# Electronic Supplementary Material (ESI) for ChemComm.
# 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_stu7850
_database_code_depnum_ccdc_archive 'CCDC 1039572'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18'
_chemical_formula_iupac          ?
_chemical_formula_weight         282.36

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2196(4)
_cell_length_b                   12.1534(4)
_cell_length_c                   11.8670(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.4970(10)
_cell_angle_gamma                90
_cell_volume                     1495.00(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8872
_cell_measurement_theta_min      4.2651
_cell_measurement_theta_max      66.5874
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.054
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600

_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            15233
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_theta_min         4.26
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2634
_reflns_number_gt                2283
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1046
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_number_reflns         2634
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+0.6232P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)
;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.24316(12) 0.60277(10) 0.44578(12) 0.0182(3) Uani d . . . 1 . .
C C2 0.30420(12) 0.67182(11) 0.54665(12) 0.0194(3) Uani d . . . 1 . .
H H2 0.2601 0.6922 0.5977 0.023 Uiso calc U . R 1 . .
C C3 0.42677(12) 0.71004(10) 0.57192(12) 0.0181(3) Uani d . . . 1 . .
H H3 0.4662 0.7574 0.6398 0.022 Uiso calc U . R 1 . .
C C4 0.49504(12) 0.67992(10) 0.49844(12) 0.0157(3) Uani d . . . 1 . .
C C5 0.43644(12) 0.60930(10) 0.39751(11) 0.0150(3) Uani d . . . 1 . .
C C6 0.30961(12) 0.57269(10) 0.37364(12) 0.0169(3) Uani d . . . 1 . .
H H6 0.2686 0.5258 0.3057 0.02 Uiso calc U . R 1 . .
C C7 0.62174(12) 0.72200(10) 0.52376(12) 0.0160(3) Uani d . . . 1 . .
H H7 0.6591 0.7702 0.5912 0.019 Uiso calc U . R 1 . .
C C8 0.69079(12) 0.69570(10) 0.45498(11) 0.0149(3) Uani d . . . 1 . .
C C9 0.63734(12) 0.61816(10) 0.35526(11) 0.0146(3) Uani d . . . 1 . .
C C10 0.51038(12) 0.57679(10) 0.32545(11) 0.0151(3) Uani d . . . 1 . .
C C11 0.71055(12) 0.57953(10) 0.28927(11) 0.0157(3) Uani d . . . 1 . .
H H11 0.796 0.6061 0.3106 0.019 Uiso calc U . R 1 . .
C C12 0.66267(13) 0.50481(10) 0.19528(12) 0.0176(3) Uani d . . . 1 . .
C C13 0.53508(13) 0.46785(11) 0.16329(12) 0.0189(3) Uani d . . . 1 . .
H H13 0.4989 0.4183 0.0969 0.023 Uiso calc U . R 1 . .
C C14 0.46203(12) 0.50249(10) 0.22680(12) 0.0178(3) Uani d . . . 1 . .
H H14 0.3764 0.4756 0.2036 0.021 Uiso calc U . R 1 . .
C C15 0.10815(12) 0.56233(11) 0.41965(13) 0.0226(3) Uani d . . . 1 . .
H H15A 0.0719 0.531 0.3374 0.034 Uiso calc U . R 1 . .
H H15B 0.0544 0.624 0.4253 0.034 Uiso calc U . R 1 . .
H H15C 0.1105 0.5058 0.4793 0.034 Uiso calc U . R 1 . .
C C16 0.81880(12) 0.74831(10) 0.48344(11) 0.0155(3) Uani d . . . 1 . .
C C17 0.91350(12) 0.74276(11) 0.60100(12) 0.0185(3) Uani d . . . 1 . .
H H17 0.8972 0.7022 0.662 0.022 Uiso calc U . R 1 . .
C C18 1.03135(13) 0.79556(11) 0.63021(13) 0.0217(3) Uani d . . . 1 . .
H H18 1.095 0.7904 0.7106 0.026 Uiso calc U . R 1 . .
C C19 1.05630(13) 0.85572(11) 0.54240(13) 0.0226(3) Uani d . . . 1 . .
H H19 1.1368 0.892 0.5623 0.027 Uiso calc U . R 1 . .
C C20 0.96270(13) 0.86257(11) 0.42503(13) 0.0213(3) Uani d . . . 1 . .
H H20 0.9791 0.9041 0.3646 0.026 Uiso calc U . R 1 . .
C C21 0.84540(12) 0.80908(10) 0.39565(12) 0.0178(3) Uani d . . . 1 . .
H H21 0.7824 0.8138 0.3149 0.021 Uiso calc U . R 1 . .
C C22 0.74487(13) 0.46275(12) 0.12956(13) 0.0242(3) Uani d . . . 1 . .
H H22A 0.8053 0.5203 0.1279 0.036 Uiso calc U . R 1 . .
H H22B 0.6895 0.4426 0.0459 0.036 Uiso calc U . R 1 . .
H H22C 0.7933 0.398 0.1722 0.036 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.3822(18) ?
C1 C2 . 1.4066(19) ?
C1 C15 . 1.5076(17) ?
C2 C3 . 1.3717(18) ?
C2 H2 . 0.95 ?
C3 C4 . 1.4115(18) ?
C3 H3 . 0.95 ?
C4 C5 . 1.4145(18) ?
C4 C7 . 1.4302(17) ?
C5 C6 . 1.4124(17) ?
C5 C10 . 1.4554(17) ?
C6 H6 . 0.95 ?
C7 C8 . 1.3611(18) ?
C7 H7 . 0.95 ?
C8 C9 . 1.4509(17) ?
C8 C16 . 1.4881(17) ?
C9 C11 . 1.4145(17) ?
C9 C10 . 1.4217(17) ?
C10 C14 . 1.4122(18) ?
C11 C12 . 1.3779(18) ?
C11 H11 . 0.95 ?
C12 C13 . 1.4069(18) ?
C12 C22 . 1.5069(18) ?
C13 C14 . 1.3746(18) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 C17 . 1.3947(18) ?
C16 C21 . 1.3992(18) ?
C17 C18 . 1.3890(19) ?
C17 H17 . 0.95 ?
C18 C19 . 1.386(2) ?
C18 H18 . 0.95 ?
C19 C20 . 1.389(2) ?
C19 H19 . 0.95 ?
C20 C21 . 1.3875(18) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 118.85(12) ?
C6 C1 C15 . . 121.60(12) ?
C2 C1 C15 . . 119.55(12) ?
C3 C2 C1 . . 120.60(12) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C2 C3 C4 . . 120.85(12) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C3 C4 C5 . . 119.62(12) ?
C3 C4 C7 . . 120.54(12) ?
C5 C4 C7 . . 119.83(11) ?
C6 C5 C4 . . 117.85(11) ?
C6 C5 C10 . . 123.62(12) ?
C4 C5 C10 . . 118.52(11) ?
C1 C6 C5 . . 122.23(12) ?
C1 C6 H6 . . 118.9 ?
C5 C6 H6 . . 118.9 ?
C8 C7 C4 . . 122.55(12) ?
C8 C7 H7 . . 118.7 ?
C4 C7 H7 . . 118.7 ?
C7 C8 C9 . . 119.29(11) ?
C7 C8 C16 . . 118.97(11) ?
C9 C8 C16 . . 121.74(11) ?
C11 C9 C10 . . 118.93(11) ?
C11 C9 C8 . . 121.38(11) ?
C10 C9 C8 . . 119.65(11) ?
C14 C10 C9 . . 117.57(11) ?
C14 C10 C5 . . 122.42(11) ?
C9 C10 C5 . . 119.99(11) ?
C12 C11 C9 . . 122.53(12) ?
C12 C11 H11 . . 118.7 ?
C9 C11 H11 . . 118.7 ?
C11 C12 C13 . . 118.05(12) ?
C11 C12 C22 . . 121.08(12) ?
C13 C12 C22 . . 120.87(12) ?
C14 C13 C12 . . 120.85(12) ?
C14 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
C13 C14 C10 . . 122.00(12) ?
C13 C14 H14 . . 119.0 ?
C10 C14 H14 . . 119.0 ?
C1 C15 H15A . . 109.5 ?
C1 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C1 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C17 C16 C21 . . 118.18(12) ?
C17 C16 C8 . . 120.39(11) ?
C21 C16 C8 . . 121.34(11) ?
C18 C17 C16 . . 121.03(12) ?
C18 C17 H17 . . 119.5 ?
C16 C17 H17 . . 119.5 ?
C19 C18 C17 . . 120.18(13) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C18 C19 C20 . . 119.51(12) ?
C18 C19 H19 . . 120.2 ?
C20 C19 H19 . . 120.2 ?
C21 C20 C19 . . 120.28(12) ?
C21 C20 H20 . . 119.9 ?
C19 C20 H20 . . 119.9 ?
C20 C21 C16 . . 120.82(12) ?
C20 C21 H21 . . 119.6 ?
C16 C21 H21 . . 119.6 ?
C12 C22 H22A . . 109.5 ?
C12 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C12 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 1.01(19) ?
C15 C1 C2 C3 . . . . -179.70(12) ?
C1 C2 C3 C4 . . . . -0.83(19) ?
C2 C3 C4 C5 . . . . -0.08(19) ?
C2 C3 C4 C7 . . . . 178.63(11) ?
C3 C4 C5 C6 . . . . 0.79(17) ?
C7 C4 C5 C6 . . . . -177.93(11) ?
C3 C4 C5 C10 . . . . -178.13(11) ?
C7 C4 C5 C10 . . . . 3.14(17) ?
C2 C1 C6 C5 . . . . -0.27(19) ?
C15 C1 C6 C5 . . . . -179.54(11) ?
C4 C5 C6 C1 . . . . -0.62(18) ?
C10 C5 C6 C1 . . . . 178.25(11) ?
C3 C4 C7 C8 . . . . -179.62(12) ?
C5 C4 C7 C8 . . . . -0.91(19) ?
C4 C7 C8 C9 . . . . -2.89(19) ?
C4 C7 C8 C16 . . . . 176.48(11) ?
C7 C8 C9 C11 . . . . -173.39(11) ?
C16 C8 C9 C11 . . . . 7.26(18) ?
C7 C8 C9 C10 . . . . 4.37(17) ?
C16 C8 C9 C10 . . . . -174.98(11) ?
C11 C9 C10 C14 . . . . -2.89(17) ?
C8 C9 C10 C14 . . . . 179.30(11) ?
C11 C9 C10 C5 . . . . 175.69(10) ?
C8 C9 C10 C5 . . . . -2.13(17) ?
C6 C5 C10 C14 . . . . -1.94(19) ?
C4 C5 C10 C14 . . . . 176.91(11) ?
C6 C5 C10 C9 . . . . 179.55(11) ?
C4 C5 C10 C9 . . . . -1.59(17) ?
C10 C9 C11 C12 . . . . 1.34(18) ?
C8 C9 C11 C12 . . . . 179.12(11) ?
C9 C11 C12 C13 . . . . 1.22(18) ?
C9 C11 C12 C22 . . . . -178.05(12) ?
C11 C12 C13 C14 . . . . -2.19(19) ?
C22 C12 C13 C14 . . . . 177.08(12) ?
C12 C13 C14 C10 . . . . 0.6(2) ?
C9 C10 C14 C13 . . . . 1.99(18) ?
C5 C10 C14 C13 . . . . -176.55(11) ?
C7 C8 C16 C17 . . . . 54.06(16) ?
C9 C8 C16 C17 . . . . -126.59(13) ?
C7 C8 C16 C21 . . . . -122.64(13) ?
C9 C8 C16 C21 . . . . 56.71(16) ?
C21 C16 C17 C18 . . . . -0.34(18) ?
C8 C16 C17 C18 . . . . -177.14(11) ?
C16 C17 C18 C19 . . . . 0.50(19) ?
C17 C18 C19 C20 . . . . -0.14(19) ?
C18 C19 C20 C21 . . . . -0.38(19) ?
C19 C20 C21 C16 . . . . 0.55(19) ?
C17 C16 C21 C20 . . . . -0.19(18) ?
C8 C16 C21 C20 . . . . 176.59(11) ?


####################################################################### 
# 
# 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_stu7840
_database_code_depnum_ccdc_archive 'CCDC 1039573'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H15 Cl'
_chemical_formula_weight         302.78

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.2081(2)
_cell_length_b                   12.3535(3)
_cell_length_c                   11.9376(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.383(3)
_cell_angle_gamma                90.00
_cell_volume                     1517.12(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    2978
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9642
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8277
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.22
_diffrn_reflns_theta_max         28.09
_reflns_number_total             3609
_reflns_number_gt                2653
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0416P)²+1.3079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3609
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.75441(7) 1.04122(7) 0.62578(7) 0.0631(3) Uani 1 1 d . . .
C1 C 0.2439(2) 0.89749(19) 0.9447(2) 0.0390(5) Uani 1 1 d . . .
C2 C 0.3055(2) 0.8283(2) 1.0441(2) 0.0431(6) Uani 1 1 d . . .
H2 H 0.2621 0.8082 1.0940 0.052 Uiso 1 1 calc R . .
C3 C 0.4275(2) 0.7896(2) 1.0694(2) 0.0409(5) Uani 1 1 d . . .
H3 H 0.4666 0.7426 1.1360 0.049 Uiso 1 1 calc R . .
C4 C 0.4957(2) 0.81916(18) 0.9971(2) 0.0338(5) Uani 1 1 d . . .
C5 C 0.4363(2) 0.89045(17) 0.8975(2) 0.0322(5) Uani 1 1 d . . .
C6 C 0.3100(2) 0.92766(19) 0.8738(2) 0.0366(5) Uani 1 1 d . . .
H6 H 0.2694 0.9746 0.8075 0.044 Uiso 1 1 calc R . .
C7 C 0.6226(2) 0.77691(18) 1.0219(2) 0.0345(5) Uani 1 1 d . . .
H7 H 0.6598 0.7287 1.0875 0.041 Uiso 1 1 calc R . .
C8 C 0.6914(2) 0.80347(17) 0.9547(2) 0.0309(5) Uani 1 1 d . . .
C9 C 0.6377(2) 0.88081(17) 0.85698(19) 0.0301(4) Uani 1 1 d . . .
C10 C 0.5104(2) 0.92229(17) 0.82618(19) 0.0311(5) Uani 1 1 d . . .
C11 C 0.7117(2) 0.91902(18) 0.7926(2) 0.0335(5) Uani 1 1 d . . .
H11 H 0.7968 0.8934 0.8129 0.040 Uiso 1 1 calc R . .
C12 C 0.6596(2) 0.9931(2) 0.7009(2) 0.0391(5) Uani 1 1 d . . .
C13 C 0.5333(2) 1.0310(2) 0.6652(2) 0.0423(6) Uani 1 1 d . . .
H13 H 0.4980 1.0796 0.5996 0.051 Uiso 1 1 calc R . .
C14 C 0.4608(2) 0.99557(19) 0.7281(2) 0.0385(5) Uani 1 1 d . . .
H14 H 0.3754 1.0212 0.7047 0.046 Uiso 1 1 calc R . .
C15 C 0.1082(2) 0.9373(2) 0.9180(3) 0.0514(7) Uani 1 1 d . . .
H15A H 0.0745 0.9745 0.8401 0.077 Uiso 1 1 calc R . .
H15B H 0.1101 0.9867 0.9819 0.077 Uiso 1 1 calc R . .
H15C H 0.0526 0.8762 0.9150 0.077 Uiso 1 1 calc R . .
C16 C 0.8204(2) 0.75125(17) 0.9835(2) 0.0333(5) Uani 1 1 d . . .
C17 C 0.9174(2) 0.7583(2) 1.1002(2) 0.0404(5) Uani 1 1 d . . .
H17 H 0.9029 0.7989 1.1602 0.048 Uiso 1 1 calc R . .
C18 C 1.0360(2) 0.7061(2) 1.1292(2) 0.0476(6) Uani 1 1 d . . .
H18 H 1.1013 0.7122 1.2083 0.057 Uiso 1 1 calc R . .
C19 C 1.0579(3) 0.6459(2) 1.0427(3) 0.0489(7) Uani 1 1 d . . .
H19 H 1.1378 0.6102 1.0627 0.059 Uiso 1 1 calc R . .
C20 C 0.9624(3) 0.6377(2) 0.9260(3) 0.0456(6) Uani 1 1 d . . .
H20 H 0.9771 0.5959 0.8668 0.055 Uiso 1 1 calc R . .
C21 C 0.8451(2) 0.69103(19) 0.8965(2) 0.0388(5) Uani 1 1 d . . .
H21 H 0.7812 0.6865 0.8165 0.047 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
Cl1 C12 1.744(2) . ?
C1 C6 1.380(3) . ?
C1 C2 1.402(4) . ?
C1 C15 1.508(3) . ?
C2 C3 1.364(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.409(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.416(3) . ?
C4 C7 1.432(3) . ?
C5 C6 1.406(3) . ?
C5 C10 1.459(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.355(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.442(3) . ?
C8 C16 1.493(3) . ?
C9 C11 1.418(3) . ?
C9 C10 1.420(3) . ?
C10 C14 1.408(3) . ?
C11 C12 1.367(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.388(3) . ?
C13 C14 1.378(3) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.388(3) . ?
C16 C21 1.392(3) . ?
C17 C18 1.392(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.372(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9400 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?

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
C6 C1 C2 118.7(2) . . ?
C6 C1 C15 121.7(2) . . ?
C2 C1 C15 119.6(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 C7 121.0(2) . . ?
C5 C4 C7 119.8(2) . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C10 123.7(2) . . ?
C4 C5 C10 118.12(19) . . ?
C1 C6 C5 122.1(2) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C4 122.8(2) . . ?
C8 C7 H7 118.6 . . ?
C4 C7 H7 118.6 . . ?
C7 C8 C9 119.09(19) . . ?
C7 C8 C16 119.0(2) . . ?
C9 C8 C16 121.90(19) . . ?
C11 C9 C10 118.9(2) . . ?
C11 C9 C8 120.85(19) . . ?
C10 C9 C8 120.20(19) . . ?
C14 C10 C9 118.2(2) . . ?
C14 C10 C5 122.0(2) . . ?
C9 C10 C5 119.82(19) . . ?
C12 C11 C9 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C9 C11 H11 120.0 . . ?
C11 C12 C13 122.1(2) . . ?
C11 C12 Cl1 119.03(19) . . ?
C13 C12 Cl1 118.85(18) . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C10 122.3(2) . . ?
C13 C14 H14 118.9 . . ?
C10 C14 H14 118.9 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.3(2) . . ?
C17 C16 C8 120.4(2) . . ?
C21 C16 C8 121.3(2) . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.9(2) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?

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
C6 C1 C2 C3 -1.2(4) . . . . ?
C15 C1 C2 C3 179.0(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C3 C4 C7 -178.6(2) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C7 C4 C5 C6 178.1(2) . . . . ?
C3 C4 C5 C10 178.3(2) . . . . ?
C7 C4 C5 C10 -2.7(3) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C15 C1 C6 C5 -179.6(2) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C10 C5 C6 C1 -178.7(2) . . . . ?
C3 C4 C7 C8 -179.9(2) . . . . ?
C5 C4 C7 C8 1.1(3) . . . . ?
C4 C7 C8 C9 2.6(3) . . . . ?
C4 C7 C8 C16 -177.1(2) . . . . ?
C7 C8 C9 C11 173.6(2) . . . . ?
C16 C8 C9 C11 -6.8(3) . . . . ?
C7 C8 C9 C10 -4.6(3) . . . . ?
C16 C8 C9 C10 175.0(2) . . . . ?
C11 C9 C10 C14 3.4(3) . . . . ?
C8 C9 C10 C14 -178.4(2) . . . . ?
C11 C9 C10 C5 -175.26(19) . . . . ?
C8 C9 C10 C5 2.9(3) . . . . ?
C6 C5 C10 C14 1.3(3) . . . . ?
C4 C5 C10 C14 -177.9(2) . . . . ?
C6 C5 C10 C9 179.8(2) . . . . ?
C4 C5 C10 C9 0.7(3) . . . . ?
C10 C9 C11 C12 -1.2(3) . . . . ?
C8 C9 C11 C12 -179.4(2) . . . . ?
C9 C11 C12 C13 -1.9(4) . . . . ?
C9 C11 C12 Cl1 178.41(17) . . . . ?
C11 C12 C13 C14 2.7(4) . . . . ?
Cl1 C12 C13 C14 -177.59(19) . . . . ?
C12 C13 C14 C10 -0.4(4) . . . . ?
C9 C10 C14 C13 -2.6(3) . . . . ?
C5 C10 C14 C13 176.0(2) . . . . ?
C7 C8 C16 C17 -56.2(3) . . . . ?
C9 C8 C16 C17 124.2(2) . . . . ?
C7 C8 C16 C21 121.4(2) . . . . ?
C9 C8 C16 C21 -58.3(3) . . . . ?
C21 C16 C17 C18 -0.3(4) . . . . ?
C8 C16 C17 C18 177.3(2) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C16 -1.4(4) . . . . ?
C17 C16 C21 C20 1.3(3) . . . . ?
C8 C16 C21 C20 -176.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        28.09
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.052
#=============================================================================
#  end of cif data for "stu7840" (compound 2g) 
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

