# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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-ly-3c1
_database_code_depnum_ccdc_archive 'CCDC 1438596'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-11-24
_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         'C23 H20 Cl N O2'
_chemical_formula_sum            'C23 H20 Cl N O2'
_chemical_formula_weight         377.85
_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'
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      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                   9.4627(2)
_cell_length_b                   11.1519(3)
_cell_length_c                   18.1676(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1917.18(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5313
_cell_measurement_temperature    294.39(10)
_cell_measurement_theta_max      72.4690
_cell_measurement_theta_min      3.9550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44016
_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    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10153
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.063
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         4.653
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.39(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 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   90.00   1.0000    4.2200
omega____ theta____ kappa____ phi______ frames
    -       36.4171 -125.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   75.00   1.0000    4.2200
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -99.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega  -33.00   55.00   1.0000    4.2200
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   90.00   1.0000    4.2200
omega____ theta____ kappa____ phi______ frames
    -       36.4171 -125.0000   90.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega   18.00  106.00   1.0000    4.2200
omega____ theta____ kappa____ phi______ frames
    -       36.4171   38.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  109.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega  100.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   98.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   91.00  176.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00  135.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00  116.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 15 omega   20.00  104.00   1.0000    4.2200
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 16 omega   10.00  104.00   1.0000    4.2200
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000 -120.0000 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      0.0829749000
_diffrn_orient_matrix_UB_12      0.0007470000
_diffrn_orient_matrix_UB_13      -0.0729433000
_diffrn_orient_matrix_UB_21      -0.0811855000
_diffrn_orient_matrix_UB_22      0.1127751000
_diffrn_orient_matrix_UB_23      -0.0245828000
_diffrn_orient_matrix_UB_31      0.1141596000
_diffrn_orient_matrix_UB_32      0.0797646000
_diffrn_orient_matrix_UB_33      0.0355744000
_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         0.736
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3199
_reflns_number_total             3423
_reflns_odcompleteness_completeness 99.85
_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         0.399
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1276 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.067
_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)+(0.0840P)²+0.1760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1296
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C008(H008), C00E(H00E), C00H(H00H)
2.b Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C00J(H00D,H00J), C00L(H00L,H00M)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00C), C00F(H00F), C00G(H00G), C00I(H00I), C00K(H00K), C00M(H00N),
 C00N(H00O), C00O(H00P), C00P(H00Q), C00Q(H00R), C00R(H00S)
;
_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
Cl00 Cl 0.23965(10) 0.55123(10) 0.73981(8) 0.0817(4) Uani 1 1 d . . . . .
O002 O 0.8952(3) 0.4207(2) 0.79761(16) 0.0628(7) Uani 1 1 d . . . . .
O003 O 0.8931(4) 0.5040(3) 0.64729(16) 0.0764(9) Uani 1 1 d . . . . .
N004 N 0.8541(3) 0.6839(3) 0.70433(14) 0.0475(6) Uani 1 1 d . . . . .
C005 C 0.5769(3) 0.6594(3) 0.85378(16) 0.0440(6) Uani 1 1 d . . . . .
C006 C 0.8778(3) 0.5233(3) 0.78097(17) 0.0446(7) Uani 1 1 d . . . . .
C007 C 0.8449(3) 0.7347(3) 0.77776(16) 0.0455(6) Uani 1 1 d . . . . .
H00A H 0.7575 0.7791 0.7836 0.055 Uiso 1 1 calc R . . . .
H00B H 0.9236 0.7885 0.7868 0.055 Uiso 1 1 calc R . . . .
C008 C 0.7129(3) 0.6020(3) 0.87848(17) 0.0439(6) Uani 1 1 d . . . . .
H008 H 0.6973 0.5154 0.8747 0.053 Uiso 1 1 calc R . . . .
C009 C 0.8773(3) 0.5663(3) 0.70119(18) 0.0507(7) Uani 1 1 d . . . . .
C00A C 0.4809(3) 0.5900(3) 0.81488(19) 0.0492(7) Uani 1 1 d . . . . .
H00C H 0.5006 0.5098 0.8052 0.059 Uiso 1 1 calc R . . . .
C00B C 0.8495(3) 0.6285(3) 0.83101(16) 0.0417(6) Uani 1 1 d . . . . .
C00C C 0.7064(4) 0.7851(3) 0.60857(17) 0.0521(7) Uani 1 1 d . . . . .
C00D C 0.3567(3) 0.6400(3) 0.7907(2) 0.0540(7) Uani 1 1 d . . . . .
C00E C 0.7674(4) 0.6240(3) 0.95893(18) 0.0571(8) Uani 1 1 d . . . . .
H00E H 0.7043 0.5961 0.9981 0.068 Uiso 1 1 calc R . . . .
C00F C 0.3206(3) 0.7569(3) 0.8045(2) 0.0603(9) Uani 1 1 d . . . . .
H00F H 0.2355 0.7887 0.7879 0.072 Uiso 1 1 calc R . . . .
C00G C 0.5419(4) 0.7790(3) 0.86768(19) 0.0550(8) Uani 1 1 d . . . . .
H00G H 0.6048 0.8278 0.8932 0.066 Uiso 1 1 calc R . . . .
C00H C 0.9650(4) 0.6423(3) 0.89254(18) 0.0530(8) Uani 1 1 d . . . . .
H00H H 1.0629 0.6292 0.8769 0.064 Uiso 1 1 calc R . . . .
C00I C 0.9347(5) 0.7617(4) 0.92846(19) 0.0633(9) Uani 1 1 d . . . . .
H00I H 0.9887 0.8310 0.9240 0.076 Uiso 1 1 calc R . . . .
C00J C 0.9095(4) 0.5576(4) 0.95332(19) 0.0605(8) Uani 1 1 d . . . . .
H00D H 0.8997 0.4752 0.9370 0.073 Uiso 1 1 calc R . . . .
H00J H 0.9646 0.5613 0.9983 0.073 Uiso 1 1 calc R . . . .
C00K C 0.4146(4) 0.8252(3) 0.8438(2) 0.0635(9) Uani 1 1 d . . . . .
H00K H 0.3921 0.9045 0.8545 0.076 Uiso 1 1 calc R . . . .
C00L C 0.8519(4) 0.7607(4) 0.63924(19) 0.0604(9) Uani 1 1 d . . . . .
H00L H 0.9087 0.7235 0.6011 0.072 Uiso 1 1 calc R . . . .
H00M H 0.8958 0.8367 0.6516 0.072 Uiso 1 1 calc R . . . .
C00M C 0.6929(5) 0.8694(4) 0.5535(2) 0.0709(10) Uani 1 1 d . . . . .
H00N H 0.7725 0.9105 0.5373 0.085 Uiso 1 1 calc R . . . .
C00N C 0.4460(5) 0.8351(5) 0.5455(2) 0.0767(12) Uani 1 1 d . . . . .
H00O H 0.3586 0.8515 0.5243 0.092 Uiso 1 1 calc R . . . .
C00O C 0.8190(5) 0.7499(4) 0.96689(19) 0.0658(10) Uani 1 1 d . . . . .
H00P H 0.7759 0.8098 0.9946 0.079 Uiso 1 1 calc R . . . .
C00P C 0.5865(5) 0.7273(5) 0.6313(2) 0.0716(11) Uani 1 1 d . . . . .
H00Q H 0.5923 0.6701 0.6685 0.086 Uiso 1 1 calc R . . . .
C00Q C 0.5641(6) 0.8937(4) 0.5221(3) 0.0836(14) Uani 1 1 d . . . . .
H00R H 0.5574 0.9504 0.4848 0.100 Uiso 1 1 calc R . . . .
C00R C 0.4571(5) 0.7529(5) 0.5999(3) 0.0820(13) Uani 1 1 d . . . . .
H00S H 0.3768 0.7131 0.6163 0.098 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
Cl00 C00D 1.750(4) . ?
O002 C006 1.195(4) . ?
O003 C009 1.210(4) . ?
N004 C007 1.452(4) . ?
N004 C009 1.331(4) . ?
N004 C00L 1.461(4) . ?
C005 C008 1.506(4) . ?
C005 C00A 1.388(5) . ?
C005 C00G 1.397(5) . ?
C006 C009 1.527(5) . ?
C006 C00B 1.508(4) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C007 C00B 1.530(4) . ?
C008 H008 0.9800 . ?
C008 C00B 1.582(4) . ?
C008 C00E 1.569(4) . ?
C00A H00C 0.9300 . ?
C00A C00D 1.373(5) . ?
C00B C00H 1.571(4) . ?
C00C C00L 1.510(5) . ?
C00C C00M 1.379(5) . ?
C00C C00P 1.369(6) . ?
C00D C00F 1.371(5) . ?
C00E H00E 0.9800 . ?
C00E C00J 1.539(5) . ?
C00E C00O 1.493(6) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.370(6) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.381(5) . ?
C00H H00H 0.9800 . ?
C00H C00I 1.511(5) . ?
C00H C00J 1.546(5) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.305(6) . ?
C00J H00D 0.9700 . ?
C00J H00J 0.9700 . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9700 . ?
C00L H00M 0.9700 . ?
C00M H00N 0.9300 . ?
C00M C00Q 1.372(7) . ?
C00N H00O 0.9300 . ?
C00N C00Q 1.363(8) . ?
C00N C00R 1.352(8) . ?
C00O H00P 0.9300 . ?
C00P H00Q 0.9300 . ?
C00P C00R 1.381(7) . ?
C00Q H00R 0.9300 . ?
C00R H00S 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
C007 N004 C00L 120.9(3) . . ?
C009 N004 C007 115.7(3) . . ?
C009 N004 C00L 123.1(3) . . ?
C00A C005 C008 118.3(3) . . ?
C00A C005 C00G 118.0(3) . . ?
C00G C005 C008 123.7(3) . . ?
O002 C006 C009 122.8(3) . . ?
O002 C006 C00B 128.1(3) . . ?
C00B C006 C009 109.1(3) . . ?
N004 C007 H00A 110.5 . . ?
N004 C007 H00B 110.5 . . ?
N004 C007 C00B 106.1(2) . . ?
H00A C007 H00B 108.7 . . ?
C00B C007 H00A 110.5 . . ?
C00B C007 H00B 110.5 . . ?
C005 C008 H008 105.6 . . ?
C005 C008 C00B 117.2(2) . . ?
C005 C008 C00E 119.5(3) . . ?
C00B C008 H008 105.6 . . ?
C00E C008 H008 105.6 . . ?
C00E C008 C00B 102.1(2) . . ?
O003 C009 N004 128.4(4) . . ?
O003 C009 C006 126.0(3) . . ?
N004 C009 C006 105.6(3) . . ?
C005 C00A H00C 120.1 . . ?
C00D C00A C005 119.8(3) . . ?
C00D C00A H00C 120.1 . . ?
C006 C00B C007 103.1(2) . . ?
C006 C00B C008 109.2(2) . . ?
C006 C00B C00H 112.4(2) . . ?
C007 C00B C008 117.8(2) . . ?
C007 C00B C00H 113.2(3) . . ?
C00H C00B C008 101.5(2) . . ?
C00M C00C C00L 118.4(3) . . ?
C00P C00C C00L 124.0(3) . . ?
C00P C00C C00M 117.6(4) . . ?
C00A C00D Cl00 118.7(3) . . ?
C00F C00D Cl00 118.5(3) . . ?
C00F C00D C00A 122.8(3) . . ?
C008 C00E H00E 115.3 . . ?
C00J C00E C008 98.6(3) . . ?
C00J C00E H00E 115.3 . . ?
C00O C00E C008 110.2(3) . . ?
C00O C00E H00E 115.3 . . ?
C00O C00E C00J 100.0(3) . . ?
C00D C00F H00F 121.3 . . ?
C00K C00F C00D 117.5(3) . . ?
C00K C00F H00F 121.3 . . ?
C005 C00G H00G 119.8 . . ?
C00K C00G C005 120.4(4) . . ?
C00K C00G H00G 119.8 . . ?
C00B C00H H00H 115.9 . . ?
C00I C00H C00B 105.2(3) . . ?
C00I C00H H00H 115.9 . . ?
C00I C00H C00J 99.5(3) . . ?
C00J C00H C00B 102.2(3) . . ?
C00J C00H H00H 115.9 . . ?
C00H C00I H00I 126.2 . . ?
C00O C00I C00H 107.6(3) . . ?
C00O C00I H00I 126.2 . . ?
C00E C00J C00H 92.8(3) . . ?
C00E C00J H00D 113.1 . . ?
C00E C00J H00J 113.1 . . ?
C00H C00J H00D 113.1 . . ?
C00H C00J H00J 113.1 . . ?
H00D C00J H00J 110.5 . . ?
C00F C00K C00G 121.5(3) . . ?
C00F C00K H00K 119.2 . . ?
C00G C00K H00K 119.2 . . ?
N004 C00L C00C 114.7(3) . . ?
N004 C00L H00L 108.6 . . ?
N004 C00L H00M 108.6 . . ?
C00C C00L H00L 108.6 . . ?
C00C C00L H00M 108.6 . . ?
H00L C00L H00M 107.6 . . ?
C00C C00M H00N 119.4 . . ?
C00Q C00M C00C 121.2(4) . . ?
C00Q C00M H00N 119.4 . . ?
C00Q C00N H00O 120.4 . . ?
C00R C00N H00O 120.4 . . ?
C00R C00N C00Q 119.2(4) . . ?
C00E C00O H00P 125.8 . . ?
C00I C00O C00E 108.5(3) . . ?
C00I C00O H00P 125.8 . . ?
C00C C00P H00Q 119.6 . . ?
C00C C00P C00R 120.8(4) . . ?
C00R C00P H00Q 119.6 . . ?
C00M C00Q H00R 119.9 . . ?
C00N C00Q C00M 120.3(4) . . ?
C00N C00Q H00R 119.9 . . ?
C00N C00R C00P 120.8(5) . . ?
C00N C00R H00S 119.6 . . ?
C00P C00R H00S 119.6 . . ?

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
Cl00 C00D C00F C00K -179.2(3) . . . . ?
O002 C006 C009 O003 0.5(5) . . . . ?
O002 C006 C009 N004 179.5(3) . . . . ?
O002 C006 C00B C007 177.2(3) . . . . ?
O002 C006 C00B C008 -56.9(4) . . . . ?
O002 C006 C00B C00H 55.0(4) . . . . ?
N004 C007 C00B C006 6.1(3) . . . . ?
N004 C007 C00B C008 -114.1(3) . . . . ?
N004 C007 C00B C00H 127.8(3) . . . . ?
C005 C008 C00B C006 -100.5(3) . . . . ?
C005 C008 C00B C007 16.5(4) . . . . ?
C005 C008 C00B C00H 140.7(3) . . . . ?
C005 C008 C00E C00J -175.4(3) . . . . ?
C005 C008 C00E C00O -71.4(4) . . . . ?
C005 C00A C00D Cl00 178.4(2) . . . . ?
C005 C00A C00D C00F -1.3(5) . . . . ?
C005 C00G C00K C00F -1.5(6) . . . . ?
C006 C00B C00H C00I 170.6(3) . . . . ?
C006 C00B C00H C00J -85.8(3) . . . . ?
C007 N004 C009 O003 -177.7(4) . . . . ?
C007 N004 C009 C006 3.3(4) . . . . ?
C007 N004 C00L C00C -89.9(4) . . . . ?
C007 C00B C00H C00I 54.3(3) . . . . ?
C007 C00B C00H C00J 157.9(3) . . . . ?
C008 C005 C00A C00D -179.2(3) . . . . ?
C008 C005 C00G C00K -179.5(3) . . . . ?
C008 C00B C00H C00I -72.9(3) . . . . ?
C008 C00B C00H C00J 30.7(3) . . . . ?
C008 C00E C00J C00H 61.9(3) . . . . ?
C008 C00E C00O C00I -69.2(4) . . . . ?
C009 N004 C007 C00B -6.2(4) . . . . ?
C009 N004 C00L C00C 96.4(4) . . . . ?
C009 C006 C00B C007 -4.5(3) . . . . ?
C009 C006 C00B C008 121.5(3) . . . . ?
C009 C006 C00B C00H -126.7(3) . . . . ?
C00A C005 C008 C00B 100.7(3) . . . . ?
C00A C005 C008 C00E -135.2(3) . . . . ?
C00A C005 C00G C00K 0.7(5) . . . . ?
C00A C00D C00F C00K 0.4(6) . . . . ?
C00B C006 C009 O003 -178.0(3) . . . . ?
C00B C006 C009 N004 1.1(3) . . . . ?
C00B C008 C00E C00J -44.3(3) . . . . ?
C00B C008 C00E C00O 59.8(3) . . . . ?
C00B C00H C00I C00O 71.5(4) . . . . ?
C00B C00H C00J C00E -57.5(3) . . . . ?
C00C C00M C00Q C00N 0.5(7) . . . . ?
C00C C00P C00R C00N 0.4(8) . . . . ?
C00D C00F C00K C00G 0.9(6) . . . . ?
C00E C008 C00B C006 127.0(3) . . . . ?
C00E C008 C00B C007 -116.0(3) . . . . ?
C00E C008 C00B C00H 8.1(3) . . . . ?
C00G C005 C008 C00B -79.2(4) . . . . ?
C00G C005 C008 C00E 45.0(4) . . . . ?
C00G C005 C00A C00D 0.7(5) . . . . ?
C00H C00I C00O C00E 0.2(4) . . . . ?
C00I C00H C00J C00E 50.4(3) . . . . ?
C00J C00E C00O C00I 33.9(4) . . . . ?
C00J C00H C00I C00O -34.1(4) . . . . ?
C00L N004 C007 C00B 179.6(3) . . . . ?
C00L N004 C009 O003 -3.7(6) . . . . ?
C00L N004 C009 C006 177.3(3) . . . . ?
C00L C00C C00M C00Q 178.5(4) . . . . ?
C00L C00C C00P C00R -178.9(4) . . . . ?
C00M C00C C00L N004 171.4(3) . . . . ?
C00M C00C C00P C00R 0.1(7) . . . . ?
C00O C00E C00J C00H -50.5(3) . . . . ?
C00P C00C C00L N004 -9.6(6) . . . . ?
C00P C00C C00M C00Q -0.6(6) . . . . ?
C00Q C00N C00R C00P -0.5(8) . . . . ?
C00R C00N C00Q C00M 0.0(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-11-23
_olex2_submission_special_instructions 'No special instructions were received'
