# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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-2jl1-100
_database_code_depnum_ccdc_archive 'CCDC 1037298'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_audit_creation_date             2014-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.25 svn.r3098 for OlexSys, GUI svn.r4951)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 N2 O4'
_chemical_formula_sum            'C30 H30 N2 O4'
_chemical_formula_weight         482.56
_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   17.4485(2)
_cell_length_b                   17.4485(2)
_cell_length_c                   16.7110(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5087.68(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6304
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4450
_cell_measurement_theta_min      5.0320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54114
_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    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.8
_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  0.0358
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13326
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         5.070
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -38.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -99.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -91.0000   26.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171 -125.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171 -125.0000   90.0000 67

#__ type_ start__ end____ width___ exp.time_
  8 omega    7.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   19.0000 -150.0000 101

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

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

#__ type_ start__ end____ width___ exp.time_
 11 omega   81.00  176.00   1.0000    3.9400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  109.00   1.0000    3.9400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   98.00   1.0000    3.9400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000    3.9400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   91.00  176.00   1.0000    3.9400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00  116.00   1.0000    3.9400
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   64.00   1.0000    3.9400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 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      -0.0784534000
_diffrn_orient_matrix_UB_12      -0.0102134000
_diffrn_orient_matrix_UB_13      -0.0408562000
_diffrn_orient_matrix_UB_21      -0.0079173000
_diffrn_orient_matrix_UB_22      -0.0800265000
_diffrn_orient_matrix_UB_23      0.0382114000
_diffrn_orient_matrix_UB_31      -0.0397190000
_diffrn_orient_matrix_UB_32      0.0359887000
_diffrn_orient_matrix_UB_33      0.0732186000
_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         0.715
_reflns_Friedel_fraction_full    0.768
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                3878
_reflns_number_total             4034
_reflns_odcompleteness_completeness 99.79
_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         0.285
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.028
_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)+(0.1048P)²+2.8745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1487
_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:
 C00K(H00K)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00P(H00E,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 N004(H004), C00C(H00C), C00D(H00D), C00G(H00G), C00I(H00I), C00J(H00J),
 C00L(H00L), C00N(H00N), C00R(H00R), C00S(H00S), C00V(H00V), C00X(H00X),
 C00Y(H00Y)
2.d Idealised Me refined as rotating group:
 C00T(H00H,H00M,H00O), C00U(H00P,H00Q,H00T), C00Z(H00U,H00W,H00Z), C010(H01A,
 H01B,H01C)
;
_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 0.05560(14) 0.41354(15) 0.45440(17) 0.0333(6) Uani 1 1 d . . . . .
O002 O 0.17360(15) 0.25445(16) 0.5070(2) 0.0398(7) Uani 1 1 d . . . . .
O003 O -0.00862(15) 0.36358(16) 0.66092(19) 0.0388(7) Uani 1 1 d . . . . .
N004 N 0.09676(16) 0.53543(18) 0.4873(2) 0.0298(7) Uani 1 1 d . . . . .
H004 H 0.0564 0.5607 0.4740 0.036 Uiso 1 1 calc R . . . .
N005 N 0.07991(17) 0.28842(16) 0.59639(19) 0.0280(7) Uani 1 1 d . . . . .
C006 C 0.1467(2) 0.3000(2) 0.5524(3) 0.0310(8) Uani 1 1 d . . . . .
C007 C 0.1049(2) 0.4593(2) 0.4777(2) 0.0285(7) Uani 1 1 d . . . . .
C008 C 0.16240(19) 0.5684(2) 0.5217(2) 0.0281(8) Uani 1 1 d . . . . .
C009 C 0.2171(2) 0.5120(2) 0.5336(2) 0.0290(8) Uani 1 1 d . . . . .
O00A O 0.3289(3) 0.6346(3) 0.2923(3) 0.0825(15) Uani 1 1 d . . . . .
C00B C 0.0548(2) 0.3548(2) 0.6354(2) 0.0295(8) Uani 1 1 d . . . . .
C00C C -0.0159(2) 0.2227(2) 0.5203(2) 0.0315(8) Uani 1 1 d . . . . .
H00C H -0.0141 0.2641 0.4852 0.038 Uiso 1 1 calc R . . . .
C00D C 0.1753(2) 0.6441(2) 0.5426(3) 0.0346(9) Uani 1 1 d . . . . .
H00D H 0.1383 0.6815 0.5345 0.041 Uiso 1 1 calc R . . . .
C00E C 0.03125(19) 0.2223(2) 0.5870(2) 0.0299(8) Uani 1 1 d . . . . .
C00F C 0.1226(2) 0.4081(2) 0.6394(2) 0.0295(8) Uani 1 1 d . . . . .
H00A H 0.1462 0.4062 0.6919 0.035 Uiso 1 1 calc R . . . .
H00B H 0.1070 0.4604 0.6284 0.035 Uiso 1 1 calc R . . . .
C00G C 0.2875(2) 0.5304(2) 0.5665(2) 0.0324(8) Uani 1 1 d . . . . .
H00G H 0.3246 0.4929 0.5745 0.039 Uiso 1 1 calc R . . . .
C00H C 0.0299(2) 0.1623(2) 0.6430(3) 0.0316(8) Uani 1 1 d . . . . .
C00I C -0.0656(2) 0.1628(2) 0.5050(3) 0.0344(9) Uani 1 1 d . . . . .
H00I H -0.0974 0.1634 0.4603 0.041 Uiso 1 1 calc R . . . .
C00J C -0.0666(2) 0.1019(2) 0.5580(3) 0.0349(9) Uani 1 1 d . . . . .
H00J H -0.0984 0.0602 0.5482 0.042 Uiso 1 1 calc R . . . .
C00K C 0.1787(2) 0.3792(2) 0.5747(2) 0.0306(8) Uani 1 1 d . . . . .
H00K H 0.2293 0.3724 0.5990 0.037 Uiso 1 1 calc R . . . .
C00L C -0.0211(2) 0.1027(2) 0.6250(3) 0.0366(9) Uani 1 1 d . . . . .
H00L H -0.0242 0.0615 0.6602 0.044 Uiso 1 1 calc R . . . .
C00M C 0.0803(2) 0.1582(2) 0.7187(3) 0.0369(9) Uani 1 1 d . . . . .
C00N C 0.2464(2) 0.6618(2) 0.5764(3) 0.0376(9) Uani 1 1 d . . . . .
H00N H 0.2566 0.7120 0.5919 0.045 Uiso 1 1 calc R . . . .
C00O C 0.1859(2) 0.4365(2) 0.5043(2) 0.0309(8) Uani 1 1 d . . . . .
C00P C 0.2324(2) 0.4066(3) 0.4311(3) 0.0379(9) Uani 1 1 d . . . . .
H00E H 0.2853 0.3989 0.4469 0.045 Uiso 1 1 calc R . . . .
H00F H 0.2118 0.3575 0.4144 0.045 Uiso 1 1 calc R . . . .
C00Q C 0.2295(2) 0.4622(3) 0.3610(3) 0.0458(11) Uani 1 1 d . . . . .
C00R C 0.3018(2) 0.6060(2) 0.5873(3) 0.0358(9) Uani 1 1 d . . . . .
H00R H 0.3492 0.6193 0.6088 0.043 Uiso 1 1 calc R . . . .
C00S C 0.2802(3) 0.5234(3) 0.3547(3) 0.0501(11) Uani 1 1 d . . . . .
H00S H 0.3173 0.5303 0.3940 0.060 Uiso 1 1 calc R . . . .
C00T C 0.0597(3) 0.0890(3) 0.7712(3) 0.0460(11) Uani 1 1 d . . . . .
H00H H 0.0068 0.0922 0.7866 0.069 Uiso 1 1 calc GR . . . .
H00M H 0.0913 0.0891 0.8182 0.069 Uiso 1 1 calc GR . . . .
H00O H 0.0682 0.0426 0.7416 0.069 Uiso 1 1 calc GR . . . .
C00U C 0.0708(3) 0.2288(3) 0.7725(3) 0.0469(11) Uani 1 1 d . . . . .
H00P H 0.0939 0.2724 0.7471 0.070 Uiso 1 1 calc GR . . . .
H00Q H 0.0954 0.2196 0.8230 0.070 Uiso 1 1 calc GR . . . .
H00T H 0.0173 0.2385 0.7810 0.070 Uiso 1 1 calc GR . . . .
C00V C 0.1753(3) 0.4535(4) 0.3015(3) 0.0598(14) Uani 1 1 d . . . . .
H00V H 0.1405 0.4132 0.3036 0.072 Uiso 1 1 calc R . . . .
C00W C 0.2767(3) 0.5750(4) 0.2901(3) 0.0650(16) Uani 1 1 d . . . . .
C00X C 0.2240(4) 0.5649(4) 0.2320(3) 0.074(2) Uani 1 1 d . . . . .
H00X H 0.2225 0.5979 0.1883 0.089 Uiso 1 1 calc R . . . .
C00Y C 0.1730(4) 0.5061(5) 0.2376(3) 0.077(2) Uani 1 1 d . . . . .
H00Y H 0.1358 0.5005 0.1982 0.092 Uiso 1 1 calc R . . . .
C00Z C 0.1646(3) 0.1505(3) 0.6938(3) 0.0523(12) Uani 1 1 d . . . . .
H00U H 0.1708 0.1056 0.6613 0.078 Uiso 1 1 calc GR . . . .
H00W H 0.1961 0.1463 0.7407 0.078 Uiso 1 1 calc GR . . . .
H00Z H 0.1796 0.1949 0.6637 0.078 Uiso 1 1 calc GR . . . .
C010 C 0.3292(5) 0.6880(5) 0.2274(5) 0.105(3) Uani 1 1 d . . . . .
H01A H 0.3424 0.6618 0.1788 0.158 Uiso 1 1 calc GR . . . .
H01B H 0.3662 0.7274 0.2378 0.158 Uiso 1 1 calc GR . . . .
H01C H 0.2793 0.7105 0.2221 0.158 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 1.238(5) . ?
O002 C006 1.195(5) . ?
O003 C00B 1.196(5) . ?
N004 H004 0.8600 . ?
N004 C007 1.345(5) . ?
N004 C008 1.404(5) . ?
N005 C006 1.392(5) . ?
N005 C00B 1.400(5) . ?
N005 C00E 1.441(5) . ?
C006 C00K 1.535(5) . ?
C007 C00O 1.534(5) . ?
C008 C009 1.385(5) . ?
C008 C00D 1.385(6) . ?
C009 C00G 1.384(5) . ?
C009 C00O 1.507(5) . ?
O00A C00W 1.383(9) . ?
O00A C010 1.429(8) . ?
C00B C00F 1.505(5) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.385(5) . ?
C00C C00I 1.382(6) . ?
C00D H00D 0.9300 . ?
C00D C00N 1.397(6) . ?
C00E C00H 1.404(6) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00F C00K 1.543(5) . ?
C00G H00G 0.9300 . ?
C00G C00R 1.386(6) . ?
C00H C00L 1.403(5) . ?
C00H C00M 1.543(6) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.383(6) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.372(6) . ?
C00K H00K 0.9800 . ?
C00K C00O 1.549(6) . ?
C00L H00L 0.9300 . ?
C00M C00T 1.534(6) . ?
C00M C00U 1.533(6) . ?
C00M C00Z 1.534(6) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.385(6) . ?
C00O C00P 1.557(5) . ?
C00P H00E 0.9700 . ?
C00P H00F 0.9700 . ?
C00P C00Q 1.522(7) . ?
C00Q C00S 1.391(8) . ?
C00Q C00V 1.381(7) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00W 1.406(7) . ?
C00T H00H 0.9600 . ?
C00T H00M 0.9600 . ?
C00T H00O 0.9600 . ?
C00U H00P 0.9600 . ?
C00U H00Q 0.9600 . ?
C00U H00T 0.9600 . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.409(9) . ?
C00W C00X 1.350(10) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.360(11) . ?
C00Y H00Y 0.9300 . ?
C00Z H00U 0.9600 . ?
C00Z H00W 0.9600 . ?
C00Z H00Z 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 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 N004 H004 124.3 . . ?
C007 N004 C008 111.5(3) . . ?
C008 N004 H004 124.3 . . ?
C006 N005 C00B 112.8(3) . . ?
C006 N005 C00E 123.5(3) . . ?
C00B N005 C00E 121.9(3) . . ?
O002 C006 N005 124.6(4) . . ?
O002 C006 C00K 127.5(4) . . ?
N005 C006 C00K 107.9(3) . . ?
O001 C007 N004 127.0(3) . . ?
O001 C007 C00O 124.4(3) . . ?
N004 C007 C00O 108.6(3) . . ?
C009 C008 N004 109.3(3) . . ?
C00D C008 N004 128.8(3) . . ?
C00D C008 C009 121.9(3) . . ?
C008 C009 C00O 109.0(3) . . ?
C00G C009 C008 120.3(4) . . ?
C00G C009 C00O 130.8(3) . . ?
C00W O00A C010 118.2(7) . . ?
O003 C00B N005 124.2(3) . . ?
O003 C00B C00F 129.2(3) . . ?
N005 C00B C00F 106.6(3) . . ?
C00E C00C H00C 119.4 . . ?
C00I C00C H00C 119.4 . . ?
C00I C00C C00E 121.1(4) . . ?
C008 C00D H00D 121.4 . . ?
C008 C00D C00N 117.3(4) . . ?
C00N C00D H00D 121.4 . . ?
C00C C00E N005 115.7(3) . . ?
C00C C00E C00H 122.1(3) . . ?
C00H C00E N005 122.2(3) . . ?
C00B C00F H00A 110.7 . . ?
C00B C00F H00B 110.7 . . ?
C00B C00F C00K 105.4(3) . . ?
H00A C00F H00B 108.8 . . ?
C00K C00F H00A 110.7 . . ?
C00K C00F H00B 110.7 . . ?
C009 C00G H00G 120.6 . . ?
C009 C00G C00R 118.7(3) . . ?
C00R C00G H00G 120.6 . . ?
C00E C00H C00M 124.9(3) . . ?
C00L C00H C00E 114.8(4) . . ?
C00L C00H C00M 120.2(4) . . ?
C00C C00I H00I 121.0 . . ?
C00C C00I C00J 118.1(4) . . ?
C00J C00I H00I 121.0 . . ?
C00I C00J H00J 119.7 . . ?
C00L C00J C00I 120.5(4) . . ?
C00L C00J H00J 119.7 . . ?
C006 C00K C00F 103.5(3) . . ?
C006 C00K H00K 108.7 . . ?
C006 C00K C00O 115.3(3) . . ?
C00F C00K H00K 108.7 . . ?
C00F C00K C00O 111.9(3) . . ?
C00O C00K H00K 108.7 . . ?
C00H C00L H00L 118.3 . . ?
C00J C00L C00H 123.3(4) . . ?
C00J C00L H00L 118.3 . . ?
C00T C00M C00H 111.9(3) . . ?
C00T C00M C00Z 108.1(4) . . ?
C00U C00M C00H 112.4(3) . . ?
C00U C00M C00T 105.8(4) . . ?
C00U C00M C00Z 109.4(4) . . ?
C00Z C00M C00H 109.1(4) . . ?
C00D C00N H00N 119.4 . . ?
C00R C00N C00D 121.1(4) . . ?
C00R C00N H00N 119.4 . . ?
C007 C00O C00K 108.2(3) . . ?
C007 C00O C00P 109.8(3) . . ?
C009 C00O C007 101.5(3) . . ?
C009 C00O C00K 110.4(3) . . ?
C009 C00O C00P 111.1(3) . . ?
C00K C00O C00P 115.0(3) . . ?
C00O C00P H00E 109.2 . . ?
C00O C00P H00F 109.2 . . ?
H00E C00P H00F 107.9 . . ?
C00Q C00P C00O 112.0(3) . . ?
C00Q C00P H00E 109.2 . . ?
C00Q C00P H00F 109.2 . . ?
C00S C00Q C00P 121.8(4) . . ?
C00V C00Q C00P 120.5(5) . . ?
C00V C00Q C00S 117.7(5) . . ?
C00G C00R H00R 119.7 . . ?
C00N C00R C00G 120.7(4) . . ?
C00N C00R H00R 119.7 . . ?
C00Q C00S H00S 119.2 . . ?
C00Q C00S C00W 121.5(5) . . ?
C00W C00S H00S 119.2 . . ?
C00M C00T H00H 109.5 . . ?
C00M C00T H00M 109.5 . . ?
C00M C00T H00O 109.5 . . ?
H00H C00T H00M 109.5 . . ?
H00H C00T H00O 109.5 . . ?
H00M C00T H00O 109.5 . . ?
C00M C00U H00P 109.5 . . ?
C00M C00U H00Q 109.5 . . ?
C00M C00U H00T 109.5 . . ?
H00P C00U H00Q 109.5 . . ?
H00P C00U H00T 109.5 . . ?
H00Q C00U H00T 109.5 . . ?
C00Q C00V H00V 120.2 . . ?
C00Q C00V C00Y 119.6(6) . . ?
C00Y C00V H00V 120.2 . . ?
O00A C00W C00S 115.7(6) . . ?
C00X C00W O00A 124.5(6) . . ?
C00X C00W C00S 119.8(7) . . ?
C00W C00X H00X 120.2 . . ?
C00W C00X C00Y 119.6(6) . . ?
C00Y C00X H00X 120.2 . . ?
C00V C00Y H00Y 119.1 . . ?
C00X C00Y C00V 121.7(6) . . ?
C00X C00Y H00Y 119.1 . . ?
C00M C00Z H00U 109.5 . . ?
C00M C00Z H00W 109.5 . . ?
C00M C00Z H00Z 109.5 . . ?
H00U C00Z H00W 109.5 . . ?
H00U C00Z H00Z 109.5 . . ?
H00W C00Z H00Z 109.5 . . ?
O00A C010 H01A 109.5 . . ?
O00A C010 H01B 109.5 . . ?
O00A C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
