# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_Compound1c
_database_code_depnum_ccdc_archive 'CCDC 1525986'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 Br2 N2 O4 S2'
_chemical_formula_sum            'C18 H14 Br2 N2 O4 S2'
_chemical_formula_weight         546.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.178(2)
_cell_length_b                   6.6380(6)
_cell_length_c                   24.262(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.235(5)
_cell_angle_gamma                90
_cell_volume                     3843.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.71

_exptl_crystal_description       'Needle shaped'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    4.465
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102462
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.596
_diffrn_reflns_theta_max         26.774
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4103
_reflns_number_gt                3479
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4103
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_restrained_S_all      0.804
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.83268(2) 1.08737(5) 0.53668(2) 0.01987(11) Uani 1 1 d . . . . .
Br2 Br 0.35801(2) 0.65201(5) 0.72620(2) 0.02020(11) Uani 1 1 d . . . . .
S1 S 0.68580(3) 0.53916(10) 0.67453(3) 0.01025(15) Uani 1 1 d . . . . .
S2 S 0.52875(3) 0.05937(9) 0.63039(3) 0.00988(15) Uani 1 1 d . . . . .
O2 O 0.69591(8) 0.3306(3) 0.66428(8) 0.0142(4) Uani 1 1 d . . . . .
O3 O 0.55106(8) -0.0857(3) 0.67202(8) 0.0144(4) Uani 1 1 d . . . . .
O4 O 0.49806(8) -0.0114(3) 0.57877(8) 0.0147(4) Uani 1 1 d . . . . .
O1 O 0.69097(8) 0.6136(3) 0.73027(8) 0.0162(4) Uani 1 1 d . . . . .
N009 N 0.62090(9) 0.5834(3) 0.64575(9) 0.0105(5) Uani 1 1 d . . . . .
H009 H 0.5975 0.6403 0.6653 0.013 Uiso 1 1 calc R U . . .
N00A N 0.58323(9) 0.1858(3) 0.61835(9) 0.0106(5) Uani 1 1 d . . . . .
H00A H 0.6156 0.1612 0.6396 0.013 Uiso 1 1 calc R U . . .
C16 C 0.40964(11) 0.4754(4) 0.70004(11) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.79031(11) 0.9201(4) 0.57774(12) 0.0138(6) Uani 1 1 d . . . . .
C18 C 0.50083(12) 0.4163(4) 0.67781(11) 0.0130(5) Uani 1 1 d . . . . .
H18 H 0.5380 0.4598 0.6766 0.016 Uiso 1 1 calc R U . . .
C3 C 0.76716(11) 1.0053(4) 0.62071(11) 0.0135(5) Uani 1 1 d . . . . .
H3 H 0.7727 1.1442 0.6293 0.016 Uiso 1 1 calc R U . . .
C5 C 0.72860(11) 0.6840(4) 0.63755(11) 0.0111(5) Uani 1 1 d . . . . .
C7 C 0.60224(10) 0.5291(4) 0.58857(11) 0.0108(5) Uani 1 1 d . . . . .
C1 C 0.78408(11) 0.7165(4) 0.56451(12) 0.0150(6) Uani 1 1 d . . . . .
H1 H 0.8012 0.6600 0.5355 0.018 Uiso 1 1 calc R U . . .
C15 C 0.39266(11) 0.2831(4) 0.68351(11) 0.0159(6) Uani 1 1 d . . . . .
H15 H 0.3560 0.2380 0.6866 0.019 Uiso 1 1 calc R U . . .
C4 C 0.73592(11) 0.8872(4) 0.65107(11) 0.0125(6) Uani 1 1 d . . . . .
H4 H 0.7197 0.9436 0.6807 0.015 Uiso 1 1 calc R U . . .
C17 C 0.46343(12) 0.5437(4) 0.69795(12) 0.0156(6) Uani 1 1 d . . . . .
H17 H 0.4744 0.6758 0.7102 0.019 Uiso 1 1 calc R U . . .
C12 C 0.58195(11) 0.3350(4) 0.57528(11) 0.0109(5) Uani 1 1 d . . . . .
C8 C 0.60229(11) 0.6706(4) 0.54678(12) 0.0141(6) Uani 1 1 d . . . . .
H8 H 0.6166 0.8019 0.5558 0.017 Uiso 1 1 calc R U . . .
C11 C 0.56261(11) 0.2840(4) 0.51967(11) 0.0132(5) Uani 1 1 d . . . . .
H11 H 0.5499 0.1511 0.5102 0.016 Uiso 1 1 calc R U . . .
C10 C 0.56204(11) 0.4285(4) 0.47838(12) 0.0148(6) Uani 1 1 d . . . . .
H10 H 0.5481 0.3946 0.4407 0.018 Uiso 1 1 calc R U . . .
C9 C 0.58142(11) 0.6214(4) 0.49138(12) 0.0143(6) Uani 1 1 d . . . . .
H9 H 0.5806 0.7198 0.4628 0.017 Uiso 1 1 calc R U . . .
C14 C 0.42977(12) 0.1566(4) 0.66232(12) 0.0151(6) Uani 1 1 d . . . . .
H14 H 0.4185 0.0249 0.6499 0.018 Uiso 1 1 calc R U . . .
C6 C 0.75248(11) 0.5983(4) 0.59449(12) 0.0140(6) Uani 1 1 d . . . . .
H6 H 0.7471 0.4594 0.5858 0.017 Uiso 1 1 calc R U . . .
C13 C 0.48380(11) 0.2251(4) 0.65946(11) 0.0109(5) Uani 1 1 d . . . . .


_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
Br1 C2 1.898(3) . ?
Br2 C16 1.895(3) . ?
S1 O1 1.426(2) . ?
S1 O2 1.435(2) . ?
S1 N009 1.638(2) . ?
S1 C5 1.760(3) . ?
S2 O4 1.4289(19) . ?
S2 O3 1.4366(19) . ?
S2 N00A 1.627(2) . ?
S2 C13 1.770(3) . ?
N009 C7 1.434(3) . ?
N009 H009 0.8800 . ?
N00A C12 1.436(3) . ?
N00A H00A 0.8800 . ?
C16 C17 1.386(4) . ?
C16 C15 1.381(4) . ?
C2 C3 1.381(4) . ?
C2 C1 1.392(4) . ?
C18 C17 1.383(4) . ?
C18 C13 1.386(4) . ?
C18 H18 0.9500 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C5 C6 1.393(4) . ?
C5 C4 1.393(4) . ?
C7 C8 1.383(4) . ?
C7 C12 1.398(4) . ?
C1 C6 1.381(4) . ?
C1 H1 0.9500 . ?
C15 C14 1.387(4) . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C12 C11 1.397(4) . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C11 C10 1.386(4) . ?
C11 H11 0.9500 . ?
C10 C9 1.382(4) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C14 C13 1.395(4) . ?
C14 H14 0.9500 . ?
C6 H6 0.9500 . ?

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
O1 S1 O2 120.47(12) . . ?
O1 S1 N009 105.92(12) . . ?
O2 S1 N009 106.10(11) . . ?
O1 S1 C5 108.96(12) . . ?
O2 S1 C5 107.96(12) . . ?
N009 S1 C5 106.62(12) . . ?
O4 S2 O3 118.65(12) . . ?
O4 S2 N00A 109.50(12) . . ?
O3 S2 N00A 104.39(12) . . ?
O4 S2 C13 106.72(12) . . ?
O3 S2 C13 108.76(12) . . ?
N00A S2 C13 108.51(12) . . ?
C7 N009 S1 119.89(18) . . ?
C7 N009 H009 120.1 . . ?
S1 N009 H009 120.1 . . ?
C12 N00A S2 124.24(18) . . ?
C12 N00A H00A 117.9 . . ?
S2 N00A H00A 117.9 . . ?
C17 C16 C15 121.9(3) . . ?
C17 C16 Br2 118.8(2) . . ?
C15 C16 Br2 119.2(2) . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 Br1 118.4(2) . . ?
C1 C2 Br1 119.6(2) . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 S1 120.5(2) . . ?
C4 C5 S1 118.1(2) . . ?
C8 C7 C12 119.9(2) . . ?
C8 C7 N009 120.1(2) . . ?
C12 C7 N009 119.9(2) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C11 C12 C7 119.8(2) . . ?
C11 C12 N00A 120.0(2) . . ?
C7 C12 N00A 120.1(2) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C18 C13 C14 121.0(3) . . ?
C18 C13 S2 121.8(2) . . ?
C14 C13 S2 117.2(2) . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_Compound1e
_database_code_depnum_ccdc_archive 'CCDC 1525987'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 F6 N2 O4 S2'
_chemical_formula_sum            'C20 H14 F6 N2 O4 S2'
_chemical_formula_weight         524.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.780(5)
_cell_length_b                   13.746(11)
_cell_length_c                   22.746(19)
_cell_angle_alpha                78.06(2)
_cell_angle_beta                 85.26(2)
_cell_angle_gamma                88.54(2)
_cell_volume                     2067(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2480
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      22.80

_exptl_crystal_description       'Needle shaped'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.345
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63538
_diffrn_reflns_av_unetI/netI     0.3895
_diffrn_reflns_av_R_equivalents  0.4262
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10268
_reflns_number_gt                4056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10268
_refine_ls_number_parameters     613
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2736
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.2573
_refine_ls_wR_factor_gt          0.1769
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_restrained_S_all      0.914
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S2 S 1.2907(2) 0.72142(12) 0.57700(8) 0.0163(4) Uani 1 1 d . . . . .
S3 S 0.8251(2) 0.46799(12) 0.07663(8) 0.0171(4) Uani 1 1 d . . . . .
S1 S 0.7934(2) 0.99687(12) 0.56912(8) 0.0165(4) Uani 1 1 d . . . . .
S102 S 1.3218(2) 0.21770(13) 0.03690(8) 0.0203(4) Uani 1 1 d . . . . .
F8 F 0.6012(6) 0.5310(3) 0.44266(17) 0.0334(11) Uani 1 1 d . . . . .
F7 F 0.5936(5) 0.6842(3) 0.39686(19) 0.0355(11) Uani 1 1 d . . . . .
F3 F 0.5173(6) 0.1007(3) -0.08165(19) 0.0346(11) Uani 1 1 d . . . . .
O1 O 0.7326(6) 1.0377(3) 0.51008(19) 0.0207(11) Uani 1 1 d . . . . .
F9 F 0.8060(5) 0.5830(3) 0.36566(17) 0.0326(11) Uani 1 1 d . . . . .
F2 F 0.7432(6) 0.0773(3) -0.14975(18) 0.0367(11) Uani 1 1 d . . . . .
F11 F 0.2878(6) 1.2539(3) 0.74708(19) 0.0383(11) Uani 1 1 d . . . . .
O3 O 1.4583(6) 0.7693(3) 0.5404(2) 0.0208(11) Uani 1 1 d . . . . .
F12 F 0.2480(6) 1.1111(3) 0.80437(19) 0.0388(11) Uani 1 1 d . . . . .
O8 O 1.4697(6) 0.2823(3) 0.0019(2) 0.0218(11) Uani 1 1 d . . . . .
O6 O 1.0192(6) 0.4747(3) 0.0970(2) 0.0201(11) Uani 1 1 d . . . . .
F10 F 0.0472(5) 1.1625(3) 0.7359(2) 0.0424(12) Uani 1 1 d . . . . .
O5 O 0.7691(6) 0.5301(3) 0.02131(19) 0.0218(11) Uani 1 1 d . . . . .
O2 O 0.9875(6) 1.0155(3) 0.5852(2) 0.0216(11) Uani 1 1 d . . . . .
O4 O 1.3205(6) 0.6390(3) 0.6258(2) 0.0208(11) Uani 1 1 d . . . . .
O7 O 1.3770(6) 0.1241(3) 0.0726(2) 0.0253(12) Uani 1 1 d . . . . .
F1 F 0.6183(7) 0.2232(3) -0.1513(2) 0.0538(15) Uani 1 1 d . . . . .
N00M N 1.1710(7) 0.8094(4) 0.6054(2) 0.0155(12) Uani 1 1 d . . . . .
H00M H 1.2084 0.8718 0.5945 0.019 Uiso 1 1 calc R U . . .
F5 F 0.2864(8) 0.6643(4) 0.2797(2) 0.0696(17) Uani 1 1 d . . . . .
N00O N 0.8032(7) 0.3534(4) 0.0686(2) 0.0165(12) Uani 1 1 d . . . . .
H00O H 0.7645 0.3417 0.0347 0.020 Uiso 1 1 calc R U . . .
F4 F 0.0761(6) 0.5639(5) 0.2660(2) 0.089(2) Uani 1 1 d . . . . .
N00Q N 0.7740(7) 0.8763(4) 0.5779(2) 0.0153(12) Uani 1 1 d . . . . .
H00Q H 0.7416 0.8497 0.5480 0.018 Uiso 1 1 calc R U . . .
N00R N 1.2048(7) 0.2830(4) 0.0829(2) 0.0192(13) Uani 1 1 d . . . . .
H00R H 1.2411 0.3441 0.0828 0.023 Uiso 1 1 calc R U . . .
F6 F 0.2878(8) 0.5194(4) 0.3285(2) 0.0756(19) Uani 1 1 d . . . . .
C33 C 0.8102(9) 0.8148(5) 0.6347(3) 0.0147(14) Uani 1 1 d . . . . .
C26 C 1.1597(9) 0.7165(5) 0.4673(3) 0.0196(16) Uani 1 1 d . . . . .
H00U H 1.2717 0.7558 0.4505 0.024 Uiso 1 1 calc R U . . .
C34 C 0.6239(9) 1.0377(5) 0.6229(3) 0.0174(15) Uani 1 1 d . . . . .
C28 C 1.0026(9) 0.7814(5) 0.6488(3) 0.0147(14) Uani 1 1 d . . . . .
C23 C 0.8312(9) 0.6018(5) 0.5180(3) 0.0214(16) Uani 1 1 d . . . . .
H00X H 0.7175 0.5638 0.5349 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4590(9) 0.5176(5) 0.1239(3) 0.0170(15) Uani 1 1 d . . . . .
H00Y H 0.4126 0.5176 0.0856 0.020 Uiso 1 1 calc R U . . .
C24 C 0.9656(8) 0.6265(5) 0.5549(3) 0.0170(15) Uani 1 1 d . . . . .
H00Z H 0.9482 0.6039 0.5973 0.020 Uiso 1 1 calc R U . . .
C15 C 0.7223(9) 0.4902(5) 0.1922(3) 0.0190(16) Uani 1 1 d . . . . .
H010 H 0.8554 0.4719 0.1996 0.023 Uiso 1 1 calc R U . . .
C35 C 0.4259(9) 1.0562(5) 0.6113(3) 0.0205(16) Uani 1 1 d . . . . .
H011 H 0.3772 1.0426 0.5759 0.025 Uiso 1 1 calc R U . . .
C32 C 0.6508(9) 0.7832(5) 0.6772(3) 0.0185(15) Uani 1 1 d . . . . .
H012 H 0.5210 0.8061 0.6684 0.022 Uiso 1 1 calc R U . . .
C22 C 0.8641(8) 0.6330(5) 0.4560(3) 0.0181(15) Uani 1 1 d . . . . .
C27 C 1.0256(9) 0.6895(5) 0.4301(3) 0.0186(15) Uani 1 1 d . . . . .
H014 H 1.0456 0.7099 0.3875 0.022 Uiso 1 1 calc R U . . .
C4 C 1.1372(9) 0.2474(5) -0.0686(3) 0.0228(16) Uani 1 1 d . . . . .
H015 H 1.2374 0.2944 -0.0855 0.027 Uiso 1 1 calc R U . . .
C37 C 0.3702(9) 1.1146(5) 0.7037(3) 0.0182(15) Uani 1 1 d . U . . .
C2 C 0.8371(9) 0.1616(5) -0.0766(3) 0.0194(16) Uani 1 1 d . . . . .
C8 C 1.0436(9) 0.2379(5) 0.1226(3) 0.0207(16) Uani 1 1 d . . . . .
C12 C 0.8466(9) 0.2718(5) 0.1163(3) 0.0141(14) Uani 1 1 d . . . . .
C17 C 0.3343(9) 0.5431(5) 0.1699(3) 0.0177(15) Uani 1 1 d . . . . .
H01A H 0.2011 0.5614 0.1626 0.021 Uiso 1 1 calc R U . . .
C31 C 0.6785(9) 0.7196(5) 0.7315(3) 0.0205(16) Uani 1 1 d . . . . .
H01B H 0.5683 0.6972 0.7591 0.025 Uiso 1 1 calc R U . . .
C36 C 0.3031(9) 1.0944(5) 0.6522(3) 0.0213(16) Uani 1 1 d . . . . .
H01C H 0.1681 1.1073 0.6447 0.026 Uiso 1 1 calc R U . . .
C9 C 1.0796(10) 0.1567(5) 0.1686(3) 0.0224(16) Uani 1 1 d . . . . .
H01D H 1.2119 0.1346 0.1743 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7170(9) 0.6074(5) 0.4152(3) 0.0221(16) Uani 1 1 d . . . . .
C14 C 0.6555(9) 0.4919(5) 0.1354(3) 0.0156(15) Uani 1 1 d . . . . .
C13 C 0.6954(10) 0.2240(5) 0.1550(3) 0.0220(16) Uani 1 1 d . . . . .
H01G H 0.5636 0.2484 0.1515 0.026 Uiso 1 1 calc R U . . .
C30 C 0.8692(9) 0.6886(5) 0.7452(3) 0.0219(16) Uani 1 1 d . . . . .
H01H H 0.8894 0.6453 0.7826 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3986(9) 0.5424(5) 0.2259(3) 0.0203(16) Uani 1 1 d . . . . .
C38 C 0.5693(9) 1.0960(5) 0.7152(3) 0.0234(17) Uani 1 1 d . . . . .
H01J H 0.6172 1.1098 0.7506 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5949(9) 0.5152(5) 0.2376(3) 0.0213(16) Uani 1 1 d . . . . .
H01K H 0.6397 0.5139 0.2762 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9916(9) 0.1266(5) 0.0166(3) 0.0219(16) Uani 1 1 d . . . . .
H01L H 0.9956 0.0915 0.0571 0.026 Uiso 1 1 calc R U . . .
C39 C 0.6946(9) 1.0576(5) 0.6750(3) 0.0254(17) Uani 1 1 d . . . . .
H01M H 0.8294 1.0446 0.6827 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7323(10) 0.1411(5) 0.1990(3) 0.0252(17) Uani 1 1 d . . . . .
H01N H 0.6260 0.1073 0.2242 0.030 Uiso 1 1 calc R U . . .
C25 C 1.1268(9) 0.6851(5) 0.5289(3) 0.0186(15) Uani 1 1 d . . . . .
C20 C 0.2629(10) 0.5713(6) 0.2743(3) 0.0258(17) Uani 1 1 d . . . . .
C5 C 1.1382(9) 0.1953(5) -0.0097(3) 0.0187(15) Uani 1 1 d . . . . .
C29 C 1.0297(10) 0.7204(5) 0.7048(3) 0.0228(17) Uani 1 1 d . . . . .
H01R H 1.1596 0.7005 0.7153 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9264(10) 0.1076(5) 0.2060(3) 0.0272(17) Uani 1 1 d . . . . .
H01S H 0.9533 0.0512 0.2363 0.033 Uiso 1 1 calc R U . . .
C3 C 0.9853(9) 0.2292(5) -0.1027(3) 0.0235(17) Uani 1 1 d . . . . .
H01T H 0.9829 0.2628 -0.1436 0.028 Uiso 1 1 calc R U . . .
C1 C 0.6804(11) 0.1408(6) -0.1145(3) 0.0299(18) Uani 1 1 d . . . . .
C01V C 0.2387(9) 1.1608(5) 0.7469(3) 0.0234(17) Uani 1 1 d . . . . .
C7 C 0.8399(9) 0.1106(5) -0.0177(3) 0.0246(17) Uani 1 1 d . . . . .
H01W H 0.7382 0.0646 -0.0006 0.030 Uiso 1 1 calc R U . . .


_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
S2 O4 1.436(5) . ?
S2 O3 1.439(5) . ?
S2 N00M 1.651(5) . ?
S2 C25 1.772(6) . ?
S3 O5 1.440(4) . ?
S3 O6 1.443(4) . ?
S3 N00O 1.635(5) . ?
S3 C14 1.768(6) . ?
S1 O1 1.434(4) . ?
S1 O2 1.437(4) . ?
S1 N00Q 1.636(5) . ?
S1 C34 1.775(7) . ?
S102 O8 1.432(5) . ?
S102 O7 1.431(5) . ?
S102 N00R 1.657(5) . ?
S102 C5 1.771(6) . ?
F8 C21 1.342(8) . ?
F7 C21 1.349(7) . ?
F3 C1 1.345(8) . ?
F9 C21 1.334(7) . ?
F2 C1 1.341(8) . ?
F11 C01V 1.332(8) . ?
F12 C01V 1.350(8) . ?
F10 C01V 1.340(7) . ?
F1 C1 1.343(8) . ?
N00M C28 1.451(8) . ?
N00M H00M 0.8800 . ?
F5 C20 1.325(8) . ?
N00O C12 1.434(8) . ?
N00O H00O 0.8800 . ?
F4 C20 1.305(7) . ?
N00Q C33 1.427(8) . ?
N00Q H00Q 0.8800 . ?
N00R C8 1.427(8) . ?
N00R H00R 0.8800 . ?
F6 C20 1.311(8) . ?
C33 C32 1.403(9) . ?
C33 C28 1.412(8) . ?
C26 C25 1.378(9) . ?
C26 C27 1.399(8) . ?
C26 H00U 0.9500 . ?
C34 C39 1.394(9) . ?
C34 C35 1.396(8) . ?
C28 C29 1.396(9) . ?
C23 C24 1.381(8) . ?
C23 C22 1.389(9) . ?
C23 H00X 0.9500 . ?
C16 C17 1.386(9) . ?
C16 C14 1.401(8) . ?
C16 H00Y 0.9500 . ?
C24 C25 1.390(9) . ?
C24 H00Z 0.9500 . ?
C15 C19 1.384(9) . ?
C15 C14 1.400(9) . ?
C15 H010 0.9500 . ?
C35 C36 1.374(9) . ?
C35 H011 0.9500 . ?
C32 C31 1.381(9) . ?
C32 H012 0.9500 . ?
C22 C27 1.377(9) . ?
C22 C21 1.512(9) . ?
C27 H014 0.9500 . ?
C4 C5 1.384(9) . ?
C4 C3 1.396(9) . ?
C4 H015 0.9500 . ?
C37 C36 1.373(9) . ?
C37 C38 1.403(8) . ?
C37 C01V 1.498(9) . ?
C2 C7 1.378(9) . ?
C2 C3 1.396(9) . ?
C2 C1 1.491(9) . ?
C8 C9 1.394(9) . ?
C8 C12 1.412(8) . ?
C12 C13 1.380(9) . ?
C17 C18 1.379(9) . ?
C17 H01A 0.9500 . ?
C31 C30 1.391(9) . ?
C31 H01B 0.9500 . ?
C36 H01C 0.9500 . ?
C9 C10 1.382(9) . ?
C9 H01D 0.9500 . ?
C13 C11 1.384(9) . ?
C13 H01G 0.9500 . ?
C30 C29 1.383(9) . ?
C30 H01H 0.9500 . ?
C18 C19 1.405(8) . ?
C18 C20 1.487(9) . ?
C38 C39 1.373(9) . ?
C38 H01J 0.9500 . ?
C19 H01K 0.9500 . ?
C6 C7 1.389(8) . ?
C6 C5 1.397(9) . ?
C6 H01L 0.9500 . ?
C39 H01M 0.9500 . ?
C11 C10 1.394(9) . ?
C11 H01N 0.9500 . ?
C29 H01R 0.9500 . ?
C10 H01S 0.9500 . ?
C3 H01T 0.9500 . ?
C7 H01W 0.9500 . ?

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
O4 S2 O3 120.0(3) . . ?
O4 S2 N00M 107.8(3) . . ?
O3 S2 N00M 105.8(3) . . ?
O4 S2 C25 108.9(3) . . ?
O3 S2 C25 108.4(3) . . ?
N00M S2 C25 105.1(3) . . ?
O5 S3 O6 121.0(3) . . ?
O5 S3 N00O 105.9(3) . . ?
O6 S3 N00O 106.2(3) . . ?
O5 S3 C14 107.5(3) . . ?
O6 S3 C14 105.8(3) . . ?
N00O S3 C14 110.1(3) . . ?
O1 S1 O2 121.0(3) . . ?
O1 S1 N00Q 105.8(3) . . ?
O2 S1 N00Q 106.8(3) . . ?
O1 S1 C34 108.4(3) . . ?
O2 S1 C34 106.0(3) . . ?
N00Q S1 C34 108.4(3) . . ?
O8 S102 O7 120.3(3) . . ?
O8 S102 N00R 105.8(3) . . ?
O7 S102 N00R 107.6(3) . . ?
O8 S102 C5 109.9(3) . . ?
O7 S102 C5 107.8(3) . . ?
N00R S102 C5 104.2(3) . . ?
C28 N00M S2 118.5(4) . . ?
C28 N00M H00M 120.8 . . ?
S2 N00M H00M 120.8 . . ?
C12 N00O S3 120.5(4) . . ?
C12 N00O H00O 119.8 . . ?
S3 N00O H00O 119.8 . . ?
C33 N00Q S1 119.0(4) . . ?
C33 N00Q H00Q 120.5 . . ?
S1 N00Q H00Q 120.5 . . ?
C8 N00R S102 118.4(4) . . ?
C8 N00R H00R 120.8 . . ?
S102 N00R H00R 120.8 . . ?
C32 C33 C28 118.6(6) . . ?
C32 C33 N00Q 119.6(5) . . ?
C28 C33 N00Q 121.7(6) . . ?
C25 C26 C27 118.9(6) . . ?
C25 C26 H00U 120.5 . . ?
C27 C26 H00U 120.5 . . ?
C39 C34 C35 120.5(6) . . ?
C39 C34 S1 118.8(5) . . ?
C35 C34 S1 120.5(5) . . ?
C29 C28 C33 119.4(6) . . ?
C29 C28 N00M 120.1(5) . . ?
C33 C28 N00M 120.5(6) . . ?
C24 C23 C22 119.2(6) . . ?
C24 C23 H00X 120.4 . . ?
C22 C23 H00X 120.4 . . ?
C17 C16 C14 118.2(6) . . ?
C17 C16 H00Y 120.9 . . ?
C14 C16 H00Y 120.9 . . ?
C23 C24 C25 119.0(6) . . ?
C23 C24 H00Z 120.5 . . ?
C25 C24 H00Z 120.5 . . ?
C19 C15 C14 120.1(5) . . ?
C19 C15 H010 119.9 . . ?
C14 C15 H010 119.9 . . ?
C36 C35 C34 118.6(6) . . ?
C36 C35 H011 120.7 . . ?
C34 C35 H011 120.7 . . ?
C31 C32 C33 121.4(6) . . ?
C31 C32 H012 119.3 . . ?
C33 C32 H012 119.3 . . ?
C27 C22 C23 121.9(6) . . ?
C27 C22 C21 118.4(6) . . ?
C23 C22 C21 119.8(6) . . ?
C22 C27 C26 119.1(6) . . ?
C22 C27 H014 120.5 . . ?
C26 C27 H014 120.5 . . ?
C5 C4 C3 118.3(6) . . ?
C5 C4 H015 120.8 . . ?
C3 C4 H015 120.8 . . ?
C36 C37 C38 119.5(6) . . ?
C36 C37 C01V 121.7(6) . . ?
C38 C37 C01V 118.7(6) . . ?
C7 C2 C3 121.0(6) . . ?
C7 C2 C1 120.0(6) . . ?
C3 C2 C1 118.8(6) . . ?
C9 C8 C12 118.5(6) . . ?
C9 C8 N00R 119.5(6) . . ?
C12 C8 N00R 121.9(6) . . ?
C13 C12 C8 119.7(6) . . ?
C13 C12 N00O 120.1(5) . . ?
C8 C12 N00O 120.1(6) . . ?
C18 C17 C16 121.7(6) . . ?
C18 C17 H01A 119.1 . . ?
C16 C17 H01A 119.1 . . ?
C32 C31 C30 119.4(6) . . ?
C32 C31 H01B 120.3 . . ?
C30 C31 H01B 120.3 . . ?
C35 C36 C37 121.7(6) . . ?
C35 C36 H01C 119.1 . . ?
C37 C36 H01C 119.1 . . ?
C10 C9 C8 121.3(6) . . ?
C10 C9 H01D 119.4 . . ?
C8 C9 H01D 119.4 . . ?
F9 C21 F8 107.2(5) . . ?
F9 C21 F7 107.0(5) . . ?
F8 C21 F7 106.0(5) . . ?
F9 C21 C22 112.1(5) . . ?
F8 C21 C22 112.3(6) . . ?
F7 C21 C22 111.8(6) . . ?
C15 C14 C16 120.7(6) . . ?
C15 C14 S3 119.3(4) . . ?
C16 C14 S3 119.9(5) . . ?
C12 C13 C11 121.2(6) . . ?
C12 C13 H01G 119.4 . . ?
C11 C13 H01G 119.4 . . ?
C29 C30 C31 120.5(6) . . ?
C29 C30 H01H 119.8 . . ?
C31 C30 H01H 119.8 . . ?
C17 C18 C19 120.0(6) . . ?
C17 C18 C20 120.8(6) . . ?
C19 C18 C20 119.3(6) . . ?
C39 C38 C37 119.8(6) . . ?
C39 C38 H01J 120.1 . . ?
C37 C38 H01J 120.1 . . ?
C15 C19 C18 119.3(6) . . ?
C15 C19 H01K 120.4 . . ?
C18 C19 H01K 120.4 . . ?
C7 C6 C5 118.8(6) . . ?
C7 C6 H01L 120.6 . . ?
C5 C6 H01L 120.6 . . ?
C38 C39 C34 119.9(6) . . ?
C38 C39 H01M 120.0 . . ?
C34 C39 H01M 120.0 . . ?
C13 C11 C10 119.6(7) . . ?
C13 C11 H01N 120.2 . . ?
C10 C11 H01N 120.2 . . ?
C26 C25 C24 121.9(6) . . ?
C26 C25 S2 119.7(5) . . ?
C24 C25 S2 118.4(5) . . ?
F4 C20 F6 106.3(6) . . ?
F4 C20 F5 105.6(6) . . ?
F6 C20 F5 103.5(6) . . ?
F4 C20 C18 113.3(6) . . ?
F6 C20 C18 114.1(6) . . ?
F5 C20 C18 113.1(6) . . ?
C4 C5 C6 122.1(6) . . ?
C4 C5 S102 120.7(5) . . ?
C6 C5 S102 117.1(5) . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H01R 119.7 . . ?
C28 C29 H01R 119.7 . . ?
C9 C10 C11 119.7(7) . . ?
C9 C10 H01S 120.1 . . ?
C11 C10 H01S 120.1 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H01T 120.1 . . ?
C4 C3 H01T 120.1 . . ?
F2 C1 F1 106.6(6) . . ?
F2 C1 F3 106.6(6) . . ?
F1 C1 F3 105.7(6) . . ?
F2 C1 C2 112.1(6) . . ?
F1 C1 C2 112.5(6) . . ?
F3 C1 C2 112.8(6) . . ?
F11 C01V F10 106.9(5) . . ?
F11 C01V F12 105.1(5) . . ?
F10 C01V F12 106.1(6) . . ?
F11 C01V C37 113.1(6) . . ?
F10 C01V C37 113.3(5) . . ?
F12 C01V C37 111.8(5) . . ?
C2 C7 C6 119.9(7) . . ?
C2 C7 H01W 120.1 . . ?
C6 C7 H01W 120.1 . . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.117



