 1.522(2) . ?
C00E H00A 0.9700 . ?
C00E H00C 0.9700 . ?
C00E C00I 1.490(3) . ?
C00F C00I 1.534(3) . ?
C00G C00H 1.503(3) . ?
C00G C00N 1.546(2) . ?
C00H C00R 1.394(3) . ?
C00H C00U 1.380(3) . ?
C00J C00W 1.385(3) . ?
C00J C011 1.385(3) . ?
C00K C00L 1.503(2) . ?
C00K C00T 1.384(3) . ?
C00K C00X 1.378(3) . ?
C00L C00M 1.549(3) . ?
C00L C00O 1.540(3) . ?
C00O H00O 0.9800 . ?
C00O C00Q 1.531(3) . ?
C00O C00S 1.524(3) . ?
C00P C00V 1.536(3) . ?
C00Q H00F 0.9700 . ?
C00Q H00G 0.9700 . ?
C00Q C00V 1.485(3) . ?
C00R C015 1.376(3) . ?
C00S C00Y 1.382(3) . ?
C00S C00Z 1.384(3) . ?
C00T C019 1.381(3) . ?
C00U H00U 0.9300 . ?
C00U C010 1.388(3) . ?
C00W H00W 0.9300 . ?
C00W C012 1.387(3) . ?
C00X H00X 0.9300 . ?
C00X C013 1.392(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C018 1.388(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C01C 1.392(4) . ?
C010 H010 0.9300 . ?
C010 C017 1.378(4) . ?
C011 H011 0.9300 . ?
C011 C01E 1.378(4) . ?
C012 H012 0.9300 . ?
C012 C01A 1.369(4) . ?
C013 H013 0.9300 . ?
C013 C016 1.363(4) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H015 0.9300 . ?
C015 C017 1.388(4) . ?
C016 H016 0.9300 . ?
C016 C019 1.385(4) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01B 1.375(5) . ?
C019 H019 0.9300 . ?
C01A H01D 0.9300 . ?
C01A C01E 1.377(5) . ?
C01B H01F 0.9300 . ?
C01B C01C 1.377(5) . ?
C01C H01G 0.9300 . ?
C01D H01H 0.9600 . ?
C01D H01I 0.9600 . ?
C01D H01J 0.9600 . ?
C01E H01E 0.9300 . ?

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
C00F O003 C014 116.18(17) . . ?
C00P O008 C01D 117.1(2) . . ?
C00N N00B H00B 123.9 . . ?
C00N N00B C00R 112.10(16) . . ?
C00R N00B H00B 123.9 . . ?
C00M N00C H00E 124.0 . . ?
C00M N00C C00T 111.96(18) . . ?
C00T N00C H00E 124.0 . . ?
C00E C00D H00D 106.9 . . ?
C00E C00D C00G 111.87(14) . . ?
C00G C00D H00D 106.9 . . ?
C00J C00D H00D 106.9 . . ?
C00J C00D C00E 113.28(15) . . ?
C00J C00D C00G 110.71(14) . . ?
C00D C00E H00A 109.0 . . ?
C00D C00E H00C 109.0 . . ?
H00A C00E H00C 107.8 . . ?
C00I C00E C00D 112.93(15) . . ?
C00I C00E H00A 109.0 . . ?
C00I C00E H00C 109.0 . . ?
O003 C00F C00I 111.19(16) . . ?
O006 C00F O003 126.14(19) . . ?
O006 C00F C00I 122.65(18) . . ?
C00D C00G Cl01 108.88(12) . . ?
C00D C00G C00N 109.19(15) . . ?
C00H C00G Cl01 110.80(13) . . ?
C00H C00G C00D 118.05(15) . . ?
C00H C00G C00N 102.73(15) . . ?
C00N C00G Cl01 106.47(12) . . ?
C00R C00H C00G 107.98(16) . . ?
C00U C00H C00G 132.00(18) . . ?
C00U C00H C00R 120.02(19) . . ?
O009 C00I C00E 124.36(18) . . ?
O009 C00I C00F 119.55(18) . . ?
C00E C00I C00F 116.06(16) . . ?
C00W C00J C00D 123.40(17) . . ?
C011 C00J C00D 118.74(18) . . ?
C011 C00J C00W 117.86(19) . . ?
C00T C00K C00L 107.74(17) . . ?
C00X C00K C00L 132.29(19) . . ?
C00X C00K C00T 119.94(19) . . ?
C00K C00L Cl02 111.41(13) . . ?
C00K C00L C00M 102.87(16) . . ?
C00K C00L C00O 118.30(15) . . ?
C00M C00L Cl02 105.07(12) . . ?
C00O C00L Cl02 108.27(13) . . ?
C00O C00L C00M 110.04(15) . . ?
O005 C00M N00C 127.1(2) . . ?
O005 C00M C00L 125.84(19) . . ?
N00C C00M C00L 107.05(16) . . ?
O004 C00N N00B 127.17(18) . . ?
O004 C00N C00G 125.50(18) . . ?
N00B C00N C00G 107.32(16) . . ?
C00L C00O H00O 107.0 . . ?
C00Q C00O C00L 111.16(15) . . ?
C00Q C00O H00O 107.0 . . ?
C00S C00O C00L 110.51(16) . . ?
C00S C00O H00O 107.0 . . ?
C00S C00O C00Q 113.77(15) . . ?
O007 C00P O008 126.1(2) . . ?
O007 C00P C00V 123.4(2) . . ?
O008 C00P C00V 110.51(18) . . ?
C00O C00Q H00F 109.0 . . ?
C00O C00Q H00G 109.0 . . ?
H00F C00Q H00G 107.8 . . ?
C00V C00Q C00O 112.79(16) . . ?
C00V C00Q H00F 109.0 . . ?
C00V C00Q H00G 109.0 . . ?
C00H C00R N00B 109.81(18) . . ?
C015 C00R N00B 128.1(2) . . ?
C015 C00R C00H 122.0(2) . . ?
C00Y C00S C00O 123.25(18) . . ?
C00Y C00S C00Z 118.3(2) . . ?
C00Z C00S C00O 118.5(2) . . ?
C00K C00T N00C 110.38(18) . . ?
C019 C00T N00C 127.8(2) . . ?
C019 C00T C00K 121.8(2) . . ?
C00H C00U H00U 120.7 . . ?
C00H C00U C010 118.5(2) . . ?
C010 C00U H00U 120.7 . . ?
O00A C00V C00P 119.3(2) . . ?
O00A C00V C00Q 124.06(19) . . ?
C00Q C00V C00P 116.53(18) . . ?
C00J C00W H00W 119.6 . . ?
C00J C00W C012 120.8(2) . . ?
C012 C00W H00W 119.6 . . ?
C00K C00X H00X 120.7 . . ?
C00K C00X C013 118.6(2) . . ?
C013 C00X H00X 120.7 . . ?
C00S C00Y H00Y 119.6 . . ?
C00S C00Y C018 120.9(2) . . ?
C018 C00Y H00Y 119.6 . . ?
C00S C00Z H00Z 119.5 . . ?
C00S C00Z C01C 121.1(3) . . ?
C01C C00Z H00Z 119.5 . . ?
C00U C010 H010 119.7 . . ?
C017 C010 C00U 120.6(2) . . ?
C017 C010 H010 119.7 . . ?
C00J C011 H011 119.3 . . ?
C01E C011 C00J 121.4(2) . . ?
C01E C011 H011 119.3 . . ?
C00W C012 H012 119.9 . . ?
C01A C012 C00W 120.3(2) . . ?
C01A C012 H012 119.9 . . ?
C00X C013 H013 119.7 . . ?
C016 C013 C00X 120.6(2) . . ?
C016 C013 H013 119.7 . . ?
O003 C014 H01A 109.5 . . ?
O003 C014 H01B 109.5 . . ?
O003 C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00R C015 H015 121.4 . . ?
C00R C015 C017 117.1(2) . . ?
C017 C015 H015 121.4 . . ?
C013 C016 H016 119.2 . . ?
C013 C016 C019 121.7(2) . . ?
C019 C016 H016 119.2 . . ?
C010 C017 C015 121.7(2) . . ?
C010 C017 H017 119.1 . . ?
C015 C017 H017 119.1 . . ?
C00Y C018 H018 119.9 . . ?
C01B C018 C00Y 120.2(3) . . ?
C01B C018 H018 119.9 . . ?
C00T C019 C016 117.3(3) . . ?
C00T C019 H019 121.3 . . ?
C016 C019 H019 121.3 . . ?
C012 C01A H01D 120.1 . . ?
C012 C01A C01E 119.7(2) . . ?
C01E C01A H01D 120.1 . . ?
C018 C01B H01F 120.1 . . ?
C018 C01B C01C 119.8(3) . . ?
C01C C01B H01F 120.1 . . ?
C00Z C01C H01G 120.2 . . ?
C01B C01C C00Z 119.7(3) . . ?
C01B C01C H01G 120.2 . . ?
O008 C01D H01H 109.5 . . ?
O008 C01D H01I 109.5 . . ?
O008 C01D H01J 109.5 . . ?
H01H C01D H01I 109.5 . . ?
H01H C01D H01J 109.5 . . ?
H01I C01D H01J 109.5 . . ?
C011 C01E H01E 120.1 . . ?
C01A C01E C011 119.9(3) . . ?
C01A C01E H01E 120.1 . . ?

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
Cl01 C00G C00H C00R -115.46(15) . . . . ?
Cl01 C00G C00H C00U 64.8(3) . . . . ?
Cl01 C00G C00N O004 -62.6(2) . . . . ?
Cl01 C00G C00N N00B 118.80(15) . . . . ?
Cl02 C00L C00M O005 63.9(2) . . . . ?
Cl02 C00L C00M N00C -116.86(16) . . . . ?
Cl02 C00L C00O C00Q 66.75(17) . . . . ?
Cl02 C00L C00O C00S -165.93(12) . . . . ?
O003 C00F C00I O009 17.1(3) . . . . ?
O003 C00F C00I C00E -164.82(18) . . . . ?
O006 C00F C00I O009 -161.3(2) . . . . ?
O006 C00F C00I C00E 16.8(3) . . . . ?
O007 C00P C00V O00A 158.7(3) . . . . ?
O007 C00P C00V C00Q -18.6(3) . . . . ?
O008 C00P C00V O00A -19.3(3) . . . . ?
O008 C00P C00V C00Q 163.4(2) . . . . ?
N00B C00R C015 C017 179.2(3) . . . . ?
N00C C00T C019 C016 178.0(3) . . . . ?
C00D C00E C00I O009 -0.7(3) . . . . ?
C00D C00E C00I C00F -178.71(16) . . . . ?
C00D C00G C00H C00R 118.07(18) . . . . ?
C00D C00G C00H C00U -61.7(3) . . . . ?
C00D C00G C00N O004 54.8(2) . . . . ?
C00D C00G C00N N00B -123.80(17) . . . . ?
C00D C00J C00W C012 -179.5(2) . . . . ?
C00D C00J C011 C01E 179.8(3) . . . . ?
C00E C00D C00G Cl01 -66.35(16) . . . . ?
C00E C00D C00G C00H 61.0(2) . . . . ?
C00E C00D C00G C00N 177.77(14) . . . . ?
C00E C00D C00J C00W -52.7(2) . . . . ?
C00E C00D C00J C011 127.0(2) . . . . ?
C00G C00D C00E C00I 167.85(15) . . . . ?
C00G C00D C00J C00W 73.9(2) . . . . ?
C00G C00D C00J C011 -106.4(2) . . . . ?
C00G C00H C00R N00B 1.2(2) . . . . ?
C00G C00H C00R C015 -179.0(2) . . . . ?
C00G C00H C00U C010 178.7(2) . . . . ?
C00H C00G C00N O004 -179.10(19) . . . . ?
C00H C00G C00N N00B 2.3(2) . . . . ?
C00H C00R C015 C017 -0.5(4) . . . . ?
C00H C00U C010 C017 1.2(4) . . . . ?
C00J C00D C00E C00I -66.2(2) . . . . ?
C00J C00D C00G Cl01 166.27(12) . . . . ?
C00J C00D C00G C00H -66.3(2) . . . . ?
C00J C00D C00G C00N 50.40(19) . . . . ?
C00J C00W C012 C01A -0.4(4) . . . . ?
C00J C011 C01E C01A -0.3(7) . . . . ?
C00K C00L C00M O005 -179.4(2) . . . . ?
C00K C00L C00M N00C -0.2(2) . . . . ?
C00K C00L C00O C00Q -61.2(2) . . . . ?
C00K C00L C00O C00S 66.2(2) . . . . ?
C00K C00T C019 C016 0.2(4) . . . . ?
C00K C00X C013 C016 -1.5(4) . . . . ?
C00L C00K C00T N00C -0.1(2) . . . . ?
C00L C00K C00T C019 178.1(2) . . . . ?
C00L C00K C00X C013 -177.1(2) . . . . ?
C00L C00O C00Q C00V -165.51(16) . . . . ?
C00L C00O C00S C00Y -68.5(2) . . . . ?
C00L C00O C00S C00Z 111.5(2) . . . . ?
C00M N00C C00T C00K 0.0(3) . . . . ?
C00M N00C C00T C019 -178.1(3) . . . . ?
C00M C00L C00O C00Q -178.93(15) . . . . ?
C00M C00L C00O C00S -51.60(19) . . . . ?
C00N N00B C00R C00H 0.4(3) . . . . ?
C00N N00B C00R C015 -179.4(2) . . . . ?
C00N C00G C00H C00R -2.1(2) . . . . ?
C00N C00G C00H C00U 178.2(2) . . . . ?
C00O C00L C00M O005 -52.5(3) . . . . ?
C00O C00L C00M N00C 126.79(18) . . . . ?
C00O C00Q C00V O00A 2.3(3) . . . . ?
C00O C00Q C00V C00P 179.41(17) . . . . ?
C00O C00S C00Y C018 178.5(2) . . . . ?
C00O C00S C00Z C01C 179.0(3) . . . . ?
C00Q C00O C00S C00Y 57.4(3) . . . . ?
C00Q C00O C00S C00Z -122.6(2) . . . . ?
C00R N00B C00N O004 179.7(2) . . . . ?
C00R N00B C00N C00G -1.7(2) . . . . ?
C00R C00H C00U C010 -1.1(3) . . . . ?
C00R C015 C017 C010 0.5(5) . . . . ?
C00S C00O C00Q C00V 69.0(2) . . . . ?
C00S C00Y C018 C01B 2.5(4) . . . . ?
C00S C00Z C01C C01B 2.7(5) . . . . ?
C00T N00C C00M O005 179.4(2) . . . . ?
C00T N00C C00M C00L 0.1(3) . . . . ?
C00T C00K C00L Cl02 112.23(16) . . . . ?
C00T C00K C00L C00M 0.1(2) . . . . ?
C00T C00K C00L C00O -121.35(19) . . . . ?
C00T C00K C00X C013 1.0(3) . . . . ?
C00U C00H C00R N00B -179.00(19) . . . . ?
C00U C00H C00R C015 0.8(3) . . . . ?
C00U C010 C017 C015 -0.9(5) . . . . ?
C00W C00J C011 C01E -0.4(5) . . . . ?
C00W C012 C01A C01E -0.3(6) . . . . ?
C00X C00K C00L Cl02 -69.6(3) . . . . ?
C00X C00K C00L C00M 178.3(2) . . . . ?
C00X C00K C00L C00O 56.9(3) . . . . ?
C00X C00K C00T N00C -178.55(19) . . . . ?
C00X C00K C00T C019 -0.4(4) . . . . ?
C00X C013 C016 C019 1.3(5) . . . . ?
C00Y C00S C00Z C01C -1.0(4) . . . . ?
C00Y C018 C01B C01C -0.7(5) . . . . ?
C00Z C00S C00Y C018 -1.6(4) . . . . ?
C011 C00J C00W C012 0.8(4) . . . . ?
C012 C01A C01E C011 0.7(7) . . . . ?
C013 C016 C019 C00T -0.6(5) . . . . ?
C014 O003 C00F O006 1.6(4) . . . . ?
C014 O003 C00F C00I -176.7(2) . . . . ?
C018 C01B C01C C00Z -1.8(6) . . . . ?
C01D O008 C00P O007 -1.3(4) . . . . ?
C01D O008 C00P C00V 176.7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-04-20
_olex2_submission_special_instructions 'No special instructions were received'
