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

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

data_mo_rd276_0m
_database_code_depnum_ccdc_archive 'CCDC 1035605'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H10 O2'
_chemical_formula_weight         258.26

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   5.2561(11)
_cell_length_b                   9.121(2)
_cell_length_c                   24.027(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1151.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2753
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.35

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9716
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            10774
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         29.83
_reflns_number_total             3051
_reflns_number_gt                2477
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0734P)²+0.2038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   2(2)
_refine_ls_number_reflns         3051
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0134(4) 0.2675(2) 0.15949(8) 0.0167(4) Uani 1 1 d . . .
C2 C -0.1827(5) 0.2381(2) 0.20843(8) 0.0210(5) Uani 1 1 d . . .
C3 C -0.4023(4) 0.3329(3) 0.21757(9) 0.0203(5) Uani 1 1 d . . .
H3 H -0.5395 0.3004 0.2402 0.024 Uiso 1 1 calc R . .
C4 C -0.4098(4) 0.4649(3) 0.19420(9) 0.0201(5) Uani 1 1 d . . .
H4 H -0.5514 0.5270 0.2011 0.024 Uiso 1 1 calc R . .
C5 C -0.2036(4) 0.5167(3) 0.15793(9) 0.0197(5) Uani 1 1 d . . .
C6 C -0.0153(4) 0.4067(2) 0.13619(8) 0.0156(4) Uani 1 1 d . . .
C7 C 0.1654(4) 0.4446(2) 0.09269(8) 0.0155(4) Uani 1 1 d . . .
C8 C 0.1642(5) 0.5831(2) 0.06583(8) 0.0178(4) Uani 1 1 d . . .
H8 H 0.0378 0.6532 0.0754 0.021 Uiso 1 1 calc R . .
C9 C 0.3429(5) 0.6176(2) 0.02618(8) 0.0204(5) Uani 1 1 d . . .
H9 H 0.3397 0.7114 0.0089 0.024 Uiso 1 1 calc R . .
C10 C 0.5291(4) 0.5159(2) 0.01106(8) 0.0183(4) Uani 1 1 d . . .
H10 H 0.6531 0.5403 -0.0162 0.022 Uiso 1 1 calc R . .
C11 C 0.5318(4) 0.3800(2) 0.03587(9) 0.0171(4) Uani 1 1 d . . .
H11 H 0.6582 0.3110 0.0253 0.021 Uiso 1 1 calc R . .
C12 C 0.3515(4) 0.3409(2) 0.07665(8) 0.0136(4) Uani 1 1 d . . .
C13 C 0.3495(4) 0.1946(2) 0.10064(8) 0.0146(4) Uani 1 1 d . . .
C14 C 0.5297(4) 0.0883(2) 0.08527(9) 0.0185(5) Uani 1 1 d . . .
H14 H 0.6623 0.1143 0.0603 0.022 Uiso 1 1 calc R . .
C15 C 0.5186(5) -0.0518(2) 0.10544(9) 0.0213(5) Uani 1 1 d . . .
H15 H 0.6457 -0.1210 0.0954 0.026 Uiso 1 1 calc R . .
C16 C 0.3204(5) -0.0932(2) 0.14082(9) 0.0217(5) Uani 1 1 d . . .
H16 H 0.3071 -0.1920 0.1531 0.026 Uiso 1 1 calc R . .
C17 C 0.1443(4) 0.0089(2) 0.15789(8) 0.0189(4) Uani 1 1 d . . .
H17 H 0.0107 -0.0199 0.1822 0.023 Uiso 1 1 calc R . .
C18 C 0.1595(4) 0.1564(2) 0.13980(8) 0.0155(4) Uani 1 1 d . . .
O1 O -0.1319(3) 0.1433(2) 0.24297(7) 0.0298(4) Uani 1 1 d . . .
O2 O -0.1945(4) 0.6476(2) 0.14780(7) 0.0345(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
C1 C6 1.387(3) . ?
C1 C18 1.442(3) . ?
C1 C2 1.499(3) . ?
C2 O1 1.228(3) . ?
C2 C3 1.459(3) . ?
C3 C4 1.329(3) . ?
C4 C5 1.469(3) . ?
C5 O2 1.219(3) . ?
C5 C6 1.503(3) . ?
C6 C7 1.454(3) . ?
C7 C12 1.414(3) . ?
C7 C8 1.419(3) . ?
C8 C9 1.374(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.375(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.453(3) . ?
C13 C14 1.405(3) . ?
C13 C18 1.416(3) . ?
C14 C15 1.368(3) . ?
C15 C16 1.397(3) . ?
C16 C17 1.375(3) . ?
C17 C18 1.416(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
C6 C1 C18 121.03(18) . . ?
C6 C1 C2 118.43(19) . . ?
C18 C1 C2 120.40(18) . . ?
O1 C2 C3 119.2(2) . . ?
O1 C2 C1 121.8(2) . . ?
C3 C2 C1 118.80(19) . . ?
C4 C3 C2 119.8(2) . . ?
C3 C4 C5 121.3(2) . . ?
O2 C5 C4 117.5(2) . . ?
O2 C5 C6 123.9(2) . . ?
C4 C5 C6 118.5(2) . . ?
C1 C6 C7 120.18(19) . . ?
C1 C6 C5 118.36(19) . . ?
C7 C6 C5 121.45(18) . . ?
C12 C7 C8 118.36(19) . . ?
C12 C7 C6 119.27(18) . . ?
C8 C7 C6 122.4(2) . . ?
C9 C8 C7 121.1(2) . . ?
C8 C9 C10 120.5(2) . . ?
C11 C10 C9 119.5(2) . . ?
C10 C11 C12 121.52(19) . . ?
C11 C12 C7 119.02(18) . . ?
C11 C12 C13 120.87(19) . . ?
C7 C12 C13 120.07(18) . . ?
C14 C13 C18 118.69(18) . . ?
C14 C13 C12 121.63(19) . . ?
C18 C13 C12 119.67(18) . . ?
C15 C14 C13 121.5(2) . . ?
C14 C15 C16 120.0(2) . . ?
C17 C16 C15 120.0(2) . . ?
C16 C17 C18 120.9(2) . . ?
C17 C18 C13 118.56(18) . . ?
C17 C18 C1 122.13(19) . . ?
C13 C18 C1 119.31(18) . . ?

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 O1 -153.3(2) . . . . ?
C18 C1 C2 O1 22.4(3) . . . . ?
C6 C1 C2 C3 21.6(3) . . . . ?
C18 C1 C2 C3 -162.6(2) . . . . ?
O1 C2 C3 C4 155.2(2) . . . . ?
C1 C2 C3 C4 -19.9(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 O2 -164.5(2) . . . . ?
C3 C4 C5 C6 14.8(3) . . . . ?
C18 C1 C6 C7 -2.4(3) . . . . ?
C2 C1 C6 C7 173.29(18) . . . . ?
C18 C1 C6 C5 178.90(18) . . . . ?
C2 C1 C6 C5 -5.4(3) . . . . ?
O2 C5 C6 C1 166.8(2) . . . . ?
C4 C5 C6 C1 -12.3(3) . . . . ?
O2 C5 C6 C7 -11.8(3) . . . . ?
C4 C5 C6 C7 169.03(18) . . . . ?
C1 C6 C7 C12 -3.4(3) . . . . ?
C5 C6 C7 C12 175.17(19) . . . . ?
C1 C6 C7 C8 177.2(2) . . . . ?
C5 C6 C7 C8 -4.2(3) . . . . ?
C12 C7 C8 C9 -1.6(3) . . . . ?
C6 C7 C8 C9 177.8(2) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C7 -0.7(3) . . . . ?
C10 C11 C12 C13 177.13(19) . . . . ?
C8 C7 C12 C11 1.6(3) . . . . ?
C6 C7 C12 C11 -177.76(18) . . . . ?
C8 C7 C12 C13 -176.18(18) . . . . ?
C6 C7 C12 C13 4.4(3) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C7 C12 C13 C14 179.33(18) . . . . ?
C11 C12 C13 C18 -177.35(19) . . . . ?
C7 C12 C13 C18 0.4(3) . . . . ?
C18 C13 C14 C15 2.8(3) . . . . ?
C12 C13 C14 C15 -176.13(19) . . . . ?
C13 C14 C15 C16 2.0(3) . . . . ?
C14 C15 C16 C17 -3.7(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C13 4.3(3) . . . . ?
C16 C17 C18 C1 -176.38(19) . . . . ?
C14 C13 C18 C17 -5.9(3) . . . . ?
C12 C13 C18 C17 173.08(19) . . . . ?
C14 C13 C18 C1 174.84(19) . . . . ?
C12 C13 C18 C1 -6.2(3) . . . . ?
C6 C1 C18 C17 -172.0(2) . . . . ?
C2 C1 C18 C17 12.4(3) . . . . ?
C6 C1 C18 C13 7.3(3) . . . . ?
C2 C1 C18 C13 -168.33(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_rd294p21c
_database_code_depnum_ccdc_archive 'CCDC 1035606'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H32'
_chemical_formula_weight         680.80

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   9.2045(10)
_cell_length_b                   16.8399(17)
_cell_length_c                   22.397(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.064(4)
_cell_angle_gamma                90.00
_cell_volume                     3471.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7655
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      32.00

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9854
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            30518
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         32.13
_reflns_number_total             10289
_reflns_number_gt                5879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0673P)²+2.5629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10289
_refine_ls_number_parameters     586
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2101
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.052
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4856(2) 0.78258(13) 0.42420(11) 0.0307(5) Uani 1 1 d . . .
C2 C 0.6131(2) 0.81736(13) 0.44552(11) 0.0298(5) Uani 1 1 d . A .
C3 C 0.7302(2) 0.77380(13) 0.47724(11) 0.0315(5) Uani 1 1 d . . .
C4 C 0.7475(2) 0.69104(14) 0.47235(12) 0.0359(6) Uani 1 1 d . . .
H4 H 0.6742 0.6607 0.4530 0.043 Uiso 1 1 calc R . .
C5 C 0.8681(3) 0.65273(14) 0.49489(13) 0.0401(6) Uani 1 1 d . . .
H5 H 0.8771 0.5968 0.4906 0.048 Uiso 1 1 calc R . .
C6 C 0.9765(3) 0.69547(15) 0.52384(13) 0.0431(6) Uani 1 1 d . . .
H6 H 1.0597 0.6690 0.5392 0.052 Uiso 1 1 calc R . .
C7 C 0.9622(3) 0.77633(15) 0.52996(13) 0.0401(6) Uani 1 1 d . . .
H7 H 1.0358 0.8055 0.5501 0.048 Uiso 1 1 calc R . .
C8 C 0.8403(2) 0.81679(14) 0.50686(11) 0.0327(5) Uani 1 1 d . . .
C9 C 0.8269(2) 0.90326(14) 0.51314(11) 0.0331(5) Uani 1 1 d . . .
C10 C 0.9018(3) 0.94504(14) 0.55759(11) 0.0369(6) Uani 1 1 d . . .
H10 H 0.9644 0.9170 0.5840 0.044 Uiso 1 1 calc R . .
C11 C 0.8867(3) 1.02582(15) 0.56377(11) 0.0372(6) Uani 1 1 d . . .
H11 H 0.9395 1.0535 0.5937 0.045 Uiso 1 1 calc R . .
C12 C 0.7931(3) 1.06688(14) 0.52566(11) 0.0366(6) Uani 1 1 d . . .
H12 H 0.7826 1.1228 0.5294 0.044 Uiso 1 1 calc R . .
C13 C 0.7159(3) 1.02661(14) 0.48263(11) 0.0347(5) Uani 1 1 d . . .
H13 H 0.6497 1.0549 0.4580 0.042 Uiso 1 1 calc R . .
C14 C 0.7331(2) 0.94406(13) 0.47432(11) 0.0318(5) Uani 1 1 d . A .
C15 C 0.6420(2) 0.89976(13) 0.43162(11) 0.0318(5) Uani 1 1 d D . .
C16 C 0.5820(5) 0.9327(2) 0.3801(2) 0.0277(10) Uani 0.80 1 d PDU A 1
C16' C 0.551(2) 0.9403(6) 0.3907(8) 0.043(8) Uani 0.20 1 d PDU A 2
C17 C 0.4563(3) 0.89512(13) 0.35467(11) 0.0325(5) Uani 1 1 d D . .
C18 C 0.3839(3) 0.92576(13) 0.30444(11) 0.0353(5) Uani 1 1 d . A .
H18 H 0.4261 0.9693 0.2838 0.042 Uiso 1 1 calc R . .
C19 C 0.2535(3) 0.89514(13) 0.28365(11) 0.0318(5) Uani 1 1 d . . .
C20 C 0.1824(3) 0.92490(13) 0.22939(11) 0.0334(5) Uani 1 1 d . A .
C21 C 0.2429(3) 0.98698(15) 0.19564(12) 0.0434(6) Uani 1 1 d . . .
H21 H 0.3297 1.0116 0.2092 0.052 Uiso 1 1 calc R A .
C22 C 0.1806(3) 1.01281(16) 0.14412(13) 0.0475(7) Uani 1 1 d . A .
H22 H 0.2247 1.0546 0.1222 0.057 Uiso 1 1 calc R . .
C23 C 0.0532(3) 0.97858(17) 0.12338(13) 0.0496(7) Uani 1 1 d . . .
H23 H 0.0093 0.9968 0.0875 0.059 Uiso 1 1 calc R A .
C24 C -0.0089(3) 0.91755(16) 0.15575(12) 0.0438(6) Uani 1 1 d . A .
H24 H -0.0953 0.8934 0.1413 0.053 Uiso 1 1 calc R . .
C25 C 0.0516(3) 0.89040(13) 0.20896(11) 0.0349(5) Uani 1 1 d . . .
C26 C -0.0220(3) 0.83002(14) 0.24550(12) 0.0367(6) Uani 1 1 d . A .
C27 C -0.1592(3) 0.79968(18) 0.22962(14) 0.0557(8) Uani 1 1 d . . .
H27 H -0.2006 0.8140 0.1923 0.067 Uiso 1 1 calc R A .
C28 C -0.2348(4) 0.7496(2) 0.26705(16) 0.0709(11) Uani 1 1 d . A .
H28 H -0.3275 0.7301 0.2555 0.085 Uiso 1 1 calc R . .
C29 C -0.1765(3) 0.7280(2) 0.32075(15) 0.0593(9) Uani 1 1 d . . .
H29 H -0.2305 0.6952 0.3472 0.071 Uiso 1 1 calc R A .
C30 C -0.0395(3) 0.75355(16) 0.33673(13) 0.0464(7) Uani 1 1 d . A .
H30 H 0.0010 0.7367 0.3736 0.056 Uiso 1 1 calc R . .
C31 C 0.0412(3) 0.80413(13) 0.29935(11) 0.0342(5) Uani 1 1 d . . .
C32 C 0.1869(2) 0.83148(13) 0.31610(11) 0.0306(5) Uani 1 1 d . A .
C33 C 0.2634(2) 0.79638(13) 0.36181(11) 0.0310(5) Uani 1 1 d . . .
H33 H 0.2224 0.7516 0.3813 0.037 Uiso 1 1 calc R A .
C34 C 0.4006(2) 0.82429(13) 0.38104(11) 0.0303(5) Uani 1 1 d . A .
C35 C 0.4310(2) 0.70547(13) 0.44913(12) 0.0323(5) Uani 1 1 d . . .
C36 C 0.4014(2) 0.70096(14) 0.50921(12) 0.0340(5) Uani 1 1 d . . .
H36 H 0.4106 0.7473 0.5332 0.041 Uiso 1 1 calc R . .
C37 C 0.3575(3) 0.62904(15) 0.53606(12) 0.0395(6) Uani 1 1 d . . .
H37 H 0.3391 0.6271 0.5778 0.047 Uiso 1 1 calc R . .
C38 C 0.3416(3) 0.56247(14) 0.50213(13) 0.0409(6) Uani 1 1 d . . .
H38 H 0.3130 0.5142 0.5206 0.049 Uiso 1 1 calc R . .
C39 C 0.3670(2) 0.56403(13) 0.44009(12) 0.0355(6) Uani 1 1 d . . .
C40 C 0.3501(3) 0.49572(15) 0.40383(14) 0.0440(7) Uani 1 1 d . . .
H40 H 0.3233 0.4468 0.4219 0.053 Uiso 1 1 calc R . .
C41 C 0.3714(3) 0.49854(15) 0.34431(15) 0.0482(7) Uani 1 1 d . . .
H41 H 0.3565 0.4523 0.3208 0.058 Uiso 1 1 calc R . .
C42 C 0.4156(3) 0.56978(15) 0.31688(13) 0.0413(6) Uani 1 1 d . . .
H42 H 0.4294 0.5712 0.2749 0.050 Uiso 1 1 calc R . .
C43 C 0.4388(2) 0.63670(13) 0.34983(12) 0.0339(5) Uani 1 1 d . . .
H43 H 0.4730 0.6836 0.3308 0.041 Uiso 1 1 calc R . .
C44 C 0.4123(2) 0.63691(13) 0.41248(12) 0.0329(5) Uani 1 1 d . . .
C45 C 0.6570(3) 1.00236(15) 0.35139(13) 0.0288(6) Uani 0.80 1 d PDU A 1
C46 C 0.7919(4) 0.98917(19) 0.3273(2) 0.0332(7) Uani 0.80 1 d PDU A 1
H46 H 0.8307 0.9369 0.3287 0.040 Uiso 0.80 1 calc PR A 1
C47 C 0.8750(4) 1.0494(2) 0.30072(19) 0.0383(7) Uani 0.80 1 d PDU A 1
H47 H 0.9668 1.0375 0.2836 0.046 Uiso 0.80 1 calc PR A 1
C48 C 0.8229(3) 1.12518(19) 0.29964(15) 0.0396(7) Uani 0.80 1 d PDU A 1
H48 H 0.8801 1.1662 0.2825 0.048 Uiso 0.80 1 calc PR A 1
C49 C 0.6838(5) 1.1436(2) 0.3239(4) 0.0337(10) Uani 0.80 1 d PDU A 1
C50 C 0.6278(4) 1.22170(17) 0.32244(15) 0.0383(7) Uani 0.80 1 d PDU A 1
H50 H 0.6843 1.2632 0.3056 0.046 Uiso 0.80 1 calc PR A 1
C51 C 0.4933(4) 1.23817(18) 0.34506(15) 0.0397(7) Uani 0.80 1 d PDU A 1
H51 H 0.4574 1.2910 0.3442 0.048 Uiso 0.80 1 calc PR A 1
C52 C 0.4077(4) 1.1769(2) 0.3697(2) 0.0366(7) Uani 0.80 1 d PDU A 1
H52 H 0.3139 1.1888 0.3850 0.044 Uiso 0.80 1 calc PR A 1
C53 C 0.4584(4) 1.1002(2) 0.3718(2) 0.0318(7) Uani 0.80 1 d PDU A 1
H53 H 0.4000 1.0597 0.3890 0.038 Uiso 0.80 1 calc PR A 1
C54 C 0.5968(3) 1.08106(15) 0.34871(13) 0.0295(6) Uani 0.80 1 d PDU A 1
C45' C 0.5597(10) 1.0269(5) 0.3702(6) 0.044(2) Uani 0.20 1 d PDU A 2
C46' C 0.4457(14) 1.0776(7) 0.3803(10) 0.046(2) Uani 0.20 1 d PDU A 2
H46' H 0.3580 1.0563 0.3959 0.056 Uiso 0.20 1 calc PR A 2
C47' C 0.4524(12) 1.1593(7) 0.3687(9) 0.049(2) Uani 0.20 1 d PDU A 2
H47' H 0.3714 1.1924 0.3773 0.059 Uiso 0.20 1 calc PR A 2
C48' C 0.5760(11) 1.1911(5) 0.3450(6) 0.050(2) Uani 0.20 1 d PDU A 2
H48' H 0.5822 1.2468 0.3385 0.060 Uiso 0.20 1 calc PR A 2
C49' C 0.6959(19) 1.1413(7) 0.3300(18) 0.048(2) Uani 0.20 1 d PDU A 2
C50' C 0.8256(11) 1.1734(6) 0.3065(6) 0.051(2) Uani 0.20 1 d PDU A 2
H50' H 0.8332 1.2290 0.3002 0.061 Uiso 0.20 1 calc PR A 2
C51' C 0.9404(11) 1.1252(6) 0.2929(6) 0.052(2) Uani 0.20 1 d PDU A 2
H51' H 1.0263 1.1473 0.2763 0.063 Uiso 0.20 1 calc PR A 2
C52' C 0.9317(12) 1.0427(6) 0.3032(8) 0.051(2) Uani 0.20 1 d PDU A 2
H52' H 1.0118 1.0097 0.2934 0.061 Uiso 0.20 1 calc PR A 2
C53' C 0.8085(15) 1.0098(6) 0.3272(11) 0.047(2) Uani 0.20 1 d PDU A 2
H53' H 0.8027 0.9539 0.3324 0.057 Uiso 0.20 1 calc PR A 2
C54' C 0.6904(10) 1.0581(5) 0.3444(6) 0.0450(18) Uani 0.20 1 d PDU A 2


_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
C1 C2 1.395(3) . ?
C1 C34 1.428(3) . ?
C1 C35 1.500(3) . ?
C2 C15 1.447(3) . ?
C2 C3 1.484(3) . ?
C3 C4 1.407(3) . ?
C3 C8 1.411(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.375(4) . ?
C7 C8 1.411(3) . ?
C8 C9 1.468(3) . ?
C9 C10 1.400(3) . ?
C9 C14 1.404(3) . ?
C10 C11 1.374(3) . ?
C11 C12 1.395(4) . ?
C12 C13 1.375(3) . ?
C13 C14 1.411(3) . ?
C14 C15 1.474(3) . ?
C15 C16 1.393(4) . ?
C15 C16' 1.416(8) . ?
C16 C17 1.436(4) . ?
C16 C45 1.506(4) . ?
C16' C17 1.411(9) . ?
C16' C45' 1.531(9) . ?
C17 C18 1.405(3) . ?
C17 C34 1.427(3) . ?
C18 C19 1.386(3) . ?
C19 C32 1.433(3) . ?
C19 C20 1.468(3) . ?
C20 C21 1.405(3) . ?
C20 C25 1.412(3) . ?
C21 C22 1.359(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.392(4) . ?
C25 C26 1.471(3) . ?
C26 C31 1.407(4) . ?
C26 C27 1.408(4) . ?
C27 C28 1.378(4) . ?
C28 C29 1.366(4) . ?
C29 C30 1.379(4) . ?
C30 C31 1.407(4) . ?
C31 C32 1.466(3) . ?
C32 C33 1.375(3) . ?
C33 C34 1.414(3) . ?
C35 C36 1.375(4) . ?
C35 C44 1.427(3) . ?
C36 C37 1.411(3) . ?
C37 C38 1.362(4) . ?
C38 C39 1.409(4) . ?
C39 C40 1.417(4) . ?
C39 C44 1.437(3) . ?
C40 C41 1.348(4) . ?
C41 C42 1.408(4) . ?
C42 C43 1.364(3) . ?
C43 C44 1.425(4) . ?
C45 C46 1.372(4) . ?
C45 C54 1.437(4) . ?
C46 C47 1.404(5) . ?
C47 C48 1.363(5) . ?
C48 C49 1.425(5) . ?
C49 C50 1.412(4) . ?
C49 C54 1.436(4) . ?
C50 C51 1.367(5) . ?
C51 C52 1.411(5) . ?
C52 C53 1.374(4) . ?
C53 C54 1.413(4) . ?
C45' C46' 1.372(6) . ?
C45' C54' 1.435(5) . ?
C46' C47' 1.402(6) . ?
C47' C48' 1.366(7) . ?
C48' C49' 1.426(7) . ?
C49' C50' 1.412(6) . ?
C49' C54' 1.438(5) . ?
C50' C51' 1.367(6) . ?
C51' C52' 1.410(6) . ?
C52' C53' 1.373(6) . ?
C53' C54' 1.412(6) . ?

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
C2 C1 C34 119.0(2) . . ?
C2 C1 C35 121.2(2) . . ?
C34 C1 C35 119.61(19) . . ?
C1 C2 C15 118.9(2) . . ?
C1 C2 C3 124.5(2) . . ?
C15 C2 C3 116.31(19) . . ?
C4 C3 C8 117.6(2) . . ?
C4 C3 C2 122.3(2) . . ?
C8 C3 C2 119.5(2) . . ?
C5 C4 C3 121.7(2) . . ?
C4 C5 C6 120.4(2) . . ?
C7 C6 C5 119.4(2) . . ?
C6 C7 C8 121.2(2) . . ?
C7 C8 C3 119.7(2) . . ?
C7 C8 C9 120.7(2) . . ?
C3 C8 C9 119.6(2) . . ?
C10 C9 C14 119.8(2) . . ?
C10 C9 C8 121.7(2) . . ?
C14 C9 C8 118.5(2) . . ?
C11 C10 C9 121.3(2) . . ?
C10 C11 C12 119.4(2) . . ?
C13 C12 C11 120.1(2) . . ?
C12 C13 C14 121.3(2) . . ?
C9 C14 C13 118.0(2) . . ?
C9 C14 C15 120.2(2) . . ?
C13 C14 C15 121.4(2) . . ?
C16 C15 C16' 16.0(12) . . ?
C16 C15 C2 119.1(2) . . ?
C16' C15 C2 119.5(4) . . ?
C16 C15 C14 124.1(2) . . ?
C16' C15 C14 120.7(5) . . ?
C2 C15 C14 116.8(2) . . ?
C15 C16 C17 118.2(3) . . ?
C15 C16 C45 118.9(3) . . ?
C17 C16 C45 122.9(3) . . ?
C17 C16' C15 118.3(7) . . ?
C17 C16' C45' 112.0(7) . . ?
C15 C16' C45' 128.5(8) . . ?
C18 C17 C16' 123.6(4) . . ?
C18 C17 C34 117.9(2) . . ?
C16' C17 C34 115.9(6) . . ?
C18 C17 C16 122.5(2) . . ?
C16' C17 C16 15.8(12) . . ?
C34 C17 C16 119.6(2) . . ?
C19 C18 C17 122.8(2) . . ?
C18 C19 C32 118.6(2) . . ?
C18 C19 C20 122.4(2) . . ?
C32 C19 C20 119.0(2) . . ?
C21 C20 C25 118.0(2) . . ?
C21 C20 C19 121.5(2) . . ?
C25 C20 C19 120.5(2) . . ?
C22 C21 C20 121.8(2) . . ?
C21 C22 C23 120.5(3) . . ?
C24 C23 C22 118.9(3) . . ?
C23 C24 C25 121.9(2) . . ?
C24 C25 C20 118.8(2) . . ?
C24 C25 C26 121.3(2) . . ?
C20 C25 C26 119.8(2) . . ?
C31 C26 C27 118.3(2) . . ?
C31 C26 C25 120.1(2) . . ?
C27 C26 C25 121.6(2) . . ?
C28 C27 C26 121.5(3) . . ?
C29 C28 C27 120.0(3) . . ?
C28 C29 C30 120.2(3) . . ?
C29 C30 C31 121.2(3) . . ?
C30 C31 C26 118.6(2) . . ?
C30 C31 C32 121.4(2) . . ?
C26 C31 C32 119.9(2) . . ?
C33 C32 C19 118.7(2) . . ?
C33 C32 C31 121.5(2) . . ?
C19 C32 C31 119.8(2) . . ?
C32 C33 C34 122.7(2) . . ?
C33 C34 C17 118.2(2) . . ?
C33 C34 C1 122.1(2) . . ?
C17 C34 C1 119.6(2) . . ?
C36 C35 C44 119.6(2) . . ?
C36 C35 C1 118.6(2) . . ?
C44 C35 C1 121.8(2) . . ?
C35 C36 C37 121.4(2) . . ?
C38 C37 C36 119.9(3) . . ?
C37 C38 C39 121.1(2) . . ?
C38 C39 C40 122.1(2) . . ?
C38 C39 C44 119.3(2) . . ?
C40 C39 C44 118.6(2) . . ?
C41 C40 C39 121.5(2) . . ?
C40 C41 C42 120.2(3) . . ?
C43 C42 C41 120.9(3) . . ?
C42 C43 C44 120.5(2) . . ?
C43 C44 C35 123.2(2) . . ?
C43 C44 C39 118.2(2) . . ?
C35 C44 C39 118.6(2) . . ?
C46 C45 C54 118.8(3) . . ?
C46 C45 C16 117.2(3) . . ?
C54 C45 C16 124.0(3) . . ?
C45 C46 C47 122.9(3) . . ?
C48 C47 C46 119.5(3) . . ?
C47 C48 C49 120.9(3) . . ?
C50 C49 C48 121.5(3) . . ?
C50 C49 C54 119.2(4) . . ?
C48 C49 C54 119.3(3) . . ?
C51 C50 C49 120.7(3) . . ?
C50 C51 C52 120.2(3) . . ?
C53 C52 C51 120.7(3) . . ?
C52 C53 C54 120.6(3) . . ?
C53 C54 C49 118.5(3) . . ?
C53 C54 C45 122.8(3) . . ?
C49 C54 C45 118.6(3) . . ?
C46' C45' C54' 118.7(6) . . ?
C46' C45' C16' 120.2(11) . . ?
C54' C45' C16' 120.9(11) . . ?
C45' C46' C47' 123.1(7) . . ?
C48' C47' C46' 119.6(7) . . ?
C47' C48' C49' 120.4(6) . . ?
C50' C49' C48' 121.2(6) . . ?
C50' C49' C54' 119.0(6) . . ?
C48' C49' C54' 119.5(6) . . ?
C51' C50' C49' 120.7(6) . . ?
C50' C51' C52' 120.2(6) . . ?
C53' C52' C51' 120.6(7) . . ?
C52' C53' C54' 120.7(6) . . ?
C53' C54' C45' 123.0(6) . . ?
C53' C54' C49' 118.3(6) . . ?
C45' C54' C49' 118.5(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
C34 C1 C2 C15 10.9(3) . . . . ?
C35 C1 C2 C15 -164.5(2) . . . . ?
C34 C1 C2 C3 -163.1(2) . . . . ?
C35 C1 C2 C3 21.5(4) . . . . ?
C1 C2 C3 C4 21.1(4) . . . . ?
C15 C2 C3 C4 -153.1(2) . . . . ?
C1 C2 C3 C8 -167.8(2) . . . . ?
C15 C2 C3 C8 18.1(3) . . . . ?
C8 C3 C4 C5 -0.8(4) . . . . ?
C2 C3 C4 C5 170.6(2) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C8 -0.7(4) . . . . ?
C6 C7 C8 C3 0.4(4) . . . . ?
C6 C7 C8 C9 -179.4(2) . . . . ?
C4 C3 C8 C7 0.3(4) . . . . ?
C2 C3 C8 C7 -171.3(2) . . . . ?
C4 C3 C8 C9 -179.9(2) . . . . ?
C2 C3 C8 C9 8.5(3) . . . . ?
C7 C8 C9 C10 -22.2(4) . . . . ?
C3 C8 C9 C10 158.0(2) . . . . ?
C7 C8 C9 C14 159.6(2) . . . . ?
C3 C8 C9 C14 -20.2(3) . . . . ?
C14 C9 C10 C11 -0.7(4) . . . . ?
C8 C9 C10 C11 -178.9(2) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C14 -2.4(4) . . . . ?
C10 C9 C14 C13 -1.2(3) . . . . ?
C8 C9 C14 C13 177.1(2) . . . . ?
C10 C9 C14 C15 -173.5(2) . . . . ?
C8 C9 C14 C15 4.7(3) . . . . ?
C12 C13 C14 C9 2.8(4) . . . . ?
C12 C13 C14 C15 175.0(2) . . . . ?
C1 C2 C15 C16 -26.4(4) . . . . ?
C3 C2 C15 C16 148.0(4) . . . . ?
C1 C2 C15 C16' -8.0(12) . . . . ?
C3 C2 C15 C16' 166.4(12) . . . . ?
C1 C2 C15 C14 152.7(2) . . . . ?
C3 C2 C15 C14 -32.9(3) . . . . ?
C9 C14 C15 C16 -159.0(4) . . . . ?
C13 C14 C15 C16 28.9(5) . . . . ?
C9 C14 C15 C16' -177.6(12) . . . . ?
C13 C14 C15 C16' 10.3(12) . . . . ?
C9 C14 C15 C2 21.9(3) . . . . ?
C13 C14 C15 C2 -150.1(2) . . . . ?
C16' C15 C16 C17 -74.2(17) . . . . ?
C2 C15 C16 C17 21.8(6) . . . . ?
C14 C15 C16 C17 -157.3(3) . . . . ?
C16' C15 C16 C45 109.8(18) . . . . ?
C2 C15 C16 C45 -154.2(3) . . . . ?
C14 C15 C16 C45 26.8(6) . . . . ?
C16 C15 C16' C17 79(2) . . . . ?
C2 C15 C16' C17 -14(2) . . . . ?
C14 C15 C16' C17 -174.2(11) . . . . ?
C16 C15 C16' C45' -88(3) . . . . ?
C2 C15 C16' C45' 179.1(15) . . . . ?
C14 C15 C16' C45' 19(3) . . . . ?
C15 C16' C17 C18 -166.2(11) . . . . ?
C45' C16' C17 C18 3(2) . . . . ?
C15 C16' C17 C34 33(2) . . . . ?
C45' C16' C17 C34 -158.5(11) . . . . ?
C15 C16' C17 C16 -74.7(17) . . . . ?
C45' C16' C17 C16 94(3) . . . . ?
C15 C16 C17 C18 177.0(3) . . . . ?
C45 C16 C17 C18 -7.2(7) . . . . ?
C15 C16 C17 C16' 78.2(18) . . . . ?
C45 C16 C17 C16' -106.0(18) . . . . ?
C15 C16 C17 C34 -2.5(6) . . . . ?
C45 C16 C17 C34 173.3(3) . . . . ?
C16' C17 C18 C19 -153.7(12) . . . . ?
C34 C17 C18 C19 7.0(4) . . . . ?
C16 C17 C18 C19 -172.5(4) . . . . ?
C17 C18 C19 C32 2.4(4) . . . . ?
C17 C18 C19 C20 -176.8(2) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C32 C19 C20 C21 -179.8(2) . . . . ?
C18 C19 C20 C25 178.2(2) . . . . ?
C32 C19 C20 C25 -1.0(3) . . . . ?
C25 C20 C21 C22 -1.3(4) . . . . ?
C19 C20 C21 C22 177.5(3) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C20 -1.8(4) . . . . ?
C23 C24 C25 C26 174.9(3) . . . . ?
C21 C20 C25 C24 1.9(4) . . . . ?
C19 C20 C25 C24 -176.9(2) . . . . ?
C21 C20 C25 C26 -174.8(2) . . . . ?
C19 C20 C25 C26 6.4(3) . . . . ?
C24 C25 C26 C31 -179.5(2) . . . . ?
C20 C25 C26 C31 -2.9(4) . . . . ?
C24 C25 C26 C27 -2.8(4) . . . . ?
C20 C25 C26 C27 173.9(3) . . . . ?
C31 C26 C27 C28 3.8(5) . . . . ?
C25 C26 C27 C28 -172.9(3) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 C30 -2.5(6) . . . . ?
C28 C29 C30 C31 2.0(5) . . . . ?
C29 C30 C31 C26 1.5(4) . . . . ?
C29 C30 C31 C32 -180.0(3) . . . . ?
C27 C26 C31 C30 -4.3(4) . . . . ?
C25 C26 C31 C30 172.5(2) . . . . ?
C27 C26 C31 C32 177.2(2) . . . . ?
C25 C26 C31 C32 -6.0(4) . . . . ?
C18 C19 C32 C33 -8.3(3) . . . . ?
C20 C19 C32 C33 170.9(2) . . . . ?
C18 C19 C32 C31 172.9(2) . . . . ?
C20 C19 C32 C31 -7.8(3) . . . . ?
C30 C31 C32 C33 14.2(4) . . . . ?
C26 C31 C32 C33 -167.3(2) . . . . ?
C30 C31 C32 C19 -167.1(2) . . . . ?
C26 C31 C32 C19 11.4(3) . . . . ?
C19 C32 C33 C34 4.8(3) . . . . ?
C31 C32 C33 C34 -176.5(2) . . . . ?
C32 C33 C34 C17 4.7(4) . . . . ?
C32 C33 C34 C1 -173.3(2) . . . . ?
C18 C17 C34 C33 -10.4(3) . . . . ?
C16' C17 C34 C33 151.8(10) . . . . ?
C16 C17 C34 C33 169.1(3) . . . . ?
C18 C17 C34 C1 167.7(2) . . . . ?
C16' C17 C34 C1 -30.2(11) . . . . ?
C16 C17 C34 C1 -12.8(4) . . . . ?
C2 C1 C34 C33 -173.7(2) . . . . ?
C35 C1 C34 C33 1.7(3) . . . . ?
C2 C1 C34 C17 8.3(3) . . . . ?
C35 C1 C34 C17 -176.3(2) . . . . ?
C2 C1 C35 C36 58.5(3) . . . . ?
C34 C1 C35 C36 -116.8(2) . . . . ?
C2 C1 C35 C44 -120.1(3) . . . . ?
C34 C1 C35 C44 64.6(3) . . . . ?
C44 C35 C36 C37 2.3(3) . . . . ?
C1 C35 C36 C37 -176.4(2) . . . . ?
C35 C36 C37 C38 -1.0(4) . . . . ?
C36 C37 C38 C39 -0.6(4) . . . . ?
C37 C38 C39 C40 -179.6(2) . . . . ?
C37 C38 C39 C44 0.9(4) . . . . ?
C38 C39 C40 C41 178.4(3) . . . . ?
C44 C39 C40 C41 -2.1(4) . . . . ?
C39 C40 C41 C42 2.0(4) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
C41 C42 C43 C44 -2.9(4) . . . . ?
C42 C43 C44 C35 -178.4(2) . . . . ?
C42 C43 C44 C39 2.7(3) . . . . ?
C36 C35 C44 C43 179.2(2) . . . . ?
C1 C35 C44 C43 -2.1(3) . . . . ?
C36 C35 C44 C39 -1.9(3) . . . . ?
C1 C35 C44 C39 176.74(19) . . . . ?
C38 C39 C44 C43 179.3(2) . . . . ?
C40 C39 C44 C43 -0.3(3) . . . . ?
C38 C39 C44 C35 0.4(3) . . . . ?
C40 C39 C44 C35 -179.2(2) . . . . ?
C15 C16 C45 C46 65.9(6) . . . . ?
C17 C16 C45 C46 -109.8(5) . . . . ?
C15 C16 C45 C54 -113.0(4) . . . . ?
C17 C16 C45 C54 71.2(6) . . . . ?
C54 C45 C46 C47 0.8(6) . . . . ?
C16 C45 C46 C47 -178.2(4) . . . . ?
C45 C46 C47 C48 1.7(7) . . . . ?
C46 C47 C48 C49 -1.5(7) . . . . ?
C47 C48 C49 C50 -179.3(5) . . . . ?
C47 C48 C49 C54 -1.1(9) . . . . ?
C48 C49 C50 C51 179.0(5) . . . . ?
C54 C49 C50 C51 0.8(9) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C50 C51 C52 C53 0.6(6) . . . . ?
C51 C52 C53 C54 -0.8(7) . . . . ?
C52 C53 C54 C49 1.0(7) . . . . ?
C52 C53 C54 C45 178.1(4) . . . . ?
C50 C49 C54 C53 -1.0(9) . . . . ?
C48 C49 C54 C53 -179.2(5) . . . . ?
C50 C49 C54 C45 -178.2(5) . . . . ?
C48 C49 C54 C45 3.5(8) . . . . ?
C46 C45 C54 C53 179.5(4) . . . . ?
C16 C45 C54 C53 -1.6(5) . . . . ?
C46 C45 C54 C49 -3.4(6) . . . . ?
C16 C45 C54 C49 175.6(5) . . . . ?
C17 C16' C45' C46' 73(2) . . . . ?
C15 C16' C45' C46' -119(2) . . . . ?
C17 C16' C45' C54' -111.6(16) . . . . ?
C15 C16' C45' C54' 56(3) . . . . ?
C54' C45' C46' C47' -2(3) . . . . ?
C16' C45' C46' C47' 172.8(18) . . . . ?
C45' C46' C47' C48' 1(3) . . . . ?
C46' C47' C48' C49' 2(3) . . . . ?
C47' C48' C49' C50' -179(3) . . . . ?
C47' C48' C49' C54' -5(4) . . . . ?
C48' C49' C50' C51' 179(2) . . . . ?
C54' C49' C50' C51' 6(4) . . . . ?
C49' C50' C51' C52' -1(3) . . . . ?
C50' C51' C52' C53' 0(3) . . . . ?
C51' C52' C53' C54' -3(3) . . . . ?
C52' C53' C54' C45' -179.4(18) . . . . ?
C52' C53' C54' C49' 7(3) . . . . ?
C46' C45' C54' C53' -174.0(19) . . . . ?
C16' C45' C54' C53' 11(2) . . . . ?
C46' C45' C54' C49' 0(3) . . . . ?
C16' C45' C54' C49' -175(2) . . . . ?
C50' C49' C54' C53' -8(4) . . . . ?
C48' C49' C54' C53' 178(3) . . . . ?
C50' C49' C54' C45' 178(2) . . . . ?
C48' C49' C54' C45' 4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.843
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_rd393_0m
_database_code_depnum_ccdc_archive 'CCDC 1035607'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H81.40'
_chemical_formula_weight         1018.83

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6054(2)
_cell_length_b                   18.7609(6)
_cell_length_c                   21.2252(8)
_cell_angle_alpha                72.252(2)
_cell_angle_beta                 84.027(2)
_cell_angle_gamma                87.900(2)
_cell_volume                     2868.67(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7092
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      29.86

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1099
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9960
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            25427
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.14
_diffrn_reflns_theta_max         29.91
_reflns_number_total             15305
_reflns_number_gt                9787
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0751P)²+0.6576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15305
_refine_ls_number_parameters     1103
_refine_ls_number_restraints     852
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.01756(19) 0.23339(8) 0.07289(8) 0.0229(3) Uani 1 1 d D . .
C2 C -0.13310(19) 0.19120(8) 0.07324(8) 0.0236(3) Uani 1 1 d . C .
C3 C -0.20457(19) 0.12978(8) 0.13202(8) 0.0262(3) Uani 1 1 d . . .
C4 C -0.1632(2) 0.11902(9) 0.19719(9) 0.0339(4) Uani 1 1 d . C .
H4 H -0.0985 0.1567 0.2060 0.041 Uiso 1 1 calc R . .
C5 C -0.2128(2) 0.05599(10) 0.24892(10) 0.0385(4) Uani 1 1 d . . .
H5 H -0.1838 0.0510 0.2925 0.046 Uiso 1 1 calc R C .
C6 C -0.3056(2) -0.00027(9) 0.23675(10) 0.0390(4) Uani 1 1 d . C .
H6 H -0.3309 -0.0460 0.2710 0.047 Uiso 1 1 calc R . .
C7 C -0.3599(2) 0.01088(9) 0.17522(10) 0.0358(4) Uani 1 1 d . . .
H7 H -0.4279 -0.0267 0.1678 0.043 Uiso 1 1 calc R C .
C8 C -0.31825(19) 0.07623(8) 0.12246(9) 0.0287(3) Uani 1 1 d . C .
C9 C -0.40973(19) 0.09438(9) 0.06219(9) 0.0287(3) Uani 1 1 d . . .
C10 C -0.5504(2) 0.05049(10) 0.05619(10) 0.0358(4) Uani 1 1 d . C .
H10 H -0.5698 0.0022 0.0873 0.043 Uiso 1 1 calc R . .
C11 C -0.6597(2) 0.07619(10) 0.00638(10) 0.0384(4) Uani 1 1 d . . .
H11 H -0.7509 0.0451 0.0022 0.046 Uiso 1 1 calc R C .
C12 C -0.6369(2) 0.14729(10) -0.03763(10) 0.0346(4) Uani 1 1 d . C .
H12 H -0.7180 0.1667 -0.0699 0.042 Uiso 1 1 calc R . .
C13 C -0.49627(19) 0.19002(9) -0.03467(9) 0.0301(4) Uani 1 1 d . . .
H13 H -0.4818 0.2390 -0.0650 0.036 Uiso 1 1 calc R C .
C14 C -0.37345(19) 0.16240(8) 0.01252(9) 0.0265(3) Uani 1 1 d . C .
C15 C -0.21084(19) 0.20319(8) 0.01217(8) 0.0246(3) Uani 1 1 d . . .
C16 C -0.12709(19) 0.24977(8) -0.04766(8) 0.0240(3) Uani 1 1 d D C .
C17 C 0.02152(19) 0.29201(8) -0.04696(8) 0.0238(3) Uani 1 1 d . . .
C18 C 0.1045(2) 0.34170(9) -0.10974(8) 0.0274(3) Uani 1 1 d . C .
H18A H 0.1378 0.3109 -0.1396 0.033 Uiso 0.70 1 d PR A 2
H18B H 0.0134 0.3778 -0.1304 0.033 Uiso 0.70 1 d PR A 2
H18 H 0.0588 0.3458 -0.1505 0.033 Uiso 0.30 1 d PR A 1
C19 C 0.25961(19) 0.38439(8) -0.10840(8) 0.0244(3) Uani 1 1 d . . .
C20 C 0.33620(19) 0.43563(8) -0.17062(8) 0.0257(3) Uani 1 1 d . C .
C21 C 0.2655(2) 0.44341(9) -0.23132(9) 0.0328(4) Uani 1 1 d . . .
H21 H 0.1648 0.4149 -0.2315 0.039 Uiso 1 1 calc R C .
C22 C 0.3391(2) 0.49135(10) -0.29023(9) 0.0393(4) Uani 1 1 d . C .
H22 H 0.2905 0.4953 -0.3306 0.047 Uiso 1 1 calc R . .
C23 C 0.4847(3) 0.53394(11) -0.29054(9) 0.0429(4) Uani 1 1 d . . .
H23 H 0.5346 0.5676 -0.3311 0.051 Uiso 1 1 calc R C .
C24 C 0.5568(2) 0.52770(10) -0.23263(9) 0.0370(4) Uani 1 1 d . C .
H24 H 0.6564 0.5573 -0.2337 0.044 Uiso 1 1 calc R . .
C25 C 0.4864(2) 0.47827(8) -0.17132(8) 0.0277(3) Uani 1 1 d . . .
C26 C 0.56691(19) 0.46842(8) -0.10999(8) 0.0255(3) Uani 1 1 d . C .
C27 C 0.7230(2) 0.50635(9) -0.10889(9) 0.0316(4) Uani 1 1 d . . .
H27 H 0.7741 0.5408 -0.1488 0.038 Uiso 1 1 calc R C .
C28 C 0.8022(2) 0.49456(9) -0.05157(9) 0.0330(4) Uani 1 1 d . C .
H28 H 0.9079 0.5203 -0.0521 0.040 Uiso 1 1 calc R . .
C29 C 0.7282(2) 0.44491(9) 0.00764(9) 0.0314(4) Uani 1 1 d . . .
H29 H 0.7825 0.4373 0.0475 0.038 Uiso 1 1 calc R C .
C30 C 0.5763(2) 0.40680(8) 0.00831(8) 0.0271(3) Uani 1 1 d . C .
H30 H 0.5276 0.3726 0.0488 0.033 Uiso 1 1 calc R . .
C31 C 0.49179(19) 0.41756(8) -0.04986(8) 0.0235(3) Uani 1 1 d . . .
C32 C 0.33171(19) 0.37697(8) -0.04960(8) 0.0223(3) Uani 1 1 d . C .
C33 C 0.25117(19) 0.32731(8) 0.01344(8) 0.0252(3) Uani 1 1 d . . .
H33A H 0.2216 0.3579 0.0438 0.030 Uiso 0.70 1 d PR B 1
H33B H 0.3424 0.2906 0.0331 0.030 Uiso 0.70 1 d PR B 1
H33 H 0.3006 0.3223 0.0537 0.030 Uiso 0.30 1 d PR B 2
C34 C 0.09115(18) 0.28494(8) 0.01321(8) 0.0223(3) Uani 1 1 d . C .
C35 C 0.1125(8) 0.2234(4) 0.1330(3) 0.0202(7) Uani 0.70 1 d PDU C 1
C36 C 0.0750(6) 0.2708(3) 0.1740(2) 0.0219(6) Uani 0.70 1 d PDU C 1
C37 C -0.0574(4) 0.3268(2) 0.16042(19) 0.0244(6) Uani 0.70 1 d PDU C 1
H37 H -0.1222 0.3331 0.1232 0.029 Uiso 0.70 1 calc PR C 1
C38 C -0.0942(3) 0.37243(16) 0.20037(16) 0.0275(6) Uani 0.70 1 d PDU C 1
H38 H -0.1824 0.4103 0.1902 0.033 Uiso 0.70 1 calc PR C 1
C39 C -0.0008(4) 0.36252(16) 0.25588(14) 0.0277(6) Uani 0.70 1 d PDU C 1
H39 H -0.0258 0.3941 0.2833 0.033 Uiso 0.70 1 calc PR C 1
C40 C 0.1259(4) 0.30803(16) 0.27124(14) 0.0254(5) Uani 0.70 1 d PDU C 1
H40 H 0.1863 0.3019 0.3096 0.030 Uiso 0.70 1 calc PR C 1
C41 C 0.1693(4) 0.26030(15) 0.23114(14) 0.0220(5) Uani 0.70 1 d PDU C 1
C42 C 0.3000(3) 0.20242(14) 0.24632(12) 0.0226(4) Uani 0.70 1 d PDU C 1
C43 C 0.3329(3) 0.15900(14) 0.20490(12) 0.0240(5) Uani 0.70 1 d PDU C 1
H43 H 0.4208 0.1209 0.2144 0.029 Uiso 0.70 1 calc PR C 1
C44 C 0.2402(4) 0.16903(14) 0.14858(14) 0.0227(6) Uani 0.70 1 d PDU C 1
H44 H 0.2665 0.1377 0.1211 0.027 Uiso 0.70 1 calc PR C 1
C45 C 0.4052(3) 0.19174(13) 0.30522(12) 0.0262(4) Uani 0.70 1 d PU C 1
H45A H 0.4625 0.1418 0.3157 0.031 Uiso 0.70 1 calc PR C 1
H45B H 0.3236 0.1932 0.3443 0.031 Uiso 0.70 1 calc PR C 1
C46 C 0.5475(3) 0.25180(13) 0.29249(12) 0.0266(4) Uani 0.70 1 d PU C 1
H46A H 0.6385 0.2454 0.2577 0.032 Uiso 0.70 1 calc PR C 1
H46B H 0.4926 0.3017 0.2752 0.032 Uiso 0.70 1 calc PR C 1
C47 C 0.6371(3) 0.24942(15) 0.35392(13) 0.0281(5) Uani 0.70 1 d PU C 1
H47A H 0.5448 0.2472 0.3910 0.034 Uiso 0.70 1 calc PR C 1
H47B H 0.7032 0.2966 0.3448 0.034 Uiso 0.70 1 calc PR C 1
C48 C 0.7644(4) 0.18355(16) 0.37612(16) 0.0279(6) Uani 0.70 1 d PU C 1
H48A H 0.6959 0.1365 0.3935 0.034 Uiso 0.70 1 calc PR C 1
H48B H 0.8444 0.1801 0.3372 0.034 Uiso 0.70 1 calc PR C 1
C49 C 0.8745(5) 0.1916(2) 0.4297(2) 0.0286(7) Uani 0.70 1 d PU C 1
H49A H 0.9353 0.2405 0.4131 0.034 Uiso 0.70 1 calc PR C 1
H49B H 0.7937 0.1920 0.4693 0.034 Uiso 0.70 1 calc PR C 1
C50 C 1.0124(4) 0.1302(3) 0.4508(2) 0.0292(7) Uani 0.70 1 d PU C 1
H50A H 1.0805 0.1235 0.4106 0.035 Uiso 0.70 1 calc PR C 1
H50B H 0.9517 0.0825 0.4752 0.035 Uiso 0.70 1 calc PR C 1
C51 C 1.1396(6) 0.1481(4) 0.4949(3) 0.0305(7) Uani 0.70 1 d PU C 1
H51A H 1.1938 0.1974 0.4712 0.037 Uiso 0.70 1 calc PR C 1
H51B H 1.0707 0.1526 0.5357 0.037 Uiso 0.70 1 calc PR C 1
C52 C 1.2864(6) 0.0914(3) 0.5150(3) 0.0306(7) Uani 0.70 1 d PU C 1
H52A H 1.3546 0.0858 0.4745 0.037 Uiso 0.70 1 calc PR C 1
H52B H 1.2334 0.0423 0.5403 0.037 Uiso 0.70 1 calc PR C 1
C53 C 1.4116(8) 0.1134(4) 0.5573(4) 0.0325(8) Uani 0.70 1 d PU C 1
H53A H 1.4644 0.1624 0.5315 0.039 Uiso 0.70 1 calc PR C 1
H53B H 1.3417 0.1202 0.5971 0.039 Uiso 0.70 1 calc PR C 1
C54 C 1.5602(8) 0.0582(4) 0.5800(4) 0.0326(8) Uani 0.70 1 d PU C 1
H54A H 1.6289 0.0501 0.5405 0.039 Uiso 0.70 1 calc PR C 1
H54B H 1.5084 0.0096 0.6074 0.039 Uiso 0.70 1 calc PR C 1
C55 C 1.6848(9) 0.0842(4) 0.6200(4) 0.0355(10) Uani 0.70 1 d PU C 1
H55A H 1.6146 0.0951 0.6580 0.043 Uiso 0.70 1 calc PR C 1
H55B H 1.7409 0.1315 0.5917 0.043 Uiso 0.70 1 calc PR C 1
C56 C 1.8297(11) 0.0280(5) 0.6466(5) 0.0455(13) Uani 0.70 1 d PU C 1
H56A H 1.7760 -0.0177 0.6775 0.068 Uiso 0.70 1 calc PR C 1
H56B H 1.9074 0.0497 0.6699 0.068 Uiso 0.70 1 calc PR C 1
H56C H 1.8987 0.0160 0.6095 0.068 Uiso 0.70 1 calc PR C 1
C35' C 0.112(2) 0.2328(10) 0.1322(8) 0.0293(19) Uani 0.30 1 d PDU C 2
C36' C 0.0499(15) 0.2809(7) 0.1706(6) 0.0275(15) Uani 0.30 1 d PDU C 2
C37' C -0.1063(11) 0.3235(5) 0.1571(4) 0.0336(16) Uani 0.30 1 d PDU C 2
H37' H -0.1712 0.3201 0.1222 0.040 Uiso 0.30 1 calc PR C 2
C38' C -0.1653(10) 0.3701(4) 0.1942(4) 0.0406(15) Uani 0.30 1 d PDU C 2
H38' H -0.2675 0.4003 0.1834 0.049 Uiso 0.30 1 calc PR C 2
C39' C -0.0756(10) 0.3731(4) 0.2473(4) 0.0396(14) Uani 0.30 1 d PDU C 2
H39' H -0.1189 0.4045 0.2731 0.048 Uiso 0.30 1 calc PR C 2
C40' C 0.0733(9) 0.3316(4) 0.2626(3) 0.0333(14) Uani 0.30 1 d PDU C 2
H40' H 0.1330 0.3349 0.2988 0.040 Uiso 0.30 1 calc PR C 2
C41' C 0.1411(9) 0.2834(4) 0.2255(4) 0.0317(13) Uani 0.30 1 d PDU C 2
C42' C 0.2974(7) 0.2393(4) 0.2401(3) 0.0300(10) Uani 0.30 1 d PDU C 2
C43' C 0.3522(7) 0.1943(4) 0.2018(3) 0.0303(11) Uani 0.30 1 d PDU C 2
H43' H 0.4537 0.1635 0.2122 0.036 Uiso 0.30 1 calc PR C 2
C44' C 0.2633(9) 0.1919(4) 0.1473(3) 0.0292(15) Uani 0.30 1 d PDU C 2
H44' H 0.3089 0.1616 0.1207 0.035 Uiso 0.30 1 calc PR C 2
C45' C 0.3958(7) 0.2458(4) 0.2966(3) 0.0385(11) Uani 0.30 1 d PDU C 2
H45C H 0.4325 0.2985 0.2865 0.046 Uiso 0.30 1 calc PR C 2
H45D H 0.3128 0.2339 0.3375 0.046 Uiso 0.30 1 calc PR C 2
C46' C 0.5560(7) 0.1968(4) 0.3107(3) 0.0409(11) Uani 0.30 1 d PDU C 2
H46C H 0.6380 0.2065 0.2696 0.049 Uiso 0.30 1 calc PR C 2
H46D H 0.5200 0.1437 0.3242 0.049 Uiso 0.30 1 calc PR C 2
C47' C 0.6526(8) 0.2109(4) 0.3661(3) 0.0391(13) Uani 0.30 1 d PDU C 2
H47C H 0.6934 0.2635 0.3517 0.047 Uiso 0.30 1 calc PR C 2
H47D H 0.5691 0.2035 0.4065 0.047 Uiso 0.30 1 calc PR C 2
C48' C 0.8095(10) 0.1591(5) 0.3823(5) 0.0432(16) Uani 0.30 1 d PDU C 2
H48C H 0.8873 0.1634 0.3409 0.052 Uiso 0.30 1 calc PR C 2
H48D H 0.7670 0.1068 0.4001 0.052 Uiso 0.30 1 calc PR C 2
C49' C 0.9164(13) 0.1760(6) 0.4327(6) 0.0407(18) Uani 0.30 1 d PDU C 2
H49C H 0.9636 0.2274 0.4139 0.049 Uiso 0.30 1 calc PR C 2
H49D H 0.8368 0.1744 0.4731 0.049 Uiso 0.30 1 calc PR C 2
C50' C 1.0675(12) 0.1225(7) 0.4522(6) 0.0423(19) Uani 0.30 1 d PDU C 2
H50C H 1.1426 0.1217 0.4114 0.051 Uiso 0.30 1 calc PR C 2
H50D H 1.0193 0.0716 0.4735 0.051 Uiso 0.30 1 calc PR C 2
C51' C 1.1818(16) 0.1413(9) 0.4989(8) 0.040(2) Uani 0.30 1 d PDU C 2
H51C H 1.2319 0.1918 0.4773 0.048 Uiso 0.30 1 calc PR C 2
H51D H 1.1067 0.1428 0.5395 0.048 Uiso 0.30 1 calc PR C 2
C52' C 1.3308(16) 0.0866(9) 0.5187(8) 0.042(2) Uani 0.30 1 d PDU C 2
H52C H 1.4040 0.0841 0.4781 0.051 Uiso 0.30 1 calc PR C 2
H52D H 1.2805 0.0363 0.5414 0.051 Uiso 0.30 1 calc PR C 2
C53' C 1.4475(19) 0.1065(10) 0.5639(9) 0.041(2) Uani 0.30 1 d PDU C 2
H53C H 1.3742 0.1085 0.6047 0.049 Uiso 0.30 1 calc PR C 2
H53D H 1.4964 0.1571 0.5414 0.049 Uiso 0.30 1 calc PR C 2
C54' C 1.5985(19) 0.0526(11) 0.5835(10) 0.043(2) Uani 0.30 1 d PDU C 2
H54C H 1.5501 0.0022 0.6074 0.052 Uiso 0.30 1 calc PR C 2
H54D H 1.6703 0.0493 0.5428 0.052 Uiso 0.30 1 calc PR C 2
C55' C 1.716(2) 0.0753(11) 0.6269(11) 0.043(2) Uani 0.30 1 d PDU C 2
H55C H 1.6433 0.0789 0.6674 0.052 Uiso 0.30 1 calc PR C 2
H55D H 1.7640 0.1256 0.6028 0.052 Uiso 0.30 1 calc PR C 2
C56' C 1.867(2) 0.0218(13) 0.6473(13) 0.056(3) Uani 0.30 1 d PDU C 2
H56D H 1.8203 -0.0279 0.6723 0.083 Uiso 0.30 1 calc PR C 2
H56E H 1.9380 0.0399 0.6752 0.083 Uiso 0.30 1 calc PR C 2
H56F H 1.9410 0.0187 0.6075 0.083 Uiso 0.30 1 calc PR C 2
C57 C -0.1856(9) 0.25234(19) -0.11382(19) 0.0194(6) Uani 0.70 1 d PDU C 1
C58 C -0.1741(7) 0.18744(19) -0.1361(2) 0.0215(6) Uani 0.70 1 d PDU C 1
C59 C -0.0772(7) 0.1232(2) -0.1039(2) 0.0243(6) Uani 0.70 1 d PDU C 1
H59 H -0.0202 0.1227 -0.0660 0.029 Uiso 0.70 1 calc PR C 1
C60 C -0.0635(5) 0.06169(19) -0.12611(19) 0.0269(6) Uani 0.70 1 d PDU C 1
H60 H 0.0051 0.0197 -0.1044 0.032 Uiso 0.70 1 calc PR C 1
C61 C -0.1508(4) 0.06069(17) -0.18083(17) 0.0286(6) Uani 0.70 1 d PDU C 1
H61 H -0.1419 0.0178 -0.1960 0.034 Uiso 0.70 1 calc PR C 1
C62 C -0.2487(5) 0.12109(18) -0.21254(17) 0.0270(6) Uani 0.70 1 d PDU C 1
H62 H -0.3094 0.1190 -0.2488 0.032 Uiso 0.70 1 calc PR C 1
C63 C -0.2618(5) 0.18745(16) -0.19233(17) 0.0227(5) Uani 0.70 1 d PDU C 1
C64 C -0.3566(4) 0.25263(16) -0.22665(15) 0.0237(5) Uani 0.70 1 d PDU C 1
C65 C -0.3429(5) 0.31669(16) -0.20907(16) 0.0252(6) Uani 0.70 1 d PDU C 1
H65 H -0.3916 0.3621 -0.2352 0.030 Uiso 0.70 1 calc PR C 1
C66 C -0.2584(7) 0.31643(18) -0.15311(19) 0.0232(7) Uani 0.70 1 d PDU C 1
H66 H -0.2515 0.3617 -0.1423 0.028 Uiso 0.70 1 calc PR C 1
C67 C -0.4818(3) 0.25039(15) -0.27718(12) 0.0248(5) Uani 0.70 1 d PU C 1
H67A H -0.4269 0.2213 -0.3060 0.030 Uiso 0.70 1 calc PR C 1
H67B H -0.5035 0.3019 -0.3056 0.030 Uiso 0.70 1 calc PR C 1
C68 C -0.6602(3) 0.21398(12) -0.24195(11) 0.0218(4) Uani 0.70 1 d PU C 1
H68A H -0.6365 0.1629 -0.2129 0.026 Uiso 0.70 1 calc PR C 1
H68B H -0.7135 0.2434 -0.2132 0.026 Uiso 0.70 1 calc PR C 1
C69 C -0.7933(3) 0.20899(14) -0.28943(13) 0.0258(5) Uani 0.70 1 d PU C 1
H69A H -0.8844 0.1719 -0.2644 0.031 Uiso 0.70 1 calc PR C 1
H69B H -0.7313 0.1898 -0.3244 0.031 Uiso 0.70 1 calc PR C 1
C70 C -0.8860(4) 0.28220(16) -0.32316(17) 0.0264(5) Uani 0.70 1 d PU C 1
H70A H -0.7963 0.3200 -0.3481 0.032 Uiso 0.70 1 calc PR C 1
H70B H -0.9523 0.3012 -0.2888 0.032 Uiso 0.70 1 calc PR C 1
C71 C -1.0141(5) 0.27165(19) -0.3710(2) 0.0259(5) Uani 0.70 1 d PU C 1
H71A H -0.9437 0.2592 -0.4082 0.031 Uiso 0.70 1 calc PR C 1
H71B H -1.0900 0.2280 -0.3472 0.031 Uiso 0.70 1 calc PR C 1
C72 C -1.1333(4) 0.33792(18) -0.40012(19) 0.0264(5) Uani 0.70 1 d PU C 1
H72A H -1.0592 0.3810 -0.4269 0.032 Uiso 0.70 1 calc PR C 1
H72B H -1.2008 0.3524 -0.3634 0.032 Uiso 0.70 1 calc PR C 1
C73 C -1.2628(4) 0.32029(18) -0.44388(19) 0.0250(5) Uani 0.70 1 d PU C 1
H73A H -1.1942 0.3128 -0.4837 0.030 Uiso 0.70 1 calc PR C 1
H73B H -1.3221 0.2724 -0.4189 0.030 Uiso 0.70 1 calc PR C 1
C74 C -1.4048(4) 0.37959(17) -0.46698(19) 0.0266(5) Uani 0.70 1 d PU C 1
H74A H -1.4651 0.3919 -0.4279 0.032 Uiso 0.70 1 calc PR C 1
H74B H -1.3477 0.4257 -0.4972 0.032 Uiso 0.70 1 calc PR C 1
C75 C -1.5420(5) 0.35396(18) -0.5029(2) 0.0268(5) Uani 0.70 1 d PU C 1
H75A H -1.4803 0.3405 -0.5411 0.032 Uiso 0.70 1 calc PR C 1
H75B H -1.5992 0.3081 -0.4722 0.032 Uiso 0.70 1 calc PR C 1
C76 C -1.6852(5) 0.41131(18) -0.5281(2) 0.0278(6) Uani 0.70 1 d PU C 1
H76A H -1.6294 0.4561 -0.5610 0.033 Uiso 0.70 1 calc PR C 1
H76B H -1.7432 0.4270 -0.4904 0.033 Uiso 0.70 1 calc PR C 1
C77 C -1.8257(5) 0.38204(19) -0.5602(2) 0.0286(6) Uani 0.70 1 d PU C 1
H77A H -1.7671 0.3646 -0.5967 0.034 Uiso 0.70 1 calc PR C 1
H77B H -1.8845 0.3384 -0.5267 0.034 Uiso 0.70 1 calc PR C 1
C78 C -1.9657(7) 0.4402(3) -0.5878(3) 0.0414(10) Uani 0.70 1 d PU C 1
H78A H -2.0196 0.4601 -0.5525 0.062 Uiso 0.70 1 calc PR C 1
H78B H -2.0570 0.4169 -0.6042 0.062 Uiso 0.70 1 calc PR C 1
H78C H -1.9105 0.4811 -0.6244 0.062 Uiso 0.70 1 calc PR C 1
C57' C -0.185(3) 0.2488(7) -0.1114(7) 0.048(2) Uani 0.30 1 d PDU C 2
C58' C -0.159(2) 0.1812(6) -0.1287(7) 0.0458(19) Uani 0.30 1 d PDU C 2
C59' C -0.059(2) 0.1210(6) -0.0917(7) 0.043(2) Uani 0.30 1 d PDU C 2
H59' H -0.0131 0.1244 -0.0527 0.052 Uiso 0.30 1 calc PR C 2
C60' C -0.0254(14) 0.0578(6) -0.1104(6) 0.046(2) Uani 0.30 1 d PDU C 2
H60' H 0.0480 0.0193 -0.0862 0.055 Uiso 0.30 1 calc PR C 2
C61' C -0.1004(12) 0.0504(5) -0.1655(5) 0.048(2) Uani 0.30 1 d PDU C 2
H61' H -0.0747 0.0072 -0.1793 0.057 Uiso 0.30 1 calc PR C 2
C62' C -0.2102(13) 0.1044(5) -0.1997(5) 0.0445(19) Uani 0.30 1 d PDU C 2
H62' H -0.2661 0.0967 -0.2351 0.053 Uiso 0.30 1 calc PR C 2
C63' C -0.2423(18) 0.1726(5) -0.1831(6) 0.0505(18) Uani 0.30 1 d PDU C 2
C64' C -0.3576(13) 0.2304(5) -0.2165(6) 0.0524(18) Uani 0.30 1 d PDU C 2
C65' C -0.3629(16) 0.2976(5) -0.2033(6) 0.051(2) Uani 0.30 1 d PDU C 2
H65' H -0.4259 0.3386 -0.2299 0.061 Uiso 0.30 1 calc PR C 2
C66' C -0.276(2) 0.3068(6) -0.1509(7) 0.049(2) Uani 0.30 1 d PDU C 2
H66' H -0.2810 0.3539 -0.1427 0.058 Uiso 0.30 1 calc PR C 2
C67' C -0.4807(11) 0.2148(5) -0.2616(5) 0.0630(17) Uani 0.30 1 d PDU C 2
H67C H -0.4127 0.2177 -0.3046 0.076 Uiso 0.30 1 calc PR C 2
H67D H -0.5243 0.1628 -0.2418 0.076 Uiso 0.30 1 calc PR C 2
C68' C -0.6340(10) 0.2653(5) -0.2744(5) 0.0700(17) Uani 0.30 1 d PDU C 2
H68C H -0.5918 0.3166 -0.2985 0.084 Uiso 0.30 1 calc PR C 2
H68D H -0.6967 0.2663 -0.2313 0.084 Uiso 0.30 1 calc PR C 2
C69' C -0.7637(11) 0.2424(6) -0.3148(5) 0.0698(19) Uani 0.30 1 d PDU C 2
H69C H -0.6984 0.2333 -0.3545 0.084 Uiso 0.30 1 calc PR C 2
H69D H -0.8223 0.1951 -0.2877 0.084 Uiso 0.30 1 calc PR C 2
C70' C -0.9019(15) 0.3023(7) -0.3364(7) 0.076(2) Uani 0.30 1 d PDU C 2
H70C H -0.8432 0.3496 -0.3632 0.091 Uiso 0.30 1 calc PR C 2
H70D H -0.9678 0.3110 -0.2966 0.091 Uiso 0.30 1 calc PR C 2
C71' C -1.0301(19) 0.2800(8) -0.3771(10) 0.080(3) Uani 0.30 1 d PDU C 2
H71C H -1.0929 0.2339 -0.3496 0.096 Uiso 0.30 1 calc PR C 2
H71D H -0.9637 0.2690 -0.4157 0.096 Uiso 0.30 1 calc PR C 2
C72' C -1.1647(19) 0.3420(9) -0.4015(9) 0.088(3) Uani 0.30 1 d PDU C 2
H72C H -1.2331 0.3521 -0.3628 0.105 Uiso 0.30 1 calc PR C 2
H72D H -1.1017 0.3884 -0.4280 0.105 Uiso 0.30 1 calc PR C 2
C73' C -1.290(2) 0.3209(9) -0.4434(10) 0.089(3) Uani 0.30 1 d PDU C 2
H73C H -1.3491 0.2735 -0.4171 0.107 Uiso 0.30 1 calc PR C 2
H73D H -1.2209 0.3120 -0.4825 0.107 Uiso 0.30 1 calc PR C 2
C74' C -1.429(2) 0.3803(9) -0.4669(10) 0.095(3) Uani 0.30 1 d PDU C 2
H74C H -1.4953 0.3909 -0.4281 0.113 Uiso 0.30 1 calc PR C 2
H74D H -1.3707 0.4271 -0.4952 0.113 Uiso 0.30 1 calc PR C 2
C75' C -1.556(2) 0.3552(9) -0.5060(11) 0.095(3) Uani 0.30 1 d PDU C 2
H75C H -1.4889 0.3456 -0.5452 0.115 Uiso 0.30 1 calc PR C 2
H75D H -1.6106 0.3075 -0.4779 0.115 Uiso 0.30 1 calc PR C 2
C76' C -1.700(2) 0.4116(9) -0.5292(11) 0.096(3) Uani 0.30 1 d PDU C 2
H76C H -1.6467 0.4579 -0.5607 0.116 Uiso 0.30 1 calc PR C 2
H76D H -1.7612 0.4245 -0.4906 0.116 Uiso 0.30 1 calc PR C 2
C77' C -1.834(2) 0.3814(9) -0.5631(11) 0.096(4) Uani 0.30 1 d PDU C 2
H77C H -1.9056 0.3421 -0.5294 0.115 Uiso 0.30 1 calc PR C 2
H77D H -1.7706 0.3585 -0.5953 0.115 Uiso 0.30 1 calc PR C 2
C78' C -1.954(2) 0.4439(12) -0.5989(11) 0.097(5) Uani 0.30 1 d PDU C 2
H78D H -2.0105 0.4687 -0.5675 0.146 Uiso 0.30 1 calc PR C 2
H78E H -2.0450 0.4228 -0.6174 0.146 Uiso 0.30 1 calc PR C 2
H78F H -1.8840 0.4804 -0.6350 0.146 Uiso 0.30 1 calc PR C 2


_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
C1 C34 1.414(2) . ?
C1 C2 1.414(2) . ?
C1 C35 1.489(3) . ?
C1 C35' 1.510(5) . ?
C2 C15 1.433(2) . ?
C2 C3 1.486(2) . ?
C3 C4 1.403(2) . ?
C3 C8 1.422(2) . ?
C4 C5 1.379(2) . ?
C5 C6 1.392(3) . ?
C6 C7 1.363(3) . ?
C7 C8 1.405(2) . ?
C8 C9 1.462(2) . ?
C9 C14 1.400(2) . ?
C9 C10 1.413(2) . ?
C10 C11 1.373(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.378(2) . ?
C13 C14 1.410(2) . ?
C14 C15 1.476(2) . ?
C15 C16 1.406(2) . ?
C16 C17 1.408(2) . ?
C16 C57' 1.471(7) . ?
C16 C57 1.503(3) . ?
C17 C34 1.400(2) . ?
C17 C18 1.468(2) . ?
C18 C19 1.457(2) . ?
C19 C32 1.382(2) . ?
C19 C20 1.454(2) . ?
C20 C21 1.412(2) . ?
C20 C25 1.415(2) . ?
C21 C22 1.375(2) . ?
C22 C23 1.387(3) . ?
C23 C24 1.368(3) . ?
C24 C25 1.413(2) . ?
C25 C26 1.454(2) . ?
C26 C27 1.412(2) . ?
C26 C31 1.418(2) . ?
C27 C28 1.368(2) . ?
C28 C29 1.393(2) . ?
C29 C30 1.377(2) . ?
C30 C31 1.408(2) . ?
C31 C32 1.4581(19) . ?
C32 C33 1.464(2) . ?
C33 C34 1.479(2) . ?
C35 C44 1.372(3) . ?
C35 C36 1.426(3) . ?
C36 C37 1.413(3) . ?
C36 C41 1.432(3) . ?
C37 C38 1.381(3) . ?
C38 C39 1.399(4) . ?
C39 C40 1.368(4) . ?
C40 C41 1.421(3) . ?
C41 C42 1.430(3) . ?
C42 C43 1.369(3) . ?
C42 C45 1.512(3) . ?
C43 C44 1.411(3) . ?
C45 C46 1.535(3) . ?
C46 C47 1.521(3) . ?
C47 C48 1.529(4) . ?
C48 C49 1.527(4) . ?
C49 C50 1.523(4) . ?
C50 C51 1.526(4) . ?
C51 C52 1.515(4) . ?
C52 C53 1.521(4) . ?
C53 C54 1.518(4) . ?
C54 C55 1.520(5) . ?
C55 C56 1.524(5) . ?
C35' C44' 1.372(4) . ?
C35' C36' 1.426(4) . ?
C36' C37' 1.413(5) . ?
C36' C41' 1.431(4) . ?
C37' C38' 1.380(4) . ?
C38' C39' 1.393(5) . ?
C39' C40' 1.362(5) . ?
C40' C41' 1.421(5) . ?
C41' C42' 1.429(5) . ?
C42' C43' 1.368(5) . ?
C42' C45' 1.516(6) . ?
C43' C44' 1.412(5) . ?
C45' C46' 1.498(6) . ?
C46' C47' 1.541(6) . ?
C47' C48' 1.512(7) . ?
C48' C49' 1.521(8) . ?
C49' C50' 1.503(7) . ?
C50' C51' 1.509(8) . ?
C51' C52' 1.505(8) . ?
C52' C53' 1.506(8) . ?
C53' C54' 1.508(8) . ?
C54' C55' 1.504(9) . ?
C55' C56' 1.507(9) . ?
C57 C66 1.372(3) . ?
C57 C58 1.431(2) . ?
C58 C59 1.414(3) . ?
C58 C63 1.427(3) . ?
C59 C60 1.370(3) . ?
C60 C61 1.402(4) . ?
C61 C62 1.367(4) . ?
C62 C63 1.432(3) . ?
C63 C64 1.431(3) . ?
C64 C65 1.373(3) . ?
C64 C67 1.517(3) . ?
C65 C66 1.407(3) . ?
C67 C68 1.553(3) . ?
C68 C69 1.525(3) . ?
C69 C70 1.527(3) . ?
C70 C71 1.537(3) . ?
C71 C72 1.521(3) . ?
C72 C73 1.531(3) . ?
C73 C74 1.528(3) . ?
C74 C75 1.525(3) . ?
C75 C76 1.521(3) . ?
C76 C77 1.527(4) . ?
C77 C78 1.524(4) . ?
C57' C66' 1.369(4) . ?
C57' C58' 1.428(4) . ?
C58' C59' 1.411(5) . ?
C58' C63' 1.427(4) . ?
C59' C60' 1.367(5) . ?
C60' C61' 1.399(5) . ?
C61' C62' 1.366(5) . ?
C62' C63' 1.433(4) . ?
C63' C64' 1.428(5) . ?
C64' C65' 1.371(5) . ?
C64' C67' 1.502(7) . ?
C65' C66' 1.408(5) . ?
C67' C68' 1.469(7) . ?
C68' C69' 1.525(7) . ?
C69' C70' 1.509(8) . ?
C70' C71' 1.516(9) . ?
C71' C72' 1.525(9) . ?
C72' C73' 1.507(9) . ?
C73' C74' 1.517(9) . ?
C74' C75' 1.509(9) . ?
C75' C76' 1.508(9) . ?
C76' C77' 1.521(9) . ?
C77' C78' 1.521(9) . ?

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
C34 C1 C2 120.47(14) . . ?
C34 C1 C35 116.6(4) . . ?
C2 C1 C35 122.8(4) . . ?
C34 C1 C35' 112.8(10) . . ?
C2 C1 C35' 126.7(10) . . ?
C35 C1 C35' 6.5(8) . . ?
C1 C2 C15 118.43(14) . . ?
C1 C2 C3 123.36(14) . . ?
C15 C2 C3 117.92(13) . . ?
C4 C3 C8 116.72(15) . . ?
C4 C3 C2 124.40(14) . . ?
C8 C3 C2 118.85(15) . . ?
C5 C4 C3 122.64(16) . . ?
C4 C5 C6 119.50(19) . . ?
C7 C6 C5 119.31(17) . . ?
C6 C7 C8 122.10(16) . . ?
C7 C8 C3 118.95(17) . . ?
C7 C8 C9 120.63(15) . . ?
C3 C8 C9 119.82(14) . . ?
C14 C9 C10 118.40(16) . . ?
C14 C9 C8 119.06(14) . . ?
C10 C9 C8 121.98(16) . . ?
C11 C10 C9 121.34(17) . . ?
C10 C11 C12 119.86(16) . . ?
C13 C12 C11 119.90(17) . . ?
C12 C13 C14 121.20(16) . . ?
C9 C14 C13 118.40(14) . . ?
C9 C14 C15 119.13(15) . . ?
C13 C14 C15 122.46(15) . . ?
C16 C15 C2 120.16(13) . . ?
C16 C15 C14 120.74(14) . . ?
C2 C15 C14 119.00(14) . . ?
C15 C16 C17 120.24(14) . . ?
C15 C16 C57' 119.7(8) . . ?
C17 C16 C57' 119.9(9) . . ?
C15 C16 C57 121.4(3) . . ?
C17 C16 C57 118.2(3) . . ?
C57' C16 C57 2.4(6) . . ?
C34 C17 C16 119.84(14) . . ?
C34 C17 C18 120.69(13) . . ?
C16 C17 C18 119.45(14) . . ?
C19 C18 C17 118.88(14) . . ?
C32 C19 C20 120.65(13) . . ?
C32 C19 C18 121.07(14) . . ?
C20 C19 C18 118.27(14) . . ?
C21 C20 C25 118.57(15) . . ?
C21 C20 C19 121.47(14) . . ?
C25 C20 C19 119.96(14) . . ?
C22 C21 C20 121.40(16) . . ?
C21 C22 C23 119.84(17) . . ?
C24 C23 C22 120.28(17) . . ?
C23 C24 C25 121.52(16) . . ?
C24 C25 C20 118.38(16) . . ?
C24 C25 C26 122.05(14) . . ?
C20 C25 C26 119.54(14) . . ?
C27 C26 C31 118.56(15) . . ?
C27 C26 C25 121.63(15) . . ?
C31 C26 C25 119.77(13) . . ?
C28 C27 C26 121.40(16) . . ?
C27 C28 C29 120.18(15) . . ?
C30 C29 C28 119.95(16) . . ?
C29 C30 C31 121.26(15) . . ?
C30 C31 C26 118.64(13) . . ?
C30 C31 C32 121.55(14) . . ?
C26 C31 C32 119.81(14) . . ?
C19 C32 C31 120.14(14) . . ?
C19 C32 C33 120.73(13) . . ?
C31 C32 C33 119.12(13) . . ?
C32 C33 C34 118.90(14) . . ?
C17 C34 C1 120.38(13) . . ?
C17 C34 C33 119.69(14) . . ?
C1 C34 C33 119.75(14) . . ?
C44 C35 C36 119.3(2) . . ?
C44 C35 C1 119.9(2) . . ?
C36 C35 C1 120.8(2) . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 C41 119.2(2) . . ?
C35 C36 C41 119.6(2) . . ?
C38 C37 C36 121.2(3) . . ?
C37 C38 C39 119.5(2) . . ?
C40 C39 C38 120.9(2) . . ?
C39 C40 C41 121.4(2) . . ?
C40 C41 C42 122.7(2) . . ?
C40 C41 C36 117.8(2) . . ?
C42 C41 C36 119.6(2) . . ?
C43 C42 C41 118.6(2) . . ?
C43 C42 C45 120.8(2) . . ?
C41 C42 C45 120.6(2) . . ?
C42 C43 C44 122.0(2) . . ?
C35 C44 C43 120.9(2) . . ?
C42 C45 C46 112.58(19) . . ?
C47 C46 C45 113.75(19) . . ?
C46 C47 C48 114.5(2) . . ?
C49 C48 C47 112.0(2) . . ?
C50 C49 C48 114.6(3) . . ?
C49 C50 C51 112.3(3) . . ?
C52 C51 C50 115.4(3) . . ?
C51 C52 C53 112.9(3) . . ?
C54 C53 C52 115.5(3) . . ?
C53 C54 C55 113.3(3) . . ?
C54 C55 C56 114.4(4) . . ?
C44' C35' C36' 118.8(4) . . ?
C44' C35' C1 121.9(5) . . ?
C36' C35' C1 119.0(4) . . ?
C37' C36' C35' 120.7(4) . . ?
C37' C36' C41' 119.2(4) . . ?
C35' C36' C41' 120.0(4) . . ?
C38' C37' C36' 120.5(5) . . ?
C37' C38' C39' 120.2(5) . . ?
C40' C39' C38' 120.9(5) . . ?
C39' C40' C41' 121.2(5) . . ?
C40' C41' C42' 122.6(5) . . ?
C40' C41' C36' 118.0(4) . . ?
C42' C41' C36' 119.4(4) . . ?
C43' C42' C41' 118.4(4) . . ?
C43' C42' C45' 123.3(4) . . ?
C41' C42' C45' 118.2(4) . . ?
C42' C43' C44' 122.3(4) . . ?
C35' C44' C43' 120.9(4) . . ?
C46' C45' C42' 115.8(5) . . ?
C45' C46' C47' 111.7(5) . . ?
C48' C47' C46' 111.7(5) . . ?
C47' C48' C49' 112.8(6) . . ?
C50' C49' C48' 113.6(6) . . ?
C49' C50' C51' 114.4(7) . . ?
C52' C51' C50' 113.7(8) . . ?
C51' C52' C53' 113.6(8) . . ?
C52' C53' C54' 114.1(8) . . ?
C55' C54' C53' 112.8(8) . . ?
C54' C55' C56' 113.6(9) . . ?
C66 C57 C58 118.4(2) . . ?
C66 C57 C16 120.5(2) . . ?
C58 C57 C16 121.0(2) . . ?
C59 C58 C63 119.0(2) . . ?
C59 C58 C57 121.7(2) . . ?
C63 C58 C57 119.3(2) . . ?
C60 C59 C58 121.6(2) . . ?
C59 C60 C61 119.9(2) . . ?
C62 C61 C60 120.3(2) . . ?
C61 C62 C63 121.6(2) . . ?
C58 C63 C64 119.84(19) . . ?
C58 C63 C62 117.6(2) . . ?
C64 C63 C62 122.6(2) . . ?
C65 C64 C63 118.4(2) . . ?
C65 C64 C67 119.9(2) . . ?
C63 C64 C67 121.6(2) . . ?
C64 C65 C66 121.3(2) . . ?
C57 C66 C65 121.6(2) . . ?
C64 C67 C68 110.8(2) . . ?
C69 C68 C67 114.07(19) . . ?
C68 C69 C70 115.6(2) . . ?
C69 C70 C71 111.6(2) . . ?
C72 C71 C70 116.3(2) . . ?
C71 C72 C73 112.3(2) . . ?
C74 C73 C72 115.7(2) . . ?
C75 C74 C73 112.6(2) . . ?
C76 C75 C74 114.9(2) . . ?
C75 C76 C77 113.3(2) . . ?
C78 C77 C76 113.5(3) . . ?
C66' C57' C58' 119.4(5) . . ?
C66' C57' C16 123.0(6) . . ?
C58' C57' C16 117.4(6) . . ?
C59' C58' C63' 118.9(4) . . ?
C59' C58' C57' 121.8(5) . . ?
C63' C58' C57' 119.2(4) . . ?
C60' C59' C58' 121.7(5) . . ?
C59' C60' C61' 119.5(5) . . ?
C62' C61' C60' 120.9(5) . . ?
C61' C62' C63' 121.0(5) . . ?
C58' C63' C64' 119.0(4) . . ?
C58' C63' C62' 117.6(4) . . ?
C64' C63' C62' 123.4(5) . . ?
C65' C64' C63' 119.4(5) . . ?
C65' C64' C67' 120.9(6) . . ?
C63' C64' C67' 119.5(6) . . ?
C64' C65' C66' 120.7(5) . . ?
C57' C66' C65' 121.1(5) . . ?
C68' C67' C64' 115.4(6) . . ?
C67' C68' C69' 113.1(6) . . ?
C70' C69' C68' 111.1(6) . . ?
C69' C70' C71' 111.2(7) . . ?
C70' C71' C72' 111.2(8) . . ?
C73' C72' C71' 111.4(8) . . ?
C72' C73' C74' 113.0(8) . . ?
C75' C74' C73' 111.1(8) . . ?
C76' C75' C74' 113.2(9) . . ?
C75' C76' C77' 111.5(9) . . ?
C76' C77' C78' 110.6(9) . . ?

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
C34 C1 C2 C15 -1.3(2) . . . . ?
C35 C1 C2 C15 -177.72(17) . . . . ?
C35' C1 C2 C15 175.9(3) . . . . ?
C34 C1 C2 C3 172.44(13) . . . . ?
C35 C1 C2 C3 -4.0(2) . . . . ?
C35' C1 C2 C3 -10.4(4) . . . . ?
C1 C2 C3 C4 17.3(2) . . . . ?
C15 C2 C3 C4 -168.99(14) . . . . ?
C1 C2 C3 C8 -160.61(13) . . . . ?
C15 C2 C3 C8 13.1(2) . . . . ?
C8 C3 C4 C5 6.9(2) . . . . ?
C2 C3 C4 C5 -171.02(15) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C7 -5.9(3) . . . . ?
C5 C6 C7 C8 2.9(3) . . . . ?
C6 C7 C8 C3 5.0(2) . . . . ?
C6 C7 C8 C9 -166.12(15) . . . . ?
C4 C3 C8 C7 -9.6(2) . . . . ?
C2 C3 C8 C7 168.41(14) . . . . ?
C4 C3 C8 C9 161.59(14) . . . . ?
C2 C3 C8 C9 -20.4(2) . . . . ?
C7 C8 C9 C14 175.72(15) . . . . ?
C3 C8 C9 C14 4.7(2) . . . . ?
C7 C8 C9 C10 4.4(2) . . . . ?
C3 C8 C9 C10 -166.63(14) . . . . ?
C14 C9 C10 C11 -5.7(2) . . . . ?
C8 C9 C10 C11 165.64(15) . . . . ?
C9 C10 C11 C12 -2.3(3) . . . . ?
C10 C11 C12 C13 5.0(3) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C10 C9 C14 C13 10.8(2) . . . . ?
C8 C9 C14 C13 -160.84(14) . . . . ?
C10 C9 C14 C15 -170.45(14) . . . . ?
C8 C9 C14 C15 17.9(2) . . . . ?
C12 C13 C14 C9 -8.3(2) . . . . ?
C12 C13 C14 C15 172.95(15) . . . . ?
C1 C2 C15 C16 6.8(2) . . . . ?
C3 C2 C15 C16 -167.25(13) . . . . ?
C1 C2 C15 C14 -176.88(12) . . . . ?
C3 C2 C15 C14 9.05(19) . . . . ?
C9 C14 C15 C16 151.31(14) . . . . ?
C13 C14 C15 C16 -30.0(2) . . . . ?
C9 C14 C15 C2 -25.0(2) . . . . ?
C13 C14 C15 C2 153.77(15) . . . . ?
C2 C15 C16 C17 -7.7(2) . . . . ?
C14 C15 C16 C17 176.03(13) . . . . ?
C2 C15 C16 C57' 166.5(6) . . . . ?
C14 C15 C16 C57' -9.7(6) . . . . ?
C2 C15 C16 C57 168.4(2) . . . . ?
C14 C15 C16 C57 -7.8(3) . . . . ?
C15 C16 C17 C34 3.0(2) . . . . ?
C57' C16 C17 C34 -171.3(5) . . . . ?
C57 C16 C17 C34 -173.3(2) . . . . ?
C15 C16 C17 C18 -178.51(14) . . . . ?
C57' C16 C17 C18 7.2(5) . . . . ?
C57 C16 C17 C18 5.2(3) . . . . ?
C34 C17 C18 C19 -0.8(2) . . . . ?
C16 C17 C18 C19 -179.23(13) . . . . ?
C17 C18 C19 C32 2.0(2) . . . . ?
C17 C18 C19 C20 -177.59(14) . . . . ?
C32 C19 C20 C21 179.34(14) . . . . ?
C18 C19 C20 C21 -1.1(2) . . . . ?
C32 C19 C20 C25 0.2(2) . . . . ?
C18 C19 C20 C25 179.77(14) . . . . ?
C25 C20 C21 C22 -0.2(2) . . . . ?
C19 C20 C21 C22 -179.34(16) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C20 -1.1(3) . . . . ?
C23 C24 C25 C26 176.94(17) . . . . ?
C21 C20 C25 C24 1.1(2) . . . . ?
C19 C20 C25 C24 -179.74(15) . . . . ?
C21 C20 C25 C26 -176.93(14) . . . . ?
C19 C20 C25 C26 2.2(2) . . . . ?
C24 C25 C26 C27 -1.8(2) . . . . ?
C20 C25 C26 C27 176.17(14) . . . . ?
C24 C25 C26 C31 -179.44(15) . . . . ?
C20 C25 C26 C31 -1.5(2) . . . . ?
C31 C26 C27 C28 0.4(2) . . . . ?
C25 C26 C27 C28 -177.28(15) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 C31 -0.8(2) . . . . ?
C29 C30 C31 C26 0.4(2) . . . . ?
C29 C30 C31 C32 179.52(14) . . . . ?
C27 C26 C31 C30 -0.2(2) . . . . ?
C25 C26 C31 C30 177.46(13) . . . . ?
C27 C26 C31 C32 -179.34(13) . . . . ?
C25 C26 C31 C32 -1.6(2) . . . . ?
C20 C19 C32 C31 -3.4(2) . . . . ?
C18 C19 C32 C31 177.11(13) . . . . ?
C20 C19 C32 C33 177.90(13) . . . . ?
C18 C19 C32 C33 -1.6(2) . . . . ?
C30 C31 C32 C19 -174.99(14) . . . . ?
C26 C31 C32 C19 4.1(2) . . . . ?
C30 C31 C32 C33 3.8(2) . . . . ?
C26 C31 C32 C33 -177.16(14) . . . . ?
C19 C32 C33 C34 0.1(2) . . . . ?
C31 C32 C33 C34 -178.61(13) . . . . ?
C16 C17 C34 C1 2.6(2) . . . . ?
C18 C17 C34 C1 -175.89(13) . . . . ?
C16 C17 C34 C33 177.78(13) . . . . ?
C18 C17 C34 C33 -0.7(2) . . . . ?
C2 C1 C34 C17 -3.4(2) . . . . ?
C35 C1 C34 C17 173.24(16) . . . . ?
C35' C1 C34 C17 179.1(3) . . . . ?
C2 C1 C34 C33 -178.59(13) . . . . ?
C35 C1 C34 C33 -1.9(2) . . . . ?
C35' C1 C34 C33 3.9(3) . . . . ?
C32 C33 C34 C17 1.0(2) . . . . ?
C32 C33 C34 C1 176.25(13) . . . . ?
C34 C1 C35 C44 -91.3(6) . . . . ?
C2 C1 C35 C44 85.3(6) . . . . ?
C35' C1 C35 C44 -146(10) . . . . ?
C34 C1 C35 C36 87.4(6) . . . . ?
C2 C1 C35 C36 -96.0(6) . . . . ?
C35' C1 C35 C36 32(8) . . . . ?
C44 C35 C36 C37 -179.0(6) . . . . ?
C1 C35 C36 C37 2.3(9) . . . . ?
C44 C35 C36 C41 -0.8(9) . . . . ?
C1 C35 C36 C41 -179.5(5) . . . . ?
C35 C36 C37 C38 179.7(5) . . . . ?
C41 C36 C37 C38 1.5(7) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C38 C39 C40 C41 0.9(4) . . . . ?
C39 C40 C41 C42 -179.4(3) . . . . ?
C39 C40 C41 C36 -0.3(4) . . . . ?
C37 C36 C41 C40 -0.9(6) . . . . ?
C35 C36 C41 C40 -179.1(5) . . . . ?
C37 C36 C41 C42 178.3(4) . . . . ?
C35 C36 C41 C42 0.1(7) . . . . ?
C40 C41 C42 C43 179.9(2) . . . . ?
C36 C41 C42 C43 0.8(4) . . . . ?
C40 C41 C42 C45 -2.8(4) . . . . ?
C36 C41 C42 C45 178.2(3) . . . . ?
C41 C42 C43 C44 -0.9(3) . . . . ?
C45 C42 C43 C44 -178.3(2) . . . . ?
C36 C35 C44 C43 0.7(8) . . . . ?
C1 C35 C44 C43 179.4(4) . . . . ?
C42 C43 C44 C35 0.1(5) . . . . ?
C43 C42 C45 C46 102.5(3) . . . . ?
C41 C42 C45 C46 -74.8(3) . . . . ?
C42 C45 C46 C47 171.5(2) . . . . ?
C45 C46 C47 C48 72.6(3) . . . . ?
C46 C47 C48 C49 169.7(3) . . . . ?
C47 C48 C49 C50 -176.2(3) . . . . ?
C48 C49 C50 C51 169.8(3) . . . . ?
C49 C50 C51 C52 -177.0(4) . . . . ?
C50 C51 C52 C53 178.4(4) . . . . ?
C51 C52 C53 C54 179.1(5) . . . . ?
C52 C53 C54 C55 178.1(5) . . . . ?
C53 C54 C55 C56 176.9(7) . . . . ?
C34 C1 C35' C44' -83.3(18) . . . . ?
C2 C1 C35' C44' 99.4(18) . . . . ?
C35 C1 C35' C44' 44(7) . . . . ?
C34 C1 C35' C36' 91.4(18) . . . . ?
C2 C1 C35' C36' -85.9(18) . . . . ?
C35 C1 C35' C36' -141(11) . . . . ?
C44' C35' C36' C37' -179.5(16) . . . . ?
C1 C35' C36' C37' 6(3) . . . . ?
C44' C35' C36' C41' -3(3) . . . . ?
C1 C35' C36' C41' -177.6(14) . . . . ?
C35' C36' C37' C38' -179.8(15) . . . . ?
C41' C36' C37' C38' 3.5(19) . . . . ?
C36' C37' C38' C39' -2.9(16) . . . . ?
C37' C38' C39' C40' 1.5(13) . . . . ?
C38' C39' C40' C41' -0.6(13) . . . . ?
C39' C40' C41' C42' 179.7(8) . . . . ?
C39' C40' C41' C36' 1.2(14) . . . . ?
C37' C36' C41' C40' -2.6(18) . . . . ?
C35' C36' C41' C40' -179.3(15) . . . . ?
C37' C36' C41' C42' 178.9(11) . . . . ?
C35' C36' C41' C42' 2(2) . . . . ?
C40' C41' C42' C43' 179.8(7) . . . . ?
C36' C41' C42' C43' -1.8(13) . . . . ?
C40' C41' C42' C45' -1.3(11) . . . . ?
C36' C41' C42' C45' 177.2(9) . . . . ?
C41' C42' C43' C44' 2.1(10) . . . . ?
C45' C42' C43' C44' -176.8(6) . . . . ?
C36' C35' C44' C43' 3(2) . . . . ?
C1 C35' C44' C43' 177.8(13) . . . . ?
C42' C43' C44' C35' -2.9(15) . . . . ?
C43' C42' C45' C46' -2.6(9) . . . . ?
C41' C42' C45' C46' 178.5(6) . . . . ?
C42' C45' C46' C47' 176.6(6) . . . . ?
C45' C46' C47' C48' 177.4(6) . . . . ?
C46' C47' C48' C49' 175.2(8) . . . . ?
C47' C48' C49' C50' 177.0(9) . . . . ?
C48' C49' C50' C51' 176.4(10) . . . . ?
C49' C50' C51' C52' 179.1(12) . . . . ?
C50' C51' C52' C53' 178.5(13) . . . . ?
C51' C52' C53' C54' -179.3(14) . . . . ?
C52' C53' C54' C55' 178.2(14) . . . . ?
C53' C54' C55' C56' 179.7(18) . . . . ?
C15 C16 C57 C66 114.4(5) . . . . ?
C17 C16 C57 C66 -69.3(6) . . . . ?
C57' C16 C57 C66 158(26) . . . . ?
C15 C16 C57 C58 -62.8(6) . . . . ?
C17 C16 C57 C58 113.4(5) . . . . ?
C57' C16 C57 C58 -20(25) . . . . ?
C66 C57 C58 C59 170.1(6) . . . . ?
C16 C57 C58 C59 -12.5(9) . . . . ?
C66 C57 C58 C63 -9.6(8) . . . . ?
C16 C57 C58 C63 167.7(4) . . . . ?
C63 C58 C59 C60 1.0(8) . . . . ?
C57 C58 C59 C60 -178.7(5) . . . . ?
C58 C59 C60 C61 -1.8(7) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
C60 C61 C62 C63 1.6(5) . . . . ?
C59 C58 C63 C64 -178.3(4) . . . . ?
C57 C58 C63 C64 1.4(7) . . . . ?
C59 C58 C63 C62 0.9(6) . . . . ?
C57 C58 C63 C62 -179.3(5) . . . . ?
C61 C62 C63 C58 -2.2(5) . . . . ?
C61 C62 C63 C64 177.0(3) . . . . ?
C58 C63 C64 C65 7.5(5) . . . . ?
C62 C63 C64 C65 -171.7(3) . . . . ?
C58 C63 C64 C67 -167.3(4) . . . . ?
C62 C63 C64 C67 13.5(5) . . . . ?
C63 C64 C65 C66 -8.5(5) . . . . ?
C67 C64 C65 C66 166.5(3) . . . . ?
C58 C57 C66 C65 9.0(8) . . . . ?
C16 C57 C66 C65 -168.3(4) . . . . ?
C64 C65 C66 C57 0.1(7) . . . . ?
C65 C64 C67 C68 -97.2(3) . . . . ?
C63 C64 C67 C68 77.6(3) . . . . ?
C64 C67 C68 C69 -179.5(2) . . . . ?
C67 C68 C69 C70 -75.9(3) . . . . ?
C68 C69 C70 C71 178.8(3) . . . . ?
C69 C70 C71 C72 171.6(3) . . . . ?
C70 C71 C72 C73 -176.7(3) . . . . ?
C71 C72 C73 C74 171.5(3) . . . . ?
C72 C73 C74 C75 -172.8(3) . . . . ?
C73 C74 C75 C76 -179.0(3) . . . . ?
C74 C75 C76 C77 -176.7(4) . . . . ?
C75 C76 C77 C78 -177.9(4) . . . . ?
C15 C16 C57' C66' 108.6(17) . . . . ?
C17 C16 C57' C66' -77(2) . . . . ?
C57 C16 C57' C66' -29(24) . . . . ?
C15 C16 C57' C58' -65.1(19) . . . . ?
C17 C16 C57' C58' 109.2(16) . . . . ?
C57 C16 C57' C58' 157(27) . . . . ?
C66' C57' C58' C59' 177.0(18) . . . . ?
C16 C57' C58' C59' -9(3) . . . . ?
C66' C57' C58' C63' -6(3) . . . . ?
C16 C57' C58' C63' 167.9(15) . . . . ?
C63' C58' C59' C60' 7(3) . . . . ?
C57' C58' C59' C60' -176.4(18) . . . . ?
C58' C59' C60' C61' -4(2) . . . . ?
C59' C60' C61' C62' -1.8(17) . . . . ?
C60' C61' C62' C63' 4.3(17) . . . . ?
C59' C58' C63' C64' 173.8(15) . . . . ?
C57' C58' C63' C64' -3(3) . . . . ?
C59' C58' C63' C62' -4(2) . . . . ?
C57' C58' C63' C62' 178.9(17) . . . . ?
C61' C62' C63' C58' -1(2) . . . . ?
C61' C62' C63' C64' -179.0(13) . . . . ?
C58' C63' C64' C65' 11(2) . . . . ?
C62' C63' C64' C65' -171.5(13) . . . . ?
C58' C63' C64' C67' -164.8(14) . . . . ?
C62' C63' C64' C67' 13(2) . . . . ?
C63' C64' C65' C66' -9(2) . . . . ?
C67' C64' C65' C66' 166.3(13) . . . . ?
C58' C57' C66' C65' 8(3) . . . . ?
C16 C57' C66' C65' -165.7(15) . . . . ?
C64' C65' C66' C57' 0(2) . . . . ?
C65' C64' C67' C68' -16.5(17) . . . . ?
C63' C64' C67' C68' 158.9(12) . . . . ?
C64' C67' C68' C69' -174.4(10) . . . . ?
C67' C68' C69' C70' -170.5(11) . . . . ?
C68' C69' C70' C71' 179.5(13) . . . . ?
C69' C70' C71' C72' -177.4(15) . . . . ?
C70' C71' C72' C73' 178.6(16) . . . . ?
C71' C72' C73' C74' 178.3(17) . . . . ?
C72' C73' C74' C75' -177.4(18) . . . . ?
C73' C74' C75' C76' 178.6(19) . . . . ?
C74' C75' C76' C77' -175(2) . . . . ?
C75' C76' C77' C78' -168(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_RD470_0m
_database_code_depnum_ccdc_archive 'CCDC 1035608'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66.15 H56.83 Cl0.45'
_chemical_formula_weight         867.69
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
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/c
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.3755(6)
_cell_length_b                   26.1158(14)
_cell_length_c                   20.0039(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.625(2)
_cell_angle_gamma                90
_cell_volume                     4797.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6501
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.95

_exptl_crystal_description       neddle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             1846
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            22882
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             7790
_reflns_number_gt                4885
_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 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_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)+(0.1187P)²+6.0171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7790
_refine_ls_number_parameters     1015
_refine_ls_number_restraints     1192
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2486
_refine_ls_wR_factor_gt          0.2148
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.023
_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
C1 C 0.4350(4) 0.60348(14) 0.54206(17) 0.0313(8) Uani 1 1 d D . . . .
C2 C 0.5511(4) 0.63685(14) 0.53587(19) 0.0311(8) Uani 1 1 d . . . . .
C3 C 0.6527(4) 0.65416(14) 0.5938(2) 0.0364(9) Uani 1 1 d . . . . .
H3 H 0.6307 0.6496 0.6378 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7826(4) 0.67743(14) 0.5890(2) 0.0351(9) Uani 1 1 d . . . . .
C5 C 0.8909(4) 0.69131(15) 0.65042(19) 0.0361(9) Uani 1 1 d . . . . .
C6 C 0.8684(4) 0.68067(18) 0.7161(2) 0.0495(11) Uani 1 1 d . . . . .
H6 H 0.7814 0.6637 0.7210 0.059 Uiso 1 1 calc R U . . .
C7 C 0.9680(5) 0.6939(2) 0.7740(2) 0.0584(13) Uani 1 1 d . . . . .
H7 H 0.9491 0.6867 0.8179 0.070 Uiso 1 1 calc R U . . .
C8 C 1.0960(5) 0.71779(19) 0.7673(2) 0.0582(13) Uani 1 1 d . . . . .
H8 H 1.1660 0.7269 0.8068 0.070 Uiso 1 1 calc R U . . .
C9 C 1.1221(4) 0.72825(18) 0.7038(2) 0.0526(12) Uani 1 1 d . . . . .
H9 H 1.2107 0.7446 0.7001 0.063 Uiso 1 1 calc R U . . .
C10 C 1.0213(4) 0.71546(15) 0.6436(2) 0.0387(9) Uani 1 1 d . . . . .
C11 C 1.0557(4) 0.72314(14) 0.5756(2) 0.0374(9) Uani 1 1 d . . . . .
C12 C 1.1886(4) 0.74435(18) 0.5687(2) 0.0521(11) Uani 1 1 d . . . . .
H12 H 1.2534 0.7572 0.6078 0.062 Uiso 1 1 calc R U . . .
C13 C 1.2270(5) 0.7469(2) 0.5056(2) 0.0649(14) Uani 1 1 d . . . . .
H13 H 1.3180 0.7613 0.5017 0.078 Uiso 1 1 calc R U . . .
C14 C 1.1338(5) 0.7286(2) 0.4479(2) 0.0605(13) Uani 1 1 d . . . . .
H14 H 1.1617 0.7295 0.4048 0.073 Uiso 1 1 calc R U . . .
C15 C 1.0007(4) 0.70917(17) 0.4536(2) 0.0473(11) Uani 1 1 d . . . . .
H15 H 0.9365 0.6971 0.4138 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9566(4) 0.70664(14) 0.5168(2) 0.0359(9) Uani 1 1 d . . . . .
C17 C 0.8141(4) 0.68600(14) 0.52287(19) 0.0351(9) Uani 1 1 d . . . . .
C18 C 0.7080(4) 0.67381(14) 0.4659(2) 0.0368(9) Uani 1 1 d . . . . .
H18 H 0.7262 0.6819 0.4220 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5746(4) 0.64999(14) 0.46979(19) 0.0327(9) Uani 1 1 d . . . . .
C20 C 0.4653(4) 0.63862(14) 0.41105(18) 0.0330(9) Uani 1 1 d D . . . .
C21 C 0.3436(4) 0.61036(14) 0.41835(19) 0.0336(9) Uani 1 1 d . . . . .
C22 C 0.2052(4) 0.60742(16) 0.36692(19) 0.0388(9) Uani 1 1 d . . . . .
C23 C 0.1659(4) 0.64425(18) 0.3154(2) 0.0503(11) Uani 1 1 d . . . . .
H23 H 0.2362 0.6688 0.3084 0.060 Uiso 1 1 calc R U . . .
C24 C 0.0297(5) 0.6460(2) 0.2748(2) 0.0652(15) Uani 1 1 d . . . . .
H24 H 0.0077 0.6712 0.2399 0.078 Uiso 1 1 calc R U . . .
C25 C -0.0755(5) 0.6115(2) 0.2841(2) 0.0684(15) Uani 1 1 d . . . . .
H25 H -0.1706 0.6132 0.2566 0.082 Uiso 1 1 calc R U . . .
C26 C -0.0412(4) 0.57450(19) 0.3337(2) 0.0512(12) Uani 1 1 d . . . . .
H26 H -0.1135 0.5505 0.3400 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0982(4) 0.57153(16) 0.37524(19) 0.0379(9) Uani 1 1 d . . . . .
C28 C 0.1354(4) 0.53110(15) 0.42728(18) 0.0335(9) Uani 1 1 d . . . . .
C29 C 0.0579(4) 0.48484(15) 0.4226(2) 0.0386(10) Uani 1 1 d . . . . .
H29 H -0.0224 0.4796 0.3859 0.046 Uiso 1 1 calc R U . . .
C30 C 0.0972(4) 0.44694(15) 0.4707(2) 0.0397(10) Uani 1 1 d . . . . .
H30 H 0.0427 0.4161 0.4677 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2163(4) 0.45395(15) 0.5237(2) 0.0381(9) Uani 1 1 d . . . . .
H31 H 0.2444 0.4277 0.5565 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2939(4) 0.49924(14) 0.52855(19) 0.0336(9) Uani 1 1 d . . . . .
H32 H 0.3760 0.5036 0.5646 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2538(4) 0.53907(14) 0.48113(18) 0.0313(8) Uani 1 1 d . . . . .
C34 C 0.3433(4) 0.58535(14) 0.48262(18) 0.0308(8) Uani 1 1 d . . . . .
C35 C 0.398(4) 0.5932(12) 0.6108(10) 0.030(3) Uani 0.65 1 d D U P A 1
C36 C 0.267(3) 0.6097(9) 0.6177(8) 0.030(3) Uani 0.65 1 d . U P A 1
H36 H 0.2055 0.6266 0.5808 0.036 Uiso 0.65 1 calc R U P A 1
C37 C 0.2203(18) 0.6023(4) 0.6795(7) 0.032(2) Uani 0.65 1 d . U P A 1
H37 H 0.1285 0.6155 0.6842 0.039 Uiso 0.65 1 calc R U P A 1
C38 C 0.3046(14) 0.5764(4) 0.7334(5) 0.039(2) Uani 0.65 1 d D U P A 1
C39 C 0.444(2) 0.5573(5) 0.7246(9) 0.038(2) Uani 0.65 1 d . U P A 1
C40 C 0.5419(15) 0.5311(4) 0.7777(7) 0.045(2) Uani 0.65 1 d . U P A 1
H40 H 0.5135 0.5257 0.8201 0.053 Uiso 0.65 1 calc R U P A 1
C41 C 0.6761(14) 0.5135(4) 0.7695(8) 0.050(3) Uani 0.65 1 d . U P A 1
H41 H 0.7381 0.4960 0.8058 0.060 Uiso 0.65 1 calc R U P A 1
C42 C 0.721(2) 0.5217(5) 0.7070(10) 0.047(3) Uani 0.65 1 d . U P A 1
H42 H 0.8136 0.5103 0.7010 0.056 Uiso 0.65 1 calc R U P A 1
C43 C 0.629(4) 0.5462(9) 0.6554(15) 0.040(3) Uani 0.65 1 d . U P A 1
H43 H 0.6594 0.5504 0.6131 0.048 Uiso 0.65 1 calc R U P A 1
C44 C 0.491(2) 0.5658(7) 0.6612(8) 0.033(3) Uani 0.65 1 d . U P A 1
C45 C 0.2488(9) 0.5676(3) 0.7989(4) 0.0460(18) Uani 0.65 1 d D U P A 1
H45A H 0.1742 0.5938 0.8025 0.055 Uiso 0.65 1 calc R U P A 1
H45B H 0.3303 0.5720 0.8385 0.055 Uiso 0.65 1 calc R U P A 1
C46 C 0.1824(8) 0.5142(3) 0.8017(3) 0.0530(16) Uani 0.65 1 d D U P A 1
H46A H 0.1125 0.5081 0.7583 0.064 Uiso 0.65 1 d R U P A 1
H46B H 0.2611 0.4885 0.8049 0.064 Uiso 0.65 1 d R U P A 1
C47 C 0.0962(11) 0.5060(4) 0.8579(5) 0.047(3) Uani 0.4 1 d D U P B 3
H47A H 0.0241 0.5337 0.8580 0.057 Uiso 0.4 1 d R U P B 3
H47B H 0.1679 0.5079 0.9016 0.057 Uiso 0.4 1 d R U P B 3
C48 C 0.0233(10) 0.4516(3) 0.8552(5) 0.047(2) Uani 0.4 1 d D U P B 3
H48A H -0.0476 0.4497 0.8112 0.057 Uiso 0.4 1 d R U P B 3
H48B H 0.0957 0.4240 0.8553 0.057 Uiso 0.4 1 d R U P B 3
C49 C -0.0552(10) 0.4424(4) 0.9123(5) 0.053(2) Uani 0.4 1 d D U P B 3
H49A H -0.1101 0.4737 0.9193 0.063 Uiso 0.4 1 d R U P B 3
H49B H 0.0172 0.4360 0.9548 0.063 Uiso 0.4 1 d R U P B 3
C50 C -0.1592(19) 0.3957(5) 0.9001(9) 0.053(4) Uani 0.4 1 d D U P B 3
H50A H -0.2233 0.3996 0.8552 0.080 Uiso 0.4 1 d R U P B 3
H50B H -0.2180 0.3947 0.9354 0.080 Uiso 0.4 1 d R U P B 3
H50C H -0.1040 0.3637 0.9012 0.080 Uiso 0.4 1 d R U P B 3
C47" C 0.1332(16) 0.5002(8) 0.8679(5) 0.053(3) Uani 0.25 1 d D U P A 1
H47E H 0.0271 0.5047 0.8645 0.064 Uiso 0.25 1 d R U P A 1
H47F H 0.1549 0.4632 0.8733 0.064 Uiso 0.25 1 d R U P A 1
C48" C 0.2222(15) 0.5247(7) 0.9315(5) 0.056(3) Uani 0.25 1 d D U P A 1
H48E H 0.2360 0.5606 0.9185 0.067 Uiso 0.25 1 d R U P A 1
H48F H 0.1608 0.5245 0.9663 0.067 Uiso 0.25 1 d R U P A 1
C49" C 0.3662(15) 0.4975(7) 0.9570(7) 0.063(4) Uani 0.25 1 d D U P A 1
H49E H 0.4304 0.5004 0.9235 0.076 Uiso 0.25 1 d R U P A 1
H49F H 0.3529 0.4607 0.9660 0.076 Uiso 0.25 1 d R U P A 1
C50" C 0.4416(17) 0.5210(8) 1.0265(7) 0.069(4) Uani 0.25 1 d D U P A 1
H50H H 0.4237 0.5580 1.0218 0.103 Uiso 0.25 1 d R U P A 1
H50I H 0.5468 0.5146 1.0361 0.103 Uiso 0.25 1 d R U P A 1
H50J H 0.3995 0.5078 1.0640 0.103 Uiso 0.25 1 d R U P A 1
C35' C 0.401(9) 0.589(2) 0.610(2) 0.033(4) Uani 0.35 1 d D U P A 2
C36' C 0.266(5) 0.6072(19) 0.6281(17) 0.036(4) Uani 0.35 1 d . U P A 2
H36' H 0.2072 0.6306 0.5980 0.043 Uiso 0.35 1 calc R U P A 2
C37' C 0.218(4) 0.5916(10) 0.6879(15) 0.040(4) Uani 0.35 1 d . U P A 2
H37' H 0.1244 0.6022 0.6941 0.047 Uiso 0.35 1 calc R U P A 2
C38' C 0.299(3) 0.5623(8) 0.7358(11) 0.044(3) Uani 0.35 1 d D U P A 2
C39' C 0.437(4) 0.5467(10) 0.7283(17) 0.036(3) Uani 0.35 1 d . U P A 2
C40' C 0.524(3) 0.5163(7) 0.7779(14) 0.037(3) Uani 0.35 1 d . U P A 2
H40' H 0.4902 0.5077 0.8181 0.044 Uiso 0.35 1 calc R U P A 2
C41' C 0.653(3) 0.4993(7) 0.7706(13) 0.036(3) Uani 0.35 1 d . U P A 2
H41' H 0.7104 0.4796 0.8059 0.043 Uiso 0.35 1 calc R U P A 2
C42' C 0.706(3) 0.5106(9) 0.7090(16) 0.029(4) Uani 0.35 1 d . U P A 2
H42' H 0.7979 0.4977 0.7040 0.035 Uiso 0.35 1 calc R U P A 2
C43' C 0.625(6) 0.5394(15) 0.658(3) 0.028(4) Uani 0.35 1 d . U P A 2
H43' H 0.6581 0.5461 0.6170 0.034 Uiso 0.35 1 calc R U P A 2
C44' C 0.491(5) 0.5592(14) 0.6692(17) 0.032(4) Uani 0.35 1 d . U P A 2
C45' C 0.230(2) 0.5447(7) 0.7943(6) 0.051(3) Uani 0.35 1 d D U P A 2
H45C H 0.2612 0.5090 0.8062 0.062 Uiso 0.35 1 calc R U P A 2
H45D H 0.1232 0.5446 0.7787 0.062 Uiso 0.35 1 calc R U P A 2
C46' C 0.2691(14) 0.5778(5) 0.8587(5) 0.058(3) Uani 0.35 1 d D U P A 2
H46C H 0.2371 0.6134 0.8474 0.070 Uiso 0.35 1 calc R U P A 2
H46D H 0.3761 0.5781 0.8747 0.070 Uiso 0.35 1 calc R U P A 2
C47' C 0.1972(17) 0.5581(5) 0.9164(5) 0.066(3) Uani 0.35 1 d D U P A 2
H47C H 0.0924 0.5518 0.8982 0.079 Uiso 0.35 1 calc R U P A 2
H47D H 0.2424 0.5251 0.9336 0.079 Uiso 0.35 1 calc R U P A 2
C48' C 0.2138(19) 0.5965(5) 0.9757(5) 0.077(3) Uani 0.35 1 d D U P A 2
H48C H 0.1530 0.6272 0.9617 0.093 Uiso 0.35 1 calc R U P A 2
H48D H 0.3166 0.6075 0.9896 0.093 Uiso 0.35 1 calc R U P A 2
C49' C 0.1617(16) 0.5680(6) 1.0379(5) 0.078(4) Uani 0.35 1 d D U P A 2
H49C H 0.1332 0.5930 1.0700 0.094 Uiso 0.35 1 calc R U P A 2
H49D H 0.0788 0.5448 1.0211 0.094 Uiso 0.35 1 calc R U P A 2
C50' C 0.300(2) 0.5373(9) 1.0724(11) 0.147(8) Uani 0.35 1 d D U P A 2
H50D H 0.3764 0.5414 1.0456 0.221 Uiso 0.35 1 calc R U P A 2
H50E H 0.2757 0.5009 1.0744 0.221 Uiso 0.35 1 calc R U P A 2
H50F H 0.3359 0.5503 1.1187 0.221 Uiso 0.35 1 calc R U P A 2
C51 C 0.493(3) 0.6479(5) 0.3399(6) 0.034(3) Uani 0.6 1 d D U P C 1
C52 C 0.5078(18) 0.6076(4) 0.2956(8) 0.035(2) Uani 0.6 1 d . U P C 1
H52 H 0.5087 0.5736 0.3126 0.042 Uiso 0.6 1 calc R U P C 1
C53 C 0.5217(12) 0.6146(4) 0.2279(5) 0.041(2) Uani 0.6 1 d . U P C 1
H53 H 0.5268 0.5857 0.1998 0.049 Uiso 0.6 1 calc R U P C 1
C54 C 0.5280(9) 0.6631(4) 0.2017(4) 0.0411(18) Uani 0.6 1 d D U P C 1
C55 C 0.5202(9) 0.7068(4) 0.2444(5) 0.0357(18) Uani 0.6 1 d . U P C 1
C56 C 0.5224(9) 0.7576(4) 0.2196(4) 0.0432(18) Uani 0.6 1 d . U P C 1
H56 H 0.5355 0.7634 0.1743 0.052 Uiso 0.6 1 calc R U P C 1
C57 C 0.5061(10) 0.7977(5) 0.2595(5) 0.044(2) Uani 0.6 1 d . U P C 1
H57 H 0.5113 0.8314 0.2424 0.053 Uiso 0.6 1 calc R U P C 1
C58 C 0.4819(10) 0.7909(4) 0.3247(5) 0.046(2) Uani 0.6 1 d . U P C 1
H58 H 0.4670 0.8198 0.3514 0.055 Uiso 0.6 1 calc R U P C 1
C59 C 0.4795(13) 0.7419(5) 0.3512(5) 0.040(2) Uani 0.6 1 d . U P C 1
H59 H 0.4635 0.7374 0.3962 0.048 Uiso 0.6 1 calc R U P C 1
C60 C 0.5004(14) 0.6990(4) 0.3122(5) 0.035(2) Uani 0.6 1 d . U P C 1
C61 C 0.5502(9) 0.6698(4) 0.1280(4) 0.055(2) Uani 0.6 1 d D U P C 1
H61A H 0.5123 0.6392 0.1010 0.066 Uiso 0.6 1 calc R U P C 1
H61B H 0.4937 0.6998 0.1072 0.066 Uiso 0.6 1 calc R U P C 1
C62 C 0.7109(9) 0.6773(4) 0.1248(4) 0.057(2) Uani 0.6 1 d D U P C 1
H62A H 0.7497 0.7078 0.1519 0.068 Uiso 0.6 1 calc R U P C 1
H62B H 0.7678 0.6471 0.1447 0.068 Uiso 0.6 1 calc R U P C 1
C63 C 0.7263(14) 0.6843(4) 0.0512(4) 0.060(3) Uani 0.6 1 d D U P C 1
H63A H 0.8195 0.7024 0.0520 0.072 Uiso 0.6 1 calc R U P C 1
H63B H 0.6475 0.7076 0.0291 0.072 Uiso 0.6 1 calc R U P C 1
C64 C 0.723(2) 0.6376(5) 0.0047(6) 0.053(2) Uani 0.6 1 d D U P C 1
H64A H 0.6214 0.6274 -0.0141 0.064 Uiso 0.6 1 calc R U P C 1
H64B H 0.7741 0.6084 0.0308 0.064 Uiso 0.6 1 calc R U P C 1
C65 C 0.8003(13) 0.6528(6) -0.0533(6) 0.055(3) Uani 0.6 1 d D U P C 1
H65A H 0.7597 0.6848 -0.0760 0.066 Uiso 0.6 1 calc R U P C 1
H65B H 0.9065 0.6568 -0.0367 0.066 Uiso 0.6 1 calc R U P C 1
C66 C 0.7653(11) 0.6065(5) -0.1008(7) 0.067(3) Uani 0.6 1 d D U P C 1
H66A H 0.6605 0.5995 -0.1091 0.100 Uiso 0.6 1 calc R U P C 1
H66B H 0.8188 0.5765 -0.0794 0.100 Uiso 0.6 1 calc R U P C 1
H66C H 0.7944 0.6138 -0.1442 0.100 Uiso 0.6 1 calc R U P C 1
C51' C 0.488(4) 0.6583(8) 0.3431(9) 0.031(3) Uani 0.4 1 d D U P C 2
C52' C 0.500(3) 0.6217(7) 0.3005(13) 0.034(3) Uani 0.4 1 d . U P C 2
H52' H 0.4873 0.5869 0.3120 0.041 Uiso 0.4 1 calc R U P C 2
C53' C 0.5315(18) 0.6356(6) 0.2341(8) 0.038(3) Uani 0.4 1 d . U P C 2
H53' H 0.5439 0.6094 0.2028 0.046 Uiso 0.4 1 calc R U P C 2
C54' C 0.5437(15) 0.6857(6) 0.2166(7) 0.039(3) Uani 0.4 1 d D U P C 2
C55' C 0.5250(15) 0.7255(5) 0.2639(7) 0.037(3) Uani 0.4 1 d . U P C 2
C56' C 0.5305(17) 0.7764(6) 0.2457(9) 0.042(3) Uani 0.4 1 d . U P C 2
H56' H 0.5515 0.7854 0.2026 0.050 Uiso 0.4 1 calc R U P C 2
C57' C 0.5056(14) 0.8138(5) 0.2901(9) 0.044(3) Uani 0.4 1 d . U P C 2
H57' H 0.5057 0.8488 0.2772 0.053 Uiso 0.4 1 calc R U P C 2
C58' C 0.4798(14) 0.8003(5) 0.3547(7) 0.038(3) Uani 0.4 1 d . U P C 2
H58' H 0.4668 0.8266 0.3858 0.046 Uiso 0.4 1 calc R U P C 2
C59' C 0.4730(18) 0.7507(6) 0.3737(7) 0.033(3) Uani 0.4 1 d . U P C 2
H59C H 0.3762 0.7451 0.3851 0.039 Uiso 0.4 1 calc R U P C 2
H59D H 0.5464 0.7458 0.4163 0.039 Uiso 0.4 1 calc R U P C 2
C60' C 0.495(2) 0.7110(7) 0.3271(8) 0.033(3) Uani 0.4 1 d . U P C 2
C61' C 0.556(6) 0.691(2) 0.1419(12) 0.043(5) Uani 0.115(7) 1 d D U P C 2
H61D H 0.5761 0.7279 0.1355 0.052 Uiso 0.115(7) 1 calc R U P C 2
H61C H 0.4573 0.6846 0.1148 0.052 Uiso 0.115(7) 1 calc R U P C 2
C62' C 0.661(6) 0.661(2) 0.106(3) 0.044(6) Uani 0.115(7) 1 d D U P C 2
H62C H 0.7141 0.6376 0.1411 0.053 Uiso 0.115(7) 1 calc R U P C 2
H62D H 0.5984 0.6397 0.0717 0.053 Uiso 0.115(7) 1 calc R U P C 2
C63' C 0.778(5) 0.6835(19) 0.070(2) 0.046(6) Uani 0.115(7) 1 d D U P C 2
H63C H 0.8790 0.6774 0.0951 0.056 Uiso 0.115(7) 1 calc R U P C 2
H63D H 0.7630 0.7201 0.0577 0.056 Uiso 0.115(7) 1 calc R U P C 2
C64' C 0.731(10) 0.647(3) 0.009(3) 0.046(7) Uani 0.115(7) 1 d D U P C 2
H64C H 0.7339 0.6124 0.0297 0.055 Uiso 0.115(7) 1 calc R U P C 2
H64D H 0.6265 0.6546 -0.0080 0.055 Uiso 0.115(7) 1 calc R U P C 2
C65' C 0.792(6) 0.639(3) -0.056(3) 0.050(8) Uani 0.115(7) 1 d D U P C 2
H65C H 0.7282 0.6119 -0.0808 0.060 Uiso 0.115(7) 1 calc R U P C 2
H65D H 0.7626 0.6707 -0.0825 0.060 Uiso 0.115(7) 1 calc R U P C 2
C66' C 0.941(5) 0.627(2) -0.074(3) 0.073(10) Uani 0.115(7) 1 d D U P C 2
H66D H 0.9300 0.6249 -0.1240 0.110 Uiso 0.115(7) 1 calc R U P C 2
H66E H 0.9759 0.5936 -0.0542 0.110 Uiso 0.115(7) 1 calc R U P C 2
H66F H 1.0107 0.6535 -0.0561 0.110 Uiso 0.115(7) 1 calc R U P C 2
C61" C 0.6029(19) 0.7027(6) 0.1542(7) 0.044(4) Uani 0.285(7) 1 d D U P C 3
H61H H 0.6882 0.7253 0.1621 0.066 Uiso 0.285(7) 1 calc R U P C 3
H61I H 0.5878 0.6892 0.1979 0.066 Uiso 0.285(7) 1 calc R U P C 3
H61J H 0.5168 0.7222 0.1322 0.066 Uiso 0.285(7) 1 calc R U P C 3
C62" C 0.628(2) 0.6579(7) 0.1076(9) 0.048(4) Uani 0.285(7) 1 d D U P C 3
H62F H 0.6994 0.6346 0.1355 0.058 Uiso 0.285(7) 1 calc R U P C 3
H62G H 0.5352 0.6389 0.0956 0.058 Uiso 0.285(7) 1 calc R U P C 3
C63" C 0.6810(15) 0.6678(8) 0.0406(8) 0.047(4) Uani 0.285(7) 1 d D U P C 3
H63F H 0.6613 0.7044 0.0301 0.057 Uiso 0.285(7) 1 calc R U P C 3
H63G H 0.6133 0.6484 0.0051 0.057 Uiso 0.285(7) 1 calc R U P C 3
C64" C 0.8342(16) 0.6577(7) 0.0261(7) 0.055(4) Uani 0.285(7) 1 d D U P C 3
H64F H 0.9001 0.6850 0.0486 0.066 Uiso 0.285(7) 1 calc R U P C 3
H64G H 0.8701 0.6248 0.0478 0.066 Uiso 0.285(7) 1 calc R U P C 3
C65" C 0.847(3) 0.6554(12) -0.0494(9) 0.063(5) Uani 0.285(7) 1 d D U P C 3
H65F H 0.7765 0.6814 -0.0722 0.076 Uiso 0.285(7) 1 calc R U P C 3
H65G H 0.9444 0.6694 -0.0501 0.076 Uiso 0.285(7) 1 calc R U P C 3
C66" C 0.829(3) 0.6102(12) -0.0997(15) 0.078(7) Uani 0.285(7) 1 d D U P C 3
H66X H 0.9091 0.6106 -0.1246 0.117 Uiso 0.285(7) 1 calc R U P C 3
H66Y H 0.7361 0.6132 -0.1321 0.117 Uiso 0.285(7) 1 calc R U P C 3
H66Z H 0.8312 0.5780 -0.0744 0.117 Uiso 0.285(7) 1 calc R U P C 3
Cl1S Cl -0.2461(11) 0.3779(3) 1.0248(4) 0.070(2) Uani 0.15 1 d D U P D 4
Cl2S Cl -0.1479(18) 0.3807(5) 0.8975(8) 0.080(3) Uani 0.15 1 d D U P D 4
C1S C -0.142(2) 0.4142(5) 0.9753(9) 0.081(3) Uani 0.15 1 d D U P D 4
H1S H -0.0395 0.4183 1.0006 0.097 Uiso 0.15 1 calc R U P D 4
Cl3S Cl -0.2214(15) 0.4749(4) 0.9509(5) 0.091(3) Uani 0.15 1 d D U P D 4


_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
C1 C34 1.402(5) . ?
C1 C2 1.419(5) . ?
C1 C35 1.509(7) . ?
C1 C35' 1.514(10) . ?
C2 C3 1.419(5) . ?
C2 C19 1.426(5) . ?
C3 C4 1.382(5) . ?
C4 C17 1.429(5) . ?
C4 C5 1.473(5) . ?
C5 C6 1.401(6) . ?
C5 C10 1.407(5) . ?
C6 C7 1.377(6) . ?
C7 C8 1.383(6) . ?
C8 C9 1.368(6) . ?
C9 C10 1.412(6) . ?
C10 C11 1.474(6) . ?
C11 C12 1.395(5) . ?
C11 C16 1.411(5) . ?
C12 C13 1.383(6) . ?
C13 C14 1.384(6) . ?
C14 C15 1.373(6) . ?
C15 C16 1.410(5) . ?
C16 C17 1.468(5) . ?
C17 C18 1.390(5) . ?
C18 C19 1.413(5) . ?
C19 C20 1.426(5) . ?
C20 C21 1.391(5) . ?
C20 C51' 1.510(9) . ?
C20 C51 1.515(8) . ?
C21 C34 1.442(5) . ?
C21 C22 1.486(5) . ?
C22 C23 1.404(6) . ?
C22 C27 1.408(5) . ?
C23 C24 1.369(6) . ?
C24 C25 1.376(6) . ?
C25 C26 1.376(6) . ?
C26 C27 1.402(5) . ?
C27 C28 1.474(5) . ?
C28 C33 1.398(5) . ?
C28 C29 1.403(5) . ?
C29 C30 1.378(6) . ?
C30 C31 1.388(5) . ?
C31 C32 1.382(5) . ?
C32 C33 1.407(5) . ?
C33 C34 1.469(5) . ?
C35 C36 1.33(4) . ?
C35 C44 1.39(3) . ?
C36 C37 1.41(2) . ?
C37 C38 1.379(16) . ?
C38 C39 1.44(2) . ?
C38 C45 1.524(7) . ?
C39 C40 1.429(19) . ?
C39 C44 1.44(2) . ?
C40 C41 1.380(18) . ?
C41 C42 1.41(2) . ?
C42 C43 1.36(3) . ?
C43 C44 1.42(4) . ?
C45 C46 1.535(7) . ?
C46 C47" 1.531(10) . ?
C47 C48 1.574(8) . ?
C48 C49 1.498(8) . ?
C49 C50 1.552(9) . ?
C47" C48" 1.513(10) . ?
C48" C49" 1.520(10) . ?
C49" C50" 1.553(10) . ?
C49" C50" 1.83(2) 3_667 ?
C50" C49" 1.83(2) 3_667 ?
C50" C50" 2.00(4) 3_667 ?
C35' C36' 1.46(8) . ?
C35' C44' 1.52(6) . ?
C36' C37' 1.42(4) . ?
C37' C38' 1.34(3) . ?
C38' C39' 1.39(4) . ?
C38' C45' 1.518(10) . ?
C39' C40' 1.40(4) . ?
C39' C44' 1.42(4) . ?
C40' C41' 1.32(3) . ?
C41' C42' 1.45(3) . ?
C42' C43' 1.37(5) . ?
C43' C44' 1.42(6) . ?
C45' C46' 1.533(9) . ?
C46' C47' 1.539(9) . ?
C47' C48' 1.538(9) . ?
C48' C49' 1.607(9) . ?
C49' C50' 1.565(10) . ?
C51 C52 1.400(15) . ?
C51 C60 1.452(15) . ?
C52 C53 1.398(17) . ?
C53 C54 1.376(13) . ?
C54 C55 1.437(12) . ?
C54 C61 1.540(8) . ?
C55 C56 1.417(12) . ?
C55 C60 1.421(14) . ?
C56 C57 1.343(13) . ?
C57 C58 1.379(13) . ?
C58 C59 1.389(15) . ?
C59 C60 1.401(13) . ?
C61 C62 1.533(8) . ?
C62 C63 1.520(8) . ?
C63 C64 1.530(8) . ?
C64 C65 1.538(8) . ?
C65 C66 1.531(9) . ?
C51' C52' 1.30(3) . ?
C51' C60' 1.42(2) . ?
C52' C53' 1.47(3) . ?
C53' C54' 1.366(19) . ?
C54' C55' 1.440(18) . ?
C54' C61' 1.528(11) . ?
C55' C56' 1.38(2) . ?
C55' C60' 1.40(2) . ?
C56' C57' 1.37(2) . ?
C57' C58' 1.41(2) . ?
C58' C59' 1.356(19) . ?
C59' C60' 1.435(19) . ?
C61' C62' 1.542(11) . ?
C62' C63' 1.542(11) . ?
C63' C64' 1.543(11) . ?
C64' C65' 1.542(11) . ?
C65' C66' 1.540(11) . ?
C61" C62" 1.543(10) . ?
C62" C63" 1.542(10) . ?
C63" C64" 1.544(10) . ?
C64" C65" 1.539(10) . ?
C65" C66" 1.538(10) . ?
Cl1S C1S 1.793(11) . ?
Cl2S C1S 1.777(10) . ?
C1S Cl3S 1.776(10) . ?

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
C34 C1 C2 118.9(3) . . ?
C34 C1 C35 119.8(16) . . ?
C2 C1 C35 120.8(15) . . ?
C34 C1 C35' 119(3) . . ?
C2 C1 C35' 122(3) . . ?
C1 C2 C3 121.7(3) . . ?
C1 C2 C19 119.6(3) . . ?
C3 C2 C19 118.5(3) . . ?
C4 C3 C2 122.6(4) . . ?
C3 C4 C17 118.9(3) . . ?
C3 C4 C5 121.2(4) . . ?
C17 C4 C5 119.8(3) . . ?
C6 C5 C10 118.6(4) . . ?
C6 C5 C4 121.7(3) . . ?
C10 C5 C4 119.7(3) . . ?
C7 C6 C5 122.3(4) . . ?
C6 C7 C8 119.1(4) . . ?
C9 C8 C7 120.1(4) . . ?
C8 C9 C10 122.0(4) . . ?
C5 C10 C9 118.0(4) . . ?
C5 C10 C11 120.4(3) . . ?
C9 C10 C11 121.4(4) . . ?
C12 C11 C16 119.4(4) . . ?
C12 C11 C10 120.7(4) . . ?
C16 C11 C10 119.8(3) . . ?
C13 C12 C11 120.7(4) . . ?
C12 C13 C14 120.5(4) . . ?
C15 C14 C13 119.4(4) . . ?
C14 C15 C16 121.8(4) . . ?
C15 C16 C11 118.0(3) . . ?
C15 C16 C17 121.8(3) . . ?
C11 C16 C17 120.1(3) . . ?
C18 C17 C4 118.4(3) . . ?
C18 C17 C16 121.9(3) . . ?
C4 C17 C16 119.6(3) . . ?
C17 C18 C19 123.4(4) . . ?
C18 C19 C2 117.5(3) . . ?
C18 C19 C20 122.9(3) . . ?
C2 C19 C20 119.6(3) . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 C51' 123.0(14) . . ?
C19 C20 C51' 117.5(14) . . ?
C21 C20 C51 118.7(9) . . ?
C19 C20 C51 120.8(10) . . ?
C20 C21 C34 118.8(3) . . ?
C20 C21 C22 125.1(3) . . ?
C34 C21 C22 115.8(3) . . ?
C23 C22 C27 117.1(3) . . ?
C23 C22 C21 122.4(3) . . ?
C27 C22 C21 119.8(3) . . ?
C24 C23 C22 122.3(4) . . ?
C23 C24 C25 120.4(4) . . ?
C26 C25 C24 119.2(4) . . ?
C25 C26 C27 121.3(4) . . ?
C26 C27 C22 119.7(4) . . ?
C26 C27 C28 121.2(4) . . ?
C22 C27 C28 119.2(3) . . ?
C33 C28 C29 120.0(4) . . ?
C33 C28 C27 118.4(3) . . ?
C29 C28 C27 121.6(3) . . ?
C30 C29 C28 120.6(4) . . ?
C29 C30 C31 119.9(4) . . ?
C32 C31 C30 119.9(4) . . ?
C31 C32 C33 121.3(4) . . ?
C28 C33 C32 118.2(3) . . ?
C28 C33 C34 120.0(3) . . ?
C32 C33 C34 121.4(3) . . ?
C1 C34 C21 119.5(3) . . ?
C1 C34 C33 123.1(3) . . ?
C21 C34 C33 117.3(3) . . ?
C36 C35 C44 123.2(12) . . ?
C36 C35 C1 115(2) . . ?
C44 C35 C1 122(2) . . ?
C35 C36 C37 120.3(15) . . ?
C38 C37 C36 121.5(14) . . ?
C37 C38 C39 117.7(10) . . ?
C37 C38 C45 120.3(10) . . ?
C39 C38 C45 122.0(10) . . ?
C40 C39 C44 117.5(15) . . ?
C40 C39 C38 122.5(13) . . ?
C44 C39 C38 120.0(13) . . ?
C41 C40 C39 122.4(13) . . ?
C40 C41 C42 119.6(12) . . ?
C43 C42 C41 119.2(18) . . ?
C42 C43 C44 124(2) . . ?
C35 C44 C43 125.2(18) . . ?
C35 C44 C39 117.2(17) . . ?
C43 C44 C39 117.6(16) . . ?
C38 C45 C46 112.3(6) . . ?
C47" C46 C45 116.3(9) . . ?
C49 C48 C47 113.2(7) . . ?
C48 C49 C50 113.2(8) . . ?
C48" C47" C46 114.5(9) . . ?
C47" C48" C49" 112.8(9) . . ?
C48" C49" C50" 109.2(9) . . ?
C48" C49" C50" 163.7(15) . 3_667 ?
C50" C49" C50" 71.9(13) . 3_667 ?
C49" C50" C49" 108.1(13) . 3_667 ?
C49" C50" C50" 60.5(9) . 3_667 ?
C49" C50" C50" 47.6(8) 3_667 3_667 ?
C36' C35' C1 119(4) . . ?
C36' C35' C44' 111(2) . . ?
C1 C35' C44' 130(5) . . ?
C37' C36' C35' 123(3) . . ?
C38' C37' C36' 122(3) . . ?
C37' C38' C39' 120(2) . . ?
C37' C38' C45' 117(2) . . ?
C39' C38' C45' 123(2) . . ?
C38' C39' C40' 121(2) . . ?
C38' C39' C44' 121(3) . . ?
C40' C39' C44' 118(3) . . ?
C41' C40' C39' 122(2) . . ?
C40' C41' C42' 120(2) . . ?
C43' C42' C41' 121(3) . . ?
C42' C43' C44' 117(4) . . ?
C39' C44' C43' 122(3) . . ?
C39' C44' C35' 122(3) . . ?
C43' C44' C35' 116(3) . . ?
C38' C45' C46' 114.2(14) . . ?
C45' C46' C47' 112.1(8) . . ?
C48' C47' C46' 111.6(8) . . ?
C47' C48' C49' 107.1(8) . . ?
C50' C49' C48' 102.9(8) . . ?
C52 C51 C60 115.4(9) . . ?
C52 C51 C20 122.1(10) . . ?
C60 C51 C20 122.4(10) . . ?
C53 C52 C51 123.8(10) . . ?
C54 C53 C52 120.6(8) . . ?
C53 C54 C55 119.6(7) . . ?
C53 C54 C61 119.6(8) . . ?
C55 C54 C61 120.8(9) . . ?
C56 C55 C60 118.9(9) . . ?
C56 C55 C54 122.0(9) . . ?
C60 C55 C54 119.0(8) . . ?
C57 C56 C55 120.6(9) . . ?
C56 C57 C58 121.5(10) . . ?
C57 C58 C59 119.8(9) . . ?
C58 C59 C60 120.7(9) . . ?
C59 C60 C55 118.4(9) . . ?
C59 C60 C51 119.9(9) . . ?
C55 C60 C51 121.5(8) . . ?
C62 C61 C54 112.2(6) . . ?
C63 C62 C61 110.0(8) . . ?
C62 C63 C64 119.9(9) . . ?
C63 C64 C65 107.4(9) . . ?
C66 C65 C64 101.0(9) . . ?
C52' C51' C60' 123.7(14) . . ?
C52' C51' C20 112.7(16) . . ?
C60' C51' C20 123.6(14) . . ?
C51' C52' C53' 118.1(15) . . ?
C54' C53' C52' 120.8(13) . . ?
C53' C54' C55' 119.7(11) . . ?
C53' C54' C61' 112(3) . . ?
C55' C54' C61' 128(2) . . ?
C56' C55' C60' 121.6(14) . . ?
C56' C55' C54' 120.3(13) . . ?
C60' C55' C54' 118.1(12) . . ?
C57' C56' C55' 119.6(14) . . ?
C56' C57' C58' 120.0(13) . . ?
C59' C58' C57' 121.5(12) . . ?
C58' C59' C60' 119.2(13) . . ?
C55' C60' C51' 119.4(14) . . ?
C55' C60' C59' 118.1(15) . . ?
C51' C60' C59' 122.5(14) . . ?
C54' C61' C62' 126(3) . . ?
C63' C62' C61' 128(5) . . ?
C62' C63' C64' 91(3) . . ?
C65' C64' C63' 131(6) . . ?
C66' C65' C64' 137(7) . . ?
C63" C62" C61" 121.0(15) . . ?
C62" C63" C64" 127.6(15) . . ?
C65" C64" C63" 116.6(16) . . ?
C66" C65" C64" 131(2) . . ?
Cl3S C1S Cl2S 105.2(10) . . ?
Cl3S C1S Cl1S 112.3(10) . . ?
Cl2S C1S Cl1S 107.5(10) . . ?

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
C34 C1 C2 C3 -176.3(3) . . . . ?
C35 C1 C2 C3 11.9(16) . . . . ?
C35' C1 C2 C3 7(3) . . . . ?
C34 C1 C2 C19 -1.8(5) . . . . ?
C35 C1 C2 C19 -173.7(15) . . . . ?
C35' C1 C2 C19 -178(3) . . . . ?
C1 C2 C3 C4 166.0(4) . . . . ?
C19 C2 C3 C4 -8.5(5) . . . . ?
C2 C3 C4 C17 2.1(6) . . . . ?
C2 C3 C4 C5 -175.2(3) . . . . ?
C3 C4 C5 C6 1.3(6) . . . . ?
C17 C4 C5 C6 -176.0(4) . . . . ?
C3 C4 C5 C10 -179.3(4) . . . . ?
C17 C4 C5 C10 3.4(5) . . . . ?
C10 C5 C6 C7 1.3(6) . . . . ?
C4 C5 C6 C7 -179.3(4) . . . . ?
C5 C6 C7 C8 -1.1(7) . . . . ?
C6 C7 C8 C9 0.4(8) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C6 C5 C10 C9 -0.7(6) . . . . ?
C4 C5 C10 C9 179.9(4) . . . . ?
C6 C5 C10 C11 174.4(4) . . . . ?
C4 C5 C10 C11 -5.0(6) . . . . ?
C8 C9 C10 C5 0.1(6) . . . . ?
C8 C9 C10 C11 -175.0(4) . . . . ?
C5 C10 C11 C12 -176.3(4) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C5 C10 C11 C16 0.7(6) . . . . ?
C9 C10 C11 C16 175.6(4) . . . . ?
C16 C11 C12 C13 -3.4(7) . . . . ?
C10 C11 C12 C13 173.6(4) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C12 C13 C14 C15 1.9(8) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C14 C15 C16 C11 -2.2(6) . . . . ?
C14 C15 C16 C17 179.8(4) . . . . ?
C12 C11 C16 C15 4.2(6) . . . . ?
C10 C11 C16 C15 -172.7(4) . . . . ?
C12 C11 C16 C17 -177.7(4) . . . . ?
C10 C11 C16 C17 5.3(5) . . . . ?
C3 C4 C17 C18 4.5(5) . . . . ?
C5 C4 C17 C18 -178.2(3) . . . . ?
C3 C4 C17 C16 -174.8(3) . . . . ?
C5 C4 C17 C16 2.5(5) . . . . ?
C15 C16 C17 C18 -8.2(6) . . . . ?
C11 C16 C17 C18 173.9(3) . . . . ?
C15 C16 C17 C4 171.1(4) . . . . ?
C11 C16 C17 C4 -6.9(5) . . . . ?
C4 C17 C18 C19 -4.7(6) . . . . ?
C16 C17 C18 C19 174.6(3) . . . . ?
C17 C18 C19 C2 -1.7(6) . . . . ?
C17 C18 C19 C20 178.7(4) . . . . ?
C1 C2 C19 C18 -166.5(3) . . . . ?
C3 C2 C19 C18 8.1(5) . . . . ?
C1 C2 C19 C20 13.1(5) . . . . ?
C3 C2 C19 C20 -172.3(3) . . . . ?
C18 C19 C20 C21 173.3(3) . . . . ?
C2 C19 C20 C21 -6.3(5) . . . . ?
C18 C19 C20 C51' -6.7(12) . . . . ?
C2 C19 C20 C51' 173.6(11) . . . . ?
C18 C19 C20 C51 5.0(9) . . . . ?
C2 C19 C20 C51 -174.7(7) . . . . ?
C19 C20 C21 C34 -11.3(5) . . . . ?
C51' C20 C21 C34 168.8(11) . . . . ?
C51 C20 C21 C34 157.3(8) . . . . ?
C19 C20 C21 C22 162.7(4) . . . . ?
C51' C20 C21 C22 -17.2(12) . . . . ?
C51 C20 C21 C22 -28.7(9) . . . . ?
C20 C21 C22 C23 -20.0(6) . . . . ?
C34 C21 C22 C23 154.2(4) . . . . ?
C20 C21 C22 C27 170.2(4) . . . . ?
C34 C21 C22 C27 -15.7(5) . . . . ?
C27 C22 C23 C24 0.4(7) . . . . ?
C21 C22 C23 C24 -169.7(4) . . . . ?
C22 C23 C24 C25 1.0(8) . . . . ?
C23 C24 C25 C26 -1.5(9) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C25 C26 C27 C22 0.9(7) . . . . ?
C25 C26 C27 C28 -178.6(4) . . . . ?
C23 C22 C27 C26 -1.3(6) . . . . ?
C21 C22 C27 C26 169.1(4) . . . . ?
C23 C22 C27 C28 178.1(4) . . . . ?
C21 C22 C27 C28 -11.5(5) . . . . ?
C26 C27 C28 C33 -159.0(4) . . . . ?
C22 C27 C28 C33 21.6(5) . . . . ?
C26 C27 C28 C29 22.9(6) . . . . ?
C22 C27 C28 C29 -156.5(4) . . . . ?
C33 C28 C29 C30 0.1(5) . . . . ?
C27 C28 C29 C30 178.1(3) . . . . ?
C28 C29 C30 C31 -1.4(5) . . . . ?
C29 C30 C31 C32 1.0(5) . . . . ?
C30 C31 C32 C33 0.7(5) . . . . ?
C29 C28 C33 C32 1.6(5) . . . . ?
C27 C28 C33 C32 -176.5(3) . . . . ?
C29 C28 C33 C34 174.3(3) . . . . ?
C27 C28 C33 C34 -3.9(5) . . . . ?
C31 C32 C33 C28 -2.0(5) . . . . ?
C31 C32 C33 C34 -174.6(3) . . . . ?
C2 C1 C34 C21 -15.9(5) . . . . ?
C35 C1 C34 C21 156.0(15) . . . . ?
C35' C1 C34 C21 161(3) . . . . ?
C2 C1 C34 C33 159.1(3) . . . . ?
C35 C1 C34 C33 -29.0(15) . . . . ?
C35' C1 C34 C33 -24(3) . . . . ?
C20 C21 C34 C1 22.7(5) . . . . ?
C22 C21 C34 C1 -151.8(3) . . . . ?
C20 C21 C34 C33 -152.6(3) . . . . ?
C22 C21 C34 C33 32.9(5) . . . . ?
C28 C33 C34 C1 161.2(3) . . . . ?
C32 C33 C34 C1 -26.3(5) . . . . ?
C28 C33 C34 C21 -23.6(5) . . . . ?
C32 C33 C34 C21 148.8(3) . . . . ?
C34 C1 C35 C36 -57(3) . . . . ?
C2 C1 C35 C36 115(3) . . . . ?
C35' C1 C35 C36 -130(65) . . . . ?
C34 C1 C35 C44 120(3) . . . . ?
C2 C1 C35 C44 -68(3) . . . . ?
C35' C1 C35 C44 47(61) . . . . ?
C44 C35 C36 C37 3(4) . . . . ?
C1 C35 C36 C37 -180.0(19) . . . . ?
C35 C36 C37 C38 -2(3) . . . . ?
C36 C37 C38 C39 0.6(19) . . . . ?
C36 C37 C38 C45 -178.2(14) . . . . ?
C37 C38 C39 C40 178.2(11) . . . . ?
C45 C38 C39 C40 -3.0(16) . . . . ?
C37 C38 C39 C44 0.3(18) . . . . ?
C45 C38 C39 C44 179.0(12) . . . . ?
C44 C39 C40 C41 -1.1(17) . . . . ?
C38 C39 C40 C41 -179.1(11) . . . . ?
C39 C40 C41 C42 0.6(15) . . . . ?
C40 C41 C42 C43 -1.1(19) . . . . ?
C41 C42 C43 C44 2(3) . . . . ?
C36 C35 C44 C43 178(3) . . . . ?
C1 C35 C44 C43 2(4) . . . . ?
C36 C35 C44 C39 -3(4) . . . . ?
C1 C35 C44 C39 -179(2) . . . . ?
C42 C43 C44 C35 177(2) . . . . ?
C42 C43 C44 C39 -3(3) . . . . ?
C40 C39 C44 C35 -177(2) . . . . ?
C38 C39 C44 C35 1(3) . . . . ?
C40 C39 C44 C43 2(2) . . . . ?
C38 C39 C44 C43 180.0(16) . . . . ?
C37 C38 C45 C46 98.0(10) . . . . ?
C39 C38 C45 C46 -80.7(12) . . . . ?
C38 C45 C46 C47" 175.7(10) . . . . ?
C47 C48 C49 C50 165.1(11) . . . . ?
C45 C46 C47" C48" -31.4(17) . . . . ?
C46 C47" C48" C49" -79.0(18) . . . . ?
C47" C48" C49" C50" -173.5(13) . . . . ?
C47" C48" C49" C50" 95(5) . . . 3_667 ?
C48" C49" C50" C49" -162.8(17) . . . 3_667 ?
C50" C49" C50" C49" 0.003(2) 3_667 . . 3_667 ?
C48" C49" C50" C50" -162.8(17) . . . 3_667 ?
C34 C1 C35' C36' -64(6) . . . . ?
C2 C1 C35' C36' 112(5) . . . . ?
C35 C1 C35' C36' 44(59) . . . . ?
C34 C1 C35' C44' 119(6) . . . . ?
C2 C1 C35' C44' -64(7) . . . . ?
C35 C1 C35' C44' -132(67) . . . . ?
C1 C35' C36' C37' 174(4) . . . . ?
C44' C35' C36' C37' -9(7) . . . . ?
C35' C36' C37' C38' 6(6) . . . . ?
C36' C37' C38' C39' 1(4) . . . . ?
C36' C37' C38' C45' -175(3) . . . . ?
C37' C38' C39' C40' 180(2) . . . . ?
C45' C38' C39' C40' -5(4) . . . . ?
C37' C38' C39' C44' -3(4) . . . . ?
C45' C38' C39' C44' 173(3) . . . . ?
C38' C39' C40' C41' 177(2) . . . . ?
C44' C39' C40' C41' 0(3) . . . . ?
C39' C40' C41' C42' -2(3) . . . . ?
C40' C41' C42' C43' 1(3) . . . . ?
C41' C42' C43' C44' 2(4) . . . . ?
C38' C39' C44' C43' -174(3) . . . . ?
C40' C39' C44' C43' 4(5) . . . . ?
C38' C39' C44' C35' -1(5) . . . . ?
C40' C39' C44' C35' 176(4) . . . . ?
C42' C43' C44' C39' -4(5) . . . . ?
C42' C43' C44' C35' -177(4) . . . . ?
C36' C35' C44' C39' 7(7) . . . . ?
C1 C35' C44' C39' -176(5) . . . . ?
C36' C35' C44' C43' -180(4) . . . . ?
C1 C35' C44' C43' -3(8) . . . . ?
C37' C38' C45' C46' -97(2) . . . . ?
C39' C38' C45' C46' 87(3) . . . . ?
C38' C45' C46' C47' -179.6(16) . . . . ?
C45' C46' C47' C48' -169.8(14) . . . . ?
C46' C47' C48' C49' -169.9(12) . . . . ?
C47' C48' C49' C50' 82.9(17) . . . . ?
C21 C20 C51 C52 -58(2) . . . . ?
C19 C20 C51 C52 110.7(17) . . . . ?
C51' C20 C51 C52 -174(14) . . . . ?
C21 C20 C51 C60 120.5(16) . . . . ?
C19 C20 C51 C60 -71(2) . . . . ?
C51' C20 C51 C60 4(11) . . . . ?
C60 C51 C52 C53 -3(2) . . . . ?
C20 C51 C52 C53 174.8(16) . . . . ?
C51 C52 C53 C54 3(2) . . . . ?
C52 C53 C54 C55 0.0(15) . . . . ?
C52 C53 C54 C61 177.3(10) . . . . ?
C53 C54 C55 C56 -178.3(8) . . . . ?
C61 C54 C55 C56 4.4(12) . . . . ?
C53 C54 C55 C60 -2.4(13) . . . . ?
C61 C54 C55 C60 -179.7(9) . . . . ?
C60 C55 C56 C57 0.0(13) . . . . ?
C54 C55 C56 C57 176.0(8) . . . . ?
C55 C56 C57 C58 -2.2(13) . . . . ?
C56 C57 C58 C59 2.4(14) . . . . ?
C57 C58 C59 C60 -0.4(15) . . . . ?
C58 C59 C60 C55 -1.6(16) . . . . ?
C58 C59 C60 C51 -177.9(14) . . . . ?
C56 C55 C60 C59 1.8(14) . . . . ?
C54 C55 C60 C59 -174.2(10) . . . . ?
C56 C55 C60 C51 178.0(13) . . . . ?
C54 C55 C60 C51 2.0(17) . . . . ?
C52 C51 C60 C59 176.9(15) . . . . ?
C20 C51 C60 C59 -1(2) . . . . ?
C52 C51 C60 C55 1(2) . . . . ?
C20 C51 C60 C55 -177.4(14) . . . . ?
C53 C54 C61 C62 -94.7(10) . . . . ?
C55 C54 C61 C62 82.6(11) . . . . ?
C54 C61 C62 C63 -179.3(8) . . . . ?
C61 C62 C63 C64 -79.7(14) . . . . ?
C62 C63 C64 C65 -157.6(11) . . . . ?
C63 C64 C65 C66 -170.7(12) . . . . ?
C21 C20 C51' C52' -63(3) . . . . ?
C19 C20 C51' C52' 117(2) . . . . ?
C51 C20 C51' C52' 7(11) . . . . ?
C21 C20 C51' C60' 116(2) . . . . ?
C19 C20 C51' C60' -64(3) . . . . ?
C51 C20 C51' C60' -174(15) . . . . ?
C60' C51' C52' C53' 5(4) . . . . ?
C20 C51' C52' C53' -176(2) . . . . ?
C51' C52' C53' C54' -2(3) . . . . ?
C52' C53' C54' C55' 0(2) . . . . ?
C52' C53' C54' C61' -172(3) . . . . ?
C53' C54' C55' C56' -177.1(14) . . . . ?
C61' C54' C55' C56' -7(3) . . . . ?
C53' C54' C55' C60' 0(2) . . . . ?
C61' C54' C55' C60' 171(3) . . . . ?
C60' C55' C56' C57' 0(2) . . . . ?
C54' C55' C56' C57' 176.9(13) . . . . ?
C55' C56' C57' C58' 2(2) . . . . ?
C56' C57' C58' C59' -3(2) . . . . ?
C57' C58' C59' C60' 1(2) . . . . ?
C56' C55' C60' C51' 179(2) . . . . ?
C54' C55' C60' C51' 2(3) . . . . ?
C56' C55' C60' C59' -2(2) . . . . ?
C54' C55' C60' C59' -178.7(15) . . . . ?
C52' C51' C60' C55' -5(4) . . . . ?
C20 C51' C60' C55' 176(2) . . . . ?
C52' C51' C60' C59' 176(3) . . . . ?
C20 C51' C60' C59' -3(4) . . . . ?
C58' C59' C60' C55' 1(2) . . . . ?
C58' C59' C60' C51' -180(2) . . . . ?
C53' C54' C61' C62' -50(7) . . . . ?
C55' C54' C61' C62' 139(5) . . . . ?
C54' C61' C62' C63' -122(6) . . . . ?
C61' C62' C63' C64' -135(7) . . . . ?
C62' C63' C64' C65' -178(9) . . . . ?
C63' C64' C65' C66' 55(14) . . . . ?
C61" C62" C63" C64" 106(3) . . . . ?
C62" C63" C64" C65" 162(2) . . . . ?
C63" C64" C65" C66" -88(3) . . . . ?

_refine_diff_density_max         0.665
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.062
_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_mo_RD566_0m
_database_code_depnum_ccdc_archive 'CCDC 1035609'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H36'
_chemical_formula_weight         780.91
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'

_symmetry_cell_setting           Triclinic
_space_group_IT_number           2
_symmetry_space_group_name_H-M   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                   10.1459(4)
_cell_length_b                   14.0677(6)
_cell_length_c                   15.4819(7)
_cell_angle_alpha                66.7820(10)
_cell_angle_beta                 77.518(2)
_cell_angle_gamma                85.704(2)
_cell_volume                     1982.63(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7799
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.72

_exptl_crystal_description       blade
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            22068
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7717
_reflns_number_gt                5651
_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 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_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)+(0.0756P)²+0.8673P] 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         7717
_refine_ls_number_parameters     811
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.010
_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
C1 C 0.56757(19) 0.78780(15) 0.43675(13) 0.0362(4) Uani 1 1 d . . . . .
C2 C 0.59242(19) 0.72784(15) 0.53006(14) 0.0359(4) Uani 1 1 d . . . . .
C3 C 0.48966(18) 0.71624(15) 0.61212(13) 0.0355(4) Uani 1 1 d . . . . .
C4 C 0.37080(18) 0.77163(16) 0.60133(14) 0.0365(4) Uani 1 1 d . . . . .
C5 C 0.36389(18) 0.85326(15) 0.50968(13) 0.0348(4) Uani 1 1 d . . . . .
C6 C 0.45315(18) 0.85362(15) 0.42720(13) 0.0351(4) Uani 1 1 d . . . . .
C7 C 0.66064(19) 0.78095(15) 0.35731(14) 0.0381(4) Uani 1 1 d . . . . .
H7 H 0.6402 0.8146 0.2953 0.046 Uiso 1 1 calc R U . . .
C8 C 0.78040(19) 0.72730(15) 0.36576(14) 0.0378(4) Uani 1 1 d . . . . .
C9 C 0.86887(19) 0.71047(16) 0.28445(14) 0.0394(5) Uani 1 1 d . . . . .
C10 C 0.8316(2) 0.73985(18) 0.19576(15) 0.0473(5) Uani 1 1 d . . . . .
H10 H 0.7504 0.7770 0.1859 0.057 Uiso 1 1 calc R U . . .
C11 C 0.9092(2) 0.7165(2) 0.12240(17) 0.0540(6) Uani 1 1 d . . . . .
H11 H 0.8832 0.7392 0.0621 0.065 Uiso 1 1 calc R U . . .
C12 C 1.0251(2) 0.6599(2) 0.13688(17) 0.0536(6) Uani 1 1 d . . . . .
H12 H 1.0769 0.6406 0.0875 0.064 Uiso 1 1 calc R U . . .
C13 C 1.0656(2) 0.63140(18) 0.22262(17) 0.0501(6) Uani 1 1 d . . . . .
H13 H 1.1462 0.5931 0.2314 0.060 Uiso 1 1 calc R U . . .
C14 C 0.99112(19) 0.65731(15) 0.29767(15) 0.0403(5) Uani 1 1 d . . . . .
C15 C 1.03904(19) 0.63394(15) 0.38673(15) 0.0396(5) Uani 1 1 d . . . . .
C16 C 1.1724(2) 0.60249(17) 0.39431(16) 0.0462(5) Uani 1 1 d . . . . .
H16 H 1.2318 0.5936 0.3415 0.055 Uiso 1 1 calc R U . . .
C17 C 1.2186(2) 0.58433(17) 0.47635(17) 0.0489(5) Uani 1 1 d . . . . .
H17 H 1.3093 0.5638 0.4796 0.059 Uiso 1 1 calc R U . . .
C18 C 1.1342(2) 0.59577(16) 0.55382(16) 0.0452(5) Uani 1 1 d . . . . .
H18 H 1.1662 0.5827 0.6107 0.054 Uiso 1 1 calc R U . . .
C19 C 1.0029(2) 0.62634(16) 0.54870(15) 0.0431(5) Uani 1 1 d . . . . .
H19 H 0.9452 0.6346 0.6023 0.052 Uiso 1 1 calc R U . . .
C20 C 0.95294(19) 0.64540(15) 0.46583(14) 0.0377(4) Uani 1 1 d . . . . .
C21 C 0.81517(19) 0.68327(15) 0.45794(14) 0.0366(4) Uani 1 1 d . . . . .
C22 C 0.71905(19) 0.67946(15) 0.53712(14) 0.0366(4) Uani 1 1 d . . . . .
H22 H 0.7387 0.6428 0.5991 0.044 Uiso 1 1 calc R U . . .
C23 C 0.24528(19) 0.74652(17) 0.67589(14) 0.0419(5) Uani 1 1 d . . . . .
C24 C 0.2210(2) 0.6477(2) 0.74904(16) 0.0545(6) Uani 1 1 d . . . . .
H24 H 0.2914 0.5984 0.7559 0.065 Uiso 1 1 calc R U . . .
C25 C 0.0976(2) 0.6200(2) 0.81131(18) 0.0727(9) Uani 1 1 d . . . . .
H25 H 0.0836 0.5522 0.8598 0.087 Uiso 1 1 calc R U . . .
C26 C -0.0053(2) 0.6909(3) 0.80306(19) 0.0800(10) Uani 1 1 d . . . . .
H26 H -0.0898 0.6725 0.8465 0.096 Uiso 1 1 calc R U . . .
C27 C 0.0150(2) 0.7882(2) 0.73169(17) 0.0638(7) Uani 1 1 d . . . . .
H27 H -0.0566 0.8364 0.7262 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1387(2) 0.81796(18) 0.66683(15) 0.0452(5) Uani 1 1 d . . . . .
C29 C 0.15873(19) 0.92028(17) 0.58902(15) 0.0411(5) Uani 1 1 d . . . . .
C30 C 0.0741(2) 1.00286(19) 0.59204(17) 0.0482(5) Uani 1 1 d . . . . .
H30 H 0.0032 0.9925 0.6463 0.058 Uiso 1 1 calc R U . . .
C31 C 0.0918(2) 1.09786(19) 0.51838(18) 0.0511(6) Uani 1 1 d . . . . .
H31 H 0.0318 1.1524 0.5206 0.061 Uiso 1 1 calc R U . . .
C32 C 0.1981(2) 1.11455(17) 0.44014(16) 0.0455(5) Uani 1 1 d . . . . .
H32 H 0.2108 1.1806 0.3888 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2844(2) 1.03575(16) 0.43713(15) 0.0397(5) Uani 1 1 d . . . . .
H33 H 0.3588 1.0489 0.3846 0.048 Uiso 1 1 calc R U . . .
C34 C 0.26579(18) 0.93620(16) 0.50965(14) 0.0365(4) Uani 1 1 d . . . . .
C35 C 0.5249(16) 0.6509(5) 0.7039(7) 0.037(2) Uani 0.6 1 d D U P A 1
C36 C 0.5341(19) 0.5389(5) 0.7390(9) 0.0444(18) Uani 0.6 1 d D U P A 1
C37 C 0.4936(13) 0.4844(5) 0.6897(6) 0.0500(18) Uani 0.6 1 d D U P A 1
H37 H 0.4617 0.5217 0.6322 0.060 Uiso 0.6 1 calc R U P A 1
C38 C 0.4992(7) 0.3783(5) 0.7230(5) 0.0608(17) Uani 0.6 1 d D U P A 1
H38 H 0.4714 0.3427 0.6888 0.073 Uiso 0.6 1 calc R U P A 1
C39 C 0.5459(7) 0.3235(4) 0.8067(5) 0.0612(19) Uani 0.6 1 d D U P A 1
H39 H 0.5496 0.2501 0.8300 0.073 Uiso 0.6 1 calc R U P A 1
C40 C 0.5870(7) 0.3745(4) 0.8566(4) 0.0578(16) Uani 0.6 1 d D U P A 1
H40 H 0.6195 0.3354 0.9135 0.069 Uiso 0.6 1 calc R U P A 1
C41 C 0.5818(11) 0.4836(4) 0.8251(6) 0.0457(15) Uani 0.6 1 d D U P A 1
C42 C 0.6209(8) 0.5390(5) 0.8768(4) 0.0440(14) Uani 0.6 1 d D U P A 1
C43 C 0.6730(6) 0.4897(5) 0.9612(4) 0.0584(14) Uani 0.6 1 d D U P A 1
H43 H 0.6875 0.4172 0.9839 0.070 Uiso 0.6 1 calc R U P A 1
C44 C 0.7023(7) 0.5432(6) 1.0101(4) 0.0584(17) Uani 0.6 1 d D U P A 1
H44 H 0.7365 0.5080 1.0669 0.070 Uiso 0.6 1 calc R U P A 1
C45 C 0.6826(5) 0.6523(5) 0.9777(4) 0.0620(13) Uani 0.6 1 d D U P A 1
H45 H 0.7020 0.6891 1.0135 0.074 Uiso 0.6 1 calc R U P A 1
C46 C 0.6352(6) 0.7044(4) 0.8938(4) 0.0515(12) Uani 0.6 1 d D U P A 1
H46 H 0.6248 0.7774 0.8704 0.062 Uiso 0.6 1 calc R U P A 1
C47 C 0.6026(9) 0.6478(4) 0.8441(5) 0.0429(14) Uani 0.6 1 d D U P A 1
C48 C 0.5520(15) 0.7001(5) 0.7578(7) 0.0393(16) Uani 0.6 1 d D U P A 1
H48 H 0.5368 0.7724 0.7375 0.047 Uiso 0.6 1 calc R U P A 1
C35' C 0.518(2) 0.6441(7) 0.7113(11) 0.030(3) Uani 0.4 1 d D U P A 2
C36' C 0.524(3) 0.5346(7) 0.7299(11) 0.033(2) Uani 0.4 1 d D U P A 2
C37' C 0.4772(19) 0.4965(7) 0.6703(9) 0.041(2) Uani 0.4 1 d D U P A 2
H37' H 0.4471 0.5438 0.6150 0.049 Uiso 0.4 1 calc R U P A 2
C38' C 0.4745(10) 0.3929(7) 0.6899(6) 0.0461(18) Uani 0.4 1 d D U P A 2
H38' H 0.4416 0.3683 0.6494 0.055 Uiso 0.4 1 calc R U P A 2
C39' C 0.5210(9) 0.3237(6) 0.7706(6) 0.0464(19) Uani 0.4 1 d D U P A 2
H39' H 0.5216 0.2518 0.7834 0.056 Uiso 0.4 1 calc R U P A 2
C40' C 0.5658(10) 0.3569(6) 0.8317(6) 0.0408(19) Uani 0.4 1 d D U P A 2
H40' H 0.5939 0.3079 0.8872 0.049 Uiso 0.4 1 calc R U P A 2
C41' C 0.5701(17) 0.4644(6) 0.8121(8) 0.0358(18) Uani 0.4 1 d D U P A 2
C42' C 0.6127(12) 0.5049(6) 0.8740(6) 0.0363(17) Uani 0.4 1 d D U P A 2
C43' C 0.6604(8) 0.4399(6) 0.9573(5) 0.0487(16) Uani 0.4 1 d D U P A 2
H43' H 0.6664 0.3675 0.9729 0.058 Uiso 0.4 1 calc R U P A 2
C44' C 0.6978(7) 0.4806(7) 1.0152(5) 0.0509(16) Uani 0.4 1 d D U P A 2
H44' H 0.7298 0.4354 1.0705 0.061 Uiso 0.4 1 calc R U P A 2
C45' C 0.6906(9) 0.5894(7) 0.9955(6) 0.0443(19) Uani 0.4 1 d D U P A 2
H45' H 0.7184 0.6163 1.0363 0.053 Uiso 0.4 1 calc R U P A 2
C46' C 0.6419(7) 0.6539(6) 0.9152(4) 0.0411(15) Uani 0.4 1 d D U P A 2
H46' H 0.6333 0.7259 0.9012 0.049 Uiso 0.4 1 calc R U P A 2
C47' C 0.6054(11) 0.6123(6) 0.8545(6) 0.0319(17) Uani 0.4 1 d D U P A 2
C48' C 0.558(2) 0.6803(7) 0.7705(9) 0.033(2) Uani 0.4 1 d D U P A 2
H48' H 0.5556 0.7525 0.7560 0.040 Uiso 0.4 1 calc R U P A 2
C49 C 0.4250(13) 0.9103(13) 0.3286(7) 0.040(3) Uani 0.6 1 d D U P B 1
C50 C 0.5164(12) 0.9866(12) 0.2528(7) 0.048(2) Uani 0.6 1 d D U P B 1
C51 C 0.6342(13) 1.0170(12) 0.2688(8) 0.053(3) Uani 0.6 1 d D U P B 1
H51 H 0.6511 0.9913 0.3320 0.063 Uiso 0.6 1 calc R U P B 1
C52 C 0.7266(11) 1.0842(9) 0.1931(8) 0.060(3) Uani 0.6 1 d D U P B 1
H52 H 0.8059 1.1041 0.2055 0.072 Uiso 0.6 1 calc R U P B 1
C53 C 0.7053(8) 1.1225(7) 0.1008(8) 0.064(2) Uani 0.6 1 d D U P B 1
H53 H 0.7700 1.1679 0.0498 0.076 Uiso 0.6 1 calc R U P B 1
C54 C 0.5898(7) 1.0949(6) 0.0825(6) 0.060(2) Uani 0.6 1 d D U P B 1
H54 H 0.5759 1.1210 0.0185 0.072 Uiso 0.6 1 calc R U P B 1
C55 C 0.4918(8) 1.0285(8) 0.1575(6) 0.048(2) Uani 0.6 1 d D U P B 1
C56 C 0.3656(7) 1.0025(8) 0.1414(6) 0.051(2) Uani 0.6 1 d D U P B 1
C57 C 0.3287(6) 1.0461(6) 0.0510(5) 0.0601(17) Uani 0.6 1 d D U P B 1
H57 H 0.3885 1.0934 -0.0022 0.072 Uiso 0.6 1 calc R U P B 1
C58 C 0.2072(6) 1.0211(6) 0.0389(4) 0.0630(16) Uani 0.6 1 d D U P B 1
H58 H 0.1840 1.0519 -0.0225 0.076 Uiso 0.6 1 calc R U P B 1
C59 C 0.1183(7) 0.9519(7) 0.1147(5) 0.0590(18) Uani 0.6 1 d D U P B 1
H59 H 0.0349 0.9348 0.1055 0.071 Uiso 0.6 1 calc R U P B 1
C60 C 0.1514(9) 0.9085(10) 0.2027(6) 0.052(2) Uani 0.6 1 d D U P B 1
H60 H 0.0905 0.8607 0.2547 0.063 Uiso 0.6 1 calc R U P B 1
C61 C 0.2731(9) 0.9327(11) 0.2185(6) 0.043(2) Uani 0.6 1 d D U P B 1
C62 C 0.3061(11) 0.8876(10) 0.3114(7) 0.043(3) Uani 0.6 1 d D U P B 1
H62 H 0.2439 0.8404 0.3630 0.052 Uiso 0.6 1 calc R U P B 1
C49' C 0.419(2) 0.9137(18) 0.3304(10) 0.035(3) Uani 0.4 1 d D U P B 2
C50' C 0.5061(17) 0.9924(16) 0.2525(8) 0.032(2) Uani 0.4 1 d D U P B 2
C51' C 0.6229(17) 1.0264(15) 0.2670(9) 0.032(2) Uani 0.4 1 d D U P B 2
H51' H 0.6438 0.9984 0.3292 0.038 Uiso 0.4 1 calc R U P B 2
C52' C 0.7088(13) 1.1005(11) 0.1920(9) 0.038(2) Uani 0.4 1 d D U P B 2
H52' H 0.7888 1.1216 0.2025 0.046 Uiso 0.4 1 calc R U P B 2
C53' C 0.6765(10) 1.1429(9) 0.1023(8) 0.045(2) Uani 0.4 1 d D U P B 2
H53' H 0.7360 1.1919 0.0504 0.054 Uiso 0.4 1 calc R U P B 2
C54' C 0.5586(9) 1.1149(8) 0.0873(7) 0.045(2) Uani 0.4 1 d D U P B 2
H54' H 0.5377 1.1466 0.0253 0.055 Uiso 0.4 1 calc R U P B 2
C55' C 0.4679(11) 1.0405(12) 0.1614(7) 0.041(2) Uani 0.4 1 d D U P B 2
C56' C 0.3401(11) 1.0123(11) 0.1485(7) 0.044(2) Uani 0.4 1 d D U P B 2
C57' C 0.2880(9) 1.0612(9) 0.0639(7) 0.065(3) Uani 0.4 1 d D U P B 2
H57' H 0.3398 1.1134 0.0095 0.078 Uiso 0.4 1 calc R U P B 2
C58' C 0.1620(10) 1.0333(10) 0.0597(7) 0.076(3) Uani 0.4 1 d D U P B 2
H58' H 0.1279 1.0679 0.0028 0.091 Uiso 0.4 1 calc R U P B 2
C59' C 0.0852(12) 0.9565(12) 0.1366(8) 0.070(3) Uani 0.4 1 d D U P B 2
H59' H 0.0000 0.9374 0.1319 0.084 Uiso 0.4 1 calc R U P B 2
C60' C 0.1322(15) 0.9080(17) 0.2193(10) 0.057(3) Uani 0.4 1 d D U P B 2
H60' H 0.0796 0.8547 0.2720 0.068 Uiso 0.4 1 calc R U P B 2
C61' C 0.2569(15) 0.9359(17) 0.2273(9) 0.047(3) Uani 0.4 1 d D U P B 2
C62' C 0.3045(18) 0.8835(15) 0.3142(9) 0.039(3) Uani 0.4 1 d D U P B 2
H62' H 0.2547 0.8254 0.3629 0.047 Uiso 0.4 1 calc R U P B 2


_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
C1 C7 1.411(3) . ?
C1 C2 1.424(3) . ?
C1 C6 1.425(3) . ?
C2 C22 1.413(3) . ?
C2 C3 1.420(3) . ?
C3 C4 1.390(3) . ?
C3 C35 1.461(7) . ?
C3 C35' 1.545(10) . ?
C4 C5 1.443(3) . ?
C4 C23 1.480(3) . ?
C5 C6 1.395(3) . ?
C5 C34 1.476(3) . ?
C6 C49 1.498(8) . ?
C6 C49' 1.504(11) . ?
C7 C8 1.384(3) . ?
C8 C21 1.426(3) . ?
C8 C9 1.470(3) . ?
C9 C10 1.397(3) . ?
C9 C14 1.411(3) . ?
C10 C11 1.374(3) . ?
C11 C12 1.378(3) . ?
C12 C13 1.372(3) . ?
C13 C14 1.402(3) . ?
C14 C15 1.468(3) . ?
C15 C20 1.400(3) . ?
C15 C16 1.407(3) . ?
C16 C17 1.371(3) . ?
C17 C18 1.373(3) . ?
C18 C19 1.378(3) . ?
C19 C20 1.402(3) . ?
C20 C21 1.471(3) . ?
C21 C22 1.377(3) . ?
C23 C24 1.402(3) . ?
C23 C28 1.411(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.379(4) . ?
C26 C27 1.374(4) . ?
C27 C28 1.400(3) . ?
C28 C29 1.461(3) . ?
C29 C30 1.402(3) . ?
C29 C34 1.408(3) . ?
C30 C31 1.366(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.370(3) . ?
C33 C34 1.402(3) . ?
C35 C48 1.353(5) . ?
C35 C36 1.453(5) . ?
C36 C37 1.409(6) . ?
C36 C41 1.422(6) . ?
C37 C38 1.375(6) . ?
C38 C39 1.387(7) . ?
C39 C40 1.380(7) . ?
C40 C41 1.417(6) . ?
C41 C42 1.441(7) . ?
C42 C43 1.414(5) . ?
C42 C47 1.422(6) . ?
C43 C44 1.345(8) . ?
C44 C45 1.427(8) . ?
C45 C46 1.386(6) . ?
C46 C47 1.404(6) . ?
C47 C48 1.433(5) . ?
C35' C48' 1.353(6) . ?
C35' C36' 1.451(6) . ?
C36' C37' 1.405(7) . ?
C36' C41' 1.421(7) . ?
C37' C38' 1.368(7) . ?
C38' C39' 1.399(8) . ?
C39' C40' 1.374(8) . ?
C40' C41' 1.423(8) . ?
C41' C42' 1.441(7) . ?
C42' C43' 1.416(6) . ?
C42' C47' 1.418(7) . ?
C43' C44' 1.364(9) . ?
C44' C45' 1.437(10) . ?
C45' C46' 1.387(8) . ?
C46' C47' 1.407(7) . ?
C47' C48' 1.433(7) . ?
C49 C62 1.375(5) . ?
C49 C50 1.440(5) . ?
C50 C51 1.399(5) . ?
C50 C55 1.427(6) . ?
C51 C52 1.390(6) . ?
C52 C53 1.374(6) . ?
C53 C54 1.380(6) . ?
C54 C55 1.412(5) . ?
C55 C56 1.455(5) . ?
C56 C57 1.410(5) . ?
C56 C61 1.414(5) . ?
C57 C58 1.377(6) . ?
C58 C59 1.383(6) . ?
C59 C60 1.361(5) . ?
C60 C61 1.399(5) . ?
C61 C62 1.429(6) . ?
C49' C62' 1.372(6) . ?
C49' C50' 1.445(6) . ?
C50' C51' 1.404(6) . ?
C50' C55' 1.428(6) . ?
C51' C52' 1.392(6) . ?
C52' C53' 1.381(7) . ?
C53' C54' 1.379(7) . ?
C54' C55' 1.414(6) . ?
C55' C56' 1.460(6) . ?
C56' C57' 1.416(7) . ?
C56' C61' 1.418(7) . ?
C57' C58' 1.387(8) . ?
C58' C59' 1.380(8) . ?
C59' C60' 1.363(7) . ?
C60' C61' 1.397(7) . ?
C61' C62' 1.426(7) . ?

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
C7 C1 C2 117.80(17) . . ?
C7 C1 C6 122.96(17) . . ?
C2 C1 C6 119.22(17) . . ?
C22 C2 C3 122.28(17) . . ?
C22 C2 C1 118.02(17) . . ?
C3 C2 C1 119.68(17) . . ?
C4 C3 C2 119.73(17) . . ?
C4 C3 C35 125.1(6) . . ?
C2 C3 C35 115.0(6) . . ?
C4 C3 C35' 122.5(8) . . ?
C2 C3 C35' 117.7(8) . . ?
C3 C4 C5 118.89(17) . . ?
C3 C4 C23 123.93(17) . . ?
C5 C4 C23 116.97(16) . . ?
C6 C5 C4 119.54(17) . . ?
C6 C5 C34 123.25(17) . . ?
C4 C5 C34 117.12(17) . . ?
C5 C6 C1 119.21(17) . . ?
C5 C6 C49 122.6(8) . . ?
C1 C6 C49 117.8(8) . . ?
C5 C6 C49' 119.6(11) . . ?
C1 C6 C49' 120.8(12) . . ?
C8 C7 C1 122.91(18) . . ?
C7 C8 C21 118.27(18) . . ?
C7 C8 C9 122.36(18) . . ?
C21 C8 C9 119.31(17) . . ?
C10 C9 C14 118.69(18) . . ?
C10 C9 C8 121.88(18) . . ?
C14 C9 C8 119.30(18) . . ?
C11 C10 C9 121.8(2) . . ?
C10 C11 C12 119.6(2) . . ?
C13 C12 C11 120.0(2) . . ?
C12 C13 C14 121.8(2) . . ?
C13 C14 C9 118.1(2) . . ?
C13 C14 C15 122.03(18) . . ?
C9 C14 C15 119.88(18) . . ?
C20 C15 C16 118.32(19) . . ?
C20 C15 C14 120.25(17) . . ?
C16 C15 C14 121.40(19) . . ?
C17 C16 C15 121.4(2) . . ?
C16 C17 C18 120.29(19) . . ?
C17 C18 C19 119.7(2) . . ?
C18 C19 C20 121.2(2) . . ?
C15 C20 C19 119.04(18) . . ?
C15 C20 C21 119.31(18) . . ?
C19 C20 C21 121.55(18) . . ?
C22 C21 C8 118.80(17) . . ?
C22 C21 C20 121.79(18) . . ?
C8 C21 C20 119.40(17) . . ?
C21 C22 C2 122.72(18) . . ?
C24 C23 C28 117.96(18) . . ?
C24 C23 C4 121.60(19) . . ?
C28 C23 C4 119.85(18) . . ?
C25 C24 C23 121.8(2) . . ?
C26 C25 C24 119.9(2) . . ?
C27 C26 C25 119.7(2) . . ?
C26 C27 C28 121.6(2) . . ?
C27 C28 C23 119.0(2) . . ?
C27 C28 C29 121.5(2) . . ?
C23 C28 C29 119.41(18) . . ?
C30 C29 C34 119.4(2) . . ?
C30 C29 C28 121.38(19) . . ?
C34 C29 C28 119.20(19) . . ?
C31 C30 C29 121.2(2) . . ?
C30 C31 C32 119.8(2) . . ?
C33 C32 C31 120.0(2) . . ?
C32 C33 C34 121.66(19) . . ?
C33 C34 C29 117.92(18) . . ?
C33 C34 C5 121.57(17) . . ?
C29 C34 C5 120.10(18) . . ?
C48 C35 C36 119.2(6) . . ?
C48 C35 C3 116.5(5) . . ?
C36 C35 C3 124.3(5) . . ?
C37 C36 C41 119.7(5) . . ?
C37 C36 C35 120.7(5) . . ?
C41 C36 C35 119.6(5) . . ?
C38 C37 C36 121.4(6) . . ?
C37 C38 C39 119.5(6) . . ?
C40 C39 C38 120.6(5) . . ?
C39 C40 C41 121.6(5) . . ?
C40 C41 C36 117.2(5) . . ?
C40 C41 C42 123.0(5) . . ?
C36 C41 C42 119.8(4) . . ?
C43 C42 C47 117.7(5) . . ?
C43 C42 C41 123.0(5) . . ?
C47 C42 C41 119.2(4) . . ?
C44 C43 C42 121.4(6) . . ?
C43 C44 C45 120.8(5) . . ?
C46 C45 C44 119.9(6) . . ?
C45 C46 C47 119.0(5) . . ?
C46 C47 C42 121.2(5) . . ?
C46 C47 C48 119.9(5) . . ?
C42 C47 C48 118.9(5) . . ?
C35 C48 C47 122.9(6) . . ?
C48' C35' C36' 120.7(7) . . ?
C48' C35' C3 122.5(7) . . ?
C36' C35' C3 115.7(7) . . ?
C37' C36' C41' 119.6(6) . . ?
C37' C36' C35' 120.8(6) . . ?
C41' C36' C35' 119.5(6) . . ?
C38' C37' C36' 121.6(7) . . ?
C37' C38' C39' 118.9(7) . . ?
C40' C39' C38' 121.7(7) . . ?
C39' C40' C41' 120.1(7) . . ?
C36' C41' C40' 118.0(6) . . ?
C36' C41' C42' 118.6(6) . . ?
C40' C41' C42' 123.3(6) . . ?
C43' C42' C47' 117.4(6) . . ?
C43' C42' C41' 121.9(7) . . ?
C47' C42' C41' 120.7(5) . . ?
C44' C43' C42' 120.4(7) . . ?
C43' C44' C45' 122.3(7) . . ?
C46' C45' C44' 118.0(7) . . ?
C45' C46' C47' 119.7(7) . . ?
C46' C47' C42' 122.2(6) . . ?
C46' C47' C48' 119.0(7) . . ?
C42' C47' C48' 118.8(5) . . ?
C35' C48' C47' 121.6(7) . . ?
C62 C49 C50 119.7(5) . . ?
C62 C49 C6 117.5(5) . . ?
C50 C49 C6 122.7(5) . . ?
C51 C50 C55 118.5(5) . . ?
C51 C50 C49 121.6(5) . . ?
C55 C50 C49 119.9(5) . . ?
C52 C51 C50 120.7(6) . . ?
C53 C52 C51 121.1(6) . . ?
C52 C53 C54 119.8(6) . . ?
C53 C54 C55 120.9(6) . . ?
C54 C55 C50 118.9(5) . . ?
C54 C55 C56 122.3(5) . . ?
C50 C55 C56 118.8(5) . . ?
C57 C56 C61 117.5(5) . . ?
C57 C56 C55 122.5(5) . . ?
C61 C56 C55 120.0(5) . . ?
C58 C57 C56 120.9(5) . . ?
C57 C58 C59 121.0(5) . . ?
C60 C59 C58 119.3(5) . . ?
C59 C60 C61 121.6(5) . . ?
C60 C61 C56 119.7(5) . . ?
C60 C61 C62 121.1(5) . . ?
C56 C61 C62 119.2(5) . . ?
C49 C62 C61 122.0(6) . . ?
C62' C49' C50' 119.3(7) . . ?
C62' C49' C6 116.4(7) . . ?
C50' C49' C6 124.0(8) . . ?
C51' C50' C55' 119.7(6) . . ?
C51' C50' C49' 120.8(6) . . ?
C55' C50' C49' 119.4(6) . . ?
C52' C51' C50' 121.2(7) . . ?
C53' C52' C51' 119.2(7) . . ?
C54' C53' C52' 120.7(7) . . ?
C53' C54' C55' 122.0(6) . . ?
C54' C55' C50' 116.9(6) . . ?
C54' C55' C56' 123.2(6) . . ?
C50' C55' C56' 119.9(6) . . ?
C57' C56' C61' 116.8(6) . . ?
C57' C56' C55' 124.3(6) . . ?
C61' C56' C55' 118.7(6) . . ?
C58' C57' C56' 120.4(7) . . ?
C59' C58' C57' 121.4(7) . . ?
C60' C59' C58' 119.7(8) . . ?
C59' C60' C61' 120.7(8) . . ?
C60' C61' C56' 121.0(7) . . ?
C60' C61' C62' 119.6(7) . . ?
C56' C61' C62' 119.3(7) . . ?
C49' C62' C61' 122.6(8) . . ?

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
C7 C1 C2 C22 10.7(3) . . . . ?
C6 C1 C2 C22 -167.73(18) . . . . ?
C7 C1 C2 C3 -167.73(19) . . . . ?
C6 C1 C2 C3 13.9(3) . . . . ?
C22 C2 C3 C4 175.33(19) . . . . ?
C1 C2 C3 C4 -6.4(3) . . . . ?
C22 C2 C3 C35 0.1(4) . . . . ?
C1 C2 C3 C35 178.4(4) . . . . ?
C22 C2 C3 C35' -2.6(5) . . . . ?
C1 C2 C3 C35' 175.7(5) . . . . ?
C2 C3 C4 C5 -11.0(3) . . . . ?
C35 C3 C4 C5 163.7(4) . . . . ?
C35' C3 C4 C5 166.9(5) . . . . ?
C2 C3 C4 C23 163.57(19) . . . . ?
C35 C3 C4 C23 -21.7(5) . . . . ?
C35' C3 C4 C23 -18.6(6) . . . . ?
C3 C4 C5 C6 21.3(3) . . . . ?
C23 C4 C5 C6 -153.65(19) . . . . ?
C3 C4 C5 C34 -155.36(18) . . . . ?
C23 C4 C5 C34 29.7(3) . . . . ?
C4 C5 C6 C1 -13.7(3) . . . . ?
C34 C5 C6 C1 162.71(18) . . . . ?
C4 C5 C6 C49 158.4(7) . . . . ?
C34 C5 C6 C49 -25.2(7) . . . . ?
C4 C5 C6 C49' 159.4(8) . . . . ?
C34 C5 C6 C49' -24.2(9) . . . . ?
C7 C1 C6 C5 178.03(19) . . . . ?
C2 C1 C6 C5 -3.7(3) . . . . ?
C7 C1 C6 C49 5.6(6) . . . . ?
C2 C1 C6 C49 -176.1(6) . . . . ?
C7 C1 C6 C49' 5.0(8) . . . . ?
C2 C1 C6 C49' -176.7(7) . . . . ?
C2 C1 C7 C8 -6.7(3) . . . . ?
C6 C1 C7 C8 171.64(19) . . . . ?
C1 C7 C8 C21 -4.5(3) . . . . ?
C1 C7 C8 C9 172.71(19) . . . . ?
C7 C8 C9 C10 -5.7(3) . . . . ?
C21 C8 C9 C10 171.5(2) . . . . ?
C7 C8 C9 C14 178.42(19) . . . . ?
C21 C8 C9 C14 -4.4(3) . . . . ?
C14 C9 C10 C11 1.4(3) . . . . ?
C8 C9 C10 C11 -174.5(2) . . . . ?
C9 C10 C11 C12 2.0(4) . . . . ?
C10 C11 C12 C13 -3.0(4) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C13 C14 C9 2.6(3) . . . . ?
C12 C13 C14 C15 -175.3(2) . . . . ?
C10 C9 C14 C13 -3.6(3) . . . . ?
C8 C9 C14 C13 172.46(19) . . . . ?
C10 C9 C14 C15 174.37(19) . . . . ?
C8 C9 C14 C15 -9.6(3) . . . . ?
C13 C14 C15 C20 -169.6(2) . . . . ?
C9 C14 C15 C20 12.6(3) . . . . ?
C13 C14 C15 C16 12.2(3) . . . . ?
C9 C14 C15 C16 -165.6(2) . . . . ?
C20 C15 C16 C17 -0.7(3) . . . . ?
C14 C15 C16 C17 177.6(2) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
C14 C15 C20 C19 -177.59(18) . . . . ?
C16 C15 C20 C21 176.93(18) . . . . ?
C14 C15 C20 C21 -1.3(3) . . . . ?
C18 C19 C20 C15 -0.6(3) . . . . ?
C18 C19 C20 C21 -176.76(19) . . . . ?
C7 C8 C21 C22 11.5(3) . . . . ?
C9 C8 C21 C22 -165.80(18) . . . . ?
C7 C8 C21 C20 -167.14(18) . . . . ?
C9 C8 C21 C20 15.6(3) . . . . ?
C15 C20 C21 C22 168.71(19) . . . . ?
C19 C20 C21 C22 -15.1(3) . . . . ?
C15 C20 C21 C8 -12.7(3) . . . . ?
C19 C20 C21 C8 163.44(19) . . . . ?
C8 C21 C22 C2 -7.5(3) . . . . ?
C20 C21 C22 C2 171.13(19) . . . . ?
C3 C2 C22 C21 174.56(19) . . . . ?
C1 C2 C22 C21 -3.8(3) . . . . ?
C3 C4 C23 C24 -21.5(3) . . . . ?
C5 C4 C23 C24 153.1(2) . . . . ?
C3 C4 C23 C28 167.5(2) . . . . ?
C5 C4 C23 C28 -17.9(3) . . . . ?
C28 C23 C24 C25 -0.5(4) . . . . ?
C4 C23 C24 C25 -171.6(2) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 1.1(5) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C27 C28 C23 -0.8(4) . . . . ?
C26 C27 C28 C29 177.9(3) . . . . ?
C24 C23 C28 C27 1.2(3) . . . . ?
C4 C23 C28 C27 172.5(2) . . . . ?
C24 C23 C28 C29 -177.6(2) . . . . ?
C4 C23 C28 C29 -6.2(3) . . . . ?
C27 C28 C29 C30 19.9(3) . . . . ?
C23 C28 C29 C30 -161.4(2) . . . . ?
C27 C28 C29 C34 -160.5(2) . . . . ?
C23 C28 C29 C34 18.3(3) . . . . ?
C34 C29 C30 C31 1.5(3) . . . . ?
C28 C29 C30 C31 -178.8(2) . . . . ?
C29 C30 C31 C32 -2.1(3) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C31 C32 C33 C34 2.6(3) . . . . ?
C32 C33 C34 C29 -3.1(3) . . . . ?
C32 C33 C34 C5 -175.81(19) . . . . ?
C30 C29 C34 C33 1.1(3) . . . . ?
C28 C29 C34 C33 -178.58(18) . . . . ?
C30 C29 C34 C5 173.89(18) . . . . ?
C28 C29 C34 C5 -5.8(3) . . . . ?
C6 C5 C34 C33 -22.3(3) . . . . ?
C4 C5 C34 C33 154.18(19) . . . . ?
C6 C5 C34 C29 165.17(19) . . . . ?
C4 C5 C34 C29 -18.3(3) . . . . ?
C4 C3 C35 C48 -69.3(14) . . . . ?
C2 C3 C35 C48 105.6(12) . . . . ?
C35' C3 C35 C48 -116(14) . . . . ?
C4 C3 C35 C36 111.7(14) . . . . ?
C2 C3 C35 C36 -73.4(16) . . . . ?
C35' C3 C35 C36 65(12) . . . . ?
C48 C35 C36 C37 173.6(15) . . . . ?
C3 C35 C36 C37 -7(2) . . . . ?
C48 C35 C36 C41 -5(2) . . . . ?
C3 C35 C36 C41 174.0(13) . . . . ?
C41 C36 C37 C38 0(2) . . . . ?
C35 C36 C37 C38 -178.7(14) . . . . ?
C36 C37 C38 C39 -0.1(16) . . . . ?
C37 C38 C39 C40 -0.2(11) . . . . ?
C38 C39 C40 C41 0.7(11) . . . . ?
C39 C40 C41 C36 -0.8(14) . . . . ?
C39 C40 C41 C42 178.5(9) . . . . ?
C37 C36 C41 C40 1(2) . . . . ?
C35 C36 C41 C40 179.2(13) . . . . ?
C37 C36 C41 C42 -178.8(13) . . . . ?
C35 C36 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 2.7(14) . . . . ?
C36 C41 C42 C43 -178.1(11) . . . . ?
C40 C41 C42 C47 -175.1(8) . . . . ?
C36 C41 C42 C47 4.2(15) . . . . ?
C47 C42 C43 C44 1.1(10) . . . . ?
C41 C42 C43 C44 -176.7(8) . . . . ?
C42 C43 C44 C45 -0.5(10) . . . . ?
C43 C44 C45 C46 -1.2(9) . . . . ?
C44 C45 C46 C47 2.3(8) . . . . ?
C45 C46 C47 C42 -1.7(10) . . . . ?
C45 C46 C47 C48 179.3(8) . . . . ?
C43 C42 C47 C46 0.1(11) . . . . ?
C41 C42 C47 C46 178.0(8) . . . . ?
C43 C42 C47 C48 179.0(9) . . . . ?
C41 C42 C47 C48 -3.1(13) . . . . ?
C36 C35 C48 C47 6(2) . . . . ?
C3 C35 C48 C47 -172.8(11) . . . . ?
C46 C47 C48 C35 176.7(12) . . . . ?
C42 C47 C48 C35 -2.3(18) . . . . ?
C4 C3 C35' C48' -79(2) . . . . ?
C2 C3 C35' C48' 99.2(18) . . . . ?
C35 C3 C35' C48' 57(12) . . . . ?
C4 C3 C35' C36' 112.8(17) . . . . ?
C2 C3 C35' C36' -69.4(19) . . . . ?
C35 C3 C35' C36' -112(14) . . . . ?
C48' C35' C36' C37' 178(2) . . . . ?
C3 C35' C36' C37' -13(3) . . . . ?
C48' C35' C36' C41' 1(3) . . . . ?
C3 C35' C36' C41' 169.9(17) . . . . ?
C41' C36' C37' C38' 1(3) . . . . ?
C35' C36' C37' C38' -176(2) . . . . ?
C36' C37' C38' C39' -1(2) . . . . ?
C37' C38' C39' C40' 1.7(16) . . . . ?
C38' C39' C40' C41' -2.2(16) . . . . ?
C37' C36' C41' C40' -1(3) . . . . ?
C35' C36' C41' C40' 175.8(19) . . . . ?
C37' C36' C41' C42' -177.9(19) . . . . ?
C35' C36' C41' C42' -1(3) . . . . ?
C39' C40' C41' C36' 2(2) . . . . ?
C39' C40' C41' C42' 178.5(13) . . . . ?
C36' C41' C42' C43' 180.0(16) . . . . ?
C40' C41' C42' C43' 3(2) . . . . ?
C36' C41' C42' C47' 1(2) . . . . ?
C40' C41' C42' C47' -175.3(12) . . . . ?
C47' C42' C43' C44' -0.3(14) . . . . ?
C41' C42' C43' C44' -178.9(11) . . . . ?
C42' C43' C44' C45' 0.2(13) . . . . ?
C43' C44' C45' C46' 0.9(13) . . . . ?
C44' C45' C46' C47' -1.9(13) . . . . ?
C45' C46' C47' C42' 1.9(14) . . . . ?
C45' C46' C47' C48' -178.5(12) . . . . ?
C43' C42' C47' C46' -0.8(16) . . . . ?
C41' C42' C47' C46' 177.8(12) . . . . ?
C43' C42' C47' C48' 179.6(12) . . . . ?
C41' C42' C47' C48' -1.7(19) . . . . ?
C36' C35' C48' C47' -1(3) . . . . ?
C3 C35' C48' C47' -169.4(15) . . . . ?
C46' C47' C48' C35' -177.8(16) . . . . ?
C42' C47' C48' C35' 2(2) . . . . ?
C5 C6 C49 C62 -55(2) . . . . ?
C1 C6 C49 C62 116.7(16) . . . . ?
C49' C6 C49 C62 -72(16) . . . . ?
C5 C6 C49 C50 124.3(16) . . . . ?
C1 C6 C49 C50 -63(2) . . . . ?
C49' C6 C49 C50 108(18) . . . . ?
C62 C49 C50 C51 176(2) . . . . ?
C6 C49 C50 C51 -4(3) . . . . ?
C62 C49 C50 C55 -8(3) . . . . ?
C6 C49 C50 C55 172.3(15) . . . . ?
C55 C50 C51 C52 -2(3) . . . . ?
C49 C50 C51 C52 174.6(18) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C51 C52 C53 C54 0.7(16) . . . . ?
C52 C53 C54 C55 0.7(13) . . . . ?
C53 C54 C55 C50 -2.5(16) . . . . ?
C53 C54 C55 C56 176.5(9) . . . . ?
C51 C50 C55 C54 3(2) . . . . ?
C49 C50 C55 C54 -173.4(15) . . . . ?
C51 C50 C55 C56 -176.1(15) . . . . ?
C49 C50 C55 C56 8(2) . . . . ?
C54 C55 C56 C57 -3.7(16) . . . . ?
C50 C55 C56 C57 175.3(13) . . . . ?
C54 C55 C56 C61 177.8(12) . . . . ?
C50 C55 C56 C61 -3.2(18) . . . . ?
C61 C56 C57 C58 -0.2(14) . . . . ?
C55 C56 C57 C58 -178.8(9) . . . . ?
C56 C57 C58 C59 -0.5(11) . . . . ?
C57 C58 C59 C60 0.4(12) . . . . ?
C58 C59 C60 C61 0.4(18) . . . . ?
C59 C60 C61 C56 -1(2) . . . . ?
C59 C60 C61 C62 179.2(16) . . . . ?
C57 C56 C61 C60 0.9(19) . . . . ?
C55 C56 C61 C60 179.5(13) . . . . ?
C57 C56 C61 C62 -179.4(14) . . . . ?
C55 C56 C61 C62 -1(2) . . . . ?
C50 C49 C62 C61 4(3) . . . . ?
C6 C49 C62 C61 -176.2(15) . . . . ?
C60 C61 C62 C49 -179.9(18) . . . . ?
C56 C61 C62 C49 0(3) . . . . ?
C5 C6 C49' C62' -62(3) . . . . ?
C1 C6 C49' C62' 111(2) . . . . ?
C49 C6 C49' C62' 102(18) . . . . ?
C5 C6 C49' C50' 124(2) . . . . ?
C1 C6 C49' C50' -63(3) . . . . ?
C49 C6 C49' C50' -71(16) . . . . ?
C62' C49' C50' C51' 179(3) . . . . ?
C6 C49' C50' C51' -8(4) . . . . ?
C62' C49' C50' C55' 3(4) . . . . ?
C6 C49' C50' C55' 176(2) . . . . ?
C55' C50' C51' C52' -5(3) . . . . ?
C49' C50' C51' C52' 179(2) . . . . ?
C50' C51' C52' C53' 2(3) . . . . ?
C51' C52' C53' C54' 2(2) . . . . ?
C52' C53' C54' C55' -1.6(18) . . . . ?
C53' C54' C55' C50' -2(2) . . . . ?
C53' C54' C55' C56' 177.6(14) . . . . ?
C51' C50' C55' C54' 6(3) . . . . ?
C49' C50' C55' C54' -178(2) . . . . ?
C51' C50' C55' C56' -174(2) . . . . ?
C49' C50' C55' C56' 2(3) . . . . ?
C54' C55' C56' C57' -5(2) . . . . ?
C50' C55' C56' C57' 174.7(18) . . . . ?
C54' C55' C56' C61' 179.4(18) . . . . ?
C50' C55' C56' C61' -1(3) . . . . ?
C61' C56' C57' C58' -1(2) . . . . ?
C55' C56' C57' C58' -176.4(14) . . . . ?
C56' C57' C58' C59' -1.3(19) . . . . ?
C57' C58' C59' C60' 1(2) . . . . ?
C58' C59' C60' C61' 0(3) . . . . ?
C59' C60' C61' C56' -3(3) . . . . ?
C59' C60' C61' C62' -179(2) . . . . ?
C57' C56' C61' C60' 3(3) . . . . ?
C55' C56' C61' C60' 178(2) . . . . ?
C57' C56' C61' C62' 180(2) . . . . ?
C55' C56' C61' C62' -5(3) . . . . ?
C50' C49' C62' C61' -9(4) . . . . ?
C6 C49' C62' C61' 177(2) . . . . ?
C60' C61' C62' C49' -173(3) . . . . ?
C56' C61' C62' C49' 10(4) . . . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.044
_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_mo_RD471_0m
_database_code_depnum_ccdc_archive 'CCDC 1035610'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H54 Cl4'
_chemical_formula_weight         1012.91
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
_space_group_IT_number           15
_symmetry_space_group_name_H-M   C2/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                   47.051(2)
_cell_length_b                   9.3095(5)
_cell_length_c                   27.9099(13)
_cell_angle_alpha                90
_cell_angle_beta                 125.063(2)
_cell_angle_gamma                90
_cell_volume                     10006.6(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      29.35

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             4240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    0.282
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            83017
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         29.461
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             13669
_reflns_number_gt                10178
_reflns_threshold_expression     >2sigma(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 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_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)+(0.1027P)²+26.3657P]
 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         13669
_refine_ls_number_parameters     727
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.2041
_refine_ls_wR_factor_gt          0.1859
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.058
_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
C1 C 0.15196(6) 0.1189(2) -0.12383(9) 0.0199(4) Uani 1 1 d . . . . .
H1 H 0.1532 0.1015 -0.1561 0.024 Uiso 1 1 calc R U . . .
C2 C 0.12868(6) 0.0421(2) -0.12000(9) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.13009(6) 0.0555(2) -0.06722(9) 0.0187(4) Uani 1 1 d . . . . .
C4 C 0.11124(6) -0.0396(2) -0.05560(10) 0.0234(4) Uani 1 1 d . . . . .
H4 H 0.0949 -0.1039 -0.0853 0.028 Uiso 1 1 calc R U . . .
C5 C 0.11610(6) -0.0406(3) -0.00221(10) 0.0258(5) Uani 1 1 d . . . . .
H5 H 0.1030 -0.1043 0.0046 0.031 Uiso 1 1 calc R U . . .
C6 C 0.14032(6) 0.0521(2) 0.04211(9) 0.0232(4) Uani 1 1 d . . . . .
H6 H 0.1447 0.0473 0.0798 0.028 Uiso 1 1 calc R U . . .
C7 C 0.15776(6) 0.1501(2) 0.03123(9) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.1736 0.2145 0.0614 0.023 Uiso 1 1 calc R U . . .
C8 C 0.15255(5) 0.1573(2) -0.02417(9) 0.0168(4) Uani 1 1 d . . . . .
C9 C 0.17223(5) 0.2559(2) -0.03514(8) 0.0165(4) Uani 1 1 d . . . . .
C10 C 0.17454(5) 0.2241(2) -0.08190(8) 0.0174(4) Uani 1 1 d . . . . .
C11 C 0.19992(5) 0.2973(2) -0.08691(8) 0.0176(4) Uani 1 1 d . . . . .
C12 C 0.20270(6) 0.2704(3) -0.13369(9) 0.0228(4) Uani 1 1 d . . . . .
H12 H 0.1870 0.2060 -0.1639 0.027 Uiso 1 1 calc R U . . .
C13 C 0.22809(6) 0.3367(3) -0.13597(10) 0.0254(5) Uani 1 1 d . . . . .
H13 H 0.2296 0.3178 -0.1679 0.031 Uiso 1 1 calc R U . . .
C14 C 0.25141(6) 0.4303(2) -0.09229(9) 0.0218(4) Uani 1 1 d . . . . .
H14 H 0.2688 0.4743 -0.0946 0.026 Uiso 1 1 calc R U . . .
C15 C 0.24990(5) 0.4614(2) -0.04478(9) 0.0170(4) Uani 1 1 d . . . . .
C16 C 0.22372(5) 0.3942(2) -0.04215(8) 0.0162(4) Uani 1 1 d . . . . .
C17 C 0.21922(5) 0.4336(2) 0.00293(8) 0.0152(4) Uani 1 1 d . . . . .
C18 C 0.19112(5) 0.3779(2) 0.00179(8) 0.0153(4) Uani 1 1 d . . . . .
C19 C 0.18037(5) 0.4593(2) 0.03308(8) 0.0160(4) Uani 1 1 d . . . . .
C20 C 0.14544(5) 0.4630(2) 0.01395(9) 0.0170(4) Uani 1 1 d . . . . .
H20 H 0.1292 0.4035 -0.0180 0.020 Uiso 1 1 calc R U . . .
C21 C 0.13354(5) 0.5494(2) 0.03954(9) 0.0170(4) Uani 1 1 d . . . . .
C22 C 0.09653(5) 0.5576(2) 0.01636(9) 0.0199(4) Uani 1 1 d . . . . .
C23 C 0.07127(6) 0.4790(3) -0.03336(10) 0.0262(5) Uani 1 1 d . . . . .
H23 H 0.0784 0.4159 -0.0513 0.031 Uiso 1 1 calc R U . . .
C24 C 0.03651(6) 0.4913(3) -0.05658(11) 0.0323(5) Uani 1 1 d . . . . .
H24 H 0.0200 0.4373 -0.0903 0.039 Uiso 1 1 calc R U . . .
C25 C 0.02554(6) 0.5830(3) -0.03078(12) 0.0332(6) Uani 1 1 d . . . . .
H25 H 0.0015 0.5922 -0.0468 0.040 Uiso 1 1 calc R U . . .
C26 C 0.04981(6) 0.6600(3) 0.01819(11) 0.0292(5) Uani 1 1 d . . . . .
H26 H 0.0422 0.7226 0.0356 0.035 Uiso 1 1 calc R U . . .
C27 C 0.08555(6) 0.6487(2) 0.04327(10) 0.0217(4) Uani 1 1 d . . . . .
C28 C 0.11126(6) 0.7278(2) 0.09664(10) 0.0205(4) Uani 1 1 d . . . . .
C29 C 0.10153(6) 0.8084(3) 0.12785(11) 0.0287(5) Uani 1 1 d . . . . .
H29 H 0.0777 0.8132 0.1135 0.034 Uiso 1 1 calc R U . . .
C30 C 0.12564(7) 0.8800(3) 0.17839(11) 0.0300(5) Uani 1 1 d . . . . .
H30 H 0.1184 0.9344 0.1984 0.036 Uiso 1 1 calc R U . . .
C31 C 0.16077(7) 0.8733(3) 0.20055(11) 0.0262(5) Uani 1 1 d . . . . .
H31 H 0.1775 0.9228 0.2356 0.031 Uiso 1 1 calc R U . . .
C32 C 0.17105(6) 0.7942(2) 0.17117(10) 0.0214(4) Uani 1 1 d . . . . .
H32 H 0.1950 0.7881 0.1868 0.026 Uiso 1 1 calc R U . . .
C33 C 0.14666(5) 0.7221(2) 0.11845(9) 0.0174(4) Uani 1 1 d . . . . .
C34 C 0.15796(5) 0.6372(2) 0.08793(8) 0.0164(4) Uani 1 1 d . . . . .
C35 C 0.19206(5) 0.6413(2) 0.10459(8) 0.0165(4) Uani 1 1 d . . . . .
H35 H 0.2078 0.7062 0.1346 0.020 Uiso 1 1 calc R U . . .
C36 C 0.20422(5) 0.5532(2) 0.07880(8) 0.0155(4) Uani 1 1 d . . . . .
C37 C 0.23878(5) 0.5707(2) 0.09250(8) 0.0152(4) Uani 1 1 d . . . . .
C38 C 0.24302(5) 0.5322(2) 0.04825(8) 0.0155(4) Uani 1 1 d . . . . .
C39 C 0.27075(5) 0.5944(2) 0.04762(8) 0.0160(4) Uani 1 1 d . . . . .
C40 C 0.27370(5) 0.5638(2) 0.00060(8) 0.0163(4) Uani 1 1 d . . . . .
C41 C 0.29894(6) 0.6371(2) -0.00141(9) 0.0190(4) Uani 1 1 d . . . . .
H41 H 0.3012 0.6179 -0.0325 0.023 Uiso 1 1 calc R U . . .
C42 C 0.32064(6) 0.7371(2) 0.04089(9) 0.0197(4) Uani 1 1 d . . . . .
H42 H 0.3375 0.7857 0.0384 0.024 Uiso 1 1 calc R U . . .
C43 C 0.31803(5) 0.7669(2) 0.08666(9) 0.0188(4) Uani 1 1 d . . . . .
H43 H 0.3330 0.8361 0.1153 0.023 Uiso 1 1 calc R U . . .
C44 C 0.29332(5) 0.6955(2) 0.09121(9) 0.0170(4) Uani 1 1 d . . . . .
C45 C 0.29186(5) 0.7167(2) 0.14140(9) 0.0163(4) Uani 1 1 d . . . . .
C46 C 0.26703(5) 0.6427(2) 0.14456(8) 0.0154(4) Uani 1 1 d . . . . .
C47 C 0.27169(5) 0.6388(2) 0.20066(8) 0.0161(4) Uani 1 1 d . . . . .
C48 C 0.25464(5) 0.5349(2) 0.21317(9) 0.0182(4) Uani 1 1 d . . . . .
H48 H 0.2400 0.4658 0.1842 0.022 Uiso 1 1 calc R U . . .
C49 C 0.25896(6) 0.5324(2) 0.26623(9) 0.0215(4) Uani 1 1 d . . . . .
H49 H 0.2471 0.4628 0.2735 0.026 Uiso 1 1 calc R U . . .
C50 C 0.28081(6) 0.6326(3) 0.30956(9) 0.0230(4) Uani 1 1 d . . . . .
H50 H 0.2830 0.6332 0.3456 0.028 Uiso 1 1 calc R U . . .
C51 C 0.29903(5) 0.7299(2) 0.30023(9) 0.0203(4) Uani 1 1 d . . . . .
H51 H 0.3142 0.7959 0.3303 0.024 Uiso 1 1 calc R U . . .
C52 C 0.29561(5) 0.7336(2) 0.24639(9) 0.0173(4) Uani 1 1 d . . . . .
C53 C 0.31643(5) 0.8282(2) 0.23753(9) 0.0188(4) Uani 1 1 d . . . . .
C54 C 0.31508(6) 0.8117(2) 0.18759(9) 0.0194(4) Uani 1 1 d . . . . .
H54 H 0.3306 0.8669 0.1835 0.023 Uiso 1 1 calc R U . . .
C55 C 0.10311(6) -0.0591(3) -0.16733(9) 0.0247(4) Uani 1 1 d . . . . .
H55A H 0.0796 -0.0338 -0.1785 0.030 Uiso 1 1 calc R U . . .
H55B H 0.1083 -0.1575 -0.1509 0.030 Uiso 1 1 calc R U . . .
C56 C 0.10235(7) -0.0614(3) -0.22252(10) 0.0301(5) Uani 1 1 d . . . . .
H56A H 0.0994 0.0381 -0.2372 0.036 Uiso 1 1 calc R U . . .
H56B H 0.1250 -0.0973 -0.2125 0.036 Uiso 1 1 calc R U . . .
C57 C 0.07362(7) -0.1542(4) -0.27074(12) 0.0428(6) Uani 1 1 d D U . . .
H57A H 0.0758 -0.1551 -0.3040 0.051 Uiso 0.75 1 calc R U P A 1
H57B H 0.0770 -0.2539 -0.2560 0.051 Uiso 0.75 1 calc R U P A 1
H57C H 0.0713 -0.2431 -0.2538 0.051 Uiso 0.25 1 calc R U P A 2
H57D H 0.0793 -0.1817 -0.2986 0.051 Uiso 0.25 1 calc R U P A 2
C58 C 0.03745(9) -0.1075(5) -0.29301(17) 0.0435(10) Uani 0.75 1 d D U P B 1
H58A H 0.0347 -0.0039 -0.3027 0.052 Uiso 0.75 1 calc R U P B 1
H58B H 0.0335 -0.1219 -0.2621 0.052 Uiso 0.75 1 calc R U P B 1
C59 C 0.01067(8) -0.1931(5) -0.34732(17) 0.0445(9) Uani 0.75 1 d D U P B 1
H59A H 0.0142 -0.2970 -0.3380 0.053 Uiso 0.75 1 calc R U P B 1
H59B H 0.0140 -0.1751 -0.3788 0.053 Uiso 0.75 1 calc R U P B 1
C60 C -0.02628(10) -0.1518(6) -0.3688(2) 0.0547(12) Uani 0.75 1 d D U P B 1
H60A H -0.0300 -0.1745 -0.3385 0.082 Uiso 0.75 1 calc R U P B 1
H60B H -0.0429 -0.2058 -0.4045 0.082 Uiso 0.75 1 calc R U P B 1
H60C H -0.0297 -0.0486 -0.3773 0.082 Uiso 0.75 1 calc R U P B 1
C58' C 0.0389(2) -0.0689(15) -0.3034(6) 0.053(2) Uani 0.25 1 d D U P B 2
H58C H 0.0381 -0.0309 -0.2710 0.064 Uiso 0.25 1 calc R U P B 2
H58D H 0.0439 0.0155 -0.3189 0.064 Uiso 0.25 1 calc R U P B 2
C59' C 0.0002(3) -0.1007(17) -0.3519(5) 0.058(2) Uani 0.25 1 d D U P B 2
H59C H -0.0134 -0.0110 -0.3618 0.070 Uiso 0.25 1 calc R U P B 2
H59D H -0.0019 -0.1339 -0.3875 0.070 Uiso 0.25 1 calc R U P B 2
C60' C -0.0150(4) -0.2157(16) -0.3331(8) 0.061(3) Uani 0.25 1 d D U P B 2
H60D H -0.0220 -0.1708 -0.3096 0.091 Uiso 0.25 1 calc R U P B 2
H60E H 0.0026 -0.2894 -0.3097 0.091 Uiso 0.25 1 calc R U P B 2
H60F H -0.0353 -0.2601 -0.3679 0.091 Uiso 0.25 1 calc R U P B 2
C61 C 0.33992(6) 0.9429(2) 0.28127(10) 0.0236(4) Uani 1 1 d . . . . .
H61A H 0.3310 0.9692 0.3048 0.028 Uiso 1 1 calc R U . . .
H61B H 0.3385 1.0296 0.2594 0.028 Uiso 1 1 calc R U . . .
C62 C 0.37814(6) 0.8994(3) 0.32306(10) 0.0263(5) Uani 1 1 d . . . . .
H62A H 0.3859 0.8586 0.2996 0.032 Uiso 1 1 calc R U . . .
H62B H 0.3920 0.9872 0.3424 0.032 Uiso 1 1 calc R U . . .
C63 C 0.38624(6) 0.7914(3) 0.37025(10) 0.0278(5) Uani 1 1 d . . . . .
H63A H 0.3749 0.6989 0.3515 0.033 Uiso 1 1 calc R U . . .
H63B H 0.3764 0.8264 0.3913 0.033 Uiso 1 1 calc R U . . .
C64 C 0.42515(6) 0.7666(3) 0.41422(11) 0.0309(5) Uani 1 1 d . . . . .
H64A H 0.4349 0.7316 0.3930 0.037 Uiso 1 1 calc R U . . .
H64B H 0.4364 0.8595 0.4326 0.037 Uiso 1 1 calc R U . . .
C65 C 0.43394(7) 0.6597(3) 0.46193(12) 0.0367(6) Uani 1 1 d . . . . .
H65A H 0.4233 0.5658 0.4438 0.044 Uiso 1 1 calc R U . . .
H65B H 0.4239 0.6933 0.4828 0.044 Uiso 1 1 calc R U . . .
C66 C 0.47314(8) 0.6401(4) 0.50602(15) 0.0509(8) Uani 1 1 d . . . . .
H66A H 0.4833 0.6091 0.4854 0.076 Uiso 1 1 calc R U . . .
H66B H 0.4776 0.5672 0.5349 0.076 Uiso 1 1 calc R U . . .
H66C H 0.4836 0.7314 0.5260 0.076 Uiso 1 1 calc R U . . .
C1S C 0.42201(11) 0.1607(5) 0.22195(19) 0.0507(9) Uani 0.7 1 d D U P C 1
H1S H 0.4210 0.2671 0.2256 0.061 Uiso 0.7 1 calc R U P C 1
C2S C 0.41676(12) 0.1311(4) 0.16533(19) 0.0471(9) Uani 0.7 1 d D U P C 1
H2S H 0.3931 0.1660 0.1333 0.057 Uiso 0.7 1 calc R U P C 1
Cl1S Cl 0.38889(9) 0.0852(5) 0.22252(17) 0.0832(11) Uani 0.7 1 d D U P C 1
Cl2S Cl 0.46271(5) 0.1007(2) 0.28214(7) 0.0815(6) Uani 0.7 1 d D U P C 1
Cl3S Cl 0.41968(6) -0.0542(3) 0.15288(13) 0.0624(6) Uani 0.7 1 d D U P C 1
Cl4S Cl 0.44874(7) 0.2344(3) 0.16250(12) 0.0466(4) Uani 0.7 1 d D U P C 1
C1S' C 0.40651(18) 0.1053(8) 0.1760(3) 0.0428(15) Uani 0.3 1 d D U P D 2
H1S' H 0.3907 0.1725 0.1432 0.051 Uiso 0.3 1 calc R U P D 2
C2S' C 0.43993(17) 0.1808(8) 0.2122(3) 0.0488(16) Uani 0.3 1 d D U P D 2
H2S' H 0.4372 0.2607 0.2332 0.059 Uiso 0.3 1 calc R U P D 2
Cl1' Cl 0.40827(18) -0.0464(8) 0.1437(3) 0.0624(6) Uani 0.3 1 d D U P D 2
Cl2' Cl 0.38597(11) 0.0713(7) 0.2112(3) 0.0494(11) Uani 0.3 1 d D U P D 2
Cl3' Cl 0.4558(2) 0.2550(9) 0.1734(4) 0.077(2) Uani 0.3 1 d D U P D 2
Cl4' Cl 0.47289(14) 0.0572(8) 0.2671(2) 0.1154(18) Uani 0.3 1 d D U P D 2


_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
C1 C2 1.363(3) . ?
C1 C10 1.424(3) . ?
C2 C3 1.442(3) . ?
C2 C55 1.501(3) . ?
C3 C8 1.414(3) . ?
C3 C4 1.417(3) . ?
C4 C5 1.372(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.373(3) . ?
C7 C8 1.421(3) . ?
C8 C9 1.456(3) . ?
C9 C10 1.402(3) . ?
C9 C18 1.445(3) . ?
C10 C11 1.450(3) . ?
C11 C12 1.407(3) . ?
C11 C16 1.422(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.420(3) . ?
C15 C40 1.462(3) . ?
C16 C17 1.438(2) . ?
C17 C18 1.403(3) . ?
C17 C38 1.438(3) . ?
C18 C19 1.449(3) . ?
C19 C20 1.407(3) . ?
C19 C36 1.416(3) . ?
C20 C21 1.389(3) . ?
C21 C34 1.424(3) . ?
C21 C22 1.471(3) . ?
C22 C23 1.406(3) . ?
C22 C27 1.413(3) . ?
C23 C24 1.374(3) . ?
C24 C25 1.393(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.406(3) . ?
C27 C28 1.468(3) . ?
C28 C33 1.408(3) . ?
C28 C29 1.411(3) . ?
C29 C30 1.372(4) . ?
C30 C31 1.394(3) . ?
C31 C32 1.380(3) . ?
C32 C33 1.411(3) . ?
C33 C34 1.468(3) . ?
C34 C35 1.391(3) . ?
C35 C36 1.412(3) . ?
C36 C37 1.450(3) . ?
C37 C38 1.406(2) . ?
C37 C46 1.452(3) . ?
C38 C39 1.437(3) . ?
C39 C44 1.417(3) . ?
C39 C40 1.425(2) . ?
C40 C41 1.399(3) . ?
C41 C42 1.385(3) . ?
C42 C43 1.380(3) . ?
C43 C44 1.407(3) . ?
C44 C45 1.455(3) . ?
C45 C46 1.402(3) . ?
C45 C54 1.421(3) . ?
C46 C47 1.452(3) . ?
C47 C48 1.422(3) . ?
C47 C52 1.423(3) . ?
C48 C49 1.375(3) . ?
C49 C50 1.400(3) . ?
C50 C51 1.371(3) . ?
C51 C52 1.417(3) . ?
C52 C53 1.440(3) . ?
C53 C54 1.367(3) . ?
C53 C61 1.517(3) . ?
C55 C56 1.520(3) . ?
C56 C57 1.515(4) . ?
C57 C58 1.502(4) . ?
C57 C58' 1.556(5) . ?
C58 C59 1.526(4) . ?
C59 C60 1.527(4) . ?
C58' C59' 1.550(5) . ?
C59' C60' 1.540(5) . ?
C61 C62 1.532(3) . ?
C62 C63 1.521(3) . ?
C63 C64 1.526(3) . ?
C64 C65 1.517(4) . ?
C65 C66 1.531(4) . ?
C1S C2S 1.478(6) . ?
C1S Cl1S 1.718(5) . ?
C1S Cl2S 1.762(4) . ?
C2S Cl3S 1.780(4) . ?
C2S Cl4S 1.825(5) . ?
C1S' C2S' 1.470(7) . ?
C1S' Cl1' 1.704(6) . ?
C1S' Cl2' 1.758(6) . ?
C2S' Cl3' 1.771(6) . ?
C2S' Cl4' 1.829(6) . ?

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
C2 C1 C10 123.36(18) . . ?
C1 C2 C3 117.86(19) . . ?
C1 C2 C55 122.29(18) . . ?
C3 C2 C55 119.79(19) . . ?
C8 C3 C4 119.03(18) . . ?
C8 C3 C2 119.98(18) . . ?
C4 C3 C2 120.81(19) . . ?
C5 C4 C3 121.1(2) . . ?
C4 C5 C6 120.0(2) . . ?
C7 C6 C5 120.11(19) . . ?
C6 C7 C8 121.4(2) . . ?
C3 C8 C7 118.05(18) . . ?
C3 C8 C9 119.94(17) . . ?
C7 C8 C9 121.70(18) . . ?
C10 C9 C18 119.02(18) . . ?
C10 C9 C8 117.45(18) . . ?
C18 C9 C8 123.39(17) . . ?
C9 C10 C1 119.37(18) . . ?
C9 C10 C11 119.93(18) . . ?
C1 C10 C11 120.71(17) . . ?
C12 C11 C16 118.81(18) . . ?
C12 C11 C10 121.77(19) . . ?
C16 C11 C10 119.36(17) . . ?
C13 C12 C11 120.5(2) . . ?
C12 C13 C14 120.74(19) . . ?
C13 C14 C15 121.30(19) . . ?
C14 C15 C16 118.40(19) . . ?
C14 C15 C40 121.72(18) . . ?
C16 C15 C40 119.85(17) . . ?
C15 C16 C11 120.19(17) . . ?
C15 C16 C17 120.05(18) . . ?
C11 C16 C17 119.53(17) . . ?
C18 C17 C16 119.76(18) . . ?
C18 C17 C38 120.19(16) . . ?
C16 C17 C38 120.03(17) . . ?
C17 C18 C9 119.46(17) . . ?
C17 C18 C19 116.34(18) . . ?
C9 C18 C19 123.77(17) . . ?
C20 C19 C36 118.38(17) . . ?
C20 C19 C18 121.33(18) . . ?
C36 C19 C18 119.69(17) . . ?
C21 C20 C19 123.16(19) . . ?
C20 C21 C34 118.41(18) . . ?
C20 C21 C22 121.94(19) . . ?
C34 C21 C22 119.59(17) . . ?
C23 C22 C27 118.48(19) . . ?
C23 C22 C21 121.55(19) . . ?
C27 C22 C21 119.96(19) . . ?
C24 C23 C22 121.6(2) . . ?
C23 C24 C25 120.1(2) . . ?
C26 C25 C24 119.3(2) . . ?
C25 C26 C27 121.9(2) . . ?
C26 C27 C22 118.6(2) . . ?
C26 C27 C28 121.4(2) . . ?
C22 C27 C28 120.05(19) . . ?
C33 C28 C29 118.4(2) . . ?
C33 C28 C27 120.05(18) . . ?
C29 C28 C27 121.5(2) . . ?
C30 C29 C28 121.6(2) . . ?
C29 C30 C31 120.2(2) . . ?
C32 C31 C30 119.4(2) . . ?
C31 C32 C33 121.4(2) . . ?
C28 C33 C32 118.97(18) . . ?
C28 C33 C34 120.13(19) . . ?
C32 C33 C34 120.84(18) . . ?
C35 C34 C21 118.70(17) . . ?
C35 C34 C33 121.58(18) . . ?
C21 C34 C33 119.71(18) . . ?
C34 C35 C36 122.75(19) . . ?
C35 C36 C19 118.34(18) . . ?
C35 C36 C37 121.46(18) . . ?
C19 C36 C37 119.67(17) . . ?
C38 C37 C36 116.32(18) . . ?
C38 C37 C46 119.08(17) . . ?
C36 C37 C46 124.01(16) . . ?
C37 C38 C39 119.74(18) . . ?
C37 C38 C17 120.23(17) . . ?
C39 C38 C17 120.01(16) . . ?
C44 C39 C40 120.15(17) . . ?
C44 C39 C38 119.66(17) . . ?
C40 C39 C38 119.98(18) . . ?
C41 C40 C39 118.25(19) . . ?
C41 C40 C15 121.92(17) . . ?
C39 C40 C15 119.80(17) . . ?
C42 C41 C40 121.40(18) . . ?
C43 C42 C41 120.67(19) . . ?
C42 C43 C44 120.4(2) . . ?
C43 C44 C39 119.11(17) . . ?
C43 C44 C45 121.42(19) . . ?
C39 C44 C45 119.37(17) . . ?
C46 C45 C54 118.90(17) . . ?
C46 C45 C44 119.71(18) . . ?
C54 C45 C44 121.39(18) . . ?
C45 C46 C47 117.72(18) . . ?
C45 C46 C37 118.76(17) . . ?
C47 C46 C37 123.49(17) . . ?
C48 C47 C52 117.95(17) . . ?
C48 C47 C46 121.66(18) . . ?
C52 C47 C46 120.24(17) . . ?
C49 C48 C47 121.38(19) . . ?
C48 C49 C50 120.0(2) . . ?
C51 C50 C49 120.35(18) . . ?
C50 C51 C52 121.0(2) . . ?
C51 C52 C47 119.07(18) . . ?
C51 C52 C53 121.52(19) . . ?
C47 C52 C53 119.39(17) . . ?
C54 C53 C52 117.95(19) . . ?
C54 C53 C61 119.02(19) . . ?
C52 C53 C61 123.02(18) . . ?
C53 C54 C45 123.76(19) . . ?
C2 C55 C56 116.15(19) . . ?
C57 C56 C55 113.4(2) . . ?
C58 C57 C56 115.0(3) . . ?
C56 C57 C58' 109.3(6) . . ?
C57 C58 C59 110.7(3) . . ?
C58 C59 C60 111.3(3) . . ?
C59' C58' C57 136.4(13) . . ?
C60' C59' C58' 112.2(12) . . ?
C53 C61 C62 114.87(19) . . ?
C63 C62 C61 115.73(19) . . ?
C62 C63 C64 112.6(2) . . ?
C65 C64 C63 113.7(2) . . ?
C64 C65 C66 112.3(2) . . ?
C2S C1S Cl1S 109.8(4) . . ?
C2S C1S Cl2S 112.5(3) . . ?
Cl1S C1S Cl2S 110.9(3) . . ?
C1S C2S Cl3S 113.9(3) . . ?
C1S C2S Cl4S 108.2(3) . . ?
Cl3S C2S Cl4S 110.1(2) . . ?
C2S' C1S' Cl1' 113.7(5) . . ?
C2S' C1S' Cl2' 114.6(5) . . ?
Cl1' C1S' Cl2' 110.9(5) . . ?
C1S' C2S' Cl3' 115.3(5) . . ?
C1S' C2S' Cl4' 109.4(5) . . ?
Cl3' C2S' Cl4' 107.7(4) . . ?

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
C10 C1 C2 C3 -7.9(3) . . . . ?
C10 C1 C2 C55 174.7(2) . . . . ?
C1 C2 C3 C8 6.6(3) . . . . ?
C55 C2 C3 C8 -176.0(2) . . . . ?
C1 C2 C3 C4 -168.4(2) . . . . ?
C55 C2 C3 C4 9.0(3) . . . . ?
C8 C3 C4 C5 -4.2(3) . . . . ?
C2 C3 C4 C5 170.9(2) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C7 3.9(4) . . . . ?
C5 C6 C7 C8 -1.9(3) . . . . ?
C4 C3 C8 C7 6.0(3) . . . . ?
C2 C3 C8 C7 -169.10(19) . . . . ?
C4 C3 C8 C9 179.86(19) . . . . ?
C2 C3 C8 C9 4.7(3) . . . . ?
C6 C7 C8 C3 -3.1(3) . . . . ?
C6 C7 C8 C9 -176.8(2) . . . . ?
C3 C8 C9 C10 -14.9(3) . . . . ?
C7 C8 C9 C10 158.66(19) . . . . ?
C3 C8 C9 C18 169.31(19) . . . . ?
C7 C8 C9 C18 -17.1(3) . . . . ?
C18 C9 C10 C1 -170.20(18) . . . . ?
C8 C9 C10 C1 13.8(3) . . . . ?
C18 C9 C10 C11 10.2(3) . . . . ?
C8 C9 C10 C11 -165.71(18) . . . . ?
C2 C1 C10 C9 -2.6(3) . . . . ?
C2 C1 C10 C11 177.0(2) . . . . ?
C9 C10 C11 C12 -178.9(2) . . . . ?
C1 C10 C11 C12 1.6(3) . . . . ?
C9 C10 C11 C16 4.0(3) . . . . ?
C1 C10 C11 C16 -175.58(19) . . . . ?
C16 C11 C12 C13 0.1(3) . . . . ?
C10 C11 C12 C13 -177.1(2) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C13 C14 C15 C40 -178.0(2) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C40 C15 C16 C11 178.40(18) . . . . ?
C14 C15 C16 C17 -174.11(19) . . . . ?
C40 C15 C16 C17 4.0(3) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C10 C11 C16 C15 176.84(18) . . . . ?
C12 C11 C16 C17 174.05(19) . . . . ?
C10 C11 C16 C17 -8.7(3) . . . . ?
C15 C16 C17 C18 173.44(18) . . . . ?
C11 C16 C17 C18 -1.0(3) . . . . ?
C15 C16 C17 C38 -5.2(3) . . . . ?
C11 C16 C17 C38 -179.65(18) . . . . ?
C16 C17 C18 C9 15.4(3) . . . . ?
C38 C17 C18 C9 -165.99(18) . . . . ?
C16 C17 C18 C19 -157.36(18) . . . . ?
C38 C17 C18 C19 21.3(3) . . . . ?
C10 C9 C18 C17 -20.1(3) . . . . ?
C8 C9 C18 C17 155.62(19) . . . . ?
C10 C9 C18 C19 152.09(19) . . . . ?
C8 C9 C18 C19 -32.2(3) . . . . ?
C17 C18 C19 C20 147.98(19) . . . . ?
C9 C18 C19 C20 -24.4(3) . . . . ?
C17 C18 C19 C36 -23.0(3) . . . . ?
C9 C18 C19 C36 164.60(18) . . . . ?
C36 C19 C20 C21 -3.1(3) . . . . ?
C18 C19 C20 C21 -174.18(18) . . . . ?
C19 C20 C21 C34 -0.8(3) . . . . ?
C19 C20 C21 C22 176.21(19) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C34 C21 C22 C23 176.4(2) . . . . ?
C20 C21 C22 C27 -178.99(19) . . . . ?
C34 C21 C22 C27 -2.0(3) . . . . ?
C27 C22 C23 C24 1.3(3) . . . . ?
C21 C22 C23 C24 -177.1(2) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 C22 1.3(4) . . . . ?
C25 C26 C27 C28 -177.9(2) . . . . ?
C23 C22 C27 C26 -1.8(3) . . . . ?
C21 C22 C27 C26 176.6(2) . . . . ?
C23 C22 C27 C28 177.5(2) . . . . ?
C21 C22 C27 C28 -4.1(3) . . . . ?
C26 C27 C28 C33 -175.6(2) . . . . ?
C22 C27 C28 C33 5.1(3) . . . . ?
C26 C27 C28 C29 5.6(3) . . . . ?
C22 C27 C28 C29 -173.7(2) . . . . ?
C33 C28 C29 C30 -0.1(3) . . . . ?
C27 C28 C29 C30 178.7(2) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C30 C31 C32 C33 1.3(3) . . . . ?
C29 C28 C33 C32 1.5(3) . . . . ?
C27 C28 C33 C32 -177.37(19) . . . . ?
C29 C28 C33 C34 178.8(2) . . . . ?
C27 C28 C33 C34 0.0(3) . . . . ?
C31 C32 C33 C28 -2.1(3) . . . . ?
C31 C32 C33 C34 -179.4(2) . . . . ?
C20 C21 C34 C35 5.0(3) . . . . ?
C22 C21 C34 C35 -172.09(18) . . . . ?
C20 C21 C34 C33 -175.84(18) . . . . ?
C22 C21 C34 C33 7.1(3) . . . . ?
C28 C33 C34 C35 173.07(19) . . . . ?
C32 C33 C34 C35 -9.6(3) . . . . ?
C28 C33 C34 C21 -6.1(3) . . . . ?
C32 C33 C34 C21 171.19(19) . . . . ?
C21 C34 C35 C36 -5.5(3) . . . . ?
C33 C34 C35 C36 175.35(18) . . . . ?
C34 C35 C36 C19 1.6(3) . . . . ?
C34 C35 C36 C37 173.24(18) . . . . ?
C20 C19 C36 C35 2.7(3) . . . . ?
C18 C19 C36 C35 173.92(17) . . . . ?
C20 C19 C36 C37 -169.13(18) . . . . ?
C18 C19 C36 C37 2.1(3) . . . . ?
C35 C36 C37 C38 -150.97(19) . . . . ?
C19 C36 C37 C38 20.6(3) . . . . ?
C35 C36 C37 C46 20.1(3) . . . . ?
C19 C36 C37 C46 -168.41(18) . . . . ?
C36 C37 C38 C39 155.93(18) . . . . ?
C46 C37 C38 C39 -15.6(3) . . . . ?
C36 C37 C38 C17 -22.5(3) . . . . ?
C46 C37 C38 C17 165.96(18) . . . . ?
C18 C17 C38 C37 1.6(3) . . . . ?
C16 C17 C38 C37 -179.82(18) . . . . ?
C18 C17 C38 C39 -176.91(18) . . . . ?
C16 C17 C38 C39 1.7(3) . . . . ?
C37 C38 C39 C44 -0.8(3) . . . . ?
C17 C38 C39 C44 177.68(18) . . . . ?
C37 C38 C39 C40 -175.51(18) . . . . ?
C17 C38 C39 C40 3.0(3) . . . . ?
C44 C39 C40 C41 -0.8(3) . . . . ?
C38 C39 C40 C41 173.92(18) . . . . ?
C44 C39 C40 C15 -178.85(18) . . . . ?
C38 C39 C40 C15 -4.2(3) . . . . ?
C14 C15 C40 C41 0.7(3) . . . . ?
C16 C15 C40 C41 -177.31(19) . . . . ?
C14 C15 C40 C39 178.7(2) . . . . ?
C16 C15 C40 C39 0.7(3) . . . . ?
C39 C40 C41 C42 0.0(3) . . . . ?
C15 C40 C41 C42 178.00(19) . . . . ?
C40 C41 C42 C43 0.3(3) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C43 C44 C39 -1.1(3) . . . . ?
C42 C43 C44 C45 175.14(19) . . . . ?
C40 C39 C44 C43 1.3(3) . . . . ?
C38 C39 C44 C43 -173.38(18) . . . . ?
C40 C39 C44 C45 -174.98(18) . . . . ?
C38 C39 C44 C45 10.3(3) . . . . ?
C43 C44 C45 C46 -179.47(19) . . . . ?
C39 C44 C45 C46 -3.2(3) . . . . ?
C43 C44 C45 C54 0.7(3) . . . . ?
C39 C44 C45 C54 176.93(19) . . . . ?
C54 C45 C46 C47 -15.0(3) . . . . ?
C44 C45 C46 C47 165.21(18) . . . . ?
C54 C45 C46 C37 166.85(18) . . . . ?
C44 C45 C46 C37 -13.0(3) . . . . ?
C38 C37 C46 C45 22.5(3) . . . . ?
C36 C37 C46 C45 -148.26(19) . . . . ?
C38 C37 C46 C47 -155.53(19) . . . . ?
C36 C37 C46 C47 33.7(3) . . . . ?
C45 C46 C47 C48 -161.25(19) . . . . ?
C37 C46 C47 C48 16.8(3) . . . . ?
C45 C46 C47 C52 14.2(3) . . . . ?
C37 C46 C47 C52 -167.66(18) . . . . ?
C52 C47 C48 C49 4.9(3) . . . . ?
C46 C47 C48 C49 -179.5(2) . . . . ?
C47 C48 C49 C50 -0.7(3) . . . . ?
C48 C49 C50 C51 -2.5(3) . . . . ?
C49 C50 C51 C52 1.4(3) . . . . ?
C50 C51 C52 C47 2.9(3) . . . . ?
C50 C51 C52 C53 -175.5(2) . . . . ?
C48 C47 C52 C51 -5.9(3) . . . . ?
C46 C47 C52 C51 178.47(19) . . . . ?
C48 C47 C52 C53 172.52(19) . . . . ?
C46 C47 C52 C53 -3.1(3) . . . . ?
C51 C52 C53 C54 171.2(2) . . . . ?
C47 C52 C53 C54 -7.1(3) . . . . ?
C51 C52 C53 C61 -7.9(3) . . . . ?
C47 C52 C53 C61 173.71(19) . . . . ?
C52 C53 C54 C45 6.5(3) . . . . ?
C61 C53 C54 C45 -174.3(2) . . . . ?
C46 C45 C54 C53 4.8(3) . . . . ?
C44 C45 C54 C53 -175.3(2) . . . . ?
C1 C2 C55 C56 -5.3(3) . . . . ?
C3 C2 C55 C56 177.4(2) . . . . ?
C2 C55 C56 C57 -174.2(2) . . . . ?
C55 C56 C57 C58 61.9(4) . . . . ?
C55 C56 C57 C58' 80.7(7) . . . . ?
C56 C57 C58 C59 171.2(3) . . . . ?
C58' C57 C58 C59 96(2) . . . . ?
C57 C58 C59 C60 177.3(4) . . . . ?
C58 C57 C58' C59' -62.4(19) . . . . ?
C56 C57 C58' C59' -174.2(15) . . . . ?
C57 C58' C59' C60' 63(2) . . . . ?
C54 C53 C61 C62 -82.0(3) . . . . ?
C52 C53 C61 C62 97.2(2) . . . . ?
C53 C61 C62 C63 -72.4(2) . . . . ?
C61 C62 C63 C64 -173.42(19) . . . . ?
C62 C63 C64 C65 179.8(2) . . . . ?
C63 C64 C65 C66 -178.6(2) . . . . ?
Cl1S C1S C2S Cl3S -65.3(4) . . . . ?
Cl2S C1S C2S Cl3S 58.7(4) . . . . ?
Cl1S C1S C2S Cl4S 171.9(3) . . . . ?
Cl2S C1S C2S Cl4S -64.1(4) . . . . ?
Cl1' C1S' C2S' Cl3' 65.9(8) . . . . ?
Cl2' C1S' C2S' Cl3' -165.1(5) . . . . ?
Cl1' C1S' C2S' Cl4' -55.6(7) . . . . ?
Cl2' C1S' C2S' Cl4' 73.4(6) . . . . ?

_refine_diff_density_max         0.978
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.078
_shelxl_version_number           2012-9
