# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

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

data_fxm-lxj
_audit_block_doi                 10.5517/cc1km9hz
_database_code_depnum_ccdc_archive 'CCDC 1448521'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_audit_creation_date             2016-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H25 N O3'
_chemical_formula_sum            'C22 H25 N O3'
_chemical_formula_weight         351.43
_chemical_absolute_configuration ad
_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      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_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.05221(8)
_cell_length_b                   17.0223(3)
_cell_length_c                   19.5981(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2019.05(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    217.05(10)
_cell_measurement_theta_max      72.1000
_cell_measurement_theta_min      5.1690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60907
_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    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10704
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.052
_diffrn_reflns_theta_max         67.052
_diffrn_reflns_theta_min         4.512
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      217.05(10)
_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 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00  104.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   75.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -99.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   90.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -       36.4171 -125.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   53.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   75.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -99.0000 -180.0000 74

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

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

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

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

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

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

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00  146.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   90.0000 109

#__ type_ start__ end____ width___ exp.time_
 14 omega   10.00  104.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 15 omega   20.00  104.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 16 omega  -31.00   43.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
 17 omega   10.00  104.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000  -30.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0718665000
_diffrn_orient_matrix_UB_12      0.0822151000
_diffrn_orient_matrix_UB_13      0.0242757000
_diffrn_orient_matrix_UB_21      -0.0499735000
_diffrn_orient_matrix_UB_22      0.0235811000
_diffrn_orient_matrix_UB_23      -0.0742801000
_diffrn_orient_matrix_UB_31      -0.2390116000
_diffrn_orient_matrix_UB_32      -0.0296784000
_diffrn_orient_matrix_UB_33      0.0082869000
_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         0.714
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3388
_reflns_number_total             3602
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.045
_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)+(0.1100P)²+0.0540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1470
_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 Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00C(H00D,H00E), C00G(H00G,H00H)
2.b Aromatic/amide H refined with riding coordinates:
 N003(H003), C00B(H00C), C00D(H00F), C00H(H00I), C00J(H00M), C00K(H00N),
 C00L(H00O), C00M(H00P), C00N(H00Q), C00P(H00U)
2.c Idealised Me refined as rotating group:
 C00I(H00J,H00K,H00L), C00O(H00R,H00S,H00T), C00Q(H00V,H00W,H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.7108(3) 0.56695(9) 0.71180(10) 0.0568(4) Uani 1 1 d . . . . .
O002 O 1.0263(3) 0.50044(12) 0.69689(11) 0.0686(5) Uani 1 1 d . . . . .
N003 N 0.6149(3) 0.39309(13) 0.78396(10) 0.0580(5) Uani 1 1 d . . . . .
H003 H 0.7558 0.3875 0.7868 0.070 Uiso 1 1 calc R . . . .
O004 O 0.8616(6) 0.31656(14) 0.68082(14) 0.0987(9) Uani 1 1 d . . . . .
C005 C 0.8302(3) 0.50559(13) 0.69386(10) 0.0455(5) Uani 1 1 d . . . . .
C006 C 0.4833(4) 0.38086(14) 0.84080(12) 0.0557(6) Uani 1 1 d . . . . .
C007 C 0.8335(5) 0.37300(14) 0.64429(13) 0.0577(6) Uani 1 1 d . . . . .
C008 C 0.6817(4) 0.44041(12) 0.66605(11) 0.0461(5) Uani 1 1 d . . . . .
C009 C 0.5141(4) 0.41534(15) 0.71952(13) 0.0536(5) Uani 1 1 d . . . . .
H00A H 0.4119 0.4582 0.7275 0.064 Uiso 1 1 calc R . . . .
H00B H 0.4300 0.3712 0.7021 0.064 Uiso 1 1 calc R . . . .
C00A C 0.9415(5) 0.37814(16) 0.57672(13) 0.0599(6) Uani 1 1 d . . . . .
C00B C 0.2703(5) 0.41075(18) 0.84654(15) 0.0667(7) Uani 1 1 d . . . . .
H00C H 0.2083 0.4380 0.8102 0.080 Uiso 1 1 calc R . . . .
C00C C 0.5557(5) 0.47044(17) 0.60284(14) 0.0619(6) Uani 1 1 d . . . . .
H00D H 0.4635 0.4286 0.5849 0.074 Uiso 1 1 calc R . . . .
H00E H 0.4602 0.5136 0.6160 0.074 Uiso 1 1 calc R . . . .
C00D C 0.5674(6) 0.33866(18) 0.89602(15) 0.0716(7) Uani 1 1 d . . . . .
H00F H 0.7074 0.3163 0.8931 0.086 Uiso 1 1 calc R . . . .
C00E C 0.8839(5) 0.43787(19) 0.53025(13) 0.0696(7) Uani 1 1 d . . . . .
C00F C 0.8154(5) 0.63933(15) 0.73929(16) 0.0682(7) Uani 1 1 d . . . . .
C00G C 0.7144(6) 0.4980(2) 0.54763(14) 0.0748(8) Uani 1 1 d . . . . .
H00G H 0.6310 0.5109 0.5069 0.090 Uiso 1 1 calc R . . . .
H00H H 0.7881 0.5454 0.5630 0.090 Uiso 1 1 calc R . . . .
C00H C 1.1016(6) 0.3229(2) 0.5598(2) 0.0801(9) Uani 1 1 d . . . . .
H00I H 1.1385 0.2834 0.5906 0.096 Uiso 1 1 calc R . . . .
C00I C 0.9447(7) 0.6199(2) 0.80325(19) 0.0928(11) Uani 1 1 d . . . . .
H00J H 0.8561 0.5877 0.8327 0.139 Uiso 1 1 calc GR . . . .
H00K H 0.9829 0.6677 0.8265 0.139 Uiso 1 1 calc GR . . . .
H00L H 1.0771 0.5922 0.7911 0.139 Uiso 1 1 calc GR . . . .
C00J C 0.4441(8) 0.3297(2) 0.95513(18) 0.0920(11) Uani 1 1 d . . . . .
H00M H 0.5036 0.3023 0.9919 0.110 Uiso 1 1 calc R . . . .
C00K C 0.1502(7) 0.4004(2) 0.9056(2) 0.0869(10) Uani 1 1 d . . . . .
H00N H 0.0080 0.4207 0.9084 0.104 Uiso 1 1 calc R . . . .
C00L C 0.2366(8) 0.3606(3) 0.9601(2) 0.0987(13) Uani 1 1 d . . . . .
H00O H 0.1550 0.3546 1.0000 0.118 Uiso 1 1 calc R . . . .
C00M C 0.9928(8) 0.4401(3) 0.46827(18) 0.1006(13) Uani 1 1 d . . . . .
H00P H 0.9580 0.4795 0.4372 0.121 Uiso 1 1 calc R . . . .
C00N C 1.2051(8) 0.3267(3) 0.4974(3) 0.1140(17) Uani 1 1 d . . . . .
H00Q H 1.3119 0.2897 0.4858 0.137 Uiso 1 1 calc R . . . .
C00O C 0.6187(8) 0.6896(2) 0.7553(3) 0.1118(15) Uani 1 1 d . . . . .
H00R H 0.5284 0.6948 0.7153 0.168 Uiso 1 1 calc GR . . . .
H00S H 0.6675 0.7406 0.7699 0.168 Uiso 1 1 calc GR . . . .
H00T H 0.5341 0.6655 0.7911 0.168 Uiso 1 1 calc GR . . . .
C00P C 1.1494(10) 0.3862(4) 0.4516(2) 0.1226(18) Uani 1 1 d . . . . .
H00U H 1.2197 0.3890 0.4095 0.147 Uiso 1 1 calc R . . . .
C00Q C 0.9551(9) 0.6772(3) 0.6848(2) 0.1091(15) Uani 1 1 d . . . . .
H00V H 1.0772 0.6434 0.6740 0.164 Uiso 1 1 calc GR . . . .
H00W H 1.0098 0.7267 0.7011 0.164 Uiso 1 1 calc GR . . . .
H00X H 0.8672 0.6855 0.6447 0.164 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 C005 1.318(3) . ?
O001 C00F 1.486(3) . ?
O002 C005 1.192(3) . ?
N003 H003 0.8600 . ?
N003 C006 1.385(3) . ?
N003 C009 1.453(3) . ?
O004 C007 1.210(3) . ?
C005 C008 1.528(3) . ?
C006 C00B 1.391(4) . ?
C006 C00D 1.395(4) . ?
C007 C008 1.531(3) . ?
C007 C00A 1.479(4) . ?
C008 C009 1.519(3) . ?
C008 C00C 1.542(3) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C00A C00E 1.409(4) . ?
C00A C00H 1.391(4) . ?
C00B H00C 0.9300 . ?
C00B C00K 1.377(4) . ?
C00C H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00C C00G 1.521(4) . ?
C00D H00F 0.9300 . ?
C00D C00J 1.387(5) . ?
C00E C00G 1.488(5) . ?
C00E C00M 1.382(5) . ?
C00F C00I 1.514(4) . ?
C00F C00O 1.499(5) . ?
C00F C00Q 1.506(5) . ?
C00G H00G 0.9700 . ?
C00G H00H 0.9700 . ?
C00H H00I 0.9300 . ?
C00H C00N 1.376(6) . ?
C00I H00J 0.9600 . ?
C00I H00K 0.9600 . ?
C00I H00L 0.9600 . ?
C00J H00M 0.9300 . ?
C00J C00L 1.365(7) . ?
C00K H00N 0.9300 . ?
C00K C00L 1.369(6) . ?
C00L H00O 0.9300 . ?
C00M H00P 0.9300 . ?
C00M C00P 1.360(8) . ?
C00N H00Q 0.9300 . ?
C00N C00P 1.395(8) . ?
C00O H00R 0.9600 . ?
C00O H00S 0.9600 . ?
C00O H00T 0.9600 . ?
C00P H00U 0.9300 . ?
C00Q H00V 0.9600 . ?
C00Q H00W 0.9600 . ?
C00Q H00X 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
C005 O001 C00F 121.37(19) . . ?
C006 N003 H003 120.1 . . ?
C006 N003 C009 119.81(19) . . ?
C009 N003 H003 120.1 . . ?
O001 C005 C008 110.38(18) . . ?
O002 C005 O001 126.2(2) . . ?
O002 C005 C008 123.4(2) . . ?
N003 C006 C00B 122.9(2) . . ?
N003 C006 C00D 119.4(2) . . ?
C00B C006 C00D 117.6(3) . . ?
O004 C007 C008 121.0(2) . . ?
O004 C007 C00A 121.0(2) . . ?
C00A C007 C008 118.0(2) . . ?
C005 C008 C007 106.89(19) . . ?
C005 C008 C00C 109.67(19) . . ?
C007 C008 C00C 108.8(2) . . ?
C009 C008 C005 110.51(18) . . ?
C009 C008 C007 112.46(19) . . ?
C009 C008 C00C 108.5(2) . . ?
N003 C009 C008 113.13(19) . . ?
N003 C009 H00A 109.0 . . ?
N003 C009 H00B 109.0 . . ?
C008 C009 H00A 109.0 . . ?
C008 C009 H00B 109.0 . . ?
H00A C009 H00B 107.8 . . ?
C00E C00A C007 120.8(3) . . ?
C00H C00A C007 118.7(3) . . ?
C00H C00A C00E 120.5(3) . . ?
C006 C00B H00C 119.7 . . ?
C00K C00B C006 120.7(3) . . ?
C00K C00B H00C 119.7 . . ?
C008 C00C H00D 109.4 . . ?
C008 C00C H00E 109.4 . . ?
H00D C00C H00E 108.0 . . ?
C00G C00C C008 111.2(2) . . ?
C00G C00C H00D 109.4 . . ?
C00G C00C H00E 109.4 . . ?
C006 C00D H00F 119.7 . . ?
C00J C00D C006 120.5(3) . . ?
C00J C00D H00F 119.7 . . ?
C00A C00E C00G 121.3(2) . . ?
C00M C00E C00A 118.0(3) . . ?
C00M C00E C00G 120.7(3) . . ?
O001 C00F C00I 109.8(2) . . ?
O001 C00F C00O 102.2(3) . . ?
O001 C00F C00Q 109.7(3) . . ?
C00O C00F C00I 111.2(3) . . ?
C00O C00F C00Q 110.5(4) . . ?
C00Q C00F C00I 112.9(3) . . ?
C00C C00G H00G 109.0 . . ?
C00C C00G H00H 109.0 . . ?
C00E C00G C00C 112.7(3) . . ?
C00E C00G H00G 109.0 . . ?
C00E C00G H00H 109.0 . . ?
H00G C00G H00H 107.8 . . ?
C00A C00H H00I 120.1 . . ?
C00N C00H C00A 119.8(4) . . ?
C00N C00H H00I 120.1 . . ?
C00F C00I H00J 109.5 . . ?
C00F C00I H00K 109.5 . . ?
C00F C00I H00L 109.5 . . ?
H00J C00I H00K 109.5 . . ?
H00J C00I H00L 109.5 . . ?
H00K C00I H00L 109.5 . . ?
C00D C00J H00M 119.6 . . ?
C00L C00J C00D 120.9(4) . . ?
C00L C00J H00M 119.6 . . ?
C00B C00K H00N 119.4 . . ?
C00L C00K C00B 121.2(4) . . ?
C00L C00K H00N 119.4 . . ?
C00J C00L C00K 119.1(3) . . ?
C00J C00L H00O 120.5 . . ?
C00K C00L H00O 120.5 . . ?
C00E C00M H00P 119.2 . . ?
C00P C00M C00E 121.6(4) . . ?
C00P C00M H00P 119.2 . . ?
C00H C00N H00Q 120.1 . . ?
C00H C00N C00P 119.7(4) . . ?
C00P C00N H00Q 120.1 . . ?
C00F C00O H00R 109.5 . . ?
C00F C00O H00S 109.5 . . ?
C00F C00O H00T 109.5 . . ?
H00R C00O H00S 109.5 . . ?
H00R C00O H00T 109.5 . . ?
H00S C00O H00T 109.5 . . ?
C00M C00P C00N 120.3(4) . . ?
C00M C00P H00U 119.8 . . ?
C00N C00P H00U 119.8 . . ?
C00F C00Q H00V 109.5 . . ?
C00F C00Q H00W 109.5 . . ?
C00F C00Q H00X 109.5 . . ?
H00V C00Q H00W 109.5 . . ?
H00V C00Q H00X 109.5 . . ?
H00W C00Q H00X 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 C005 C008 C007 178.09(18) . . . . ?
O001 C005 C008 C009 -59.2(2) . . . . ?
O001 C005 C008 C00C 60.3(2) . . . . ?
O002 C005 C008 C007 -0.5(3) . . . . ?
O002 C005 C008 C009 122.2(2) . . . . ?
O002 C005 C008 C00C -118.2(3) . . . . ?
N003 C006 C00B C00K -176.6(3) . . . . ?
N003 C006 C00D C00J 176.0(3) . . . . ?
O004 C007 C008 C005 99.3(3) . . . . ?
O004 C007 C008 C009 -22.1(4) . . . . ?
O004 C007 C008 C00C -142.3(3) . . . . ?
O004 C007 C00A C00E 170.6(3) . . . . ?
O004 C007 C00A C00H -9.4(4) . . . . ?
C005 O001 C00F C00I -59.1(4) . . . . ?
C005 O001 C00F C00O -177.2(3) . . . . ?
C005 O001 C00F C00Q 65.5(4) . . . . ?
C005 C008 C009 N003 -54.1(3) . . . . ?
C005 C008 C00C C00G 58.2(3) . . . . ?
C006 N003 C009 C008 169.8(2) . . . . ?
C006 C00B C00K C00L 0.1(5) . . . . ?
C006 C00D C00J C00L 1.3(6) . . . . ?
C007 C008 C009 N003 65.3(3) . . . . ?
C007 C008 C00C C00G -58.4(3) . . . . ?
C007 C00A C00E C00G 0.5(4) . . . . ?
C007 C00A C00E C00M 179.2(3) . . . . ?
C007 C00A C00H C00N -179.7(3) . . . . ?
C008 C007 C00A C00E -8.2(4) . . . . ?
C008 C007 C00A C00H 171.7(2) . . . . ?
C008 C00C C00G C00E 52.4(3) . . . . ?
C009 N003 C006 C00B -20.1(4) . . . . ?
C009 N003 C006 C00D 161.7(2) . . . . ?
C009 C008 C00C C00G 179.0(2) . . . . ?
C00A C007 C008 C005 -81.8(3) . . . . ?
C00A C007 C008 C009 156.7(2) . . . . ?
C00A C007 C008 C00C 36.5(3) . . . . ?
C00A C00E C00G C00C -22.9(4) . . . . ?
C00A C00E C00M C00P 0.7(6) . . . . ?
C00A C00H C00N C00P 0.3(6) . . . . ?
C00B C006 C00D C00J -2.3(4) . . . . ?
C00B C00K C00L C00J -1.1(6) . . . . ?
C00C C008 C009 N003 -174.4(2) . . . . ?
C00D C006 C00B C00K 1.6(4) . . . . ?
C00D C00J C00L C00K 0.4(6) . . . . ?
C00E C00A C00H C00N 0.3(5) . . . . ?
C00E C00M C00P C00N -0.2(7) . . . . ?
C00F O001 C005 O002 -0.3(4) . . . . ?
C00F O001 C005 C008 -178.8(2) . . . . ?
C00G C00E C00M C00P 179.5(4) . . . . ?
C00H C00A C00E C00G -179.5(3) . . . . ?
C00H C00A C00E C00M -0.7(4) . . . . ?
C00H C00N C00P C00M -0.3(8) . . . . ?
C00M C00E C00G C00C 158.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-01-18
_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-lxj-nh-ph-5
_database_code_depnum_ccdc_archive 'CCDC 1480808'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_audit_creation_date             2016-05-19
_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(C22 H26 N2 O2)'
_chemical_formula_sum            'C44 H52 N4 O4'
_chemical_formula_weight         700.89
_chemical_absolute_configuration ad
_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                   9.20362(17)
_cell_length_b                   10.9688(3)
_cell_length_c                   19.3712(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.345(2)
_cell_angle_gamma                90
_cell_volume                     1923.78(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7712
_cell_measurement_temperature    295.1(5)
_cell_measurement_theta_max      72.5870
_cell_measurement_theta_min      4.6250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84493
_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    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18988
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.586
_diffrn_reflns_theta_min         4.641
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.1(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   53.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega    7.00  108.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   19.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega    7.00  108.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   19.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00  104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   18.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00  104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   23.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
 10 omega  -31.00   53.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   10.00  104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   81.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 15 omega   90.00  175.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 17 omega   91.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 18 omega   71.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
 19 omega   94.00  121.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega  149.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   46.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 60

#__ type_ start__ end____ width___ exp.time_
 22 omega   87.00  118.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 23 omega   90.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega  124.00  171.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
 25 omega   82.00  108.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   88.00  117.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 27 omega   88.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   81.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   90.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega  121.00  171.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 31 omega   89.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 32 omega   88.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   90.00  138.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
 35 omega   97.00  125.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 36 omega   94.00  120.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega  131.00  157.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 26
;
_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      -0.1448243000
_diffrn_orient_matrix_UB_12      0.0483572000
_diffrn_orient_matrix_UB_13      0.0191168000
_diffrn_orient_matrix_UB_21      -0.0841515000
_diffrn_orient_matrix_UB_22      -0.0384000000
_diffrn_orient_matrix_UB_23      -0.0728103000
_diffrn_orient_matrix_UB_31      -0.0298723000
_diffrn_orient_matrix_UB_32      -0.1261500000
_diffrn_orient_matrix_UB_33      0.0295056000
_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         0.701
_reflns_Friedel_fraction_full    0.813
_reflns_Friedel_fraction_max     0.770
_reflns_number_gt                6312
_reflns_number_total             6766
_reflns_odcompleteness_completeness 99.59
_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         0.242
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2365 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.043
_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)+(0.1050P)²+0.1367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1523
_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 Secondary CH2 refined with riding coordinates:
 C00F(H00G,H00H), C00L(H00A,H00B), C00P(H00I,H00J), C00R(H00K,H00L), C00T(H00C,
 H00D), C00W(H00E,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), N007(H007), N008(H008), C00Q(H00Q), C00S(H00S),
 C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C011(H011), C012(H012),
 C014(H014), C015(H015), C017(H017), C018(H018), C019(H019), C01C(H01J),
 C01D(H01S), C01E(H01T), C01F(H01K), C01G(H01L)
2.c Idealised Me refined as rotating group:
 C00Z(H00M,H00N,H00O), C010(H01A,H01B,H01C), C013(H01D,H01E,H01F), C016(H01G,
 H01H,H01I), C01A(H01M,H01N,H01O), C01B(H01P,H01Q,H01R)
;
_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 0.6122(2) 0.4976(2) 0.94021(11) 0.0494(5) Uani 1 1 d . . . . .
O002 O 0.2812(2) 0.4841(2) 0.96834(13) 0.0607(6) Uani 1 1 d . . . . .
O003 O 0.6175(2) 0.2352(2) 0.42635(12) 0.0574(5) Uani 1 1 d . . . . .
O004 O 0.2834(3) 0.2238(2) 0.44702(13) 0.0636(6) Uani 1 1 d . . . . .
N005 N 0.7203(2) 0.6455(2) 1.01381(12) 0.0448(5) Uani 1 1 d . . . . .
H005 H 0.7005 0.7058 1.0390 0.054 Uiso 1 1 calc R . . . .
N006 N 0.5217(3) 0.7419(3) 1.10073(14) 0.0552(6) Uani 1 1 d . . . . .
H006 H 0.5293 0.8166 1.0884 0.066 Uiso 1 1 calc R . . . .
N007 N 0.7234(2) 0.3783(2) 0.50447(12) 0.0458(5) Uani 1 1 d . . . . .
H007 H 0.7029 0.4372 0.5304 0.055 Uiso 1 1 calc R . . . .
N008 N 0.5179(3) 0.4747(3) 0.58769(14) 0.0559(6) Uani 1 1 d . . . . .
H008 H 0.5275 0.5483 0.5738 0.067 Uiso 1 1 calc R . . . .
C009 C 0.6042(3) 0.5877(3) 0.97623(13) 0.0392(5) Uani 1 1 d . . . . .
C00A C 0.3342(3) 0.5653(3) 0.93847(15) 0.0449(6) Uani 1 1 d . . . . .
C00B C 0.8782(3) 0.6176(3) 1.01696(15) 0.0475(6) Uani 1 1 d . . . . .
C00C C 0.3634(3) 0.4351(3) 0.31508(16) 0.0526(7) Uani 1 1 d . . . . .
C00D C 0.2819(3) 0.5894(3) 0.86236(16) 0.0488(6) Uani 1 1 d . . . . .
C00E C 0.4589(3) 0.3865(3) 0.46625(14) 0.0432(6) Uani 1 1 d . . . . .
C00F C 0.4238(4) 0.3915(3) 0.54163(17) 0.0538(7) Uani 1 1 d . . . . .
H00G H 0.3217 0.4160 0.5390 0.065 Uiso 1 1 calc R . . . .
H00H H 0.4347 0.3103 0.5618 0.065 Uiso 1 1 calc R . . . .
C00G C 0.5935(3) 0.4396(3) 0.65384(15) 0.0486(6) Uani 1 1 d . . . . .
C00H C 0.3397(3) 0.3079(3) 0.42091(15) 0.0469(6) Uani 1 1 d . . . . .
C00I C 0.6083(3) 0.3231(3) 0.46406(14) 0.0415(5) Uani 1 1 d . . . . .
C00J C 0.3488(3) 0.6779(3) 0.82677(17) 0.0529(7) Uani 1 1 d . . . . .
C00K C 0.2925(3) 0.3417(3) 0.34563(16) 0.0504(7) Uani 1 1 d . . . . .
C00L C 0.4223(3) 0.6618(3) 1.05475(17) 0.0556(7) Uani 1 1 d . . . . .
H00A H 0.3223 0.6918 1.0521 0.067 Uiso 1 1 calc R . . . .
H00B H 0.4269 0.5815 1.0760 0.067 Uiso 1 1 calc R . . . .
C00M C 0.6048(3) 0.7028(3) 1.16376(16) 0.0531(7) Uani 1 1 d . . . . .
C00N C 0.4533(3) 0.6487(3) 0.97930(15) 0.0438(6) Uani 1 1 d . . . . .
C00O C 0.8815(3) 0.3487(3) 0.50910(17) 0.0537(7) Uani 1 1 d . . . . .
C00P C 0.4601(3) 0.5144(3) 0.43439(16) 0.0501(6) Uani 1 1 d . . . . .
H00I H 0.3670 0.5547 0.4361 0.060 Uiso 1 1 calc R . . . .
H00J H 0.5385 0.5622 0.4619 0.060 Uiso 1 1 calc R . . . .
C00Q C 0.1667(4) 0.5193(3) 0.82587(19) 0.0593(8) Uani 1 1 d . . . . .
H00Q H 0.1214 0.4611 0.8498 0.071 Uiso 1 1 calc R . . . .
C00R C 0.4835(3) 0.5082(3) 0.35886(17) 0.0533(7) Uani 1 1 d . . . . .
H00K H 0.4841 0.5900 0.3399 0.064 Uiso 1 1 calc R . . . .
H00L H 0.5785 0.4710 0.3573 0.064 Uiso 1 1 calc R . . . .
C00S C 0.1770(4) 0.2779(4) 0.30580(19) 0.0648(9) Uani 1 1 d . . . . .
H00S H 0.1302 0.2163 0.3266 0.078 Uiso 1 1 calc R . . . .
C00T C 0.4488(3) 0.7740(3) 0.94246(17) 0.0527(7) Uani 1 1 d . . . . .
H00C H 0.3550 0.8134 0.9439 0.063 Uiso 1 1 calc R . . . .
H00D H 0.5268 0.8255 0.9672 0.063 Uiso 1 1 calc R . . . .
C00U C 0.1194(4) 0.5352(4) 0.7550(2) 0.0726(11) Uani 1 1 d . . . . .
H00U H 0.0414 0.4889 0.7313 0.087 Uiso 1 1 calc R . . . .
C00V C 0.7395(5) 0.2988(4) 0.7322(2) 0.0775(11) Uani 1 1 d . . . . .
H00V H 0.7851 0.2232 0.7401 0.093 Uiso 1 1 calc R . . . .
C00W C 0.4683(4) 0.7592(3) 0.86634(18) 0.0573(7) Uani 1 1 d . . . . .
H00E H 0.4639 0.8386 0.8440 0.069 Uiso 1 1 calc R . . . .
H00F H 0.5644 0.7239 0.8650 0.069 Uiso 1 1 calc R . . . .
C00X C 0.6107(4) 0.5235(4) 0.70795(18) 0.0616(8) Uani 1 1 d . . . . .
H00X H 0.5691 0.6007 0.7001 0.074 Uiso 1 1 calc R . . . .
C00Y C 0.6592(4) 0.3258(4) 0.66609(19) 0.0643(8) Uani 1 1 d . . . . .
H00Y H 0.6497 0.2681 0.6304 0.077 Uiso 1 1 calc R . . . .
C00Z C 0.9627(4) 0.4331(5) 0.5663(2) 0.0719(10) Uani 1 1 d . . . . .
H00M H 0.9390 0.5164 0.5539 0.108 Uiso 1 1 calc GR . . . .
H00N H 1.0673 0.4210 0.5709 0.108 Uiso 1 1 calc GR . . . .
H00O H 0.9327 0.4148 0.6102 0.108 Uiso 1 1 calc GR . . . .
C010 C 0.9204(4) 0.6485(5) 0.94680(19) 0.0711(11) Uani 1 1 d . . . . .
H01A H 0.8673 0.5964 0.9111 0.107 Uiso 1 1 calc GR . . . .
H01B H 1.0246 0.6366 0.9496 0.107 Uiso 1 1 calc GR . . . .
H01C H 0.8959 0.7320 0.9353 0.107 Uiso 1 1 calc GR . . . .
C011 C 0.3005(4) 0.6911(4) 0.75479(19) 0.0685(10) Uani 1 1 d . . . . .
H011 H 0.3449 0.7489 0.7302 0.082 Uiso 1 1 calc R . . . .
C012 C 0.6653(4) 0.5859(4) 1.1714(2) 0.0678(9) Uani 1 1 d . . . . .
H012 H 0.6423 0.5297 1.1351 0.081 Uiso 1 1 calc R . . . .
C013 C 0.9121(4) 0.4854(4) 1.0362(2) 0.0719(10) Uani 1 1 d . . . . .
H01D H 0.8909 0.4696 1.0821 0.108 Uiso 1 1 calc GR . . . .
H01E H 1.0146 0.4694 1.0360 0.108 Uiso 1 1 calc GR . . . .
H01F H 0.8523 0.4335 1.0026 0.108 Uiso 1 1 calc GR . . . .
C014 C 0.3172(5) 0.4596(4) 0.24416(19) 0.0694(10) Uani 1 1 d . . . . .
H014 H 0.3642 0.5203 0.2229 0.083 Uiso 1 1 calc R . . . .
C015 C 0.2028(5) 0.3952(5) 0.2049(2) 0.0810(13) Uani 1 1 d . . . . .
H015 H 0.1738 0.4126 0.1574 0.097 Uiso 1 1 calc R . . . .
C016 C 0.9615(3) 0.7005(4) 1.07397(19) 0.0653(9) Uani 1 1 d . . . . .
H01G H 0.9430 0.7842 1.0607 0.098 Uiso 1 1 calc GR . . . .
H01H H 1.0655 0.6843 1.0797 0.098 Uiso 1 1 calc GR . . . .
H01I H 0.9284 0.6852 1.1174 0.098 Uiso 1 1 calc GR . . . .
C017 C 0.6365(5) 0.7830(4) 1.21962(19) 0.0726(11) Uani 1 1 d . . . . .
H017 H 0.5938 0.8601 1.2164 0.087 Uiso 1 1 calc R . . . .
C018 C 0.1877(5) 0.6196(5) 0.7196(2) 0.0758(12) Uani 1 1 d . . . . .
H018 H 0.1577 0.6287 0.6714 0.091 Uiso 1 1 calc R . . . .
C019 C 0.1307(5) 0.3046(5) 0.2357(2) 0.0815(13) Uani 1 1 d . . . . .
H019 H 0.0520 0.2624 0.2094 0.098 Uiso 1 1 calc R . . . .
C01A C 0.9261(4) 0.3797(5) 0.4390(2) 0.0752(11) Uani 1 1 d . . . . .
H01M H 0.8652 0.3350 0.4021 0.113 Uiso 1 1 calc GR . . . .
H01N H 1.0277 0.3582 0.4405 0.113 Uiso 1 1 calc GR . . . .
H01O H 0.9134 0.4656 0.4301 0.113 Uiso 1 1 calc GR . . . .
C01B C 0.9119(4) 0.2173(5) 0.5292(3) 0.0862(13) Uani 1 1 d . . . . .
H01P H 0.8935 0.2039 0.5759 0.129 Uiso 1 1 calc GR . . . .
H01Q H 1.0131 0.1985 0.5276 0.129 Uiso 1 1 calc GR . . . .
H01R H 0.8484 0.1656 0.4969 0.129 Uiso 1 1 calc GR . . . .
C01C C 0.7595(6) 0.5528(5) 1.2326(3) 0.0928(16) Uani 1 1 d . . . . .
H01J H 0.8002 0.4749 1.2370 0.111 Uiso 1 1 calc R . . . .
C01D C 0.7526(6) 0.3815(5) 0.7861(2) 0.0877(14) Uani 1 1 d . . . . .
H01S H 0.8040 0.3615 0.8304 0.105 Uiso 1 1 calc R . . . .
C01E C 0.6889(6) 0.4944(5) 0.7735(2) 0.0849(13) Uani 1 1 d . . . . .
H01T H 0.6985 0.5517 0.8094 0.102 Uiso 1 1 calc R . . . .
C01F C 0.7309(6) 0.7489(6) 1.2799(2) 0.0987(18) Uani 1 1 d . . . . .
H01K H 0.7529 0.8045 1.3165 0.118 Uiso 1 1 calc R . . . .
C01G C 0.7932(7) 0.6355(7) 1.2873(3) 0.112(2) Uani 1 1 d . . . . .
H01L H 0.8571 0.6142 1.3283 0.135 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
O001 C009 1.220(4) . ?
O002 C00A 1.212(4) . ?
O003 C00I 1.221(4) . ?
O004 C00H 1.212(4) . ?
N005 H005 0.8600 . ?
N005 C009 1.340(4) . ?
N005 C00B 1.476(3) . ?
N006 H006 0.8600 . ?
N006 C00L 1.452(4) . ?
N006 C00M 1.387(4) . ?
N007 H007 0.8600 . ?
N007 C00I 1.343(4) . ?
N007 C00O 1.478(3) . ?
N008 H008 0.8600 . ?
N008 C00F 1.450(4) . ?
N008 C00G 1.398(4) . ?
C009 C00N 1.553(3) . ?
C00A C00D 1.490(4) . ?
C00A C00N 1.533(4) . ?
C00B C010 1.517(4) . ?
C00B C013 1.516(6) . ?
C00B C016 1.526(4) . ?
C00C C00K 1.401(5) . ?
C00C C00R 1.499(5) . ?
C00C C014 1.389(5) . ?
C00D C00J 1.397(5) . ?
C00D C00Q 1.395(5) . ?
C00E C00F 1.552(4) . ?
C00E C00H 1.540(4) . ?
C00E C00I 1.549(4) . ?
C00E C00P 1.533(4) . ?
C00F H00G 0.9700 . ?
C00F H00H 0.9700 . ?
C00G C00X 1.382(5) . ?
C00G C00Y 1.390(5) . ?
C00H C00K 1.492(4) . ?
C00J C00W 1.513(5) . ?
C00J C011 1.393(5) . ?
C00K C00S 1.386(5) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00L C00N 1.545(4) . ?
C00M C012 1.396(6) . ?
C00M C017 1.384(5) . ?
C00N C00T 1.545(4) . ?
C00O C00Z 1.532(5) . ?
C00O C01A 1.527(5) . ?
C00O C01B 1.507(6) . ?
C00P H00I 0.9700 . ?
C00P H00J 0.9700 . ?
C00P C00R 1.518(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.374(5) . ?
C00R H00K 0.9700 . ?
C00R H00L 0.9700 . ?
C00S H00S 0.9300 . ?
C00S C019 1.380(6) . ?
C00T H00C 0.9700 . ?
C00T H00D 0.9700 . ?
C00T C00W 1.526(5) . ?
C00U H00U 0.9300 . ?
C00U C018 1.371(7) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.390(6) . ?
C00V C01D 1.371(7) . ?
C00W H00E 0.9700 . ?
C00W H00F 0.9700 . ?
C00X H00X 0.9300 . ?
C00X C01E 1.380(6) . ?
C00Y H00Y 0.9300 . ?
C00Z H00M 0.9600 . ?
C00Z H00N 0.9600 . ?
C00Z H00O 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H011 0.9300 . ?
C011 C018 1.380(7) . ?
C012 H012 0.9300 . ?
C012 C01C 1.386(6) . ?
C013 H01D 0.9600 . ?
C013 H01E 0.9600 . ?
C013 H01F 0.9600 . ?
C014 H014 0.9300 . ?
C014 C015 1.378(6) . ?
C015 H015 0.9300 . ?
C015 C019 1.388(7) . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C017 H017 0.9300 . ?
C017 C01F 1.376(6) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01M 0.9600 . ?
C01A H01N 0.9600 . ?
C01A H01O 0.9600 . ?
C01B H01P 0.9600 . ?
C01B H01Q 0.9600 . ?
C01B H01R 0.9600 . ?
C01C H01J 0.9300 . ?
C01C C01G 1.387(10) . ?
C01D H01S 0.9300 . ?
C01D C01E 1.373(8) . ?
C01E H01T 0.9300 . ?
C01F H01K 0.9300 . ?
C01F C01G 1.366(10) . ?
C01G H01L 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
C009 N005 H005 116.3 . . ?
C009 N005 C00B 127.4(2) . . ?
C00B N005 H005 116.3 . . ?
C00L N006 H006 118.7 . . ?
C00M N006 H006 118.7 . . ?
C00M N006 C00L 122.7(3) . . ?
C00I N007 H007 116.5 . . ?
C00I N007 C00O 126.9(3) . . ?
C00O N007 H007 116.5 . . ?
C00F N008 H008 118.8 . . ?
C00G N008 H008 118.8 . . ?
C00G N008 C00F 122.3(3) . . ?
O001 C009 N005 124.8(2) . . ?
O001 C009 C00N 121.2(2) . . ?
N005 C009 C00N 114.0(2) . . ?
O002 C00A C00D 121.1(3) . . ?
O002 C00A C00N 120.3(3) . . ?
C00D C00A C00N 118.6(3) . . ?
N005 C00B C010 109.0(2) . . ?
N005 C00B C013 111.5(3) . . ?
N005 C00B C016 105.6(2) . . ?
C010 C00B C016 109.8(3) . . ?
C013 C00B C010 111.1(3) . . ?
C013 C00B C016 109.7(3) . . ?
C00K C00C C00R 120.3(3) . . ?
C014 C00C C00K 118.4(3) . . ?
C014 C00C C00R 121.3(3) . . ?
C00J C00D C00A 121.3(3) . . ?
C00Q C00D C00A 119.0(3) . . ?
C00Q C00D C00J 119.7(3) . . ?
C00H C00E C00F 108.0(2) . . ?
C00H C00E C00I 106.1(2) . . ?
C00I C00E C00F 112.1(2) . . ?
C00P C00E C00F 111.4(2) . . ?
C00P C00E C00H 109.8(2) . . ?
C00P C00E C00I 109.2(2) . . ?
N008 C00F C00E 113.5(3) . . ?
N008 C00F H00G 108.9 . . ?
N008 C00F H00H 108.9 . . ?
C00E C00F H00G 108.9 . . ?
C00E C00F H00H 108.9 . . ?
H00G C00F H00H 107.7 . . ?
C00X C00G N008 118.8(3) . . ?
C00X C00G C00Y 118.8(3) . . ?
C00Y C00G N008 122.2(3) . . ?
O004 C00H C00E 120.2(3) . . ?
O004 C00H C00K 121.7(3) . . ?
C00K C00H C00E 118.1(3) . . ?
O003 C00I N007 125.0(3) . . ?
O003 C00I C00E 121.9(2) . . ?
N007 C00I C00E 113.1(2) . . ?
C00D C00J C00W 120.3(3) . . ?
C011 C00J C00D 118.5(3) . . ?
C011 C00J C00W 121.2(3) . . ?
C00C C00K C00H 121.2(3) . . ?
C00S C00K C00C 120.2(3) . . ?
C00S C00K C00H 118.6(3) . . ?
N006 C00L H00A 108.4 . . ?
N006 C00L H00B 108.4 . . ?
N006 C00L C00N 115.7(3) . . ?
H00A C00L H00B 107.4 . . ?
C00N C00L H00A 108.4 . . ?
C00N C00L H00B 108.4 . . ?
N006 C00M C012 121.6(3) . . ?
C017 C00M N006 119.8(4) . . ?
C017 C00M C012 118.5(4) . . ?
C00A C00N C009 106.5(2) . . ?
C00A C00N C00L 107.9(2) . . ?
C00A C00N C00T 109.6(2) . . ?
C00L C00N C009 113.2(2) . . ?
C00T C00N C009 108.4(2) . . ?
C00T C00N C00L 111.1(3) . . ?
N007 C00O C00Z 105.0(3) . . ?
N007 C00O C01A 108.4(3) . . ?
N007 C00O C01B 111.2(3) . . ?
C01A C00O C00Z 109.6(3) . . ?
C01B C00O C00Z 110.3(3) . . ?
C01B C00O C01A 112.1(4) . . ?
C00E C00P H00I 109.4 . . ?
C00E C00P H00J 109.4 . . ?
H00I C00P H00J 108.0 . . ?
C00R C00P C00E 111.1(3) . . ?
C00R C00P H00I 109.4 . . ?
C00R C00P H00J 109.4 . . ?
C00D C00Q H00Q 119.6 . . ?
C00U C00Q C00D 120.8(4) . . ?
C00U C00Q H00Q 119.6 . . ?
C00C C00R C00P 110.6(3) . . ?
C00C C00R H00K 109.5 . . ?
C00C C00R H00L 109.5 . . ?
C00P C00R H00K 109.5 . . ?
C00P C00R H00L 109.5 . . ?
H00K C00R H00L 108.1 . . ?
C00K C00S H00S 119.6 . . ?
C019 C00S C00K 120.7(4) . . ?
C019 C00S H00S 119.6 . . ?
C00N C00T H00C 109.5 . . ?
C00N C00T H00D 109.5 . . ?
H00C C00T H00D 108.1 . . ?
C00W C00T C00N 110.8(3) . . ?
C00W C00T H00C 109.5 . . ?
C00W C00T H00D 109.5 . . ?
C00Q C00U H00U 120.2 . . ?
C018 C00U C00Q 119.6(4) . . ?
C018 C00U H00U 120.2 . . ?
C00Y C00V H00V 119.3 . . ?
C01D C00V H00V 119.3 . . ?
C01D C00V C00Y 121.3(4) . . ?
C00J C00W C00T 110.5(3) . . ?
C00J C00W H00E 109.5 . . ?
C00J C00W H00F 109.5 . . ?
C00T C00W H00E 109.5 . . ?
C00T C00W H00F 109.5 . . ?
H00E C00W H00F 108.1 . . ?
C00G C00X H00X 119.6 . . ?
C01E C00X C00G 120.9(4) . . ?
C01E C00X H00X 119.6 . . ?
C00G C00Y C00V 119.4(4) . . ?
C00G C00Y H00Y 120.3 . . ?
C00V C00Y H00Y 120.3 . . ?
C00O C00Z H00M 109.5 . . ?
C00O C00Z H00N 109.5 . . ?
C00O C00Z H00O 109.5 . . ?
H00M C00Z H00N 109.5 . . ?
H00M C00Z H00O 109.5 . . ?
H00N C00Z H00O 109.5 . . ?
C00B C010 H01A 109.5 . . ?
C00B C010 H01B 109.5 . . ?
C00B C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00J C011 H011 119.6 . . ?
C018 C011 C00J 120.8(4) . . ?
C018 C011 H011 119.6 . . ?
C00M C012 H012 119.8 . . ?
C01C C012 C00M 120.5(4) . . ?
C01C C012 H012 119.8 . . ?
C00B C013 H01D 109.5 . . ?
C00B C013 H01E 109.5 . . ?
C00B C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00C C014 H014 119.5 . . ?
C015 C014 C00C 121.0(4) . . ?
C015 C014 H014 119.5 . . ?
C014 C015 H015 119.8 . . ?
C014 C015 C019 120.4(4) . . ?
C019 C015 H015 119.8 . . ?
C00B C016 H01G 109.5 . . ?
C00B C016 H01H 109.5 . . ?
C00B C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00M C017 H017 119.9 . . ?
C01F C017 C00M 120.2(5) . . ?
C01F C017 H017 119.9 . . ?
C00U C018 C011 120.5(3) . . ?
C00U C018 H018 119.7 . . ?
C011 C018 H018 119.7 . . ?
C00S C019 C015 119.2(4) . . ?
C00S C019 H019 120.4 . . ?
C015 C019 H019 120.4 . . ?
C00O C01A H01M 109.5 . . ?
C00O C01A H01N 109.5 . . ?
C00O C01A H01O 109.5 . . ?
H01M C01A H01N 109.5 . . ?
H01M C01A H01O 109.5 . . ?
H01N C01A H01O 109.5 . . ?
C00O C01B H01P 109.5 . . ?
C00O C01B H01Q 109.5 . . ?
C00O C01B H01R 109.5 . . ?
H01P C01B H01Q 109.5 . . ?
H01P C01B H01R 109.5 . . ?
H01Q C01B H01R 109.5 . . ?
C012 C01C H01J 119.9 . . ?
C012 C01C C01G 120.1(5) . . ?
C01G C01C H01J 119.9 . . ?
C00V C01D H01S 120.5 . . ?
C00V C01D C01E 119.0(4) . . ?
C01E C01D H01S 120.5 . . ?
C00X C01E H01T 119.7 . . ?
C01D C01E C00X 120.5(4) . . ?
C01D C01E H01T 119.7 . . ?
C017 C01F H01K 119.1 . . ?
C01G C01F C017 121.7(5) . . ?
C01G C01F H01K 119.1 . . ?
C01C C01G H01L 120.5 . . ?
C01F C01G C01C 118.9(5) . . ?
C01F C01G H01L 120.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-05-18
_olex2_submission_special_instructions 'No special instructions were received'
