# 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_e411
_database_code_depnum_ccdc_archive 'CCDC 1035232'
_audit_update_record             
;
2014-11-20 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        'di-tert butyl bisindenofused  pentacene'
_chemical_name_common            'di-tert butyl rubicenoid Pentacene'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 O1.50'
_chemical_formula_weight         574.70

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'
O O 0.0106 0.0060 '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        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.2227(14)
_cell_length_b                   16.4194(8)
_cell_length_c                   6.9476(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.7790(18)
_cell_angle_gamma                90
_cell_volume                     3040.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      28.29

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark_Green
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35647
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2694
_reflns_number_gt                2243
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0767P)²+4.6491P] 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         2694
_refine_ls_number_parameters     247
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.096
_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_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
O1S O 0.4555(2) 0.0867(4) 0.6028(8) 0.1063(18) Uani 0.5 1 d D U P A -1
C1S C 0.4793(4) 0.0294(7) 0.4813(18) 0.146(4) Uani 0.5 1 d D U P A -1
O1W O 0.5000 0.0325(9) 0.7500 0.179(5) Uani 0.5 2 d S TU P B 2
C19 C 0.67533(13) 0.15824(19) 0.2847(5) 0.0456(7) Uani 0.733(3) 1 d . U P C 1
H19A H 0.7015 0.1169 0.2896 0.068 Uiso 0.733(3) 1 calc R U P C 1
H19B H 0.6899 0.2125 0.2789 0.068 Uiso 0.733(3) 1 calc R U P C 1
H19C H 0.6489 0.1495 0.1676 0.068 Uiso 0.733(3) 1 calc R U P C 1
C20 C 0.69168(13) 0.1572(2) 0.6526(5) 0.0452(8) Uani 0.733(3) 1 d . U P C 1
H20A H 0.7177 0.1161 0.6511 0.068 Uiso 0.733(3) 1 calc R U P C 1
H20B H 0.6760 0.1478 0.7656 0.068 Uiso 0.733(3) 1 calc R U P C 1
H20C H 0.7069 0.2116 0.6629 0.068 Uiso 0.733(3) 1 calc R U P C 1
C21 C 0.62928(12) 0.06314(18) 0.4611(5) 0.0428(7) Uani 0.733(3) 1 d . U P C 1
H21A H 0.6028 0.0578 0.3429 0.064 Uiso 0.733(3) 1 calc R U P C 1
H21B H 0.6150 0.0547 0.5781 0.064 Uiso 0.733(3) 1 calc R U P C 1
H21C H 0.6554 0.0224 0.4579 0.064 Uiso 0.733(3) 1 calc R U P C 1
C19A C 0.7106(3) 0.1960(5) 0.4724(14) 0.0439(12) Uani 0.267(3) 1 d . U P C 2
H19D H 0.7360 0.1534 0.4765 0.066 Uiso 0.267(3) 1 calc R U P C 2
H19E H 0.7196 0.2306 0.5892 0.066 Uiso 0.267(3) 1 calc R U P C 2
H19F H 0.7089 0.2292 0.3540 0.066 Uiso 0.267(3) 1 calc R U P C 2
C20A C 0.6627(4) 0.1134(6) 0.6719(14) 0.0461(12) Uani 0.267(3) 1 d . U P C 2
H20D H 0.6326 0.0843 0.6906 0.069 Uiso 0.267(3) 1 calc R U P C 2
H20E H 0.6710 0.1561 0.7716 0.069 Uiso 0.267(3) 1 calc R U P C 2
H20F H 0.6908 0.0750 0.6848 0.069 Uiso 0.267(3) 1 calc R U P C 2
C21A C 0.6430(4) 0.1052(5) 0.3053(14) 0.0466(12) Uani 0.267(3) 1 d . U P C 2
H21D H 0.6702 0.0659 0.3081 0.070 Uiso 0.267(3) 1 calc R U P C 2
H21E H 0.6401 0.1400 0.1888 0.070 Uiso 0.267(3) 1 calc R U P C 2
H21F H 0.6114 0.0760 0.3004 0.070 Uiso 0.267(3) 1 calc R U P C 2
C1 C 0.62224(7) 0.59257(12) 0.4642(2) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.66100(7) 0.65021(13) 0.4559(3) 0.0295(5) Uani 1 1 d . . . . .
H2 H 0.6539 0.7067 0.4603 0.035 Uiso 1 1 calc R U . . .
C3 C 0.70789(7) 0.62601(14) 0.4417(3) 0.0333(5) Uani 1 1 d . . . . .
H3 H 0.7333 0.6654 0.4381 0.040 Uiso 1 1 calc R U . . .
C4 C 0.71881(7) 0.54197(13) 0.4323(3) 0.0317(5) Uani 1 1 d . . . . .
H4 H 0.7516 0.5255 0.4219 0.038 Uiso 1 1 calc R U . . .
C5 C 0.68339(7) 0.48456(13) 0.4380(3) 0.0266(5) Uani 1 1 d . . . . .
H5 H 0.6917 0.4286 0.4302 0.032 Uiso 1 1 calc R U . . .
C6 C 0.63357(6) 0.50668(12) 0.4557(2) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.59524(7) 0.45123(11) 0.4660(2) 0.0207(4) Uani 1 1 d . . . . .
C8 C 0.54743(6) 0.48095(11) 0.4831(2) 0.0190(4) Uani 1 1 d . . . . .
C9 C 0.53566(6) 0.56545(11) 0.4900(2) 0.0191(4) Uani 1 1 d . . . . .
C10 C 0.57464(7) 0.62015(12) 0.4798(2) 0.0222(4) Uani 1 1 d . . . . .
H10 H 0.5686 0.6770 0.4837 0.027 Uiso 1 1 calc R U . . .
C11 C 0.51402(6) 0.41634(11) 0.4924(2) 0.0194(4) Uani 1 1 d . . . . .
C12 C 0.54190(7) 0.34072(11) 0.4828(2) 0.0222(4) Uani 1 1 d . . . . .
C13 C 0.52865(7) 0.25957(12) 0.4875(3) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.4954 0.2451 0.4962 0.034 Uiso 1 1 calc R U . . .
C14 C 0.56391(8) 0.19928(13) 0.4794(3) 0.0334(5) Uani 1 1 d . . . . .
H14 H 0.5543 0.1437 0.4826 0.040 Uiso 1 1 calc R U . . .
C15 C 0.61324(8) 0.21840(13) 0.4666(3) 0.0315(5) Uani 1 1 d . . . . .
C16 C 0.62640(7) 0.30025(12) 0.4596(3) 0.0277(5) Uani 1 1 d . . . . .
H16 H 0.6596 0.3143 0.4496 0.033 Uiso 1 1 calc R U . . .
C17 C 0.59164(7) 0.36182(11) 0.4670(2) 0.0220(4) Uani 1 1 d . . . . .
C18 C 0.65303(9) 0.15160(13) 0.4679(3) 0.0386(6) 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
O1S C1S 1.498(11) . ?
C19 C18 1.522(4) . ?
C20 C18 1.487(4) . ?
C21 C18 1.587(4) . ?
C19A C18 1.723(9) . ?
C20A C18 1.523(9) . ?
C21A C18 1.343(9) . ?
C1 C10 1.398(3) . ?
C1 C2 1.427(3) . ?
C1 C6 1.447(3) . ?
C2 C3 1.360(3) . ?
C3 C4 1.416(3) . ?
C4 C5 1.355(3) . ?
C5 C6 1.433(2) . ?
C6 C7 1.398(3) . ?
C7 C8 1.417(2) . ?
C7 C17 1.471(3) . ?
C8 C11 1.407(3) . ?
C8 C9 1.427(2) . ?
C9 C10 1.403(3) . ?
C9 C11 1.415(2) 5_666 ?
C11 C9 1.415(2) 5_666 ?
C11 C12 1.464(2) . ?
C12 C13 1.383(3) . ?
C12 C17 1.424(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.400(3) . ?
C15 C16 1.394(3) . ?
C15 C18 1.540(3) . ?
C16 C17 1.393(3) . ?

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
C10 C1 C2 119.54(18) . . ?
C10 C1 C6 121.84(17) . . ?
C2 C1 C6 118.62(17) . . ?
C3 C2 C1 121.5(2) . . ?
C2 C3 C4 119.82(19) . . ?
C5 C4 C3 121.29(18) . . ?
C4 C5 C6 121.18(19) . . ?
C7 C6 C5 124.67(18) . . ?
C7 C6 C1 117.71(16) . . ?
C5 C6 C1 117.63(17) . . ?
C6 C7 C8 119.21(17) . . ?
C6 C7 C17 134.52(16) . . ?
C8 C7 C17 106.26(16) . . ?
C11 C8 C7 110.95(16) . . ?
C11 C8 C9 125.43(16) . . ?
C7 C8 C9 123.63(17) . . ?
C10 C9 C11 127.98(17) . 5_666 ?
C10 C9 C8 116.33(16) . . ?
C11 C9 C8 115.69(17) 5_666 . ?
C1 C10 C9 121.28(17) . . ?
C8 C11 C9 118.88(16) . 5_666 ?
C8 C11 C12 106.94(15) . . ?
C9 C11 C12 134.18(17) 5_666 . ?
C13 C12 C17 119.55(17) . . ?
C13 C12 C11 132.56(17) . . ?
C17 C12 C11 107.89(16) . . ?
C12 C13 C14 120.04(19) . . ?
C13 C14 C15 121.5(2) . . ?
C16 C15 C14 118.37(17) . . ?
C16 C15 C18 120.08(19) . . ?
C14 C15 C18 121.51(19) . . ?
C17 C16 C15 121.13(19) . . ?
C16 C17 C12 119.36(18) . . ?
C16 C17 C7 132.66(18) . . ?
C12 C17 C7 107.96(15) . . ?
C20 C18 C19 112.6(3) . . ?
C21A C18 C20A 121.0(6) . . ?
C21A C18 C15 112.1(4) . . ?
C20 C18 C15 109.5(2) . . ?
C19 C18 C15 110.13(19) . . ?
C20A C18 C15 106.7(3) . . ?
C20 C18 C21 107.2(2) . . ?
C19 C18 C21 105.7(2) . . ?
C15 C18 C21 111.7(2) . . ?
C21A C18 C19A 106.4(5) . . ?
C20A C18 C19A 100.0(5) . . ?
C15 C18 C19A 109.6(3) . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.048

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_E182
_database_code_depnum_ccdc_archive 'CCDC 1035233'
_audit_update_record             
;
2014-11-20 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        'tetrahexyloxy bisindenofused  pentacene'
_chemical_name_common            'tetrahexyloxy rubicenoid pentacene'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H70 O5'
_chemical_formula_weight         859.15

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'
O O 0.0492 0.0322 '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                   4.6842(5)
_cell_length_b                   14.8758(15)
_cell_length_c                   17.8030(18)
_cell_angle_alpha                107.779(5)
_cell_angle_beta                 94.984(5)
_cell_angle_gamma                91.886(5)
_cell_volume                     1174.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7040
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      66.63

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Deep Green'
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.585
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Microfocusing Source'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14776
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.620
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_full        66.650
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4108
_reflns_number_gt                3176
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing.cell_refinement       'APEX2 v2013.6--2 (Bruker AXS)'
_computing.data_collection       'APEX2 (Bruker AXS)'
_computing.data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing.molecular_graphics    'Bruker SHELXTL'
_computing.publication_material  'Bruker SHELXTL'
_computing.structure_refinement  'SHELXL--2013 (Sheldrick 2013)'
_computing.structure_solution    'SHELXS--97 (Sheldrick 2008)'

_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)+(0.0562P)²+0.8269P] 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         4108
_refine_ls_number_parameters     344
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.038
_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
C1S C 0.2160(16) 0.9693(6) 0.4675(5) 0.0326(9) Uiso 0.25 1 d D . P A -1
H1S1 H 0.2412 0.9135 0.4852 0.049 Uiso 0.25 1 calc R U P A -1
H1S2 H 0.1531 0.9490 0.4106 0.049 Uiso 0.25 1 calc R U P A -1
H1S3 H 0.0709 1.0075 0.4965 0.049 Uiso 0.25 1 calc R U P A -1
O1S O 0.4925(13) 1.0264(5) 0.4828(4) 0.0326(9) Uiso 0.25 1 d D . P A -1
H1S H 0.4777 1.0695 0.4616 0.049 Uiso 0.25 1 calc R U P A -1
C2S C 0.3972(14) 0.9877(7) 0.4868(6) 0.0326(9) Uiso 0.25 1 d D . P B -2
H2S1 H 0.5044 1.0432 0.5245 0.049 Uiso 0.25 1 calc R U P B -2
H2S2 H 0.4425 0.9822 0.4330 0.049 Uiso 0.25 1 calc R U P B -2
H2S3 H 0.4510 0.9307 0.4999 0.049 Uiso 0.25 1 calc R U P B -2
O2S O 0.0902(10) 0.9979(4) 0.4915(4) 0.0326(9) Uiso 0.25 1 d D . P B -2
H2S H -0.0005 0.9468 0.4650 0.049 Uiso 0.25 1 calc R U P B -2
C24 C 0.296(4) 0.1622(13) 0.6678(13) 0.040(2) Uani 0.531(7) 1 d D . P C 1
H24A H 0.4937 0.1907 0.6740 0.048 Uiso 0.531(7) 1 calc R U P C 1
H24B H 0.2345 0.1336 0.6105 0.048 Uiso 0.531(7) 1 calc R U P C 1
C25 C 0.286(6) 0.0871(18) 0.7095(11) 0.0466(15) Uani 0.531(7) 1 d D . P C 1
H25A H 0.1057 0.0475 0.6879 0.056 Uiso 0.531(7) 1 calc R U P C 1
H25B H 0.4456 0.0461 0.6925 0.056 Uiso 0.531(7) 1 calc R U P C 1
C26 C 0.301(2) 0.1121(9) 0.7987(9) 0.042(2) Uani 0.531(7) 1 d D . P C 1
H26A H 0.1537 0.1570 0.8188 0.051 Uiso 0.531(7) 1 calc R U P C 1
H26B H 0.4921 0.1433 0.8226 0.051 Uiso 0.531(7) 1 calc R U P C 1
C27 C 0.2525(18) 0.0233(6) 0.8230(5) 0.0480(19) Uani 0.531(7) 1 d D . P C 1
H27A H 0.0579 -0.0058 0.8010 0.058 Uiso 0.531(7) 1 calc R U P C 1
H27B H 0.3932 -0.0229 0.7999 0.058 Uiso 0.531(7) 1 calc R U P C 1
C28 C 0.2818(13) 0.0440(4) 0.9120(3) 0.0547(18) Uani 0.531(7) 1 d D . P C 1
H28A H 0.1369 0.0885 0.9352 0.066 Uiso 0.531(7) 1 calc R U P C 1
H28B H 0.4744 0.0746 0.9344 0.066 Uiso 0.531(7) 1 calc R U P C 1
C29 C 0.241(2) -0.0466(5) 0.9344(5) 0.073(2) Uani 0.531(7) 1 d D . P C 1
H29A H 0.0456 -0.0749 0.9151 0.110 Uiso 0.531(7) 1 calc R U P C 1
H29B H 0.2692 -0.0316 0.9922 0.110 Uiso 0.531(7) 1 calc R U P C 1
H29C H 0.3803 -0.0914 0.9102 0.110 Uiso 0.531(7) 1 calc R U P C 1
C30 C 0.330(4) 0.1702(15) 0.6797(15) 0.040(2) Uani 0.469(7) 1 d D . P C 2
H30A H 0.5192 0.2009 0.7060 0.048 Uiso 0.469(7) 1 calc R U P C 2
H30B H 0.3370 0.1507 0.6216 0.048 Uiso 0.469(7) 1 calc R U P C 2
C31 C 0.254(6) 0.085(2) 0.7067(12) 0.0466(15) Uani 0.469(7) 1 d D . P C 2
H31A H 0.3326 0.0270 0.6739 0.056 Uiso 0.469(7) 1 calc R U P C 2
H31B H 0.0434 0.0748 0.7056 0.056 Uiso 0.469(7) 1 calc R U P C 2
C32 C 0.401(2) 0.1176(11) 0.7919(10) 0.050(3) Uani 0.469(7) 1 d D . P C 2
H32A H 0.3072 0.1733 0.8235 0.060 Uiso 0.469(7) 1 calc R U P C 2
H32B H 0.6043 0.1375 0.7910 0.060 Uiso 0.469(7) 1 calc R U P C 2
C33 C 0.391(2) 0.0401(8) 0.8334(7) 0.060(3) Uani 0.469(7) 1 d D . P C 2
H33A H 0.4492 -0.0198 0.7969 0.072 Uiso 0.469(7) 1 calc R U P C 2
H33B H 0.5325 0.0587 0.8810 0.072 Uiso 0.469(7) 1 calc R U P C 2
C34 C 0.1014(16) 0.0230(4) 0.8577(4) 0.055(2) Uani 0.469(7) 1 d D . P C 2
H34A H -0.0440 0.0106 0.8113 0.066 Uiso 0.469(7) 1 calc R U P C 2
H34B H 0.0519 0.0804 0.8987 0.066 Uiso 0.469(7) 1 calc R U P C 2
C35 C 0.0926(19) -0.0623(5) 0.8908(5) 0.065(2) Uani 0.469(7) 1 d D . P C 2
H35A H 0.2284 -0.0486 0.9386 0.098 Uiso 0.469(7) 1 calc R U P C 2
H35B H 0.1456 -0.1190 0.8507 0.098 Uiso 0.469(7) 1 calc R U P C 2
H35C H -0.1017 -0.0729 0.9041 0.098 Uiso 0.469(7) 1 calc R U P C 2
O1 O -0.2003(3) 0.36377(10) 0.77856(8) 0.0261(3) Uani 1 1 d . . . . .
O2 O 0.1070(3) 0.23255(10) 0.70271(8) 0.0298(3) Uani 1 1 d D . . . .
C1 C -0.0491(4) 0.38588(14) 0.72363(11) 0.0237(4) Uani 1 1 d . . . . .
C2 C -0.0515(4) 0.47182(14) 0.70803(11) 0.0238(4) Uani 1 1 d . . . . .
H2 H -0.1627 0.5206 0.7367 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1101(4) 0.48620(14) 0.64999(11) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.2759(4) 0.41382(14) 0.60801(11) 0.0228(4) Uani 1 1 d . . . . .
C5 C 0.2801(4) 0.32817(14) 0.62450(11) 0.0235(4) Uani 1 1 d . . . . .
H5 H 0.3936 0.2797 0.5966 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1178(4) 0.31410(14) 0.68188(11) 0.0247(4) Uani 1 1 d . . . . .
C7 C 0.1411(4) 0.56658(14) 0.61777(11) 0.0224(4) Uani 1 1 d . . . . .
C8 C 0.3248(4) 0.53751(14) 0.55674(11) 0.0220(4) Uani 1 1 d . . . . .
C9 C 0.4136(4) 0.44596(14) 0.54912(11) 0.0221(4) Uani 1 1 d . . . . .
C10 C 0.0287(4) 0.65549(14) 0.63385(11) 0.0224(4) Uani 1 1 d . . . . .
C11 C -0.1605(4) 0.69242(14) 0.69311(11) 0.0256(4) Uani 1 1 d . . . . .
H11 H -0.2152 0.6552 0.7250 0.031 Uiso 1 1 calc R U . . .
C12 C -0.2641(4) 0.77923(15) 0.70494(12) 0.0296(5) Uani 1 1 d . . . . .
H12 H -0.3898 0.8017 0.7448 0.036 Uiso 1 1 calc R U . . .
C13 C -0.1866(4) 0.83686(15) 0.65840(12) 0.0307(5) Uani 1 1 d . . . . .
H13 H -0.2596 0.8977 0.6674 0.037 Uiso 1 1 calc R U . . .
C14 C -0.0085(4) 0.80494(14) 0.60118(12) 0.0282(5) Uani 1 1 d . . . . .
H14 H 0.0410 0.8441 0.5703 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1067(4) 0.71422(14) 0.58601(11) 0.0235(4) Uani 1 1 d . . . . .
C16 C 0.5967(4) 0.40543(14) 0.49072(11) 0.0219(4) Uani 1 1 d . . . . .
C17 C 0.7134(4) 0.31622(14) 0.47373(11) 0.0239(4) Uani 1 1 d . . . . .
H17 H 0.6680 0.2758 0.5039 0.029 Uiso 1 1 calc R U . . .
C18 C -0.3567(4) 0.43688(14) 0.82648(12) 0.0253(4) Uani 1 1 d . . . . .
H18A H -0.4958 0.4598 0.7925 0.030 Uiso 1 1 calc R U . . .
H18B H -0.2233 0.4908 0.8581 0.030 Uiso 1 1 calc R U . . .
C19 C -0.5132(4) 0.39660(14) 0.88084(11) 0.0249(4) Uani 1 1 d . . . . .
H19A H -0.6372 0.3407 0.8482 0.030 Uiso 1 1 calc R U . . .
H19B H -0.6396 0.4444 0.9099 0.030 Uiso 1 1 calc R U . . .
C20 C -0.3153(4) 0.36738(15) 0.94078(12) 0.0267(5) Uani 1 1 d . . . . .
H20A H -0.2034 0.3147 0.9120 0.032 Uiso 1 1 calc R U . . .
H20B H -0.1780 0.4213 0.9699 0.032 Uiso 1 1 calc R U . . .
C21 C -0.4777(4) 0.33650(15) 0.99997(12) 0.0264(5) Uani 1 1 d . . . . .
H21A H -0.6037 0.2795 0.9709 0.032 Uiso 1 1 calc R U . . .
H21B H -0.6023 0.3873 1.0252 0.032 Uiso 1 1 calc R U . . .
C22 C -0.2850(5) 0.31439(17) 1.06451(13) 0.0347(5) Uani 1 1 d . . . . .
H22A H -0.1777 0.2584 1.0400 0.042 Uiso 1 1 calc R U . . .
H22B H -0.1433 0.3685 1.0894 0.042 Uiso 1 1 calc R U . . .
C23 C -0.4486(5) 0.29506(18) 1.12835(14) 0.0410(6) Uani 1 1 d . . . . .
H23A H -0.5537 0.3505 1.1534 0.062 Uiso 1 1 calc R U . . .
H23B H -0.3133 0.2821 1.1684 0.062 Uiso 1 1 calc R U . . .
H23C H -0.5847 0.2402 1.1045 0.062 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
C1S O1S 1.483(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.8400 . ?
C2S O2S 1.458(5) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O2S H2S 0.8400 . ?
C24 O2 1.422(7) . ?
C24 C25 1.519(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.511(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.526(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.512(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.529(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O2 1.425(8) . ?
C30 C31 1.524(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.536(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.548(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.497(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.554(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O1 C1 1.367(2) . ?
O1 C18 1.429(2) . ?
O2 C6 1.373(2) . ?
C1 C2 1.389(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(3) . ?
C3 C7 1.484(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.465(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C7 C10 1.396(3) . ?
C7 C8 1.417(3) . ?
C8 C9 1.407(3) . ?
C8 C16 1.429(3) 2_666 ?
C9 C16 1.410(3) . ?
C10 C11 1.429(3) . ?
C10 C15 1.452(3) . ?
C11 C12 1.357(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.421(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.356(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.427(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.390(3) 2_666 ?
C16 C17 1.408(3) . ?
C16 C8 1.429(3) 2_666 ?
C17 C15 1.390(3) 2_666 ?
C17 H17 0.9500 . ?
C18 C19 1.511(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.520(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.516(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2 C24 C25 107.9(17) . . ?
O2 C24 H24A 110.1 . . ?
C25 C24 H24A 110.1 . . ?
O2 C24 H24B 110.1 . . ?
C25 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C24 122.2(18) . . ?
C26 C25 H25A 106.8 . . ?
C24 C25 H25A 106.8 . . ?
C26 C25 H25B 106.8 . . ?
C24 C25 H25B 106.8 . . ?
H25A C25 H25B 106.6 . . ?
C25 C26 C27 110.4(13) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 112.4(8) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C29 111.2(5) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 C31 105(2) . . ?
O2 C30 H30A 110.8 . . ?
C31 C30 H30A 110.8 . . ?
O2 C30 H30B 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C30 C31 C32 100.9(19) . . ?
C30 C31 H31A 111.6 . . ?
C32 C31 H31A 111.6 . . ?
C30 C31 H31B 111.6 . . ?
C32 C31 H31B 111.6 . . ?
H31A C31 H31B 109.4 . . ?
C31 C32 C33 113.5(15) . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 113.4(7) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 C35 111.7(6) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 O1 C18 117.06(15) . . ?
C6 O2 C24 117.0(10) . . ?
C6 O2 C30 116.7(12) . . ?
O1 C1 C2 124.68(18) . . ?
O1 C1 C6 115.08(17) . . ?
C2 C1 C6 120.24(17) . . ?
C1 C2 C3 119.65(18) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 119.88(18) . . ?
C2 C3 C7 132.28(18) . . ?
C4 C3 C7 107.79(16) . . ?
C5 C4 C3 120.24(17) . . ?
C5 C4 C9 131.16(18) . . ?
C3 C4 C9 108.57(16) . . ?
C6 C5 C4 119.63(18) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
O2 C6 C5 124.28(18) . . ?
O2 C6 C1 115.35(16) . . ?
C5 C6 C1 120.36(18) . . ?
C10 C7 C8 119.54(17) . . ?
C10 C7 C3 134.52(17) . . ?
C8 C7 C3 105.93(16) . . ?
C9 C8 C7 111.11(16) . . ?
C9 C8 C16 125.42(17) . 2_666 ?
C7 C8 C16 123.47(18) . 2_666 ?
C8 C9 C16 118.80(17) . . ?
C8 C9 C4 106.60(16) . . ?
C16 C9 C4 134.58(18) . . ?
C7 C10 C11 124.85(17) . . ?
C7 C10 C15 117.56(17) . . ?
C11 C10 C15 117.59(17) . . ?
C12 C11 C10 121.67(18) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 120.73(19) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.91(19) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.82(19) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C17 C15 C14 120.01(18) 2_666 . ?
C17 C15 C10 121.71(18) 2_666 . ?
C14 C15 C10 118.28(17) . . ?
C17 C16 C9 128.17(17) . . ?
C17 C16 C8 116.04(17) . 2_666 ?
C9 C16 C8 115.78(17) . 2_666 ?
C15 C17 C16 121.67(17) 2_666 . ?
C15 C17 H17 119.2 2_666 . ?
C16 C17 H17 119.2 . . ?
O1 C18 C19 108.18(15) . . ?
O1 C18 H18A 110.1 . . ?
C19 C18 H18A 110.1 . . ?
O1 C18 H18B 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C18 C19 C20 113.95(16) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 112.77(16) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 114.01(16) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 113.28(18) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-4



