# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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. 
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data_felsf
_database_code_depnum_ccdc_archive 'CCDC 1436470'
_audit_update_record             
;
2015-11-11 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;


#=========================================================================




_audit_creation_date             2015-11-11
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H24, C6 H15 N'
_chemical_formula_sum            'C47 H39 N'
_chemical_formula_weight         617.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.6323(7)
_cell_length_b                   14.7468(7)
_cell_length_c                   14.4198(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3324.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    0
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.002
_cell_measurement_theta_min      2.366
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
? was used for absorption correction.
R(int) was 0.0416 before and 0.0195 after correction.
The Ratio of minimum to maximum transmission is 0.9314.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.25
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.002
_diffrn_reflns_theta_min         1.921
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS SMART'
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3183
_reflns_number_total             3746
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.02A (Bruker)'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'SAINT v6.02A (Bruker)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+1.9640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H19A(0.5) H19B(0.5) H20B(0.5) H20C(0.5) C21A(0.5) H21A(0.5)
 H21B(0.5) C21B(0.5) H21C(0.5) H21D(0.5) H22F(0.5) H22D(0.5) H22E(0.5)
 H22B(0.5) H22C(0.5) H22A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21A(H21A,H21B), C21B(H21C,H21D)
3.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C22(H22F,H22D,H22E), C22(H22B,H22C,H22A)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49936(12) 0.12676(15) -0.11466(12) 0.0457(5) Uani 1 1 d . . . . .
H1 H 0.5460 0.1593 -0.1407 0.055 Uiso 1 1 calc R . . . .
C2 C 0.47561(16) 0.04323(17) -0.15047(14) 0.0581(6) Uani 1 1 d . . . . .
H2 H 0.5065 0.0185 -0.2013 0.070 Uiso 1 1 calc R . . . .
C3 C 0.40802(17) -0.00449(15) -0.11356(15) 0.0585(6) Uani 1 1 d . . . . .
H3 H 0.3926 -0.0615 -0.1394 0.070 Uiso 1 1 calc R . . . .
C4B C 0.34396(9) 0.16444(10) 0.07760(10) 0.0262(3) Uani 1 1 d . . . . .
C4C C 0.35147(10) 0.11864(11) 0.17171(11) 0.0303(3) Uani 1 1 d . . . . .
C4A C 0.38529(10) 0.11395(11) -0.00271(11) 0.0312(4) Uani 1 1 d . . . . .
C4 C 0.36232(13) 0.02994(13) -0.03900(13) 0.0457(5) Uani 1 1 d . . . . .
H4 H 0.3161 -0.0033 -0.0131 0.055 Uiso 1 1 calc R . . . .
C5 C 0.30930(13) 0.04143(13) 0.20312(14) 0.0453(5) Uani 1 1 d . . . . .
H5 H 0.2700 0.0106 0.1640 0.054 Uiso 1 1 calc R . . . .
C6 C 0.32521(14) 0.00995(14) 0.29207(14) 0.0513(5) Uani 1 1 d . . . . .
H6 H 0.2960 -0.0422 0.3142 0.062 Uiso 1 1 calc R . . . .
C7 C 0.38322(13) 0.05375(13) 0.34871(12) 0.0436(4) Uani 1 1 d . . . . .
H7 H 0.3946 0.0306 0.4089 0.052 Uiso 1 1 calc R . . . .
C8B C 0.44275(12) 0.2500 0.18482(13) 0.0228(4) Uani 1 2 d S T P . .
C8A C 0.40828(9) 0.16406(10) 0.22991(10) 0.0261(3) Uani 1 1 d . . . . .
C8 C 0.42508(11) 0.13145(11) 0.31844(11) 0.0337(4) Uani 1 1 d . . . . .
H8 H 0.4646 0.1618 0.3577 0.040 Uiso 1 1 calc R . . . .
C9A C 0.47028(13) 0.2500 0.01240(14) 0.0271(4) Uani 1 2 d S T P . .
C9B C 0.45384(10) 0.16225(11) -0.03991(10) 0.0315(4) Uani 1 1 d . . . . .
C9C C 0.40021(12) 0.2500 0.08816(13) 0.0232(4) Uani 1 2 d S T P . .
C10 C 0.55320(13) 0.2500 0.06776(15) 0.0320(5) Uani 1 2 d S T P . .
C11 C 0.63654(16) 0.2500 0.03441(18) 0.0533(8) Uani 1 2 d S T P . .
H11 H 0.6473 0.2500 -0.0304 0.064 Uiso 1 2 calc RS T P . .
C12 C 0.70409(16) 0.2500 0.0972(2) 0.0638(10) Uani 1 2 d S T P . .
H12 H 0.7613 0.2500 0.0749 0.077 Uiso 1 2 calc RS T P . .
C13 C 0.68912(16) 0.2500 0.19153(19) 0.0480(7) Uani 1 2 d S T P . .
H13 H 0.7360 0.2500 0.2335 0.058 Uiso 1 2 calc RS T P . .
C14 C 0.60604(14) 0.2500 0.22551(16) 0.0336(5) Uani 1 2 d S T P . .
H14 H 0.5957 0.2500 0.2904 0.040 Uiso 1 2 calc RS T P . .
C15 C 0.53815(13) 0.2500 0.16335(14) 0.0264(4) Uani 1 2 d S T P . .
C16 C 0.25613(9) 0.20275(11) 0.05411(10) 0.0288(3) Uani 1 1 d . . . . .
C17 C 0.18227(11) 0.15523(14) 0.03075(11) 0.0397(4) Uani 1 1 d . . . . .
H17 H 0.1819 0.0908 0.0313 0.048 Uiso 1 1 calc R . . . .
C18 C 0.10923(10) 0.20309(16) 0.00663(12) 0.0472(5) Uani 1 1 d . . . . .
H18 H 0.0587 0.1712 -0.0100 0.057 Uiso 1 1 calc R . . . .
C19 C 0.3053(3) 0.2500 0.7416(3) 0.116(2) Uani 1 2 d S T P A .
H19A H 0.3327 0.3041 0.7694 0.139 Uiso 0.5 1 calc R . . . .
H19B H 0.3327 0.1959 0.7694 0.139 Uiso 0.5 1 calc R . . . .
C20 C 0.2152(3) 0.2500 0.7671(3) 0.0794(11) Uani 1 2 d S T P . .
H20A H 0.2100 0.2500 0.8349 0.119 Uiso 1 2 calc RS T P . .
H20B H 0.1876 0.3043 0.7419 0.119 Uiso 0.5 1 calc R . . . .
H20C H 0.1876 0.1957 0.7419 0.119 Uiso 0.5 1 calc R . . . .
C21A C 0.3255(5) 0.1644(4) 0.5980(4) 0.093(2) Uani 0.5 1 d . . . A -1
H21A H 0.3291 0.1761 0.5306 0.111 Uiso 0.5 1 calc R . . A -1
H21B H 0.2695 0.1350 0.6093 0.111 Uiso 0.5 1 calc R . . A -1
C21B C 0.3987(4) 0.1945(4) 0.6186(6) 0.096(2) Uani 0.5 1 d . . . A -2
H21C H 0.4174 0.2123 0.5556 0.116 Uiso 0.5 1 calc R . . A -2
H21D H 0.4453 0.2112 0.6618 0.116 Uiso 0.5 1 calc R . . A -2
C22 C 0.3908(2) 0.0983(2) 0.6199(3) 0.0901(9) Uani 1 1 d . . . . .
H22F H 0.3819 0.0437 0.5823 0.135 Uiso 0.5 1 calc R . . A -1
H22D H 0.4473 0.1239 0.6065 0.135 Uiso 0.5 1 calc R . . A -1
H22E H 0.3873 0.0825 0.6858 0.135 Uiso 0.5 1 calc R . . A -1
H22B H 0.4456 0.0708 0.6027 0.135 Uiso 0.5 1 calc R . . A -2
H22C H 0.3746 0.0784 0.6824 0.135 Uiso 0.5 1 calc R . . A -2
H22A H 0.3466 0.0795 0.5756 0.135 Uiso 0.5 1 calc R . . A -2
N1 N 0.32306(19) 0.2500 0.6426(2) 0.0656(7) Uani 1 2 d S T P . .


_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 H1 0.9500 . ?
C1 C2 1.386(3) . ?
C1 C9B 1.394(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4B C4C 1.520(2) . ?
C4B C4A 1.521(2) . ?
C4B C9C 1.5455(18) . ?
C4B C16 1.523(2) . ?
C4C C5 1.391(2) . ?
C4C C8A 1.393(2) . ?
C4A C4 1.392(2) . ?
C4A C9B 1.394(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(2) . ?
C8B C8A 1.5229(18) 7_565 ?
C8B C8A 1.5230(18) . ?
C8B C9C 1.544(3) . ?
C8B C15 1.523(3) . ?
C8A C8 1.389(2) . ?
C8 H8 0.9500 . ?
C9A C9B 1.5198(19) . ?
C9A C9B 1.5198(19) 7_565 ?
C9A C9C 1.547(3) . ?
C9A C10 1.522(3) . ?
C9C C4B 1.5454(18) 7_565 ?
C10 C11 1.389(3) . ?
C10 C15 1.398(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C16 C16 1.394(3) 7_565 ?
C16 C17 1.392(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 C18 1.384(5) 7_565 ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.456(6) . ?
C19 N1 1.454(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22 1.446(7) . ?
C21A N1 1.417(6) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22 1.424(7) . ?
C21B N1 1.479(6) . ?
C22 H22F 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 120.5 . . ?
C2 C1 C9B 119.0(2) . . ?
C9B C1 H1 120.5 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.05(18) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.52(19) . . ?
C4 C3 H3 119.7 . . ?
C4C C4B C4A 115.43(13) . . ?
C4C C4B C9C 103.35(12) . . ?
C4C C4B C16 115.65(12) . . ?
C4A C4B C9C 103.48(12) . . ?
C4A C4B C16 113.28(12) . . ?
C16 C4B C9C 103.41(12) . . ?
C5 C4C C4B 128.14(15) . . ?
C5 C4C C8A 119.95(15) . . ?
C8A C4C C4B 111.91(13) . . ?
C4 C4A C4B 127.76(16) . . ?
C4 C4A C9B 120.55(16) . . ?
C9B C4A C4B 111.68(13) . . ?
C3 C4 C4A 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C4A C4 H4 120.5 . . ?
C4C C5 H5 120.3 . . ?
C6 C5 C4C 119.35(17) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.56(17) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.60(16) . . ?
C8 C7 H7 119.7 . . ?
C8A C8B C8A 112.64(16) 7_565 . ?
C8A C8B C9C 103.47(11) . . ?
C8A C8B C9C 103.47(11) 7_565 . ?
C8A C8B C15 115.67(10) 7_565 . ?
C8A C8B C15 115.67(10) . . ?
C15 C8B C9C 103.78(15) . . ?
C4C C8A C8B 111.62(13) . . ?
C8 C8A C4C 120.50(14) . . ?
C8 C8A C8B 127.84(15) . . ?
C7 C8 H8 120.5 . . ?
C8A C8 C7 119.01(16) . . ?
C8A C8 H8 120.5 . . ?
C9B C9A C9B 116.74(17) . 7_565 ?
C9B C9A C9C 103.34(11) 7_565 . ?
C9B C9A C9C 103.34(11) . . ?
C9B C9A C10 113.85(10) 7_565 . ?
C9B C9A C10 113.85(10) . . ?
C10 C9A C9C 103.45(16) . . ?
C1 C9B C4A 119.88(17) . . ?
C1 C9B C9A 128.12(17) . . ?
C4A C9B C9A 111.96(14) . . ?
C4B C9C C4B 109.46(16) 7_565 . ?
C4B C9C C9A 109.47(11) . . ?
C4B C9C C9A 109.47(11) 7_565 . ?
C8B C9C C4B 109.51(10) . 7_565 ?
C8B C9C C4B 109.51(10) . . ?
C8B C9C C9A 109.41(15) . . ?
C11 C10 C9A 128.1(2) . . ?
C11 C10 C15 119.9(2) . . ?
C15 C10 C9A 111.94(18) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.1(2) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(2) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C8B 111.41(17) . . ?
C14 C15 C8B 128.09(19) . . ?
C14 C15 C10 120.50(19) . . ?
C16 C16 C4B 111.77(8) 7_565 . ?
C17 C16 C4B 127.95(15) . . ?
C17 C16 C16 120.23(11) . 7_565 ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.17(18) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.7 . . ?
C18 C18 C17 120.60(12) 7_565 . ?
C18 C18 H18 119.7 7_565 . ?
H19A C19 H19B 107.4 . . ?
C20 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
N1 C19 H19A 108.4 . . ?
N1 C19 H19B 108.4 . . ?
N1 C19 C20 115.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21A H21B 106.7 . . ?
C22 C21A H21A 107.0 . . ?
C22 C21A H21B 107.0 . . ?
N1 C21A H21A 107.0 . . ?
N1 C21A H21B 107.0 . . ?
N1 C21A C22 121.4(5) . . ?
H21C C21B H21D 107.1 . . ?
C22 C21B H21C 107.7 . . ?
C22 C21B H21D 107.7 . . ?
C22 C21B N1 118.6(4) . . ?
N1 C21B H21C 107.7 . . ?
N1 C21B H21D 107.7 . . ?
C21A C22 H22F 109.5 . . ?
C21A C22 H22D 109.5 . . ?
C21A C22 H22E 109.5 . . ?
C21B C22 H22B 109.5 . . ?
C21B C22 H22C 109.5 . . ?
C21B C22 H22A 109.5 . . ?
H22F C22 H22D 109.5 . . ?
H22F C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22B C22 H22A 109.5 . . ?
H22C C22 H22A 109.5 . . ?
C19 N1 C21B 112.4(4) . . ?
C21A N1 C19 116.7(3) . . ?

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
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C1 C9B C4A -0.3(2) . . . . ?
C2 C1 C9B C9A 177.55(16) . . . . ?
C2 C3 C4 C4A 0.7(3) . . . . ?
C4B C4C C5 C6 179.83(18) . . . . ?
C4B C4C C8A C8B 3.42(18) . . . . ?
C4B C4C C8A C8 -178.69(14) . . . . ?
C4B C4A C4 C3 179.48(16) . . . . ?
C4B C4A C9B C1 -179.61(14) . . . . ?
C4B C4A C9B C9A 2.19(18) . . . . ?
C4B C16 C17 C18 -176.50(15) . . . . ?
C4C C4B C4A C4 64.9(2) . . . . ?
C4C C4B C4A C9B -114.83(15) . . . . ?
C4C C4B C9C C4B -117.08(13) . . . 7_565 ?
C4C C4B C9C C8B 2.98(16) . . . . ?
C4C C4B C9C C9A 122.93(14) . . . . ?
C4C C4B C16 C16 109.81(11) . . . 7_565 ?
C4C C4B C16 C17 -72.8(2) . . . . ?
C4C C5 C6 C7 -1.0(3) . . . . ?
C4C C8A C8 C7 -1.1(2) . . . . ?
C4A C4B C4C C5 -72.3(2) . . . . ?
C4A C4B C4C C8A 108.29(15) . . . . ?
C4A C4B C9C C4B 122.20(13) . . . 7_565 ?
C4A C4B C9C C8B -117.73(14) . . . . ?
C4A C4B C9C C9A 2.22(16) . . . . ?
C4A C4B C16 C16 -113.70(11) . . . 7_565 ?
C4A C4B C16 C17 63.7(2) . . . . ?
C4 C4A C9B C1 0.6(2) . . . . ?
C4 C4A C9B C9A -177.55(14) . . . . ?
C5 C4C C8A C8B -176.08(15) . . . . ?
C5 C4C C8A C8 1.8(2) . . . . ?
C5 C6 C7 C8 1.6(3) . . . . ?
C6 C7 C8 C8A -0.6(3) . . . . ?
C8B C8A C8 C7 176.37(16) . . . . ?
C8A C4C C5 C6 -0.7(3) . . . . ?
C8A C8B C8A C4C 109.74(16) 7_565 . . . ?
C8A C8B C8A C8 -67.9(2) 7_565 . . . ?
C8A C8B C9C C4B 118.86(12) . . . 7_565 ?
C8A C8B C9C C4B -118.86(12) 7_565 . . . ?
C8A C8B C9C C4B -1.18(16) . . . . ?
C8A C8B C9C C4B 1.18(16) 7_565 . . 7_565 ?
C8A C8B C9C C9A 121.16(10) 7_565 . . . ?
C8A C8B C9C C9A -121.16(10) . . . . ?
C8A C8B C15 C10 112.58(13) . . . . ?
C8A C8B C15 C10 -112.58(13) 7_565 . . . ?
C8A C8B C15 C14 -67.42(13) . . . . ?
C8A C8B C15 C14 67.42(13) 7_565 . . . ?
C9A C10 C11 C12 180.0 . . . . ?
C9A C10 C15 C8B 0.0 . . . . ?
C9A C10 C15 C14 180.000(0) . . . . ?
C9B C1 C2 C3 0.2(3) . . . . ?
C9B C4A C4 C3 -0.8(3) . . . . ?
C9B C9A C9B C1 68.7(3) 7_565 . . . ?
C9B C9A C9B C4A -113.31(17) 7_565 . . . ?
C9B C9A C9C C4B -1.06(17) . . . . ?
C9B C9A C9C C4B 121.05(12) 7_565 . . . ?
C9B C9A C9C C4B 1.06(17) 7_565 . . 7_565 ?
C9B C9A C9C C4B -121.05(12) . . . 7_565 ?
C9B C9A C9C C8B -118.94(10) 7_565 . . . ?
C9B C9A C9C C8B 118.95(10) . . . . ?
C9B C9A C10 C11 68.58(13) . . . . ?
C9B C9A C10 C11 -68.58(13) 7_565 . . . ?
C9B C9A C10 C15 111.42(13) 7_565 . . . ?
C9B C9A C10 C15 -111.42(13) . . . . ?
C9C C4B C4C C5 175.54(17) . . . . ?
C9C C4B C4C C8A -3.92(17) . . . . ?
C9C C4B C4A C4 177.02(16) . . . . ?
C9C C4B C4A C9B -2.70(16) . . . . ?
C9C C4B C16 C16 -2.39(12) . . . 7_565 ?
C9C C4B C16 C17 174.97(15) . . . . ?
C9C C8B C8A C4C -1.33(17) . . . . ?
C9C C8B C8A C8 -179.02(15) . . . . ?
C9C C8B C15 C10 0.000(0) . . . . ?
C9C C8B C15 C14 180.000(0) . . . . ?
C9C C9A C9B C1 -178.68(16) . . . . ?
C9C C9A C9B C4A -0.66(18) . . . . ?
C9C C9A C10 C11 180.0 . . . . ?
C9C C9A C10 C15 0.000(0) . . . . ?
C10 C9A C9B C1 -67.2(2) . . . . ?
C10 C9A C9B C4A 110.82(17) . . . . ?
C10 C9A C9C C4B 120.01(11) . . . 7_565 ?
C10 C9A C9C C4B -120.01(11) . . . . ?
C10 C9A C9C C8B 0.0 . . . . ?
C10 C11 C12 C13 0.000(0) . . . . ?
C11 C10 C15 C8B 180.0 . . . . ?
C11 C10 C15 C14 0.000(0) . . . . ?
C11 C12 C13 C14 0.000(0) . . . . ?
C12 C13 C14 C15 0.000(0) . . . . ?
C13 C14 C15 C8B 180.000(0) . . . . ?
C13 C14 C15 C10 0.000(0) . . . . ?
C15 C8B C8A C4C -114.09(17) . . . . ?
C15 C8B C8A C8 68.2(2) . . . . ?
C15 C8B C9C C4B 119.98(11) . . . . ?
C15 C8B C9C C4B -119.98(11) . . . 7_565 ?
C15 C8B C9C C9A 0.0 . . . . ?
C15 C10 C11 C12 0.000(0) . . . . ?
C16 C4B C4C C5 63.3(2) . . . . ?
C16 C4B C4C C8A -116.16(15) . . . . ?
C16 C4B C4A C4 -71.7(2) . . . . ?
C16 C4B C4A C9B 108.58(15) . . . . ?
C16 C4B C9C C4B 3.85(19) . . . 7_565 ?
C16 C4B C9C C8B 123.91(13) . . . . ?
C16 C4B C9C C9A -116.14(13) . . . . ?
C16 C16 C17 C18 0.67(19) 7_565 . . . ?
C16 C17 C18 C18 -0.67(19) . . . 7_565 ?
C20 C19 N1 C21A -86.2(4) . . . . ?
C20 C19 N1 C21B -143.2(3) . . . . ?
C22 C21A N1 C19 -65.7(8) . . . . ?
C22 C21B N1 C19 74.8(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kuck11
_database_code_depnum_ccdc_archive 'CCDC 1436522'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;


#=========================================================================



_audit_creation_date             2015-10-22
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        'centrohexaindane '
_chemical_formula_moiety         'C41 H24, C H Cl3'
_chemical_formula_sum            'C42 H25 Cl3'
_chemical_formula_weight         635.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H25 Cl3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.51239(19)
_cell_length_b                   12.4653(2)
_cell_length_c                   14.2625(2)
_cell_angle_alpha                91.3139(14)
_cell_angle_beta                 93.6817(15)
_cell_angle_gamma                101.2353(17)
_cell_volume                     1480.35(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19200
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      72.1070
_cell_measurement_theta_min      3.0850
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 5 0.0492
5 1 0 0.0842
-5 -1 0 0.0842
0 1 -5 0.0492
0 1 0 0.0426
0 -1 0 0.0426

_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.085
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0009 -0.9968 5.0021 -0.1387 0.5302 0.0635
5.0016 1.0018 -0.0006 -0.0952 0.0862 -0.9494
-5.0016 -1.0018 0.0006 0.0952 -0.0862 0.9494
0.0009 0.9968 -5.0021 0.1387 -0.5302 -0.0635
-0.0002 1.0006 -0.0008 -0.1105 -0.0501 -0.0344
0.0002 -1.0006 0.0008 0.1105 0.0501 0.0344

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.978
_diffrn_reflns_theta_min         3.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -47.00   1.00    2.00    --  -38.50-178.00-120.00   62
  2  ω     83.00 110.00   1.00    2.00    --   43.20  57.00  90.00   27
  3  ω     13.00  67.00   1.00    2.00    --   43.20  77.00 -90.00   54
  4  ω      2.00  66.00   1.00    2.00    --   43.20 -99.00  90.00   64
  5  ω     74.00 115.00   1.00    2.00    --   43.20  77.00  30.00   41
  6  ω     13.00  67.00   1.00    2.00    --   43.20  77.00 120.00   54
  7  ω     13.00 115.00   1.00    2.00    --   43.20  77.00-150.00  102
  8  ω     20.00  54.00   1.00    2.00    --   43.20  57.00  90.00   34
  9  ω     19.00  45.00   1.00    2.00    --   43.20  77.00  30.00   26
 10  ω     71.00 112.00   1.00    2.00    --   43.20  77.00 -90.00   41
 11  ω     59.00 127.00   1.00    2.00    --   43.20 178.00 -30.00   68
 12  ω    -26.00  63.00   1.00    2.00    --   43.20 -38.00 120.00   89
 13  ω     79.00 112.00   1.00    2.00    --   43.20  77.00 120.00   33
 14  ω     20.00  52.00   1.00    2.00    --   43.20  57.00-180.00   32
 15  ω     26.00  60.00   1.00    2.00    --   43.20  38.00  60.00   34
 16  ω     17.00  71.00   1.00    2.00    --   43.20  77.00 -30.00   54
 17  ω     72.00  98.00   1.00    2.00    --   43.20  57.00-180.00   26
 18  ω     92.00 122.00   1.00    8.00    --  111.00-125.00   0.00   30
 19  ω     81.00 178.00   1.00    8.00    --  111.00  77.00-180.00   97
 20  ω    132.00 158.00   1.00    8.00    --  111.00  66.00 145.71   26
 21  ω     85.00 122.00   1.00    8.00    --  111.00  61.00 -90.00   37
 22  ω    119.00 145.00   1.00    8.00    --  111.00  77.00 -30.00   26
 23  ω     85.00 114.00   1.00    8.00    --  111.00  61.00 -60.00   29
 24  ω     32.00 109.00   1.00    8.00    --  111.00 -94.00  30.00   77
 25  ω     54.00  80.00   1.00    8.00    --  111.00-125.00-180.00   26
 26  ω     81.00 150.00   1.00    8.00    --  111.00  77.00   0.00   69
 27  ω     81.00 108.00   1.00    8.00    --  111.00  77.00 150.00   27
 28  ω     46.00 136.00   1.00    8.00    --  111.00 -61.00-120.00   90
 29  ω     85.00 130.00   1.00    8.00    --  111.00  66.00 145.71   45
 30  ω     81.00 111.00   1.00    8.00    --  111.00  77.00-150.00   30
 31  ω     83.00 110.00   1.00    8.00    --  111.00  70.00 131.28   27
 32  ω     81.00 110.00   1.00    8.00    --  111.00  77.00-120.00   29
 33  ω     85.00 111.00   1.00    8.00    --  111.00  61.00-120.00   26
 34  ω     86.00 112.00   1.00    8.00    --  111.00  61.00-150.00   26
 35  ω    120.00 172.00   1.00    8.00    --  111.00  77.00  60.00   52
 36  ω    116.00 177.00   1.00    8.00    --  111.00  77.00 -60.00   61
 37  ω     85.00 111.00   1.00    8.00    --  111.00  72.00  88.73   26
 38  ω     81.00 107.00   1.00    8.00    --  111.00  77.00  60.00   26
 39  ω     86.00 145.00   1.00    8.00    --  111.00  61.00-180.00   59
 40  ω     81.00 108.00   1.00    8.00    --  111.00  77.00 -60.00   27
 41  ω    113.00 170.00   1.00    8.00    --  111.00  77.00  30.00   57
 42  ω     81.00 107.00   1.00    8.00    --  111.00  77.00  30.00   26
 43  ω     42.00  96.00   1.00    8.00    --  111.00-125.00-120.00   54
 44  ω     31.00 108.00   1.00    8.00    --  111.00 -94.00-120.00   77
 45  ω     85.00 146.00   1.00    8.00    --  111.00  61.00   0.00   61
 46  ω    123.00 177.00   1.00    8.00    --  111.00  77.00-120.00   54
 47  ω     81.00 162.00   1.00    8.00    --  111.00  77.00 -90.00   81
 48  ω     81.00 107.00   1.00    8.00    --  111.00  77.00 -30.00   26
 49  ω     85.00 120.00   1.00    8.00    --  111.00  61.00  60.00   35
 50  ω     85.00 111.00   1.00    8.00    --  111.00  61.00 -30.00   26
 51  ω    114.00 173.00   1.00    8.00    --  111.00  77.00-150.00   59
 52  ω     51.00 141.00   1.00    8.00    --  111.00 -77.00  60.00   90
 53  ω     94.00 120.00   1.00    8.00    --  111.00-125.00-180.00   26
 54  ω     90.00 116.00   1.00    8.00    --  111.00  45.00 -30.00   26
 55  ω     86.00 113.00   1.00    8.00    --  111.00  61.00 120.00   27
 56  ω    131.00 177.00   1.00    8.00    --  111.00  61.00 120.00   46
 57  ω     82.00 178.00   1.00    8.00    --  111.00  77.00  90.00   96
 58  ω     84.00 119.00   1.00    8.00    --  111.00  65.00  87.90   35
 59  ω     86.00 120.00   1.00    8.00    --  111.00  55.00  36.61   34
 60  ω     86.00 123.00   1.00    8.00    --  111.00  57.00 134.13   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0030892000
_diffrn_orient_matrix_UB_12      -0.1105073000
_diffrn_orient_matrix_UB_13      -0.0497472000
_diffrn_orient_matrix_UB_21      0.0272611000
_diffrn_orient_matrix_UB_22      -0.0500177000
_diffrn_orient_matrix_UB_23      0.0960334000
_diffrn_orient_matrix_UB_31      -0.1829232000
_diffrn_orient_matrix_UB_32      -0.0344075000
_diffrn_orient_matrix_UB_33      0.0058007000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5584
_reflns_number_total             5821
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+1.0036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.03384(16) 0.83505(11) 0.24471(9) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.00202(16) 0.95295(11) 0.24685(9) 0.0142(3) Uani 1 1 d . . . . .
C3 C 0.17004(17) 1.02392(11) 0.25125(9) 0.0154(3) Uani 1 1 d . . . . .
C4 C 0.21177(18) 1.13749(12) 0.25361(10) 0.0191(3) Uani 1 1 d . . . . .
H4 H 0.1328 1.1796 0.2523 0.023 Uiso 1 1 calc R U . . .
C5 C 0.37379(19) 1.18732(12) 0.25802(11) 0.0222(3) Uani 1 1 d . . . . .
H5 H 0.4031 1.2632 0.2593 0.027 Uiso 1 1 calc R U . . .
C6 C 0.49190(18) 1.12419(13) 0.26049(11) 0.0218(3) Uani 1 1 d . . . . .
H6 H 0.5996 1.1584 0.2641 0.026 Uiso 1 1 calc R U . . .
C7 C 0.45064(17) 1.01049(12) 0.25771(10) 0.0180(3) Uani 1 1 d . . . . .
H7 H 0.5299 0.9685 0.2591 0.022 Uiso 1 1 calc R U . . .
C8 C 0.28917(17) 0.96052(11) 0.25281(9) 0.0151(3) Uani 1 1 d . . . . .
C9 C 0.21686(16) 0.83855(11) 0.24821(9) 0.0143(3) Uani 1 1 d . . . . .
C10 C 0.24872(17) 0.77837(11) 0.33700(9) 0.0153(3) Uani 1 1 d . . . . .
C11 C 0.39487(17) 0.75830(12) 0.37465(10) 0.0188(3) Uani 1 1 d . . . . .
H11 H 0.4887 0.7820 0.3447 0.023 Uiso 1 1 calc R U . . .
C12 C 0.39834(18) 0.70229(13) 0.45780(11) 0.0224(3) Uani 1 1 d . . . . .
H12 H 0.4955 0.6889 0.4837 0.027 Uiso 1 1 calc R U . . .
C13 C 0.25878(19) 0.66610(13) 0.50261(10) 0.0217(3) Uani 1 1 d . . . . .
H13 H 0.2630 0.6284 0.5579 0.026 Uiso 1 1 calc R U . . .
C14 C 0.11218(18) 0.68595(12) 0.46514(10) 0.0188(3) Uani 1 1 d . . . . .
H14 H 0.0185 0.6618 0.4951 0.023 Uiso 1 1 calc R U . . .
C15 C 0.10805(16) 0.74254(11) 0.38218(10) 0.0151(3) Uani 1 1 d . . . . .
C16 C -0.03688(16) 0.77455(11) 0.33027(9) 0.0143(3) Uani 1 1 d . . . . .
C17 C -0.11005(16) 0.85960(11) 0.38144(9) 0.0148(3) Uani 1 1 d . . . . .
C18 C -0.19082(17) 0.84803(12) 0.46327(10) 0.0173(3) Uani 1 1 d . . . . .
H18 H -0.2019 0.7831 0.4952 0.021 Uiso 1 1 calc R U . . .
C19 C -0.25507(17) 0.93490(13) 0.49702(10) 0.0193(3) Uani 1 1 d . . . . .
H19 H -0.3117 0.9272 0.5509 0.023 Uiso 1 1 calc R U . . .
C20 C -0.23496(17) 1.03296(12) 0.45053(10) 0.0194(3) Uani 1 1 d . . . . .
H20 H -0.2789 1.0903 0.4733 0.023 Uiso 1 1 calc R U . . .
C21 C -0.14933(17) 1.04592(12) 0.37007(10) 0.0169(3) Uani 1 1 d . . . . .
H21 H -0.1331 1.1123 0.3402 0.020 Uiso 1 1 calc R U . . .
C22 C -0.08846(16) 0.95845(11) 0.33505(9) 0.0147(3) Uani 1 1 d . . . . .
C23 C -0.04686(16) 0.77409(11) 0.15300(9) 0.0144(3) Uani 1 1 d . . . . .
C24 C -0.16517(16) 0.67833(11) 0.18798(10) 0.0160(3) Uani 1 1 d . . . . .
C25 C -0.27236(17) 0.59718(12) 0.13503(11) 0.0192(3) Uani 1 1 d . . . . .
H25 H -0.2745 0.5957 0.0697 0.023 Uiso 1 1 calc R U . . .
C26 C -0.37596(18) 0.51848(12) 0.18076(12) 0.0224(3) Uani 1 1 d . . . . .
H26 H -0.4489 0.4648 0.1457 0.027 Uiso 1 1 calc R U . . .
C27 C -0.37159(18) 0.51923(12) 0.27827(12) 0.0226(3) Uani 1 1 d . . . . .
H27 H -0.4415 0.4661 0.3080 0.027 Uiso 1 1 calc R U . . .
C28 C -0.26321(18) 0.59894(12) 0.33182(11) 0.0196(3) Uani 1 1 d . . . . .
H28 H -0.2595 0.5989 0.3971 0.023 Uiso 1 1 calc R U . . .
C29 C -0.16050(16) 0.67869(11) 0.28629(10) 0.0154(3) Uani 1 1 d . . . . .
C30 C -0.12570(16) 0.85914(11) 0.10349(10) 0.0151(3) Uani 1 1 d . . . . .
C31 C -0.09953(16) 0.95782(11) 0.15575(9) 0.0151(3) Uani 1 1 d . . . . .
C32 C -0.16527(17) 1.04521(12) 0.12319(10) 0.0183(3) Uani 1 1 d . . . . .
H32 H -0.1467 1.1114 0.1575 0.022 Uiso 1 1 calc R U . . .
C33 C -0.25918(18) 1.03191(13) 0.03859(11) 0.0208(3) Uani 1 1 d . . . . .
H33 H -0.3055 1.0891 0.0169 0.025 Uiso 1 1 calc R U . . .
C34 C -0.28423(17) 0.93402(13) -0.01364(10) 0.0208(3) Uani 1 1 d . . . . .
H34 H -0.3469 0.9263 -0.0702 0.025 Uiso 1 1 calc R U . . .
C35 C -0.21648(17) 0.84731(12) 0.01781(10) 0.0184(3) Uani 1 1 d . . . . .
H35 H -0.2316 0.7823 -0.0179 0.022 Uiso 1 1 calc R U . . .
C36 C 0.09254(17) 0.74287(11) 0.10466(10) 0.0157(3) Uani 1 1 d . . . . .
C37 C 0.23910(17) 0.77868(11) 0.15694(9) 0.0151(3) Uani 1 1 d . . . . .
C38 C 0.38070(17) 0.75729(12) 0.12408(10) 0.0175(3) Uani 1 1 d . . . . .
H38 H 0.4783 0.7813 0.1585 0.021 Uiso 1 1 calc R U . . .
C39 C 0.37378(18) 0.69929(12) 0.03872(11) 0.0207(3) Uani 1 1 d . . . . .
H39 H 0.4676 0.6843 0.0161 0.025 Uiso 1 1 calc R U . . .
C40 C 0.22797(19) 0.66349(12) -0.01312(10) 0.0214(3) Uani 1 1 d . . . . .
H40 H 0.2252 0.6247 -0.0699 0.026 Uiso 1 1 calc R U . . .
C41 C 0.08645(18) 0.68531(12) 0.01942(10) 0.0192(3) Uani 1 1 d . . . . .
H41 H -0.0109 0.6617 -0.0154 0.023 Uiso 1 1 calc R U . . .
Cl1 Cl 0.18931(6) 0.48995(4) 0.18736(3) 0.04382(13) Uani 1 1 d . . . . .
Cl2 Cl 0.22997(5) 0.41167(3) 0.37513(3) 0.03107(11) Uani 1 1 d . . . . .
Cl3 Cl -0.07673(5) 0.35020(4) 0.26787(3) 0.03290(11) Uani 1 1 d . . . . .
C42 C 0.0950(2) 0.45471(13) 0.29106(12) 0.0296(4) Uani 1 1 d . . . . .
H42 H 0.0613 0.5195 0.3170 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5454(18) . ?
C1 C9 1.5476(18) . ?
C1 C16 1.5427(18) . ?
C1 C23 1.5478(18) . ?
C2 C3 1.5248(19) . ?
C2 C22 1.5237(19) . ?
C2 C31 1.5228(18) . ?
C3 C4 1.390(2) . ?
C3 C8 1.4013(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(2) . ?
C8 C9 1.5233(19) . ?
C9 C10 1.5228(18) . ?
C9 C37 1.5263(18) . ?
C10 C11 1.393(2) . ?
C10 C15 1.397(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(2) . ?
C15 C16 1.5223(18) . ?
C16 C17 1.5246(18) . ?
C16 C29 1.5230(19) . ?
C17 C18 1.388(2) . ?
C17 C22 1.398(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.3912(19) . ?
C23 C24 1.5202(19) . ?
C23 C30 1.5244(18) . ?
C23 C36 1.5191(19) . ?
C24 C25 1.394(2) . ?
C24 C29 1.400(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(2) . ?
C30 C31 1.396(2) . ?
C30 C35 1.392(2) . ?
C31 C32 1.394(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.400(2) . ?
C36 C41 1.390(2) . ?
C37 C38 1.391(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(2) . ?
C41 H41 0.9300 . ?
Cl1 C42 1.7519(18) . ?
Cl2 C42 1.7714(18) . ?
Cl3 C42 1.7665(19) . ?
C42 H42 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 109.64(11) . . ?
C2 C1 C23 109.31(11) . . ?
C9 C1 C23 109.44(11) . . ?
C16 C1 C2 109.44(11) . . ?
C16 C1 C9 109.49(11) . . ?
C16 C1 C23 109.52(11) . . ?
C3 C2 C1 103.43(11) . . ?
C22 C2 C1 103.58(11) . . ?
C22 C2 C3 115.12(11) . . ?
C31 C2 C1 103.70(11) . . ?
C31 C2 C3 115.05(11) . . ?
C31 C2 C22 113.85(11) . . ?
C4 C3 C2 127.82(13) . . ?
C4 C3 C8 120.40(13) . . ?
C8 C3 C2 111.77(12) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.04(13) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.44(14) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.71(14) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.00(13) . . ?
C8 C7 H7 120.5 . . ?
C3 C8 C9 111.61(12) . . ?
C7 C8 C3 120.40(13) . . ?
C7 C8 C9 127.99(13) . . ?
C8 C9 C1 103.53(10) . . ?
C8 C9 C37 114.74(11) . . ?
C10 C9 C1 103.51(11) . . ?
C10 C9 C8 114.86(11) . . ?
C10 C9 C37 114.49(11) . . ?
C37 C9 C1 103.57(10) . . ?
C11 C10 C9 128.01(13) . . ?
C11 C10 C15 120.34(13) . . ?
C15 C10 C9 111.65(12) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.96(14) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.86(14) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.38(14) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.04(14) . . ?
C15 C14 H14 120.5 . . ?
C10 C15 C16 111.75(12) . . ?
C14 C15 C10 120.42(13) . . ?
C14 C15 C16 127.82(13) . . ?
C15 C16 C1 103.60(11) . . ?
C15 C16 C17 115.35(11) . . ?
C15 C16 C29 114.63(11) . . ?
C17 C16 C1 103.75(11) . . ?
C29 C16 C1 103.67(11) . . ?
C29 C16 C17 113.81(11) . . ?
C18 C17 C16 128.05(13) . . ?
C18 C17 C22 120.46(13) . . ?
C22 C17 C16 111.49(12) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.26(13) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.35(13) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.44(13) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.25(13) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C2 111.74(12) . . ?
C21 C22 C2 128.07(13) . . ?
C21 C22 C17 120.18(13) . . ?
C24 C23 C1 103.46(11) . . ?
C24 C23 C30 114.08(11) . . ?
C30 C23 C1 103.57(10) . . ?
C36 C23 C1 103.56(11) . . ?
C36 C23 C24 114.89(11) . . ?
C36 C23 C30 115.13(11) . . ?
C25 C24 C23 128.19(13) . . ?
C25 C24 C29 119.95(13) . . ?
C29 C24 C23 111.85(12) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.36(14) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.59(14) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.48(14) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.12(14) . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C16 111.51(12) . . ?
C28 C29 C16 128.00(13) . . ?
C28 C29 C24 120.48(13) . . ?
C31 C30 C23 111.71(12) . . ?
C35 C30 C23 127.95(13) . . ?
C35 C30 C31 120.33(13) . . ?
C30 C31 C2 111.71(12) . . ?
C32 C31 C2 127.90(13) . . ?
C32 C31 C30 120.38(13) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 118.97(14) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.60(13) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.57(13) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 120.4 . . ?
C34 C35 C30 119.11(13) . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C23 111.99(12) . . ?
C41 C36 C23 127.51(13) . . ?
C41 C36 C37 120.50(13) . . ?
C36 C37 C9 111.44(12) . . ?
C38 C37 C9 128.19(13) . . ?
C38 C37 C36 120.36(13) . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.87(13) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.74(13) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.44(13) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 119.08(13) . . ?
C36 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
Cl1 C42 Cl2 110.46(10) . . ?
Cl1 C42 Cl3 110.62(10) . . ?
Cl1 C42 H42 108.6 . . ?
Cl2 C42 H42 108.6 . . ?
Cl3 C42 Cl2 109.99(9) . . ?
Cl3 C42 H42 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 179.32(13) . . . . ?
C1 C2 C3 C8 -0.63(15) . . . . ?
C1 C2 C22 C17 0.12(14) . . . . ?
C1 C2 C22 C21 -178.77(13) . . . . ?
C1 C2 C31 C30 -0.83(15) . . . . ?
C1 C2 C31 C32 178.33(13) . . . . ?
C1 C9 C10 C11 -179.37(13) . . . . ?
C1 C9 C10 C15 0.06(15) . . . . ?
C1 C9 C37 C36 -0.22(15) . . . . ?
C1 C9 C37 C38 -179.60(13) . . . . ?
C1 C16 C17 C18 179.53(13) . . . . ?
C1 C16 C17 C22 -0.02(14) . . . . ?
C1 C16 C29 C24 0.65(14) . . . . ?
C1 C16 C29 C28 -178.10(13) . . . . ?
C1 C23 C24 C25 178.89(13) . . . . ?
C1 C23 C24 C29 0.13(14) . . . . ?
C1 C23 C30 C31 -0.22(15) . . . . ?
C1 C23 C30 C35 -179.31(13) . . . . ?
C1 C23 C36 C37 -0.26(15) . . . . ?
C1 C23 C36 C41 179.29(14) . . . . ?
C2 C1 C9 C8 0.23(14) . . . . ?
C2 C1 C9 C10 120.40(11) . . . . ?
C2 C1 C9 C37 -119.83(11) . . . . ?
C2 C1 C16 C15 -120.75(11) . . . . ?
C2 C1 C16 C17 0.09(14) . . . . ?
C2 C1 C16 C29 119.25(11) . . . . ?
C2 C1 C23 C24 -119.61(11) . . . . ?
C2 C1 C23 C30 -0.31(14) . . . . ?
C2 C1 C23 C36 120.20(11) . . . . ?
C2 C3 C4 C5 179.73(13) . . . . ?
C2 C3 C8 C7 -179.38(12) . . . . ?
C2 C3 C8 C9 0.83(16) . . . . ?
C2 C31 C32 C33 -178.14(13) . . . . ?
C3 C2 C22 C17 -112.04(13) . . . . ?
C3 C2 C22 C21 69.06(18) . . . . ?
C3 C2 C31 C30 111.38(13) . . . . ?
C3 C2 C31 C32 -69.47(18) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C3 C8 C9 C1 -0.65(14) . . . . ?
C3 C8 C9 C10 -112.75(13) . . . . ?
C3 C8 C9 C37 111.48(13) . . . . ?
C4 C3 C8 C7 0.7(2) . . . . ?
C4 C3 C8 C9 -179.13(12) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C5 C6 C7 C8 -0.3(2) . . . . ?
C6 C7 C8 C3 -0.4(2) . . . . ?
C6 C7 C8 C9 179.39(13) . . . . ?
C7 C8 C9 C1 179.59(13) . . . . ?
C7 C8 C9 C10 67.48(18) . . . . ?
C7 C8 C9 C37 -68.29(18) . . . . ?
C8 C3 C4 C5 -0.3(2) . . . . ?
C8 C9 C10 C11 -67.25(18) . . . . ?
C8 C9 C10 C15 112.18(13) . . . . ?
C8 C9 C37 C36 -112.32(13) . . . . ?
C8 C9 C37 C38 68.30(18) . . . . ?
C9 C1 C2 C3 0.21(14) . . . . ?
C9 C1 C2 C22 -120.23(11) . . . . ?
C9 C1 C2 C31 120.63(11) . . . . ?
C9 C1 C16 C15 -0.55(13) . . . . ?
C9 C1 C16 C17 120.29(11) . . . . ?
C9 C1 C16 C29 -120.55(11) . . . . ?
C9 C1 C23 C24 120.31(11) . . . . ?
C9 C1 C23 C30 -120.39(11) . . . . ?
C9 C1 C23 C36 0.11(14) . . . . ?
C9 C10 C11 C12 179.30(14) . . . . ?
C9 C10 C15 C14 -179.76(12) . . . . ?
C9 C10 C15 C16 -0.43(16) . . . . ?
C9 C37 C38 C39 179.00(13) . . . . ?
C10 C9 C37 C36 111.74(13) . . . . ?
C10 C9 C37 C38 -67.64(18) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C10 C15 C16 C1 0.60(14) . . . . ?
C10 C15 C16 C17 -112.05(13) . . . . ?
C10 C15 C16 C29 112.83(13) . . . . ?
C11 C10 C15 C14 -0.3(2) . . . . ?
C11 C10 C15 C16 179.05(12) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C14 C15 C10 0.3(2) . . . . ?
C13 C14 C15 C16 -178.90(13) . . . . ?
C14 C15 C16 C1 179.87(13) . . . . ?
C14 C15 C16 C17 67.21(18) . . . . ?
C14 C15 C16 C29 -67.91(18) . . . . ?
C15 C10 C11 C12 -0.1(2) . . . . ?
C15 C16 C17 C18 -67.91(18) . . . . ?
C15 C16 C17 C22 112.55(13) . . . . ?
C15 C16 C29 C24 -111.53(13) . . . . ?
C15 C16 C29 C28 69.71(18) . . . . ?
C16 C1 C2 C3 120.31(11) . . . . ?
C16 C1 C2 C22 -0.13(14) . . . . ?
C16 C1 C2 C31 -119.27(11) . . . . ?
C16 C1 C9 C8 -119.84(11) . . . . ?
C16 C1 C9 C10 0.32(13) . . . . ?
C16 C1 C9 C37 120.09(11) . . . . ?
C16 C1 C23 C24 0.28(13) . . . . ?
C16 C1 C23 C30 119.58(11) . . . . ?
C16 C1 C23 C36 -119.91(11) . . . . ?
C16 C17 C18 C19 -177.33(13) . . . . ?
C16 C17 C22 C2 -0.07(16) . . . . ?
C16 C17 C22 C21 178.93(12) . . . . ?
C17 C16 C29 C24 112.65(13) . . . . ?
C17 C16 C29 C28 -66.10(18) . . . . ?
C17 C18 C19 C20 -1.6(2) . . . . ?
C18 C17 C22 C2 -179.65(12) . . . . ?
C18 C17 C22 C21 -0.7(2) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
C19 C20 C21 C22 2.0(2) . . . . ?
C20 C21 C22 C2 177.37(13) . . . . ?
C20 C21 C22 C17 -1.4(2) . . . . ?
C22 C2 C3 C4 -68.43(18) . . . . ?
C22 C2 C3 C8 111.61(13) . . . . ?
C22 C2 C31 C30 -112.66(13) . . . . ?
C22 C2 C31 C32 66.49(18) . . . . ?
C22 C17 C18 C19 2.2(2) . . . . ?
C23 C1 C2 C3 -119.75(11) . . . . ?
C23 C1 C2 C22 119.81(11) . . . . ?
C23 C1 C2 C31 0.67(14) . . . . ?
C23 C1 C9 C8 120.11(11) . . . . ?
C23 C1 C9 C10 -119.72(11) . . . . ?
C23 C1 C9 C37 0.05(14) . . . . ?
C23 C1 C16 C15 119.45(11) . . . . ?
C23 C1 C16 C17 -119.71(11) . . . . ?
C23 C1 C16 C29 -0.55(13) . . . . ?
C23 C24 C25 C26 -177.41(13) . . . . ?
C23 C24 C29 C16 -0.51(16) . . . . ?
C23 C24 C29 C28 178.35(12) . . . . ?
C23 C30 C31 C2 0.68(16) . . . . ?
C23 C30 C31 C32 -178.54(12) . . . . ?
C23 C30 C35 C34 177.28(13) . . . . ?
C23 C36 C37 C9 0.31(16) . . . . ?
C23 C36 C37 C38 179.74(12) . . . . ?
C23 C36 C41 C40 -179.35(13) . . . . ?
C24 C23 C30 C31 111.51(13) . . . . ?
C24 C23 C30 C35 -67.59(18) . . . . ?
C24 C23 C36 C37 -112.34(13) . . . . ?
C24 C23 C36 C41 67.21(18) . . . . ?
C24 C25 C26 C27 -1.0(2) . . . . ?
C25 C24 C29 C16 -179.38(12) . . . . ?
C25 C24 C29 C28 -0.5(2) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C26 C27 C28 C29 0.7(2) . . . . ?
C27 C28 C29 C16 178.17(13) . . . . ?
C27 C28 C29 C24 -0.5(2) . . . . ?
C29 C16 C17 C18 67.57(18) . . . . ?
C29 C16 C17 C22 -111.97(13) . . . . ?
C29 C24 C25 C26 1.3(2) . . . . ?
C30 C23 C24 C25 67.10(18) . . . . ?
C30 C23 C24 C29 -111.66(13) . . . . ?
C30 C23 C36 C37 112.06(13) . . . . ?
C30 C23 C36 C41 -68.39(19) . . . . ?
C30 C31 C32 C33 0.9(2) . . . . ?
C31 C2 C3 C4 66.97(18) . . . . ?
C31 C2 C3 C8 -112.99(13) . . . . ?
C31 C2 C22 C17 112.03(13) . . . . ?
C31 C2 C22 C21 -66.87(18) . . . . ?
C31 C30 C35 C34 -1.7(2) . . . . ?
C31 C32 C33 C34 -1.4(2) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C33 C34 C35 C30 1.3(2) . . . . ?
C35 C30 C31 C2 179.85(12) . . . . ?
C35 C30 C31 C32 0.6(2) . . . . ?
C36 C23 C24 C25 -68.97(18) . . . . ?
C36 C23 C24 C29 112.28(13) . . . . ?
C36 C23 C30 C31 -112.53(13) . . . . ?
C36 C23 C30 C35 68.37(18) . . . . ?
C36 C37 C38 C39 -0.3(2) . . . . ?
C37 C9 C10 C11 68.63(18) . . . . ?
C37 C9 C10 C15 -111.94(13) . . . . ?
C37 C36 C41 C40 0.2(2) . . . . ?
C37 C38 C39 C40 0.2(2) . . . . ?
C38 C39 C40 C41 0.2(2) . . . . ?
C39 C40 C41 C36 -0.3(2) . . . . ?
C41 C36 C37 C9 -179.28(12) . . . . ?
C41 C36 C37 C38 0.2(2) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.816
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_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_kuck01
_database_code_depnum_ccdc_archive 'CCDC 1436523'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;


#=========================================================================



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
  
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H24, 0.5 (C8 H10)'
_chemical_formula_sum            'C45 H29'
_chemical_formula_weight         569.68

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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                   8.42000(10)
_cell_length_b                   14.3840(2)
_cell_length_c                   24.1070(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5300(9)
_cell_angle_gamma                90.00
_cell_volume                     2918.64(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6914
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       fragment
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9855
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_process_details   'Denzo and Scalepak (Otwinowski & Minor, 1997)'

_exptl_special_details           
; 
  
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59085
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6664
_reflns_number_gt                5184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD '
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0649P)²+0.9887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6664
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.06530(16) 0.46723(10) 0.16714(6) 0.0178(3) Uani 1 1 d . . .
C2 C 0.00890(16) 0.38613(10) 0.12964(6) 0.0182(3) Uani 1 1 d . . .
C3 C -0.09222(16) 0.43362(10) 0.08472(6) 0.0196(3) Uani 1 1 d . . .
C4 C -0.17644(17) 0.39256(11) 0.04076(6) 0.0228(3) Uani 1 1 d . . .
H4 H -0.1705 0.3274 0.0348 0.027 Uiso 1 1 calc R . .
C5 C -0.26958(17) 0.44821(12) 0.00562(6) 0.0247(3) Uani 1 1 d . . .
H5 H -0.3293 0.4206 -0.0240 0.030 Uiso 1 1 calc R . .
C6 C -0.27585(18) 0.54353(12) 0.01355(6) 0.0250(3) Uani 1 1 d . . .
H6 H -0.3399 0.5808 -0.0107 0.030 Uiso 1 1 calc R . .
C7 C -0.18915(17) 0.58511(11) 0.05669(6) 0.0224(3) Uani 1 1 d . . .
H7 H -0.1921 0.6506 0.0616 0.027 Uiso 1 1 calc R . .
C8 C -0.09814(16) 0.52984(10) 0.09253(6) 0.0193(3) Uani 1 1 d . . .
C9 C 0.00091(16) 0.55992(10) 0.14325(6) 0.0182(3) Uani 1 1 d . . .
C10 C 0.15087(16) 0.61408(10) 0.13047(6) 0.0195(3) Uani 1 1 d . . .
C11 C 0.16199(18) 0.70215(11) 0.10711(6) 0.0235(3) Uani 1 1 d . . .
H11 H 0.0687 0.7357 0.0967 0.028 Uiso 1 1 calc R . .
C12 C 0.31143(19) 0.74048(11) 0.09923(6) 0.0264(3) Uani 1 1 d . . .
H12 H 0.3201 0.8010 0.0838 0.032 Uiso 1 1 calc R . .
C13 C 0.44809(18) 0.69110(11) 0.11371(6) 0.0243(3) Uani 1 1 d . . .
H13 H 0.5493 0.7181 0.1080 0.029 Uiso 1 1 calc R . .
C14 C 0.43815(17) 0.60226(11) 0.13658(6) 0.0213(3) Uani 1 1 d . . .
H14 H 0.5317 0.5683 0.1461 0.026 Uiso 1 1 calc R . .
C15 C 0.28872(17) 0.56434(10) 0.14513(6) 0.0192(3) Uani 1 1 d . . .
C16 C 0.24909(16) 0.46969(10) 0.16988(6) 0.0183(3) Uani 1 1 d . . .
C17 C 0.28968(17) 0.45828(10) 0.23161(6) 0.0190(3) Uani 1 1 d . . .
C18 C 0.43923(17) 0.45616(10) 0.25765(6) 0.0222(3) Uani 1 1 d . . .
H18 H 0.5323 0.4647 0.2368 0.027 Uiso 1 1 calc R . .
C19 C 0.45023(18) 0.44130(11) 0.31468(6) 0.0250(3) Uani 1 1 d . . .
H19 H 0.5516 0.4398 0.3329 0.030 Uiso 1 1 calc R . .
C20 C 0.31406(18) 0.42862(11) 0.34523(6) 0.0250(3) Uani 1 1 d . . .
H20 H 0.3233 0.4177 0.3840 0.030 Uiso 1 1 calc R . .
C21 C 0.16461(18) 0.43180(10) 0.31940(6) 0.0222(3) Uani 1 1 d . . .
H21 H 0.0717 0.4239 0.3404 0.027 Uiso 1 1 calc R . .
C22 C 0.15258(17) 0.44659(10) 0.26251(6) 0.0196(3) Uani 1 1 d . . .
C23 C 0.00182(16) 0.45320(10) 0.22636(6) 0.0181(3) Uani 1 1 d . . .
C24 C -0.09441(16) 0.36382(10) 0.22137(6) 0.0195(3) Uani 1 1 d . . .
C25 C -0.18406(17) 0.32052(10) 0.26158(6) 0.0221(3) Uani 1 1 d . . .
H25 H -0.1907 0.3469 0.2976 0.027 Uiso 1 1 calc R . .
C26 C -0.26385(17) 0.23830(11) 0.24873(6) 0.0249(3) Uani 1 1 d . . .
H26 H -0.3270 0.2092 0.2758 0.030 Uiso 1 1 calc R . .
C27 C -0.25185(18) 0.19842(11) 0.19653(6) 0.0248(3) Uani 1 1 d . . .
H27 H -0.3045 0.1414 0.1884 0.030 Uiso 1 1 calc R . .
C28 C -0.16298(17) 0.24175(10) 0.15610(6) 0.0224(3) Uani 1 1 d . . .
H28 H -0.1545 0.2145 0.1204 0.027 Uiso 1 1 calc R . .
C29 C -0.08696(16) 0.32493(10) 0.16832(6) 0.0191(3) Uani 1 1 d . . .
C30 C 0.16278(16) 0.34218(10) 0.11072(6) 0.0194(3) Uani 1 1 d . . .
C31 C 0.17965(17) 0.26674(11) 0.07518(6) 0.0231(3) Uani 1 1 d . . .
H31 H 0.0889 0.2367 0.0593 0.028 Uiso 1 1 calc R . .
C32 C 0.33181(18) 0.23623(11) 0.06343(6) 0.0262(3) Uani 1 1 d . . .
H32 H 0.3452 0.1850 0.0391 0.031 Uiso 1 1 calc R . .
C33 C 0.46446(18) 0.28007(11) 0.08697(6) 0.0252(3) Uani 1 1 d . . .
H33 H 0.5676 0.2580 0.0788 0.030 Uiso 1 1 calc R . .
C34 C 0.44806(17) 0.35567(10) 0.12223(6) 0.0221(3) Uani 1 1 d . . .
H34 H 0.5391 0.3855 0.1381 0.027 Uiso 1 1 calc R . .
C35 C 0.29622(16) 0.38700(10) 0.13387(6) 0.0194(3) Uani 1 1 d . . .
C36 C -0.09556(16) 0.60001(10) 0.19039(6) 0.0191(3) Uani 1 1 d . . .
C37 C -0.17756(17) 0.68362(10) 0.19158(6) 0.0219(3) Uani 1 1 d . . .
H37 H -0.1766 0.7244 0.1606 0.026 Uiso 1 1 calc R . .
C38 C -0.26138(18) 0.70717(11) 0.23871(6) 0.0252(3) Uani 1 1 d . . .
H38 H -0.3195 0.7638 0.2395 0.030 Uiso 1 1 calc R . .
C39 C -0.26060(17) 0.64873(11) 0.28444(6) 0.0247(3) Uani 1 1 d . . .
H39 H -0.3174 0.6656 0.3164 0.030 Uiso 1 1 calc R . .
C40 C -0.17684(17) 0.56534(11) 0.28356(6) 0.0226(3) Uani 1 1 d . . .
H40 H -0.1754 0.5255 0.3150 0.027 Uiso 1 1 calc R . .
C41 C -0.09519(16) 0.54062(10) 0.23628(6) 0.0194(3) Uani 1 1 d . . .
C42 C 0.1257(4) 0.50204(14) 0.54048(12) 0.0733(9) Uani 1 1 d . . .
H42 H 0.2078 0.5025 0.5683 0.088 Uiso 1 1 calc R . .
C43 C 0.1501(4) 0.53925(15) 0.48814(12) 0.0637(7) Uani 1 1 d . . .
C44 C 0.0259(4) 0.53666(14) 0.44888(12) 0.0677(8) Uani 1 1 d . . .
H44 H 0.0434 0.5620 0.4132 0.081 Uiso 1 1 calc R . .
C45 C 0.3109(4) 0.5823(2) 0.47677(12) 0.0799(9) Uani 1 1 d . . .
H45A H 0.3365 0.5724 0.4378 0.120 Uiso 1 1 calc R . .
H45B H 0.3926 0.5530 0.5007 0.120 Uiso 1 1 calc R . .
H45C H 0.3074 0.6491 0.4845 0.120 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5430(19) . ?
C1 C9 1.545(2) . ?
C1 C16 1.5475(19) . ?
C1 C23 1.5509(18) . ?
C2 C3 1.522(2) . ?
C2 C30 1.5224(19) . ?
C2 C29 1.5283(19) . ?
C3 C4 1.391(2) . ?
C3 C8 1.398(2) . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.5243(19) . ?
C9 C10 1.5221(19) . ?
C9 C36 1.5273(19) . ?
C10 C11 1.390(2) . ?
C10 C15 1.401(2) . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.527(2) . ?
C16 C17 1.527(2) . ?
C16 C35 1.531(2) . ?
C17 C18 1.392(2) . ?
C17 C22 1.401(2) . ?
C18 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.5234(19) . ?
C23 C41 1.522(2) . ?
C23 C24 1.523(2) . ?
C24 C25 1.392(2) . ?
C24 C29 1.399(2) . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C30 C31 1.392(2) . ?
C30 C35 1.399(2) . ?
C31 C32 1.391(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(2) . ?
C34 H34 0.9500 . ?
C36 C37 1.387(2) . ?
C36 C41 1.398(2) . ?
C37 C38 1.395(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(2) . ?
C40 H40 0.9500 . ?
C42 C43 1.391(4) . ?
C42 C44 1.422(4) 3_566 ?
C42 H42 0.9500 . ?
C43 C44 1.392(4) . ?
C43 C45 1.521(4) . ?
C44 C42 1.422(4) 3_566 ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 109.56(11) . . ?
C2 C1 C16 109.52(11) . . ?
C9 C1 C16 109.68(11) . . ?
C2 C1 C23 109.43(11) . . ?
C9 C1 C23 109.22(11) . . ?
C16 C1 C23 109.42(11) . . ?
C3 C2 C30 115.96(11) . . ?
C3 C2 C29 113.47(11) . . ?
C30 C2 C29 114.28(12) . . ?
C3 C2 C1 103.60(11) . . ?
C30 C2 C1 103.79(11) . . ?
C29 C2 C1 103.73(11) . . ?
C4 C3 C8 120.25(13) . . ?
C4 C3 C2 128.01(14) . . ?
C8 C3 C2 111.71(12) . . ?
C3 C4 C5 119.14(14) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.53(14) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.52(14) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 119.28(14) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C3 120.25(13) . . ?
C7 C8 C9 128.11(13) . . ?
C3 C8 C9 111.62(12) . . ?
C10 C9 C8 114.96(11) . . ?
C10 C9 C36 114.70(12) . . ?
C8 C9 C36 114.43(11) . . ?
C10 C9 C1 103.44(11) . . ?
C8 C9 C1 103.48(11) . . ?
C36 C9 C1 103.70(11) . . ?
C11 C10 C15 120.21(13) . . ?
C11 C10 C9 127.84(13) . . ?
C15 C10 C9 111.95(12) . . ?
C10 C11 C12 119.16(14) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.62(14) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.64(14) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 118.78(14) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C10 120.58(14) . . ?
C14 C15 C16 127.97(13) . . ?
C10 C15 C16 111.45(12) . . ?
C17 C16 C15 115.54(11) . . ?
C17 C16 C35 114.48(11) . . ?
C15 C16 C35 114.11(11) . . ?
C17 C16 C1 103.70(11) . . ?
C15 C16 C1 103.44(11) . . ?
C35 C16 C1 103.42(11) . . ?
C18 C17 C22 120.40(13) . . ?
C18 C17 C16 128.17(13) . . ?
C22 C17 C16 111.41(12) . . ?
C19 C18 C17 118.96(14) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 120.59(14) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.51(14) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.26(14) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C17 120.27(13) . . ?
C21 C22 C23 127.74(13) . . ?
C17 C22 C23 111.98(12) . . ?
C41 C23 C24 115.05(11) . . ?
C41 C23 C22 113.84(12) . . ?
C24 C23 C22 115.21(12) . . ?
C41 C23 C1 103.70(11) . . ?
C24 C23 C1 103.47(11) . . ?
C22 C23 C1 103.43(11) . . ?
C25 C24 C29 119.76(13) . . ?
C25 C24 C23 128.33(13) . . ?
C29 C24 C23 111.91(12) . . ?
C26 C25 C24 119.54(14) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 120.43(14) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.19(14) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.48(14) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C24 120.54(13) . . ?
C28 C29 C2 128.07(13) . . ?
C24 C29 C2 111.39(12) . . ?
C31 C30 C35 120.71(13) . . ?
C31 C30 C2 127.56(13) . . ?
C35 C30 C2 111.73(12) . . ?
C32 C31 C30 118.76(14) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C33 C32 C31 120.54(14) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.85(14) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 118.94(14) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C30 120.19(13) . . ?
C34 C35 C16 128.29(13) . . ?
C30 C35 C16 111.51(12) . . ?
C37 C36 C41 120.27(13) . . ?
C37 C36 C9 128.12(13) . . ?
C41 C36 C9 111.60(12) . . ?
C36 C37 C38 119.34(14) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 120.57(14) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.14(13) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 119.59(14) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C36 120.07(13) . . ?
C40 C41 C23 128.19(13) . . ?
C36 C41 C23 111.74(12) . . ?
C43 C42 C44 118.0(3) . 3_566 ?
C43 C42 H42 121.0 . . ?
C44 C42 H42 121.0 3_566 . ?
C42 C43 C44 118.7(3) . . ?
C42 C43 C45 118.3(3) . . ?
C44 C43 C45 123.0(2) . . ?
C43 C44 C42 123.3(2) . 3_566 ?
C43 C44 H44 118.3 . . ?
C42 C44 H44 118.3 3_566 . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.051
