# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_20201126-t1-rac
_database_code_depnum_ccdc_archive 'CCDC 2297220'
loop_
_audit_author_name
_audit_author_address
'Ryo Inoue'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32'
_chemical_formula_sum            'C40 H32'
_chemical_formula_weight         512.65
_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'

_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      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                   12.8595(8)
_cell_length_b                   13.7903(8)
_cell_length_c                   17.4417(11)
_cell_angle_alpha                91.863(5)
_cell_angle_beta                 108.767(5)
_cell_angle_gamma                103.412(5)
_cell_volume                     2829.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6547
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1310
_cell_measurement_theta_min      1.7760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method MeOH/CHCl3
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.2018
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27692
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.192
_diffrn_reflns_theta_min         1.730
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    5.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    5.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0215981000
_diffrn_orient_matrix_UB_12      -0.0126571000
_diffrn_orient_matrix_UB_13      0.0320175000
_diffrn_orient_matrix_UB_21      0.0368738000
_diffrn_orient_matrix_UB_22      0.0447464000
_diffrn_orient_matrix_UB_23      0.0242899000
_diffrn_orient_matrix_UB_31      -0.0424943000
_diffrn_orient_matrix_UB_32      0.0259202000
_diffrn_orient_matrix_UB_33      -0.0159659000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6360
_reflns_number_total             15546
_reflns_odcompleteness_completeness 84.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         15546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2189
_refine_ls_R_factor_gt           0.0798
_refine_ls_restrained_S_all      0.961
_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)+(0.0336P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C01A(H01F,H01J), C01R(H01A,H01B), C01S(H01D,H01E), C022(H02A,
 H02B), C024(H02E,H02F), C026(H02C,H02D), C028(H02G,H02H)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M),
 C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V),
 C00W(H00W), C00Z(H00Z), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01B(H01K), C01C(H01C),
 C01D(H01Q), C01E(H01R), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01S),
 C01K(H01T), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01U), C01T(H01V), C01V(H01W), C01W(H01X), C01X(H01Y), C01Y(H01Z),
 C01Z(H01), C020(H020), C021(H021), C023(H023), C025(H025), C027(H027)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
C001 C 0.8342(2) 0.94382(17) 0.59189(15) 0.0223(6) Uani 1 1 d . . . . .
C002 C 0.9124(2) 0.96206(17) 0.67775(15) 0.0224(6) Uani 1 1 d . . . . .
C003 C 0.9526(2) 0.74353(17) 0.76239(15) 0.0231(6) Uani 1 1 d . . . . .
C004 C 1.0419(2) 0.76193(17) 0.83764(15) 0.0228(6) Uani 1 1 d . . . . .
C005 C 0.6796(2) 0.99960(18) 0.62929(15) 0.0222(6) Uani 1 1 d . . . . .
C006 C 0.3305(2) 0.55515(18) 0.62474(14) 0.0237(6) Uani 1 1 d . . . . .
C007 C 0.4676(2) 0.75638(18) 0.99028(15) 0.0242(6) Uani 1 1 d . . . . .
C008 C 0.2987(2) 0.61423(18) 0.67617(14) 0.0222(6) Uani 1 1 d . . . . .
C009 C 0.9223(2) 0.55314(18) 0.85723(15) 0.0238(6) Uani 1 1 d . . . . .
C00A C 1.1057(2) 1.03038(17) 0.77235(16) 0.0258(7) Uani 1 1 d . . . . .
C00B C 0.7256(2) 0.96173(17) 0.56883(15) 0.0227(6) Uani 1 1 d . . . . .
C00C C 0.4049(2) 0.66175(18) 0.94637(15) 0.0237(6) Uani 1 1 d . . . . .
C00D C 0.8702(2) 0.90833(18) 0.53068(15) 0.0285(7) Uani 1 1 d . . . . .
H00D H 0.943189 0.895560 0.545420 0.034 Uiso 1 1 calc R U . . .
C00E C 1.0225(2) 0.73535(18) 0.91553(15) 0.0238(6) Uani 1 1 d . . . . .
C00F C 0.4759(2) 0.66151(18) 0.82600(15) 0.0248(6) Uani 1 1 d . . . . .
C00G C 0.9545(2) 0.95249(18) 0.82021(16) 0.0279(7) Uani 1 1 d . . . . .
H00G H 0.929024 0.936992 0.864856 0.033 Uiso 1 1 calc R U . . .
C00H C 0.6580(2) 0.94475(17) 0.48668(15) 0.0276(7) Uani 1 1 d . . . . .
H00H H 0.584372 0.956273 0.471059 0.033 Uiso 1 1 calc R U . . .
C00I C 0.3550(2) 0.72587(17) 0.69981(14) 0.0268(7) Uani 1 1 d . . . . .
H00A H 0.295488 0.763045 0.689489 0.032 Uiso 1 1 calc R U . . .
H00B H 0.401359 0.748982 0.665106 0.032 Uiso 1 1 calc R U . . .
C00J C 1.0631(2) 0.80910(19) 0.98250(16) 0.0281(7) Uani 1 1 d . . . . .
H00J H 1.100844 0.874966 0.976845 0.034 Uiso 1 1 calc R U . . .
C00K C 1.0649(3) 1.00805(18) 0.83564(16) 0.0288(7) Uani 1 1 d . . . . .
H00K H 1.113099 1.031121 0.890281 0.035 Uiso 1 1 calc R U . . .
C00L C 0.4430(2) 0.61174(18) 0.88689(15) 0.0265(7) Uani 1 1 d . . . . .
C00M C 0.7369(2) 1.08913(18) 0.68034(16) 0.0296(7) Uani 1 1 d . . . . .
H00M H 0.807948 1.126149 0.678357 0.036 Uiso 1 1 calc R U . . .
C00N C 1.1499(2) 0.81719(17) 0.84185(17) 0.0279(7) Uani 1 1 d . . . . .
H00N H 1.209926 0.830766 0.892863 0.033 Uiso 1 1 calc R U . . .
C00O C 0.5743(2) 0.81362(19) 0.97936(15) 0.0269(7) Uani 1 1 d . . . . .
C00P C 0.9826(3) 0.75908(18) 0.69279(16) 0.0293(7) Uani 1 1 d . . . . .
H00P H 0.927972 0.732289 0.640710 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.9665(2) 0.63811(18) 0.92428(15) 0.0239(6) Uani 1 1 d . . . . .
C00R C 0.9884(2) 0.53180(18) 0.81318(15) 0.0280(7) Uani 1 1 d . . . . .
H00R H 1.064235 0.571351 0.826183 0.034 Uiso 1 1 calc R U . . .
C00S C 1.0249(2) 1.01578(17) 0.69438(16) 0.0267(7) Uani 1 1 d . . . . .
H00S H 1.047182 1.043382 0.651169 0.032 Uiso 1 1 calc R U . . .
C00T C 0.9529(2) 0.61955(19) 0.99986(16) 0.0304(7) Uani 1 1 d . . . . .
H00T H 0.913829 0.554375 1.005972 0.036 Uiso 1 1 calc R U . . .
C00U C 0.3499(2) 0.66341(18) 0.51279(16) 0.0274(7) Uani 1 1 d . . . . .
C00V C 0.8017(3) 0.89164(18) 0.44961(16) 0.0301(7) Uani 1 1 d . . . . .
H00V H 0.827221 0.866680 0.409395 0.036 Uiso 1 1 calc R U . . .
C00W C 0.2253(2) 0.46497(19) 0.73084(15) 0.0311(7) Uani 1 1 d . . . . .
H00W H 0.181789 0.433311 0.762212 0.037 Uiso 1 1 calc R U . . .
C00X C 0.3928(2) 0.60112(18) 0.57102(15) 0.0265(7) Uani 1 1 d . . . . .
C00Y C 0.8799(2) 0.91864(18) 0.74166(15) 0.0241(6) Uani 1 1 d . . . . .
C00Z C 0.2360(2) 0.56572(19) 0.72186(15) 0.0272(7) Uani 1 1 d . . . . .
H00Z H 0.199666 0.602477 0.747430 0.033 Uiso 1 1 calc R U . . .
C010 C 0.2358(3) 0.68154(19) 0.49557(15) 0.0275(7) Uani 1 1 d . . . . .
C011 C 0.3292(2) 0.7499(2) 1.05846(16) 0.0316(7) Uani 1 1 d . . . . .
H011 H 0.304149 0.779931 1.096716 0.038 Uiso 1 1 calc R U . . .
C012 C 0.5767(2) 0.94691(19) 0.63407(15) 0.0282(7) Uani 1 1 d . . . . .
H012 H 0.536711 0.885799 0.599663 0.034 Uiso 1 1 calc R U . . .
C013 C 1.1722(2) 0.85294(19) 0.77341(17) 0.0293(7) Uani 1 1 d . . . . .
C014 C 0.4282(2) 0.7986(2) 1.04555(15) 0.0300(7) Uani 1 1 d . . . . .
H014 H 0.470210 0.862351 1.075140 0.036 Uiso 1 1 calc R U . . .
C015 C 1.0502(2) 0.78957(19) 1.05677(16) 0.0319(7) Uani 1 1 d . . . . .
H015 H 1.078979 0.841212 1.101217 0.038 Uiso 1 1 calc R U . . .
C016 C 0.3054(2) 0.6142(2) 0.96071(16) 0.0307(7) Uani 1 1 d . . . . .
H016 H 0.262783 0.550115 0.931928 0.037 Uiso 1 1 calc R U . . .
C017 C 0.5849(2) 0.91266(19) 0.96201(15) 0.0300(7) Uani 1 1 d . . . . .
H017 H 0.525680 0.943778 0.960236 0.036 Uiso 1 1 calc R U . . .
C018 C 0.5316(2) 0.6158(2) 0.78528(16) 0.0327(7) Uani 1 1 d . . . . .
H018 H 0.572259 0.654118 0.754849 0.039 Uiso 1 1 calc R U . . .
C019 C 0.9457(3) 0.45366(19) 0.75046(16) 0.0330(7) Uani 1 1 d . . . . .
H019 H 0.991808 0.440727 0.720381 0.040 Uiso 1 1 calc R U . . .
C01A C 0.4332(2) 0.75072(17) 0.79223(14) 0.0270(7) Uani 1 1 d . . . . .
H01F H 0.499009 0.807856 0.797748 0.032 Uiso 1 1 calc R U . . .
H01J H 0.389740 0.771289 0.824721 0.032 Uiso 1 1 calc R U . . .
C01B C 0.4388(2) 0.50957(19) 0.88791(16) 0.0330(7) Uani 1 1 d . . . . .
H01K H 0.413666 0.474446 0.927283 0.040 Uiso 1 1 calc R U . . .
C01C C 1.0906(3) 0.81284(18) 0.69817(17) 0.0304(7) Uani 1 1 d . . . . .
H01C H 1.108993 0.822337 0.649898 0.037 Uiso 1 1 calc R U . . .
C01D C 0.6647(3) 0.7714(2) 0.98343(16) 0.0331(7) Uani 1 1 d . . . . .
H01Q H 0.660682 0.704737 0.996944 0.040 Uiso 1 1 calc R U . . .
C01E C 0.3196(2) 0.45305(18) 0.63545(15) 0.0296(7) Uani 1 1 d . . . . .
H01R H 0.341467 0.412358 0.601505 0.036 Uiso 1 1 calc R U . . .
C01F C 0.2780(2) 0.40976(18) 0.69416(16) 0.0292(7) Uani 1 1 d . . . . .
C01G C 0.6962(3) 0.91135(18) 0.42730(16) 0.0318(7) Uani 1 1 d . . . . .
H01G H 0.649882 0.902095 0.371479 0.038 Uiso 1 1 calc R U . . .
C01H C 0.9948(3) 0.6937(2) 1.06549(16) 0.0351(8) Uani 1 1 d . . . . .
H01H H 0.985724 0.678989 1.116144 0.042 Uiso 1 1 calc R U . . .
C01I C 0.7700(3) 0.41374(19) 0.77582(17) 0.0345(7) Uani 1 1 d . . . . .
H01I H 0.695049 0.372713 0.763659 0.041 Uiso 1 1 calc R U . . .
C01J C 0.2672(3) 0.6574(2) 1.01539(16) 0.0339(7) Uani 1 1 d . . . . .
H01S H 0.198682 0.623801 1.023305 0.041 Uiso 1 1 calc R U . . .
C01K C 0.1377(3) 0.6029(2) 0.47446(15) 0.0333(8) Uani 1 1 d . . . . .
H01T H 0.144400 0.535703 0.473751 0.040 Uiso 1 1 calc R U . . .
C01L C 0.8363(3) 0.3947(2) 0.73162(17) 0.0353(8) Uani 1 1 d . . . . .
H01L H 0.806866 0.341239 0.688521 0.042 Uiso 1 1 calc R U . . .
C01M C 0.6911(3) 1.1245(2) 0.73379(16) 0.0346(8) Uani 1 1 d . . . . .
H01M H 0.730363 1.185958 0.767866 0.042 Uiso 1 1 calc R U . . .
C01N C 0.5882(3) 1.0706(2) 0.73779(16) 0.0349(8) Uani 1 1 d . . . . .
H01N H 0.557101 1.094879 0.774764 0.042 Uiso 1 1 calc R U . . .
C01O C 0.8126(2) 0.49276(18) 0.83800(15) 0.0288(7) Uani 1 1 d . . . . .
H01O H 0.766107 0.505660 0.867781 0.035 Uiso 1 1 calc R U . . .
C01P C 0.5309(3) 0.9816(2) 0.68814(16) 0.0334(7) Uani 1 1 d . . . . .
H01P H 0.460376 0.944264 0.690910 0.040 Uiso 1 1 calc R U . . .
C01Q C 0.2225(3) 0.7795(2) 0.49629(16) 0.0362(8) Uani 1 1 d . . . . .
H01U H 0.287692 0.834738 0.509856 0.043 Uiso 1 1 calc R U . . .
C01R C 0.7845(2) 0.82486(18) 0.72704(16) 0.0297(7) Uani 1 1 d . . . . .
H01A H 0.739416 0.811255 0.668157 0.036 Uiso 1 1 calc R U . . .
H01B H 0.733665 0.836156 0.756746 0.036 Uiso 1 1 calc R U . . .
C01S C 0.8299(2) 0.72988(18) 0.75597(16) 0.0298(7) Uani 1 1 d . . . . .
H01D H 0.822363 0.717582 0.809785 0.036 Uiso 1 1 calc R U . . .
H01E H 0.782369 0.670153 0.716783 0.036 Uiso 1 1 calc R U . . .
C01T C 0.6803(3) 0.9664(2) 0.94732(16) 0.0356(8) Uani 1 1 d . . . . .
H01V H 0.686385 1.033918 0.935866 0.043 Uiso 1 1 calc R U . . .
C01U C 0.4704(3) 0.4579(2) 0.83288(17) 0.0349(8) Uani 1 1 d . . . . .
C01V C 0.5289(3) 0.5152(2) 0.78837(16) 0.0378(8) Uani 1 1 d . . . . .
H01W H 0.567246 0.485083 0.759874 0.045 Uiso 1 1 calc R U . . .
C01W C 0.4997(3) 0.58635(19) 0.58068(17) 0.0346(7) Uani 1 1 d . . . . .
H01X H 0.528483 0.543598 0.619165 0.042 Uiso 1 1 calc R U . . .
C01X C 0.4180(3) 0.7093(2) 0.46854(17) 0.0384(8) Uani 1 1 d . . . . .
H01Y H 0.390193 0.751774 0.429397 0.046 Uiso 1 1 calc R U . . .
C01Y C 0.0310(3) 0.6200(2) 0.45455(16) 0.0402(8) Uani 1 1 d . . . . .
H01Z H -0.034688 0.565232 0.439767 0.048 Uiso 1 1 calc R U . . .
C01Z C 0.5655(3) 0.6319(2) 0.53602(18) 0.0402(8) Uani 1 1 d . . . . .
H01 H 0.637893 0.620256 0.543679 0.048 Uiso 1 1 calc R U . . .
C020 C 0.5243(3) 0.6943(2) 0.48052(19) 0.0432(9) Uani 1 1 d . . . . .
H020 H 0.569102 0.727067 0.450365 0.052 Uiso 1 1 calc R U . . .
C021 C 0.1165(3) 0.7970(2) 0.47762(17) 0.0420(9) Uani 1 1 d . . . . .
H021 H 0.109159 0.863925 0.479399 0.050 Uiso 1 1 calc R U . . .
C022 C 1.2310(2) 1.04667(18) 0.78671(17) 0.0342(7) Uani 1 1 d . . . . .
H02A H 1.274679 1.083248 0.841687 0.041 Uiso 1 1 calc R U . . .
H02B H 1.251279 1.089126 0.746361 0.041 Uiso 1 1 calc R U . . .
C023 C 0.0205(3) 0.7175(2) 0.45628(17) 0.0433(8) Uani 1 1 d . . . . .
H023 H -0.052589 0.729867 0.442831 0.052 Uiso 1 1 calc R U . . .
C024 C 0.3101(3) 0.31838(19) 0.73076(17) 0.0434(9) Uani 1 1 d . . . . .
H02E H 0.320838 0.275338 0.688856 0.052 Uiso 1 1 calc R U . . .
H02F H 0.246780 0.279234 0.746521 0.052 Uiso 1 1 calc R U . . .
C025 C 0.7596(3) 0.8248(2) 0.96815(17) 0.0418(8) Uani 1 1 d . . . . .
H025 H 0.819961 0.794930 0.970596 0.050 Uiso 1 1 calc R U . . .
C026 C 1.2663(3) 0.94489(19) 0.77977(19) 0.0414(8) Uani 1 1 d . . . . .
H02C H 1.289555 0.941218 0.731096 0.050 Uiso 1 1 calc R U . . .
H02D H 1.332803 0.945066 0.828254 0.050 Uiso 1 1 calc R U . . .
C027 C 0.7662(3) 0.9222(2) 0.94928(17) 0.0429(8) Uani 1 1 d . . . . .
H027 H 0.830555 0.958734 0.937600 0.052 Uiso 1 1 calc R U . . .
C028 C 0.4224(3) 0.3456(2) 0.80819(17) 0.0498(10) Uani 1 1 d . . . . .
H02G H 0.405829 0.313778 0.854486 0.060 Uiso 1 1 calc R U . . .
H02H H 0.480489 0.317369 0.796378 0.060 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
C001 C002 1.485(3) . ?
C001 C00B 1.407(3) . ?
C001 C00D 1.408(3) . ?
C002 C00S 1.394(4) . ?
C002 C00Y 1.415(3) . ?
C003 C004 1.407(3) . ?
C003 C00P 1.396(3) . ?
C003 C01S 1.512(3) . ?
C004 C00E 1.500(3) . ?
C004 C00N 1.399(3) . ?
C005 C00B 1.498(3) . ?
C005 C00M 1.394(3) . ?
C005 C012 1.384(4) . ?
C006 C008 1.406(3) . ?
C006 C00X 1.486(4) . ?
C006 C01E 1.407(3) . ?
C007 C00C 1.410(3) . ?
C007 C00O 1.489(4) . ?
C007 C014 1.393(3) . ?
C008 C00I 1.521(3) . ?
C008 C00Z 1.390(3) . ?
C009 C00Q 1.496(3) . ?
C009 C00R 1.387(3) . ?
C009 C01O 1.388(4) . ?
C00A C00K 1.382(3) . ?
C00A C00S 1.395(3) . ?
C00A C022 1.509(4) . ?
C00B C00H 1.395(3) . ?
C00C C00L 1.493(3) . ?
C00C C016 1.399(4) . ?
C00D H00D 0.9500 . ?
C00D C00V 1.383(3) . ?
C00E C00J 1.398(3) . ?
C00E C00Q 1.406(3) . ?
C00F C00L 1.407(3) . ?
C00F C018 1.387(3) . ?
C00F C01A 1.522(3) . ?
C00G H00G 0.9500 . ?
C00G C00K 1.382(4) . ?
C00G C00Y 1.386(3) . ?
C00H H00H 0.9500 . ?
C00H C01G 1.389(3) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00I C01A 1.577(3) . ?
C00J H00J 0.9500 . ?
C00J C015 1.385(3) . ?
C00K H00K 0.9500 . ?
C00L C01B 1.398(3) . ?
C00M H00M 0.9500 . ?
C00M C01M 1.382(3) . ?
C00N H00N 0.9500 . ?
C00N C013 1.394(3) . ?
C00O C017 1.394(3) . ?
C00O C01D 1.400(4) . ?
C00P H00P 0.9500 . ?
C00P C01C 1.386(4) . ?
C00Q C00T 1.408(3) . ?
C00R H00R 0.9500 . ?
C00R C019 1.386(3) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C01H 1.385(3) . ?
C00U C00X 1.411(3) . ?
C00U C010 1.482(4) . ?
C00U C01X 1.405(4) . ?
C00V H00V 0.9500 . ?
C00V C01G 1.380(4) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.383(3) . ?
C00W C01F 1.391(4) . ?
C00X C01W 1.394(4) . ?
C00Y C01R 1.511(3) . ?
C00Z H00Z 0.9500 . ?
C010 C01K 1.394(4) . ?
C010 C01Q 1.401(3) . ?
C011 H011 0.9500 . ?
C011 C014 1.385(4) . ?
C011 C01J 1.381(4) . ?
C012 H012 0.9500 . ?
C012 C01P 1.388(3) . ?
C013 C01C 1.388(4) . ?
C013 C026 1.509(4) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01H 1.387(3) . ?
C016 H016 0.9500 . ?
C016 C01J 1.381(3) . ?
C017 H017 0.9500 . ?
C017 C01T 1.383(4) . ?
C018 H018 0.9500 . ?
C018 C01V 1.382(3) . ?
C019 H019 0.9500 . ?
C019 C01L 1.379(4) . ?
C01A H01F 0.9900 . ?
C01A H01J 0.9900 . ?
C01B H01K 0.9500 . ?
C01B C01U 1.391(4) . ?
C01C H01C 0.9500 . ?
C01D H01Q 0.9500 . ?
C01D C025 1.382(4) . ?
C01E H01R 0.9500 . ?
C01E C01F 1.391(4) . ?
C01F C024 1.513(3) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01L 1.380(4) . ?
C01I C01O 1.388(3) . ?
C01J H01S 0.9500 . ?
C01K H01T 0.9500 . ?
C01K C01Y 1.382(4) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01N 1.384(4) . ?
C01N H01N 0.9500 . ?
C01N C01P 1.378(4) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q H01U 0.9500 . ?
C01Q C021 1.377(4) . ?
C01R H01A 0.9900 . ?
C01R H01B 0.9900 . ?
C01R C01S 1.587(3) . ?
C01S H01D 0.9900 . ?
C01S H01E 0.9900 . ?
C01T H01V 0.9500 . ?
C01T C027 1.371(4) . ?
C01U C01V 1.390(4) . ?
C01U C028 1.520(4) . ?
C01V H01W 0.9500 . ?
C01W H01X 0.9500 . ?
C01W C01Z 1.388(4) . ?
C01X H01Y 0.9500 . ?
C01X C020 1.381(4) . ?
C01Y H01Z 0.9500 . ?
C01Y C023 1.382(4) . ?
C01Z H01 0.9500 . ?
C01Z C020 1.375(4) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C023 1.383(4) . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C022 C026 1.585(3) . ?
C023 H023 0.9500 . ?
C024 H02E 0.9900 . ?
C024 H02F 0.9900 . ?
C024 C028 1.585(4) . ?
C025 H025 0.9500 . ?
C025 C027 1.383(4) . ?
C026 H02C 0.9900 . ?
C026 H02D 0.9900 . ?
C027 H027 0.9500 . ?
C028 H02G 0.9900 . ?
C028 H02H 0.9900 . ?

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
C00B C001 C002 122.6(2) . . ?
C00B C001 C00D 118.4(2) . . ?
C00D C001 C002 119.0(2) . . ?
C00S C002 C001 118.5(2) . . ?
C00S C002 C00Y 118.9(2) . . ?
C00Y C002 C001 122.3(2) . . ?
C004 C003 C01S 122.6(2) . . ?
C00P C003 C004 116.9(3) . . ?
C00P C003 C01S 119.1(2) . . ?
C003 C004 C00E 122.2(3) . . ?
C00N C004 C003 119.0(2) . . ?
C00N C004 C00E 118.4(2) . . ?
C00M C005 C00B 121.5(3) . . ?
C012 C005 C00B 120.1(2) . . ?
C012 C005 C00M 118.4(3) . . ?
C008 C006 C00X 121.5(2) . . ?
C008 C006 C01E 118.0(2) . . ?
C01E C006 C00X 119.6(2) . . ?
C00C C007 C00O 122.5(2) . . ?
C014 C007 C00C 119.0(3) . . ?
C014 C007 C00O 118.5(2) . . ?
C006 C008 C00I 121.8(2) . . ?
C00Z C008 C006 118.2(2) . . ?
C00Z C008 C00I 118.0(2) . . ?
C00R C009 C00Q 121.7(3) . . ?
C00R C009 C01O 118.2(3) . . ?
C01O C009 C00Q 120.1(3) . . ?
C00K C00A C00S 116.5(3) . . ?
C00K C00A C022 119.7(2) . . ?
C00S C00A C022 122.5(3) . . ?
C001 C00B C005 122.4(2) . . ?
C00H C00B C001 119.2(2) . . ?
C00H C00B C005 118.3(2) . . ?
C007 C00C C00L 121.8(3) . . ?
C016 C00C C007 118.1(3) . . ?
C016 C00C C00L 120.1(2) . . ?
C001 C00D H00D 119.2 . . ?
C00V C00D C001 121.5(3) . . ?
C00V C00D H00D 119.2 . . ?
C00J C00E C004 119.1(2) . . ?
C00J C00E C00Q 118.5(2) . . ?
C00Q C00E C004 122.3(2) . . ?
C00L C00F C01A 122.6(2) . . ?
C018 C00F C00L 117.7(2) . . ?
C018 C00F C01A 118.6(2) . . ?
C00K C00G H00G 119.0 . . ?
C00K C00G C00Y 122.1(3) . . ?
C00Y C00G H00G 119.0 . . ?
C00B C00H H00H 119.4 . . ?
C01G C00H C00B 121.3(3) . . ?
C01G C00H H00H 119.4 . . ?
C008 C00I H00A 109.1 . . ?
C008 C00I H00B 109.1 . . ?
C008 C00I C01A 112.27(19) . . ?
H00A C00I H00B 107.9 . . ?
C01A C00I H00A 109.1 . . ?
C01A C00I H00B 109.1 . . ?
C00E C00J H00J 118.8 . . ?
C015 C00J C00E 122.4(2) . . ?
C015 C00J H00J 118.8 . . ?
C00A C00K H00K 119.7 . . ?
C00G C00K C00A 120.6(3) . . ?
C00G C00K H00K 119.7 . . ?
C00F C00L C00C 122.6(2) . . ?
C01B C00L C00C 118.9(2) . . ?
C01B C00L C00F 118.3(3) . . ?
C005 C00M H00M 119.7 . . ?
C01M C00M C005 120.6(3) . . ?
C01M C00M H00M 119.7 . . ?
C004 C00N H00N 119.0 . . ?
C013 C00N C004 122.0(3) . . ?
C013 C00N H00N 119.0 . . ?
C017 C00O C007 119.5(3) . . ?
C017 C00O C01D 117.7(3) . . ?
C01D C00O C007 122.8(2) . . ?
C003 C00P H00P 119.4 . . ?
C01C C00P C003 121.3(3) . . ?
C01C C00P H00P 119.4 . . ?
C00E C00Q C009 122.9(2) . . ?
C00E C00Q C00T 118.6(2) . . ?
C00T C00Q C009 118.6(2) . . ?
C009 C00R H00R 119.5 . . ?
C019 C00R C009 121.0(3) . . ?
C019 C00R H00R 119.5 . . ?
C002 C00S C00A 122.2(3) . . ?
C002 C00S H00S 118.9 . . ?
C00A C00S H00S 118.9 . . ?
C00Q C00T H00T 119.1 . . ?
C01H C00T C00Q 121.8(2) . . ?
C01H C00T H00T 119.1 . . ?
C00X C00U C010 123.0(3) . . ?
C01X C00U C00X 118.4(3) . . ?
C01X C00U C010 118.6(3) . . ?
C00D C00V H00V 120.1 . . ?
C01G C00V C00D 119.8(3) . . ?
C01G C00V H00V 120.1 . . ?
C00Z C00W H00W 119.8 . . ?
C00Z C00W C01F 120.3(3) . . ?
C01F C00W H00W 119.8 . . ?
C00U C00X C006 122.2(3) . . ?
C01W C00X C006 119.2(2) . . ?
C01W C00X C00U 118.5(3) . . ?
C002 C00Y C01R 122.7(2) . . ?
C00G C00Y C002 116.5(3) . . ?
C00G C00Y C01R 119.4(2) . . ?
C008 C00Z H00Z 119.4 . . ?
C00W C00Z C008 121.3(3) . . ?
C00W C00Z H00Z 119.4 . . ?
C01K C010 C00U 121.9(3) . . ?
C01K C010 C01Q 117.5(3) . . ?
C01Q C010 C00U 120.6(3) . . ?
C014 C011 H011 120.2 . . ?
C01J C011 H011 120.2 . . ?
C01J C011 C014 119.6(3) . . ?
C005 C012 H012 119.4 . . ?
C005 C012 C01P 121.3(3) . . ?
C01P C012 H012 119.4 . . ?
C00N C013 C026 122.1(3) . . ?
C01C C013 C00N 116.7(3) . . ?
C01C C013 C026 120.0(3) . . ?
C007 C014 H014 119.2 . . ?
C011 C014 C007 121.7(3) . . ?
C011 C014 H014 119.2 . . ?
C00J C015 H015 120.4 . . ?
C00J C015 C01H 119.2(2) . . ?
C01H C015 H015 120.4 . . ?
C00C C016 H016 119.0 . . ?
C01J C016 C00C 122.1(3) . . ?
C01J C016 H016 119.0 . . ?
C00O C017 H017 119.5 . . ?
C01T C017 C00O 121.0(3) . . ?
C01T C017 H017 119.5 . . ?
C00F C018 H018 119.5 . . ?
C01V C018 C00F 120.9(3) . . ?
C01V C018 H018 119.5 . . ?
C00R C019 H019 119.9 . . ?
C01L C019 C00R 120.2(3) . . ?
C01L C019 H019 119.9 . . ?
C00F C01A C00I 112.18(18) . . ?
C00F C01A H01F 109.2 . . ?
C00F C01A H01J 109.2 . . ?
C00I C01A H01F 109.2 . . ?
C00I C01A H01J 109.2 . . ?
H01F C01A H01J 107.9 . . ?
C00L C01B H01K 119.1 . . ?
C01U C01B C00L 121.8(3) . . ?
C01U C01B H01K 119.1 . . ?
C00P C01C C013 120.6(3) . . ?
C00P C01C H01C 119.7 . . ?
C013 C01C H01C 119.7 . . ?
C00O C01D H01Q 119.4 . . ?
C025 C01D C00O 121.2(3) . . ?
C025 C01D H01Q 119.4 . . ?
C006 C01E H01R 118.9 . . ?
C01F C01E C006 122.1(3) . . ?
C01F C01E H01R 118.9 . . ?
C00W C01F C024 119.5(2) . . ?
C01E C01F C00W 117.2(2) . . ?
C01E C01F C024 121.9(3) . . ?
C00H C01G H01G 120.1 . . ?
C00V C01G C00H 119.8(3) . . ?
C00V C01G H01G 120.1 . . ?
C00T C01H C015 119.6(3) . . ?
C00T C01H H01H 120.2 . . ?
C015 C01H H01H 120.2 . . ?
C01L C01I H01I 119.9 . . ?
C01L C01I C01O 120.2(3) . . ?
C01O C01I H01I 119.9 . . ?
C011 C01J C016 119.5(3) . . ?
C011 C01J H01S 120.2 . . ?
C016 C01J H01S 120.2 . . ?
C010 C01K H01T 119.1 . . ?
C01Y C01K C010 121.7(3) . . ?
C01Y C01K H01T 119.1 . . ?
C019 C01L C01I 119.5(3) . . ?
C019 C01L H01L 120.2 . . ?
C01I C01L H01L 120.2 . . ?
C00M C01M H01M 119.9 . . ?
C00M C01M C01N 120.2(3) . . ?
C01N C01M H01M 119.9 . . ?
C01M C01N H01N 120.0 . . ?
C01P C01N C01M 120.0(3) . . ?
C01P C01N H01N 120.0 . . ?
C009 C01O C01I 120.9(3) . . ?
C009 C01O H01O 119.6 . . ?
C01I C01O H01O 119.6 . . ?
C012 C01P H01P 120.2 . . ?
C01N C01P C012 119.6(3) . . ?
C01N C01P H01P 120.2 . . ?
C010 C01Q H01U 119.5 . . ?
C021 C01Q C010 121.0(3) . . ?
C021 C01Q H01U 119.5 . . ?
C00Y C01R H01A 109.1 . . ?
C00Y C01R H01B 109.1 . . ?
C00Y C01R C01S 112.3(2) . . ?
H01A C01R H01B 107.9 . . ?
C01S C01R H01A 109.1 . . ?
C01S C01R H01B 109.1 . . ?
C003 C01S C01R 112.3(2) . . ?
C003 C01S H01D 109.2 . . ?
C003 C01S H01E 109.2 . . ?
C01R C01S H01D 109.2 . . ?
C01R C01S H01E 109.2 . . ?
H01D C01S H01E 107.9 . . ?
C017 C01T H01V 120.0 . . ?
C027 C01T C017 120.1(3) . . ?
C027 C01T H01V 120.0 . . ?
C01B C01U C028 121.9(3) . . ?
C01V C01U C01B 117.0(3) . . ?
C01V C01U C028 119.8(3) . . ?
C018 C01V C01U 120.5(3) . . ?
C018 C01V H01W 119.8 . . ?
C01U C01V H01W 119.8 . . ?
C00X C01W H01X 118.9 . . ?
C01Z C01W C00X 122.3(3) . . ?
C01Z C01W H01X 118.9 . . ?
C00U C01X H01Y 119.2 . . ?
C020 C01X C00U 121.6(3) . . ?
C020 C01X H01Y 119.2 . . ?
C01K C01Y H01Z 120.2 . . ?
C01K C01Y C023 119.6(3) . . ?
C023 C01Y H01Z 120.2 . . ?
C01W C01Z H01 120.5 . . ?
C020 C01Z C01W 119.1(3) . . ?
C020 C01Z H01 120.5 . . ?
C01X C020 H020 119.9 . . ?
C01Z C020 C01X 120.1(3) . . ?
C01Z C020 H020 119.9 . . ?
C01Q C021 H021 119.8 . . ?
C01Q C021 C023 120.3(3) . . ?
C023 C021 H021 119.8 . . ?
C00A C022 H02A 109.0 . . ?
C00A C022 H02B 109.0 . . ?
C00A C022 C026 112.8(2) . . ?
H02A C022 H02B 107.8 . . ?
C026 C022 H02A 109.0 . . ?
C026 C022 H02B 109.0 . . ?
C01Y C023 C021 119.9(3) . . ?
C01Y C023 H023 120.0 . . ?
C021 C023 H023 120.0 . . ?
C01F C024 H02E 108.9 . . ?
C01F C024 H02F 108.9 . . ?
C01F C024 C028 113.2(2) . . ?
H02E C024 H02F 107.8 . . ?
C028 C024 H02E 108.9 . . ?
C028 C024 H02F 108.9 . . ?
C01D C025 H025 120.2 . . ?
C01D C025 C027 119.5(3) . . ?
C027 C025 H025 120.2 . . ?
C013 C026 C022 113.2(2) . . ?
C013 C026 H02C 108.9 . . ?
C013 C026 H02D 108.9 . . ?
C022 C026 H02C 108.9 . . ?
C022 C026 H02D 108.9 . . ?
H02C C026 H02D 107.8 . . ?
C01T C027 C025 120.4(3) . . ?
C01T C027 H027 119.8 . . ?
C025 C027 H027 119.8 . . ?
C01U C028 C024 113.0(2) . . ?
C01U C028 H02G 109.0 . . ?
C01U C028 H02H 109.0 . . ?
C024 C028 H02G 109.0 . . ?
C024 C028 H02H 109.0 . . ?
H02G C028 H02H 107.8 . . ?

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
C001 C002 C00S C00A -175.6(2) . . . . ?
C001 C002 C00Y C00G -171.2(2) . . . . ?
C001 C002 C00Y C01R 22.4(4) . . . . ?
C001 C00B C00H C01G -0.5(4) . . . . ?
C001 C00D C00V C01G 1.0(4) . . . . ?
C002 C001 C00B C005 -0.7(4) . . . . ?
C002 C001 C00B C00H 178.7(2) . . . . ?
C002 C001 C00D C00V -178.9(2) . . . . ?
C002 C00Y C01R C01S 107.1(3) . . . . ?
C003 C004 C00E C00J -126.9(3) . . . . ?
C003 C004 C00E C00Q 54.2(3) . . . . ?
C003 C004 C00N C013 -1.2(4) . . . . ?
C003 C00P C01C C013 -0.1(4) . . . . ?
C004 C003 C00P C01C -15.5(3) . . . . ?
C004 C003 C01S C01R 105.9(3) . . . . ?
C004 C00E C00J C015 -178.8(2) . . . . ?
C004 C00E C00Q C009 0.3(4) . . . . ?
C004 C00E C00Q C00T 179.4(2) . . . . ?
C004 C00N C013 C01C -14.2(4) . . . . ?
C004 C00N C013 C026 153.4(3) . . . . ?
C005 C00B C00H C01G 178.9(2) . . . . ?
C005 C00M C01M C01N 0.7(4) . . . . ?
C005 C012 C01P C01N 0.4(4) . . . . ?
C006 C008 C00I C01A -109.5(3) . . . . ?
C006 C008 C00Z C00W 13.7(4) . . . . ?
C006 C00X C01W C01Z -176.0(2) . . . . ?
C006 C01E C01F C00W 13.0(4) . . . . ?
C006 C01E C01F C024 -153.7(3) . . . . ?
C007 C00C C00L C00F -49.1(4) . . . . ?
C007 C00C C00L C01B 135.3(3) . . . . ?
C007 C00C C016 C01J 0.6(4) . . . . ?
C007 C00O C017 C01T -176.6(2) . . . . ?
C007 C00O C01D C025 176.1(2) . . . . ?
C008 C006 C00X C00U -57.0(4) . . . . ?
C008 C006 C00X C01W 120.0(3) . . . . ?
C008 C006 C01E C01F 0.6(4) . . . . ?
C008 C00I C01A C00F 25.0(3) . . . . ?
C009 C00Q C00T C01H 177.9(3) . . . . ?
C009 C00R C019 C01L -0.9(4) . . . . ?
C00A C022 C026 C013 -9.0(3) . . . . ?
C00B C001 C002 C00S -131.8(3) . . . . ?
C00B C001 C002 C00Y 54.6(3) . . . . ?
C00B C001 C00D C00V 0.4(4) . . . . ?
C00B C005 C00M C01M 177.8(2) . . . . ?
C00B C005 C012 C01P -178.4(2) . . . . ?
C00B C00H C01G C00V 1.9(4) . . . . ?
C00C C007 C00O C017 127.0(3) . . . . ?
C00C C007 C00O C01D -51.1(4) . . . . ?
C00C C007 C014 C011 0.1(4) . . . . ?
C00C C00L C01B C01U 178.4(3) . . . . ?
C00C C016 C01J C011 -0.9(4) . . . . ?
C00D C001 C002 C00S 47.5(3) . . . . ?
C00D C001 C002 C00Y -126.2(3) . . . . ?
C00D C001 C00B C005 -179.9(2) . . . . ?
C00D C001 C00B C00H -0.6(4) . . . . ?
C00D C00V C01G C00H -2.1(4) . . . . ?
C00E C004 C00N C013 -173.9(2) . . . . ?
C00E C00J C015 C01H -0.2(4) . . . . ?
C00E C00Q C00T C01H -1.2(4) . . . . ?
C00F C00L C01B C01U 2.6(4) . . . . ?
C00F C018 C01V C01U -0.3(4) . . . . ?
C00G C00Y C01R C01S -58.9(3) . . . . ?
C00I C008 C00Z C00W -150.8(2) . . . . ?
C00J C00E C00Q C009 -178.5(2) . . . . ?
C00J C00E C00Q C00T 0.6(4) . . . . ?
C00J C015 C01H C00T -0.4(4) . . . . ?
C00K C00A C00S C002 -13.4(4) . . . . ?
C00K C00A C022 C026 83.2(3) . . . . ?
C00K C00G C00Y C002 -13.9(4) . . . . ?
C00K C00G C00Y C01R 152.9(2) . . . . ?
C00L C00C C016 C01J 179.7(2) . . . . ?
C00L C00F C018 C01V 16.6(4) . . . . ?
C00L C00F C01A C00I -113.6(3) . . . . ?
C00L C01B C01U C01V 13.3(4) . . . . ?
C00L C01B C01U C028 -153.6(3) . . . . ?
C00M C005 C00B C001 57.0(3) . . . . ?
C00M C005 C00B C00H -122.3(3) . . . . ?
C00M C005 C012 C01P 0.0(4) . . . . ?
C00M C01M C01N C01P -0.3(4) . . . . ?
C00N C004 C00E C00J 45.5(3) . . . . ?
C00N C004 C00E C00Q -133.4(3) . . . . ?
C00N C013 C01C C00P 14.8(4) . . . . ?
C00N C013 C026 C022 -82.7(3) . . . . ?
C00O C007 C00C C00L 1.2(4) . . . . ?
C00O C007 C00C C016 -179.7(2) . . . . ?
C00O C007 C014 C011 179.6(2) . . . . ?
C00O C017 C01T C027 0.3(4) . . . . ?
C00O C01D C025 C027 0.7(4) . . . . ?
C00P C003 C004 C00E -171.8(2) . . . . ?
C00P C003 C004 C00N 15.9(3) . . . . ?
C00P C003 C01S C01R -60.6(3) . . . . ?
C00Q C009 C00R C019 -179.1(2) . . . . ?
C00Q C009 C01O C01I 179.8(2) . . . . ?
C00Q C00E C00J C015 0.1(4) . . . . ?
C00Q C00T C01H C015 1.1(4) . . . . ?
C00R C009 C00Q C00E 48.2(4) . . . . ?
C00R C009 C00Q C00T -130.9(3) . . . . ?
C00R C009 C01O C01I -0.6(4) . . . . ?
C00R C019 C01L C01I -0.2(4) . . . . ?
C00S C002 C00Y C00G 15.1(4) . . . . ?
C00S C002 C00Y C01R -151.2(2) . . . . ?
C00S C00A C00K C00G 14.9(3) . . . . ?
C00S C00A C022 C026 -82.9(3) . . . . ?
C00U C00X C01W C01Z 1.0(4) . . . . ?
C00U C010 C01K C01Y -176.8(2) . . . . ?
C00U C010 C01Q C021 177.8(3) . . . . ?
C00U C01X C020 C01Z 1.0(4) . . . . ?
C00W C01F C024 C028 -78.3(4) . . . . ?
C00X C006 C008 C00I -19.1(4) . . . . ?
C00X C006 C008 C00Z 177.0(2) . . . . ?
C00X C006 C01E C01F 169.9(2) . . . . ?
C00X C00U C010 C01K -54.3(4) . . . . ?
C00X C00U C010 C01Q 128.7(3) . . . . ?
C00X C00U C01X C020 0.4(4) . . . . ?
C00X C01W C01Z C020 0.3(4) . . . . ?
C00Y C002 C00S C00A -1.7(4) . . . . ?
C00Y C00G C00K C00A -1.3(4) . . . . ?
C00Y C01R C01S C003 -20.8(3) . . . . ?
C00Z C008 C00I C01A 54.4(3) . . . . ?
C00Z C00W C01F C01E -13.4(4) . . . . ?
C00Z C00W C01F C024 153.7(3) . . . . ?
C010 C00U C00X C006 -5.1(4) . . . . ?
C010 C00U C00X C01W 177.9(2) . . . . ?
C010 C00U C01X C020 -178.9(3) . . . . ?
C010 C01K C01Y C023 -0.7(4) . . . . ?
C010 C01Q C021 C023 -1.2(5) . . . . ?
C012 C005 C00B C001 -124.7(3) . . . . ?
C012 C005 C00B C00H 56.0(3) . . . . ?
C012 C005 C00M C01M -0.5(4) . . . . ?
C014 C007 C00C C00L -179.3(2) . . . . ?
C014 C007 C00C C016 -0.2(3) . . . . ?
C014 C007 C00O C017 -52.5(3) . . . . ?
C014 C007 C00O C01D 129.4(3) . . . . ?
C014 C011 C01J C016 0.8(4) . . . . ?
C016 C00C C00L C00F 131.8(3) . . . . ?
C016 C00C C00L C01B -43.8(4) . . . . ?
C017 C00O C01D C025 -2.1(4) . . . . ?
C017 C01T C027 C025 -1.8(4) . . . . ?
C018 C00F C00L C00C 166.9(2) . . . . ?
C018 C00F C00L C01B -17.5(4) . . . . ?
C018 C00F C01A C00I 54.0(3) . . . . ?
C01A C00F C00L C00C -25.4(4) . . . . ?
C01A C00F C00L C01B 150.2(2) . . . . ?
C01A C00F C018 C01V -151.6(2) . . . . ?
C01B C01U C01V C018 -14.5(4) . . . . ?
C01B C01U C028 C024 90.2(3) . . . . ?
C01C C013 C026 C022 84.5(3) . . . . ?
C01D C00O C017 C01T 1.6(4) . . . . ?
C01D C025 C027 C01T 1.3(4) . . . . ?
C01E C006 C008 C00I 150.0(2) . . . . ?
C01E C006 C008 C00Z -13.9(4) . . . . ?
C01E C006 C00X C00U 134.1(3) . . . . ?
C01E C006 C00X C01W -48.9(3) . . . . ?
C01E C01F C024 C028 88.1(3) . . . . ?
C01F C00W C00Z C008 0.2(4) . . . . ?
C01F C024 C028 C01U 3.7(4) . . . . ?
C01J C011 C014 C007 -0.4(4) . . . . ?
C01K C010 C01Q C021 0.7(4) . . . . ?
C01K C01Y C023 C021 0.2(4) . . . . ?
C01L C01I C01O C009 -0.5(4) . . . . ?
C01M C01N C01P C012 -0.3(4) . . . . ?
C01O C009 C00Q C00E -132.2(3) . . . . ?
C01O C009 C00Q C00T 48.7(3) . . . . ?
C01O C009 C00R C019 1.3(4) . . . . ?
C01O C01I C01L C019 1.0(4) . . . . ?
C01Q C010 C01K C01Y 0.3(4) . . . . ?
C01Q C021 C023 C01Y 0.7(5) . . . . ?
C01S C003 C004 C00E 21.4(3) . . . . ?
C01S C003 C004 C00N -150.9(2) . . . . ?
C01S C003 C00P C01C 151.8(2) . . . . ?
C01V C01U C028 C024 -76.4(4) . . . . ?
C01W C01Z C020 C01X -1.3(4) . . . . ?
C01X C00U C00X C006 175.6(2) . . . . ?
C01X C00U C00X C01W -1.3(4) . . . . ?
C01X C00U C010 C01K 124.9(3) . . . . ?
C01X C00U C010 C01Q -52.0(4) . . . . ?
C022 C00A C00K C00G -152.1(2) . . . . ?
C022 C00A C00S C002 153.1(2) . . . . ?
C026 C013 C01C C00P -153.0(2) . . . . ?
C028 C01U C01V C018 152.7(3) . . . . ?

_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_original_sample_id 20201126-T1rac
_olex2_submission_special_instructions 'No special instructions were received'
_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 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.550
####################################################################### 
# 
# 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_20210416-t2-rac
_database_code_depnum_ccdc_archive 'CCDC 2297221'
loop_
_audit_author_name
_audit_author_address
'Ryo Inoue'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40'
_chemical_formula_sum            'C52 H40'
_chemical_formula_weight         664.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H40
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 1 21/a'
_space_group_name_Hall           '-P 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'

_cell_length_a                   15.1254(8)
_cell_length_b                   18.2419(8)
_cell_length_c                   26.1110(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.064(5)
_cell_angle_gamma                90
_cell_volume                     7204.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2150
_cell_measurement_theta_min      1.9160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2816
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.1258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            69129
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.293
_diffrn_reflns_theta_min         1.749
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0210082000
_diffrn_orient_matrix_UB_12      -0.0347361000
_diffrn_orient_matrix_UB_13      0.0024373000
_diffrn_orient_matrix_UB_21      -0.0419018000
_diffrn_orient_matrix_UB_22      0.0170019000
_diffrn_orient_matrix_UB_23      -0.0013539000
_diffrn_orient_matrix_UB_31      0.0001683000
_diffrn_orient_matrix_UB_32      -0.0039929000
_diffrn_orient_matrix_UB_33      -0.0270376000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11893
_reflns_number_total             21361
_reflns_odcompleteness_completeness 90.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.22
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         21361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.1292
_refine_ls_restrained_S_all      1.192
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3331
_refine_ls_wR_factor_ref         0.3988
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8219(18)
 0.1781(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C69(H69A,H69B), C59(H59A,H59B), C58(H58A,H58B), C15(H15A,
 H15B), C16(H16A,H16B), C7(H7A,H7B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C72(H72), C105(H105), C64(H64), C103(H103), C85(H85), C68(H68),
 C80(H80), C74(H74), C81(H81), C106(H106), C57(H57), C61(H61), C75(H75),
 C107(H107), C100(H100), C95(H95), C82(H82), C104(H104), C73(H73), C87(H87),
 C83(H83), C92(H92), C96(H96), C89(H89), C88(H88), C93(H93), C94(H94), C98(H98),
  C97(H97), C86(H86), C2(H2), C5(H5), C9(H9), C6(H6), C50(H50), C11(H11),
 C30(H30), C25(H25), C22(H22), C24(H24), C37(H37), C48(H48), C31(H31), C19(H19),
  C20(H20), C26(H26), C13(H13), C27(H27), C47(H47), C38(H38), C43(H43),
 C51(H51), C44(H44), C34(H34), C52(H52), C45(H45), C21(H21), C40(H40), C33(H33),
  C39(H39), C32(H32), C53(H53)
;
_atom_sites_solution_hydrogens   mixed
_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
C102 C 0.0474(3) 0.2819(2) 0.55015(15) 0.0313(10) Uani 1 1 d . . . . .
C63 C 0.0885(3) 0.3606(2) 0.44051(15) 0.0298(9) Uani 1 1 d . . . . .
C84 C 0.3011(3) 0.4886(2) 0.22228(15) 0.0310(9) Uani 1 1 d . . . . .
C79 C 0.2291(3) 0.4456(2) 0.19799(15) 0.0305(9) Uani 1 1 d . . . . .
C90 C -0.0087(3) 0.3656(2) 0.44126(15) 0.0293(9) Uani 1 1 d . . . . .
C71 C 0.3041(3) 0.3262(2) 0.28217(16) 0.0320(9) Uani 1 1 d . . . . .
C67 C 0.2595(3) 0.3822(2) 0.31497(15) 0.0298(9) Uani 1 1 d . . . . .
C65 C 0.1337(3) 0.3082(2) 0.41053(15) 0.0308(9) Uani 1 1 d . . . . .
C77 C 0.2203(3) 0.3680(2) 0.20262(15) 0.0292(9) Uani 1 1 d . . . . .
C66 C 0.1683(3) 0.3849(2) 0.31929(15) 0.0353(10) Uani 1 1 d . . . . .
C56 C 0.3111(3) 0.4304(2) 0.34368(16) 0.0320(9) Uani 1 1 d . . . . .
H56 H 0.372323 0.426535 0.342167 0.038 Uiso 1 1 calc R U . . .
C72 C 0.3678(3) 0.2808(2) 0.30284(17) 0.0360(10) Uani 1 1 d . . . . .
H72 H 0.380172 0.284137 0.337665 0.043 Uiso 1 1 calc R U . . .
C101 C -0.0280(3) 0.2328(2) 0.46916(16) 0.0309(9) Uani 1 1 d . . . . .
C99 C 0.0271(3) 0.2230(2) 0.51191(15) 0.0304(9) Uani 1 1 d . . . . .
C105 C -0.0211(3) 0.3148(2) 0.57730(17) 0.0356(10) Uani 1 1 d . . . . .
H105 H -0.079680 0.304753 0.569016 0.043 Uiso 1 1 calc R U . . .
C76 C 0.2859(3) 0.3215(2) 0.22959(16) 0.0323(10) Uani 1 1 d . . . . .
C64 C 0.2237(3) 0.3006(2) 0.41989(17) 0.0358(10) Uani 1 1 d . . . . .
H64 H 0.252228 0.259082 0.407569 0.043 Uiso 1 1 calc R U . . .
C103 C 0.1333(4) 0.3004(3) 0.56230(17) 0.0377(11) Uani 1 1 d . . . . .
H103 H 0.179344 0.279440 0.543772 0.045 Uiso 1 1 calc R U . . .
C91 C -0.0647(3) 0.3056(2) 0.45385(16) 0.0315(9) Uani 1 1 d . . . . .
C85 C 0.3888(3) 0.4671(2) 0.22127(16) 0.0335(10) Uani 1 1 d . . . . .
H85 H 0.404341 0.424192 0.204238 0.040 Uiso 1 1 calc R U . . .
C68 C 0.1313(4) 0.4477(3) 0.34164(17) 0.0394(11) Uani 1 1 d . . . . .
H68 H 0.070932 0.456474 0.338773 0.047 Uiso 1 1 calc R U . . .
C70 C 0.0936(4) 0.2729(2) 0.36326(16) 0.0371(11) Uani 1 1 d . . . . .
H70A H 0.030635 0.266466 0.368756 0.044 Uiso 1 1 calc R U . . .
H70B H 0.119435 0.224715 0.358717 0.044 Uiso 1 1 calc R U . . .
C80 C 0.1644(3) 0.4815(2) 0.17040(18) 0.0384(11) Uani 1 1 d . . . . .
H80 H 0.168368 0.532196 0.167052 0.046 Uiso 1 1 calc R U . . .
C74 C 0.3315(3) 0.2695(2) 0.20054(18) 0.0367(10) Uani 1 1 d . . . . .
H74 H 0.318669 0.264885 0.165852 0.044 Uiso 1 1 calc R U . . .
C81 C 0.0946(4) 0.4462(3) 0.14769(18) 0.0402(11) Uani 1 1 d . . . . .
H81 H 0.052954 0.472864 0.129313 0.048 Uiso 1 1 calc R U . . .
C106 C -0.0007(4) 0.3631(2) 0.61724(18) 0.0428(12) Uani 1 1 d . . . . .
H106 H -0.046285 0.384092 0.636071 0.051 Uiso 1 1 calc R U . . .
C62 C 0.1397(4) 0.4134(2) 0.46629(16) 0.0345(10) Uani 1 1 d . . . . .
H62 H 0.109(3) 0.454(3) 0.480(2) 0.041 Uiso 1 1 d . U . . .
C57 C 0.1849(4) 0.4971(3) 0.36815(17) 0.0407(12) Uani 1 1 d . . . . .
H57 H 0.160006 0.539523 0.381708 0.049 Uiso 1 1 calc R U . . .
C61 C 0.2728(3) 0.3516(3) 0.44649(18) 0.0362(10) Uani 1 1 d . . . . .
H61 H 0.332866 0.344108 0.452042 0.043 Uiso 1 1 calc R U . . .
C69 C 0.1078(3) 0.3188(3) 0.31265(18) 0.0398(11) Uani 1 1 d . . . . .
H69A H 0.132540 0.286864 0.286633 0.048 Uiso 1 1 calc R U . . .
H69B H 0.050676 0.335561 0.300397 0.048 Uiso 1 1 calc R U . . .
C75 C 0.3947(4) 0.2251(2) 0.22194(19) 0.0409(11) Uani 1 1 d . . . . .
H75 H 0.424575 0.191361 0.201635 0.049 Uiso 1 1 calc R U . . .
C107 C 0.0846(4) 0.3801(2) 0.62907(18) 0.0436(12) Uani 1 1 d . . . . .
H107 H 0.096683 0.412240 0.655802 0.052 Uiso 1 1 calc R U . . .
C100 C 0.0625(3) 0.1542(2) 0.52109(17) 0.0344(10) Uani 1 1 d . . . . .
H100 H 0.101034 0.147730 0.548505 0.041 Uiso 1 1 calc R U . . .
C95 C -0.0508(3) 0.4314(2) 0.42792(17) 0.0348(10) Uani 1 1 d . . . . .
H95 H -0.016293 0.472445 0.421154 0.042 Uiso 1 1 calc R U . . .
C82 C 0.0860(4) 0.3708(3) 0.15201(17) 0.0414(12) Uani 1 1 d . . . . .
H82 H 0.038475 0.346478 0.137014 0.050 Uiso 1 1 calc R U . . .
C104 C 0.1533(4) 0.3496(3) 0.60146(19) 0.0424(12) Uani 1 1 d . . . . .
H104 H 0.211688 0.361617 0.608883 0.051 Uiso 1 1 calc R U . . .
C73 C 0.4143(4) 0.2303(3) 0.2735(2) 0.0428(12) Uani 1 1 d . . . . .
H73 H 0.457470 0.200704 0.288186 0.051 Uiso 1 1 calc R U . . .
C87 C 0.3476(4) 0.5971(3) 0.27013(19) 0.0478(14) Uani 1 1 d . . . . .
H87 H 0.333487 0.641535 0.285515 0.057 Uiso 1 1 calc R U . . .
C83 C 0.1493(3) 0.3327(2) 0.17900(16) 0.0356(10) Uani 1 1 d . . . . .
H83 H 0.144628 0.281970 0.181566 0.043 Uiso 1 1 calc R U . . .
C60 C 0.2313(3) 0.4146(3) 0.46504(17) 0.0365(10) Uani 1 1 d . . . . .
C55 C 0.2735(4) 0.4843(2) 0.37457(17) 0.0374(11) Uani 1 1 d . . . . .
C92 C -0.1939(4) 0.3776(3) 0.43553(18) 0.0379(10) Uani 1 1 d . . . . .
H92 H -0.255016 0.381310 0.432642 0.045 Uiso 1 1 calc R U . . .
C96 C -0.0494(4) 0.1719(2) 0.43915(17) 0.0378(11) Uani 1 1 d . . . . .
H96 H -0.087051 0.177706 0.411278 0.045 Uiso 1 1 calc R U . . .
C89 C 0.4544(4) 0.5084(3) 0.24529(18) 0.0431(12) Uani 1 1 d . . . . .
H89 H 0.512799 0.492451 0.244728 0.052 Uiso 1 1 calc R U . . .
C88 C 0.2806(4) 0.5549(2) 0.24707(18) 0.0381(11) Uani 1 1 d . . . . .
H88 H 0.222246 0.570996 0.248227 0.046 Uiso 1 1 calc R U . . .
C93 C -0.1547(3) 0.3123(3) 0.45095(17) 0.0358(10) Uani 1 1 d . . . . .
H93 H -0.190203 0.272515 0.459442 0.043 Uiso 1 1 calc R U . . .
C94 C -0.1401(4) 0.4372(3) 0.42454(17) 0.0373(10) Uani 1 1 d . . . . .
H94 H -0.165440 0.481484 0.414767 0.045 Uiso 1 1 calc R U . . .
C98 C 0.0417(4) 0.0948(2) 0.49022(19) 0.0423(12) Uani 1 1 d . . . . .
H98 H 0.066793 0.049187 0.496846 0.051 Uiso 1 1 calc R U . . .
C59 C 0.2834(4) 0.4854(3) 0.47180(18) 0.0412(11) Uani 1 1 d . . . . .
H59A H 0.331183 0.476983 0.495873 0.049 Uiso 1 1 calc R U . . .
H59B H 0.244826 0.522484 0.486309 0.049 Uiso 1 1 calc R U . . .
C97 C -0.0157(4) 0.1030(3) 0.45001(19) 0.0429(12) Uani 1 1 d . . . . .
H97 H -0.031803 0.062762 0.430210 0.051 Uiso 1 1 calc R U . . .
C58 C 0.3230(4) 0.5150(3) 0.42016(19) 0.0467(13) Uani 1 1 d . . . . .
H58A H 0.319451 0.568074 0.419692 0.056 Uiso 1 1 calc R U . . .
H58B H 0.384809 0.501282 0.417894 0.056 Uiso 1 1 calc R U . . .
C86 C 0.4326(4) 0.5734(3) 0.27011(19) 0.0480(13) Uani 1 1 d . . . . .
H86 H 0.476160 0.600561 0.286625 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7290(3) 0.1209(2) 0.69003(15) 0.0275(9) Uani 1 1 d . . . . .
C35 C 0.5713(3) 0.1457(2) 0.56174(14) 0.0275(9) Uani 1 1 d . . . . .
C2 C 0.7831(3) 0.0772(2) 0.65973(16) 0.0303(9) Uani 1 1 d . . . . .
H2 H 0.844195 0.081391 0.662598 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6830(3) 0.1315(2) 0.80176(15) 0.0310(9) Uani 1 1 d . . . . .
C29 C 0.7599(4) 0.0109(2) 0.78131(17) 0.0382(11) Uani 1 1 d . . . . .
C5 C 0.6036(3) 0.0544(2) 0.65900(16) 0.0301(9) Uani 1 1 d . . . . .
H5 H 0.543859 0.043090 0.661629 0.036 Uiso 1 1 calc R U . . .
C49 C 0.5335(3) 0.2285(2) 0.45483(16) 0.0351(10) Uani 1 1 d . . . . .
C9 C 0.6585(3) 0.0104(2) 0.62974(16) 0.0335(10) Uani 1 1 d . . . . .
H9 H 0.635544 -0.030624 0.613285 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6870(3) 0.0546(2) 0.80391(16) 0.0349(10) Uani 1 1 d . . . . .
C41 C 0.4126(3) 0.1769(2) 0.54118(16) 0.0310(9) Uani 1 1 d . . . . .
C4 C 0.6373(3) 0.1159(2) 0.68470(15) 0.0302(9) Uani 1 1 d . . . . .
C14 C 0.5983(3) 0.1994(2) 0.59780(16) 0.0320(10) Uani 1 1 d . . . . .
C46 C 0.4955(3) 0.2790(2) 0.49429(17) 0.0331(10) Uani 1 1 d . . . . .
C36 C 0.4779(3) 0.1246(2) 0.55471(15) 0.0299(9) Uani 1 1 d . . . . .
C42 C 0.4371(3) 0.2554(2) 0.53217(17) 0.0326(9) Uani 1 1 d . . . . .
C6 C 0.7489(4) 0.1865(3) 0.56912(17) 0.0380(11) Uani 1 1 d . . . . .
H6 H 0.806589 0.204121 0.567825 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5414(3) 0.2173(2) 0.64421(16) 0.0346(10) Uani 1 1 d . . . . .
H15A H 0.481399 0.200947 0.637824 0.041 Uiso 1 1 calc R U . . .
H15B H 0.540077 0.269982 0.649017 0.041 Uiso 1 1 calc R U . . .
C1 C 0.7469(3) 0.0271(2) 0.62493(16) 0.0314(9) Uani 1 1 d . . . . .
C17 C 0.7727(3) 0.1761(2) 0.72428(16) 0.0303(9) Uani 1 1 d . . . . .
C18 C 0.7514(3) 0.1798(2) 0.77715(16) 0.0334(10) Uani 1 1 d . . . . .
C50 C 0.6222(4) 0.2282(3) 0.44623(18) 0.0399(11) Uani 1 1 d . . . . .
H50 H 0.659092 0.257124 0.466384 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6369(3) 0.1073(2) 0.53651(15) 0.0328(10) Uani 1 1 d . . . . .
H11 H 0.620352 0.070402 0.513867 0.039 Uiso 1 1 calc R U . . .
C30 C 0.8477(4) 0.0303(3) 0.78500(17) 0.0398(11) Uani 1 1 d . . . . .
H30 H 0.862989 0.072374 0.803052 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5440(4) 0.1287(3) 0.84774(19) 0.0432(12) Uani 1 1 d . . . . .
H25 H 0.496265 0.153487 0.862062 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8359(3) 0.2245(2) 0.70527(18) 0.0362(10) Uani 1 1 d . . . . .
H22 H 0.849760 0.222537 0.670598 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6111(3) 0.1670(3) 0.82458(17) 0.0381(11) Uani 1 1 d . . . . .
H24 H 0.608721 0.217968 0.824059 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5771(3) 0.1796(2) 0.69512(17) 0.0348(10) Uani 1 1 d . . . . .
H16A H 0.608697 0.215791 0.715273 0.042 Uiso 1 1 calc R U . . .
H16B H 0.527130 0.162785 0.715229 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7972(4) 0.0032(3) 0.57786(18) 0.0409(11) Uani 1 1 d . . . . .
H7A H 0.770837 -0.041195 0.564300 0.049 Uiso 1 1 calc R U . . .
H7B H 0.857828 -0.007830 0.587318 0.049 Uiso 1 1 calc R U . . .
C37 C 0.4478(4) 0.0526(2) 0.56316(17) 0.0360(11) Uani 1 1 d . . . . .
H37 H 0.489499 0.016353 0.569814 0.043 Uiso 1 1 calc R U . . .
C48 C 0.4775(4) 0.1841(3) 0.42426(18) 0.0416(11) Uani 1 1 d . . . . .
H48 H 0.416789 0.183256 0.429955 0.050 Uiso 1 1 calc R U . . .
C31 C 0.9132(4) -0.0109(3) 0.76271(19) 0.0445(12) Uani 1 1 d . . . . .
H31 H 0.972128 0.003196 0.765408 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7932(3) 0.2323(2) 0.80718(17) 0.0361(10) Uani 1 1 d . . . . .
H19 H 0.778558 0.235823 0.841668 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8561(4) 0.2796(2) 0.78740(18) 0.0399(11) Uani 1 1 d . . . . .
H20 H 0.882889 0.314217 0.808471 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5479(4) 0.0524(3) 0.84960(19) 0.0450(12) Uani 1 1 d . . . . .
H26 H 0.502849 0.025978 0.865323 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6853(3) 0.2242(2) 0.59624(17) 0.0351(10) Uani 1 1 d . . . . .
H13 H 0.700671 0.266698 0.613730 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6170(4) 0.0171(3) 0.82857(19) 0.0438(12) Uani 1 1 d . . . . .
H27 H 0.618843 -0.033783 0.830290 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5199(4) 0.3531(2) 0.49293(19) 0.0410(11) Uani 1 1 d . . . . .
H47 H 0.559723 0.368990 0.468189 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3602(4) 0.0329(2) 0.56212(17) 0.0362(10) Uani 1 1 d . . . . .
H38 H 0.343647 -0.015000 0.569693 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7263(3) 0.1214(3) 0.54344(16) 0.0345(10) Uani 1 1 d . . . . .
C43 C 0.3999(4) 0.3069(2) 0.56516(18) 0.0385(11) Uani 1 1 d . . . . .
H43 H 0.357895 0.292266 0.589024 0.046 Uiso 1 1 calc R U . . .
C51 C 0.5147(5) 0.1418(3) 0.38560(17) 0.0483(14) Uani 1 1 d . . . . .
H51 H 0.478463 0.112886 0.365081 0.058 Uiso 1 1 calc R U . . .
C44 C 0.4251(4) 0.3798(2) 0.5627(2) 0.0479(14) Uani 1 1 d . . . . .
H44 H 0.400364 0.413568 0.585167 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7375(4) -0.0537(2) 0.7542(2) 0.0425(12) Uani 1 1 d . . . . .
H34 H 0.678704 -0.067999 0.751205 0.051 Uiso 1 1 calc R U . . .
C52 C 0.6039(5) 0.1420(3) 0.3774(2) 0.0501(14) Uani 1 1 d . . . . .
H52 H 0.628007 0.113255 0.351482 0.060 Uiso 1 1 calc R U . . .
C45 C 0.4865(4) 0.4027(3) 0.5271(2) 0.0485(14) Uani 1 1 d . . . . .
H45 H 0.504977 0.451292 0.526393 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8791(4) 0.2753(2) 0.73565(18) 0.0395(11) Uani 1 1 d . . . . .
H21 H 0.922340 0.305743 0.721997 0.047 Uiso 1 1 calc R U . . .
C40 C 0.3242(4) 0.1554(3) 0.53884(19) 0.0397(11) Uani 1 1 d . . . . .
H40 H 0.281763 0.189827 0.529606 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8041(5) -0.0957(3) 0.7322(2) 0.0510(14) Uani 1 1 d . . . . .
H33 H 0.789570 -0.138523 0.714850 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2974(4) 0.0840(3) 0.5499(2) 0.0405(11) Uani 1 1 d . . . . .
H39 H 0.237894 0.071353 0.548931 0.049 Uiso 1 1 calc R U . . .
C32 C 0.8898(4) -0.0748(3) 0.7357(2) 0.0509(14) Uani 1 1 d . . . . .
H32 H 0.933507 -0.102951 0.720224 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7968(4) 0.0644(3) 0.53499(19) 0.0436(12) Uani 1 1 d . . . . .
H8A H 0.854165 0.088191 0.534326 0.052 Uiso 1 1 calc R U . . .
H8B H 0.787564 0.041403 0.501914 0.052 Uiso 1 1 calc R U . . .
C53 C 0.6584(4) 0.1851(3) 0.4075(2) 0.0468(12) Uani 1 1 d . . . . .
H53 H 0.719079 0.185237 0.401905 0.056 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
C102 C99 1.498(6) . ?
C102 C105 1.393(6) . ?
C102 C103 1.379(7) . ?
C63 C90 1.474(7) . ?
C63 C65 1.413(6) . ?
C63 C62 1.407(6) . ?
C84 C79 1.485(6) . ?
C84 C85 1.384(7) . ?
C84 C88 1.407(6) . ?
C79 C77 1.426(6) . ?
C79 C80 1.380(6) . ?
C90 C91 1.423(6) . ?
C90 C95 1.402(6) . ?
C71 C67 1.494(6) . ?
C71 C72 1.381(6) . ?
C71 C76 1.402(6) . ?
C67 C66 1.384(7) . ?
C67 C56 1.394(6) . ?
C65 C64 1.390(7) . ?
C65 C70 1.518(6) . ?
C77 C76 1.483(6) . ?
C77 C83 1.396(6) . ?
C66 C68 1.403(6) . ?
C66 C69 1.526(7) . ?
C56 H56 0.9300 . ?
C56 C55 1.393(6) . ?
C72 H72 0.9300 . ?
C72 C73 1.390(7) . ?
C101 C99 1.403(6) . ?
C101 C91 1.494(6) . ?
C101 C96 1.397(6) . ?
C99 C100 1.386(6) . ?
C105 H105 0.9300 . ?
C105 C106 1.400(6) . ?
C76 C74 1.397(6) . ?
C64 H64 0.9300 . ?
C64 C61 1.377(7) . ?
C103 H103 0.9300 . ?
C103 C104 1.393(7) . ?
C91 C93 1.368(7) . ?
C85 H85 0.9300 . ?
C85 C89 1.394(7) . ?
C68 H68 0.9300 . ?
C68 C57 1.395(7) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C69 1.578(6) . ?
C80 H80 0.9300 . ?
C80 C81 1.371(7) . ?
C74 H74 0.9300 . ?
C74 C75 1.372(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.386(7) . ?
C106 H106 0.9300 . ?
C106 C107 1.362(8) . ?
C62 H62 0.96(5) . ?
C62 C60 1.386(7) . ?
C57 H57 0.9300 . ?
C57 C55 1.371(8) . ?
C61 H61 0.9300 . ?
C61 C60 1.397(7) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C75 H75 0.9300 . ?
C75 C73 1.381(7) . ?
C107 H107 0.9300 . ?
C107 C104 1.382(8) . ?
C100 H100 0.9300 . ?
C100 C98 1.387(6) . ?
C95 H95 0.9300 . ?
C95 C94 1.358(7) . ?
C82 H82 0.9300 . ?
C82 C83 1.377(7) . ?
C104 H104 0.9300 . ?
C73 H73 0.9300 . ?
C87 H87 0.9300 . ?
C87 C88 1.407(7) . ?
C87 C86 1.356(9) . ?
C83 H83 0.9300 . ?
C60 C59 1.522(7) . ?
C55 C58 1.513(7) . ?
C92 H92 0.9300 . ?
C92 C93 1.390(7) . ?
C92 C94 1.388(7) . ?
C96 H96 0.9300 . ?
C96 C97 1.385(7) . ?
C89 H89 0.9300 . ?
C89 C86 1.392(7) . ?
C88 H88 0.9300 . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C98 H98 0.9300 . ?
C98 C97 1.370(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C58 1.572(7) . ?
C97 H97 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C86 H86 0.9300 . ?
C3 C2 1.389(6) . ?
C3 C4 1.397(6) . ?
C3 C17 1.500(6) . ?
C35 C14 1.419(6) . ?
C35 C36 1.476(7) . ?
C35 C11 1.381(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.401(6) . ?
C23 C28 1.406(6) . ?
C23 C18 1.503(7) . ?
C23 C24 1.400(7) . ?
C29 C28 1.483(7) . ?
C29 C30 1.377(8) . ?
C29 C34 1.416(6) . ?
C5 H5 0.9300 . ?
C5 C9 1.385(6) . ?
C5 C4 1.402(6) . ?
C49 C46 1.497(6) . ?
C49 C50 1.362(8) . ?
C49 C48 1.417(7) . ?
C9 H9 0.9300 . ?
C9 C1 1.377(7) . ?
C28 C27 1.416(7) . ?
C41 C36 1.418(6) . ?
C41 C42 1.498(6) . ?
C41 C40 1.394(7) . ?
C4 C16 1.502(6) . ?
C14 C15 1.522(6) . ?
C14 C13 1.391(7) . ?
C46 C42 1.395(7) . ?
C46 C47 1.403(6) . ?
C36 C37 1.408(6) . ?
C42 C43 1.395(6) . ?
C6 H6 0.9300 . ?
C6 C13 1.379(7) . ?
C6 C10 1.406(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.590(6) . ?
C1 C7 1.511(7) . ?
C17 C18 1.420(6) . ?
C17 C22 1.394(6) . ?
C18 C19 1.391(6) . ?
C50 H50 0.9300 . ?
C50 C53 1.394(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.374(7) . ?
C25 C26 1.394(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.383(6) . ?
C24 H24 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.580(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.372(7) . ?
C48 H48 0.9300 . ?
C48 C51 1.391(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.407(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.398(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.346(8) . ?
C13 H13 0.9300 . ?
C27 H27 0.9300 . ?
C47 H47 0.9300 . ?
C47 C45 1.368(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.369(7) . ?
C10 C8 1.507(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.366(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.389(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(8) . ?
C45 H45 0.9300 . ?
C21 H21 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.394(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.355(9) . ?
C39 H39 0.9300 . ?
C32 H32 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C53 H53 0.9300 . ?

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
C105 C102 C99 119.7(4) . . ?
C103 C102 C99 121.5(4) . . ?
C103 C102 C105 118.6(4) . . ?
C65 C63 C90 122.1(4) . . ?
C62 C63 C90 120.1(4) . . ?
C62 C63 C65 117.5(4) . . ?
C85 C84 C79 123.0(4) . . ?
C85 C84 C88 117.7(4) . . ?
C88 C84 C79 119.2(4) . . ?
C77 C79 C84 123.8(4) . . ?
C80 C79 C84 119.4(4) . . ?
C80 C79 C77 116.8(4) . . ?
C91 C90 C63 123.4(4) . . ?
C95 C90 C63 120.1(4) . . ?
C95 C90 C91 116.5(4) . . ?
C72 C71 C67 120.1(4) . . ?
C72 C71 C76 118.8(4) . . ?
C76 C71 C67 121.0(4) . . ?
C66 C67 C71 121.4(4) . . ?
C66 C67 C56 119.3(4) . . ?
C56 C67 C71 119.2(4) . . ?
C63 C65 C70 123.0(4) . . ?
C64 C65 C63 116.3(4) . . ?
C64 C65 C70 119.5(4) . . ?
C79 C77 C76 123.0(4) . . ?
C83 C77 C79 119.5(4) . . ?
C83 C77 C76 117.4(4) . . ?
C67 C66 C68 117.5(4) . . ?
C67 C66 C69 124.1(4) . . ?
C68 C66 C69 117.0(5) . . ?
C67 C56 H56 119.1 . . ?
C55 C56 C67 121.9(5) . . ?
C55 C56 H56 119.1 . . ?
C71 C72 H72 118.8 . . ?
C71 C72 C73 122.4(4) . . ?
C73 C72 H72 118.8 . . ?
C99 C101 C91 123.1(4) . . ?
C96 C101 C99 118.8(4) . . ?
C96 C101 C91 118.1(4) . . ?
C101 C99 C102 124.1(4) . . ?
C100 C99 C102 117.1(4) . . ?
C100 C99 C101 118.8(4) . . ?
C102 C105 H105 120.4 . . ?
C102 C105 C106 119.1(5) . . ?
C106 C105 H105 120.4 . . ?
C71 C76 C77 124.1(4) . . ?
C74 C76 C71 118.5(4) . . ?
C74 C76 C77 117.5(4) . . ?
C65 C64 H64 118.3 . . ?
C61 C64 C65 123.3(4) . . ?
C61 C64 H64 118.3 . . ?
C102 C103 H103 119.0 . . ?
C102 C103 C104 122.0(5) . . ?
C104 C103 H103 119.0 . . ?
C90 C91 C101 121.6(4) . . ?
C93 C91 C90 120.7(4) . . ?
C93 C91 C101 117.7(4) . . ?
C84 C85 H85 119.4 . . ?
C84 C85 C89 121.3(4) . . ?
C89 C85 H85 119.4 . . ?
C66 C68 H68 119.9 . . ?
C57 C68 C66 120.1(5) . . ?
C57 C68 H68 119.9 . . ?
C65 C70 H70A 108.8 . . ?
C65 C70 H70B 108.8 . . ?
C65 C70 C69 113.7(4) . . ?
H70A C70 H70B 107.7 . . ?
C69 C70 H70A 108.8 . . ?
C69 C70 H70B 108.8 . . ?
C79 C80 H80 118.5 . . ?
C81 C80 C79 123.1(4) . . ?
C81 C80 H80 118.5 . . ?
C76 C74 H74 119.2 . . ?
C75 C74 C76 121.6(4) . . ?
C75 C74 H74 119.2 . . ?
C80 C81 H81 119.8 . . ?
C80 C81 C82 120.3(5) . . ?
C82 C81 H81 119.8 . . ?
C105 C106 H106 119.3 . . ?
C107 C106 C105 121.3(5) . . ?
C107 C106 H106 119.3 . . ?
C63 C62 H62 117(3) . . ?
C60 C62 C63 123.3(4) . . ?
C60 C62 H62 119(3) . . ?
C68 C57 H57 119.4 . . ?
C55 C57 C68 121.2(5) . . ?
C55 C57 H57 119.4 . . ?
C64 C61 H61 120.4 . . ?
C64 C61 C60 119.2(5) . . ?
C60 C61 H61 120.4 . . ?
C66 C69 C70 114.0(4) . . ?
C66 C69 H69A 108.8 . . ?
C66 C69 H69B 108.8 . . ?
C70 C69 H69A 108.8 . . ?
C70 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C73 120.3(5) . . ?
C73 C75 H75 119.8 . . ?
C106 C107 H107 119.9 . . ?
C106 C107 C104 120.2(4) . . ?
C104 C107 H107 119.9 . . ?
C99 C100 H100 119.3 . . ?
C99 C100 C98 121.4(5) . . ?
C98 C100 H100 119.3 . . ?
C90 C95 H95 118.9 . . ?
C94 C95 C90 122.3(5) . . ?
C94 C95 H95 118.9 . . ?
C81 C82 H82 120.8 . . ?
C83 C82 C81 118.5(5) . . ?
C83 C82 H82 120.8 . . ?
C103 C104 H104 120.7 . . ?
C107 C104 C103 118.6(5) . . ?
C107 C104 H104 120.7 . . ?
C72 C73 H73 120.8 . . ?
C75 C73 C72 118.4(4) . . ?
C75 C73 H73 120.8 . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C86 C87 C88 120.6(5) . . ?
C77 C83 H83 119.1 . . ?
C82 C83 C77 121.8(4) . . ?
C82 C83 H83 119.1 . . ?
C62 C60 C61 116.4(5) . . ?
C62 C60 C59 121.8(4) . . ?
C61 C60 C59 120.4(5) . . ?
C56 C55 C58 121.0(5) . . ?
C57 C55 C56 116.7(4) . . ?
C57 C55 C58 121.0(4) . . ?
C93 C92 H92 120.6 . . ?
C94 C92 H92 120.6 . . ?
C94 C92 C93 118.7(5) . . ?
C101 C96 H96 119.3 . . ?
C97 C96 C101 121.4(5) . . ?
C97 C96 H96 119.3 . . ?
C85 C89 H89 120.0 . . ?
C86 C89 C85 120.1(5) . . ?
C86 C89 H89 120.0 . . ?
C84 C88 C87 120.5(5) . . ?
C84 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C91 C93 C92 121.1(5) . . ?
C91 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C95 C94 C92 120.6(5) . . ?
C95 C94 H94 119.7 . . ?
C92 C94 H94 119.7 . . ?
C100 C98 H98 119.9 . . ?
C97 C98 C100 120.2(4) . . ?
C97 C98 H98 119.9 . . ?
C60 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C60 C59 C58 112.9(4) . . ?
H59A C59 H59B 107.8 . . ?
C58 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
C96 C97 H97 120.4 . . ?
C98 C97 C96 119.3(4) . . ?
C98 C97 H97 120.4 . . ?
C55 C58 C59 111.1(4) . . ?
C55 C58 H58A 109.4 . . ?
C55 C58 H58B 109.4 . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C87 C86 C89 119.8(5) . . ?
C87 C86 H86 120.1 . . ?
C89 C86 H86 120.1 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 C17 117.7(4) . . ?
C4 C3 C17 122.7(4) . . ?
C14 C35 C36 122.5(4) . . ?
C11 C35 C14 117.4(4) . . ?
C11 C35 C36 119.7(4) . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.9(4) . . ?
C1 C2 H2 119.6 . . ?
C28 C23 C18 124.9(4) . . ?
C24 C23 C28 118.6(5) . . ?
C24 C23 C18 116.5(4) . . ?
C30 C29 C28 123.5(4) . . ?
C30 C29 C34 118.6(5) . . ?
C34 C29 C28 117.9(5) . . ?
C9 C5 H5 119.7 . . ?
C9 C5 C4 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
C50 C49 C46 119.6(4) . . ?
C50 C49 C48 119.6(5) . . ?
C48 C49 C46 120.7(5) . . ?
C5 C9 H9 119.9 . . ?
C1 C9 C5 120.3(4) . . ?
C1 C9 H9 119.9 . . ?
C23 C28 C29 123.5(4) . . ?
C23 C28 C27 117.9(5) . . ?
C27 C28 C29 118.6(4) . . ?
C36 C41 C42 120.6(4) . . ?
C40 C41 C36 119.3(4) . . ?
C40 C41 C42 120.0(4) . . ?
C3 C4 C5 117.3(4) . . ?
C3 C4 C16 122.3(4) . . ?
C5 C4 C16 119.1(4) . . ?
C35 C14 C15 120.9(4) . . ?
C13 C14 C35 118.4(4) . . ?
C13 C14 C15 119.3(4) . . ?
C42 C46 C49 122.8(4) . . ?
C42 C46 C47 118.8(4) . . ?
C47 C46 C49 118.4(4) . . ?
C41 C36 C35 121.5(4) . . ?
C37 C36 C35 122.3(4) . . ?
C37 C36 C41 116.2(4) . . ?
C46 C42 C41 124.3(4) . . ?
C43 C42 C41 116.6(4) . . ?
C43 C42 C46 119.1(4) . . ?
C13 C6 H6 120.2 . . ?
C13 C6 C10 119.7(5) . . ?
C10 C6 H6 120.2 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C14 C15 C16 112.5(4) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C2 C1 C7 121.2(4) . . ?
C9 C1 C2 117.7(4) . . ?
C9 C1 C7 120.1(4) . . ?
C18 C17 C3 120.8(4) . . ?
C22 C17 C3 121.0(4) . . ?
C22 C17 C18 118.2(4) . . ?
C17 C18 C23 123.0(4) . . ?
C19 C18 C23 118.4(4) . . ?
C19 C18 C17 118.5(4) . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C53 120.6(5) . . ?
C53 C50 H50 119.7 . . ?
C35 C11 H11 118.5 . . ?
C35 C11 C10 122.9(4) . . ?
C10 C11 H11 118.5 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.7(5) . . ?
C31 C30 H30 119.1 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(5) . . ?
C26 C25 H25 120.3 . . ?
C17 C22 H22 118.5 . . ?
C21 C22 C17 122.9(4) . . ?
C21 C22 H22 118.5 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C4 C16 C15 112.8(4) . . ?
C4 C16 H16A 109.0 . . ?
C4 C16 H16B 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C1 C7 H7A 109.3 . . ?
C1 C7 H7B 109.3 . . ?
C1 C7 C8 111.8(4) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C36 C37 H37 118.2 . . ?
C38 C37 C36 123.6(4) . . ?
C38 C37 H37 118.2 . . ?
C49 C48 H48 120.5 . . ?
C51 C48 C49 118.9(5) . . ?
C51 C48 H48 120.5 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 118.9(5) . . ?
C32 C31 H31 120.5 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(4) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C14 C13 H13 119.5 . . ?
C6 C13 C14 121.0(4) . . ?
C6 C13 H13 119.5 . . ?
C28 C27 H27 118.8 . . ?
C26 C27 C28 122.5(5) . . ?
C26 C27 H27 118.8 . . ?
C46 C47 H47 119.2 . . ?
C45 C47 C46 121.6(5) . . ?
C45 C47 H47 119.2 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(4) . . ?
C39 C38 H38 120.2 . . ?
C6 C10 C8 118.7(5) . . ?
C11 C10 C6 117.1(4) . . ?
C11 C10 C8 122.9(4) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.7 . . ?
C48 C51 H51 119.5 . . ?
C52 C51 C48 120.9(5) . . ?
C52 C51 H51 119.5 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(5) . . ?
C45 C44 H44 119.7 . . ?
C29 C34 H34 120.3 . . ?
C33 C34 C29 119.5(5) . . ?
C33 C34 H34 120.3 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(5) . . ?
C53 C52 H52 120.0 . . ?
C47 C45 C44 119.3(4) . . ?
C47 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C22 C21 C20 118.3(5) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C41 C40 H40 118.9 . . ?
C41 C40 C39 122.2(5) . . ?
C39 C40 H40 118.9 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33 119.6 . . ?
C38 C39 C40 118.9(5) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.8 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C10 C8 C7 112.7(4) . . ?
C10 C8 H8A 109.1 . . ?
C10 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C50 C53 H53 120.0 . . ?
C52 C53 C50 120.0(6) . . ?
C52 C53 H53 120.0 . . ?

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
C102 C99 C100 C98 174.7(4) . . . . ?
C102 C105 C106 C107 1.8(7) . . . . ?
C102 C103 C104 C107 0.5(7) . . . . ?
C63 C90 C91 C101 2.1(6) . . . . ?
C63 C90 C91 C93 -176.1(4) . . . . ?
C63 C90 C95 C94 175.3(4) . . . . ?
C63 C65 C64 C61 -16.1(6) . . . . ?
C63 C65 C70 C69 86.5(5) . . . . ?
C63 C62 C60 C61 -14.0(6) . . . . ?
C63 C62 C60 C59 152.7(4) . . . . ?
C84 C79 C77 C76 -4.1(7) . . . . ?
C84 C79 C77 C83 178.9(4) . . . . ?
C84 C79 C80 C81 -178.6(4) . . . . ?
C84 C85 C89 C86 -1.2(7) . . . . ?
C79 C84 C85 C89 -178.9(4) . . . . ?
C79 C84 C88 C87 -179.6(4) . . . . ?
C79 C77 C76 C71 64.3(6) . . . . ?
C79 C77 C76 C74 -116.4(5) . . . . ?
C79 C77 C83 C82 -1.3(7) . . . . ?
C79 C80 C81 C82 0.4(8) . . . . ?
C90 C63 C65 C64 -169.1(4) . . . . ?
C90 C63 C65 C70 23.6(6) . . . . ?
C90 C63 C62 C60 -176.5(4) . . . . ?
C90 C91 C93 C92 0.2(7) . . . . ?
C90 C95 C94 C92 1.6(7) . . . . ?
C71 C67 C66 C68 -166.7(4) . . . . ?
C71 C67 C66 C69 27.5(6) . . . . ?
C71 C67 C56 C55 179.3(4) . . . . ?
C71 C72 C73 C75 -0.8(7) . . . . ?
C71 C76 C74 C75 -2.0(7) . . . . ?
C67 C71 C72 C73 -176.8(4) . . . . ?
C67 C71 C76 C77 -2.5(7) . . . . ?
C67 C71 C76 C74 178.1(4) . . . . ?
C67 C66 C68 C57 -13.6(6) . . . . ?
C67 C66 C69 C70 86.8(5) . . . . ?
C67 C56 C55 C57 -12.1(6) . . . . ?
C67 C56 C55 C58 155.2(4) . . . . ?
C65 C63 C90 C91 55.8(6) . . . . ?
C65 C63 C90 C95 -122.6(4) . . . . ?
C65 C63 C62 C60 -2.3(6) . . . . ?
C65 C64 C61 C60 -0.4(7) . . . . ?
C65 C70 C69 C66 7.0(6) . . . . ?
C77 C79 C80 C81 -0.5(7) . . . . ?
C77 C76 C74 C75 178.6(4) . . . . ?
C66 C67 C56 C55 -3.7(6) . . . . ?
C66 C68 C57 C55 -2.4(6) . . . . ?
C56 C67 C66 C68 16.4(6) . . . . ?
C56 C67 C66 C69 -149.5(4) . . . . ?
C56 C55 C58 C59 -106.4(5) . . . . ?
C72 C71 C67 C66 -125.0(5) . . . . ?
C72 C71 C67 C56 51.9(6) . . . . ?
C72 C71 C76 C77 -178.9(4) . . . . ?
C72 C71 C76 C74 1.8(7) . . . . ?
C101 C99 C100 C98 -2.7(7) . . . . ?
C101 C91 C93 C92 -178.1(4) . . . . ?
C101 C96 C97 C98 -1.7(8) . . . . ?
C99 C102 C105 C106 172.3(4) . . . . ?
C99 C102 C103 C104 -173.3(4) . . . . ?
C99 C101 C91 C90 59.9(6) . . . . ?
C99 C101 C91 C93 -121.8(5) . . . . ?
C99 C101 C96 C97 -1.6(7) . . . . ?
C99 C100 C98 C97 -0.7(8) . . . . ?
C105 C102 C99 C101 59.1(6) . . . . ?
C105 C102 C99 C100 -118.2(5) . . . . ?
C105 C102 C103 C104 1.4(7) . . . . ?
C105 C106 C107 C104 0.1(7) . . . . ?
C76 C71 C67 C66 58.7(6) . . . . ?
C76 C71 C67 C56 -124.4(5) . . . . ?
C76 C71 C72 C73 -0.4(7) . . . . ?
C76 C77 C83 C82 -178.5(4) . . . . ?
C76 C74 C75 C73 0.8(8) . . . . ?
C64 C65 C70 C69 -80.5(5) . . . . ?
C64 C61 C60 C62 15.2(6) . . . . ?
C64 C61 C60 C59 -151.6(4) . . . . ?
C103 C102 C99 C101 -126.2(5) . . . . ?
C103 C102 C99 C100 56.5(6) . . . . ?
C103 C102 C105 C106 -2.5(6) . . . . ?
C91 C90 C95 C94 -3.2(6) . . . . ?
C91 C101 C99 C102 6.9(7) . . . . ?
C91 C101 C99 C100 -175.9(4) . . . . ?
C91 C101 C96 C97 178.0(5) . . . . ?
C85 C84 C79 C77 44.8(6) . . . . ?
C85 C84 C79 C80 -137.2(4) . . . . ?
C85 C84 C88 C87 -0.3(6) . . . . ?
C85 C89 C86 C87 -1.1(7) . . . . ?
C68 C66 C69 C70 -79.1(5) . . . . ?
C68 C57 C55 C56 15.0(6) . . . . ?
C68 C57 C55 C58 -152.3(4) . . . . ?
C70 C65 C64 C61 151.7(4) . . . . ?
C80 C79 C77 C76 177.9(4) . . . . ?
C80 C79 C77 C83 0.9(6) . . . . ?
C80 C81 C82 C83 -0.7(7) . . . . ?
C74 C75 C73 C72 0.6(8) . . . . ?
C81 C82 C83 C77 1.2(7) . . . . ?
C106 C107 C104 C103 -1.3(7) . . . . ?
C62 C63 C90 C91 -130.4(4) . . . . ?
C62 C63 C90 C95 51.2(5) . . . . ?
C62 C63 C65 C64 16.9(5) . . . . ?
C62 C63 C65 C70 -150.4(4) . . . . ?
C62 C60 C59 C58 -105.0(5) . . . . ?
C57 C55 C58 C59 60.4(6) . . . . ?
C61 C60 C59 C58 61.1(6) . . . . ?
C69 C66 C68 C57 153.3(4) . . . . ?
C100 C98 C97 C96 2.9(8) . . . . ?
C95 C90 C91 C101 -179.4(4) . . . . ?
C95 C90 C91 C93 2.4(6) . . . . ?
C83 C77 C76 C71 -118.7(5) . . . . ?
C83 C77 C76 C74 60.7(6) . . . . ?
C60 C59 C58 C55 21.4(7) . . . . ?
C96 C101 C99 C102 -173.4(5) . . . . ?
C96 C101 C99 C100 3.8(7) . . . . ?
C96 C101 C91 C90 -119.7(5) . . . . ?
C96 C101 C91 C93 58.5(6) . . . . ?
C88 C84 C79 C77 -136.0(4) . . . . ?
C88 C84 C79 C80 42.0(6) . . . . ?
C88 C84 C85 C89 1.9(6) . . . . ?
C88 C87 C86 C89 2.6(8) . . . . ?
C93 C92 C94 C95 1.1(7) . . . . ?
C94 C92 C93 C91 -2.0(7) . . . . ?
C86 C87 C88 C84 -1.9(7) . . . . ?
C3 C2 C1 C9 -14.4(6) . . . . ?
C3 C2 C1 C7 154.1(4) . . . . ?
C3 C4 C16 C15 103.6(5) . . . . ?
C3 C17 C18 C23 -2.0(7) . . . . ?
C3 C17 C18 C19 -179.5(4) . . . . ?
C3 C17 C22 C21 -178.7(4) . . . . ?
C35 C14 C15 C16 101.4(5) . . . . ?
C35 C14 C13 C6 -14.9(6) . . . . ?
C35 C36 C37 C38 173.0(4) . . . . ?
C35 C11 C10 C6 -13.0(6) . . . . ?
C35 C11 C10 C8 154.0(4) . . . . ?
C2 C3 C4 C5 16.2(6) . . . . ?
C2 C3 C4 C16 -150.7(4) . . . . ?
C2 C3 C17 C18 -128.9(4) . . . . ?
C2 C3 C17 C22 50.3(6) . . . . ?
C2 C1 C7 C8 -75.9(6) . . . . ?
C23 C28 C27 C26 0.1(7) . . . . ?
C23 C18 C19 C20 -179.1(4) . . . . ?
C29 C28 C27 C26 -179.3(5) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C29 C34 C33 C32 -1.0(8) . . . . ?
C5 C9 C1 C2 15.6(6) . . . . ?
C5 C9 C1 C7 -153.0(4) . . . . ?
C5 C4 C16 C15 -63.0(5) . . . . ?
C49 C46 C42 C41 6.3(7) . . . . ?
C49 C46 C42 C43 -175.4(4) . . . . ?
C49 C46 C47 C45 178.7(5) . . . . ?
C49 C50 C53 C52 0.0(7) . . . . ?
C49 C48 C51 C52 0.7(7) . . . . ?
C9 C5 C4 C3 -15.1(6) . . . . ?
C9 C5 C4 C16 152.2(4) . . . . ?
C9 C1 C7 C8 92.3(5) . . . . ?
C28 C23 C18 C17 61.3(6) . . . . ?
C28 C23 C18 C19 -121.2(5) . . . . ?
C28 C23 C24 C25 -1.6(7) . . . . ?
C28 C29 C30 C31 -178.8(4) . . . . ?
C28 C29 C34 C33 179.5(4) . . . . ?
C41 C36 C37 C38 -4.3(6) . . . . ?
C41 C42 C43 C44 174.1(5) . . . . ?
C41 C40 C39 C38 -1.7(8) . . . . ?
C4 C3 C2 C1 -1.7(6) . . . . ?
C4 C3 C17 C18 56.2(6) . . . . ?
C4 C3 C17 C22 -124.6(5) . . . . ?
C4 C5 C9 C1 -0.9(6) . . . . ?
C14 C35 C36 C41 58.1(5) . . . . ?
C14 C35 C36 C37 -119.1(5) . . . . ?
C14 C35 C11 C10 -2.8(6) . . . . ?
C14 C15 C16 C4 -19.8(6) . . . . ?
C46 C49 C50 C53 -175.9(4) . . . . ?
C46 C49 C48 C51 175.5(4) . . . . ?
C46 C42 C43 C44 -4.3(7) . . . . ?
C46 C47 C45 C44 -2.3(8) . . . . ?
C36 C35 C14 C15 23.6(6) . . . . ?
C36 C35 C14 C13 -170.0(4) . . . . ?
C36 C35 C11 C10 -176.3(4) . . . . ?
C36 C41 C42 C46 61.0(6) . . . . ?
C36 C41 C42 C43 -117.3(5) . . . . ?
C36 C41 C40 C39 0.6(7) . . . . ?
C36 C37 C38 C39 3.3(7) . . . . ?
C42 C41 C36 C35 1.7(6) . . . . ?
C42 C41 C36 C37 179.0(4) . . . . ?
C42 C41 C40 C39 -176.2(5) . . . . ?
C42 C46 C47 C45 -1.3(7) . . . . ?
C42 C43 C44 C45 0.8(8) . . . . ?
C6 C10 C8 C7 95.1(5) . . . . ?
C15 C14 C13 C6 151.8(4) . . . . ?
C1 C7 C8 C10 -17.0(6) . . . . ?
C17 C3 C2 C1 -176.8(4) . . . . ?
C17 C3 C4 C5 -168.9(4) . . . . ?
C17 C3 C4 C16 24.2(6) . . . . ?
C17 C18 C19 C20 -1.5(7) . . . . ?
C17 C22 C21 C20 -2.0(8) . . . . ?
C18 C23 C28 C29 -0.7(7) . . . . ?
C18 C23 C28 C27 -180.0(4) . . . . ?
C18 C23 C24 C25 179.2(4) . . . . ?
C18 C17 C22 C21 0.5(7) . . . . ?
C18 C19 C20 C21 0.0(8) . . . . ?
C50 C49 C46 C42 -130.4(5) . . . . ?
C50 C49 C46 C47 49.6(6) . . . . ?
C50 C49 C48 C51 -0.7(6) . . . . ?
C11 C35 C14 C15 -149.8(4) . . . . ?
C11 C35 C14 C13 16.7(5) . . . . ?
C11 C35 C36 C41 -128.7(4) . . . . ?
C11 C35 C36 C37 54.1(5) . . . . ?
C11 C10 C8 C7 -71.6(6) . . . . ?
C30 C29 C28 C23 42.1(7) . . . . ?
C30 C29 C28 C27 -138.6(5) . . . . ?
C30 C29 C34 C33 0.0(7) . . . . ?
C30 C31 C32 C33 -0.6(8) . . . . ?
C25 C26 C27 C28 -0.4(8) . . . . ?
C22 C17 C18 C23 178.7(4) . . . . ?
C22 C17 C18 C19 1.2(7) . . . . ?
C24 C23 C28 C29 -179.8(4) . . . . ?
C24 C23 C28 C27 0.9(6) . . . . ?
C24 C23 C18 C17 -119.6(5) . . . . ?
C24 C23 C18 C19 57.9(6) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C37 C38 C39 C40 -0.2(7) . . . . ?
C48 C49 C46 C42 53.3(6) . . . . ?
C48 C49 C46 C47 -126.6(5) . . . . ?
C48 C49 C50 C53 0.3(7) . . . . ?
C48 C51 C52 C53 -0.3(7) . . . . ?
C19 C20 C21 C22 1.8(8) . . . . ?
C26 C25 C24 C23 1.3(7) . . . . ?
C13 C14 C15 C16 -64.9(5) . . . . ?
C13 C6 C10 C11 14.9(6) . . . . ?
C13 C6 C10 C8 -152.5(4) . . . . ?
C47 C46 C42 C41 -173.8(4) . . . . ?
C47 C46 C42 C43 4.5(7) . . . . ?
C10 C6 C13 C14 -1.2(6) . . . . ?
C43 C44 C45 C47 2.5(8) . . . . ?
C51 C52 C53 C50 -0.1(7) . . . . ?
C34 C29 C28 C23 -137.4(5) . . . . ?
C34 C29 C28 C27 41.9(6) . . . . ?
C34 C29 C30 C31 0.7(7) . . . . ?
C34 C33 C32 C31 1.3(8) . . . . ?
C40 C41 C36 C35 -175.1(4) . . . . ?
C40 C41 C36 C37 2.2(6) . . . . ?
C40 C41 C42 C46 -122.3(5) . . . . ?
C40 C41 C42 C43 59.4(6) . . . . ?

_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_special_instructions 'No special instructions were received'
_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 1.409
_oxdiff_exptl_absorpt_empirical_full_min 0.694
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8219(18)
2 0.1781(18)

####################################################################### 
# 
# 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_20220621-T4-s
_database_code_depnum_ccdc_archive 'CCDC 2297222'
loop_
_audit_author_name
_audit_author_address
'Ryo Inoue'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C64 H48'
_chemical_formula_sum            'C66 H50 Cl6'
_chemical_formula_weight         1055.848
_chemical_absolute_configuration syn
_chemical_oxdiff_formula         C64H48
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

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

_symmetry_Int_Tables_number      1
_cell_length_a                   9.6478(3)
_cell_length_b                   10.0343(3)
_cell_length_c                   14.7985(6)
_cell_angle_alpha                104.808(3)
_cell_angle_beta                 99.837(3)
_cell_angle_gamma                101.640(3)
_cell_volume                     1318.61(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9393
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2200
_cell_measurement_theta_min      2.2050
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       plate
_exptl_crystal_F_000             549.124
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.9849
_diffrn_reflns_Laue_measured_fraction_max 0.8517
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12809
_diffrn_reflns_point_group_measured_fraction_full 0.7167
_diffrn_reflns_point_group_measured_fraction_max 0.5849
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         31.20
_diffrn_reflns_theta_min         2.17
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9849
_diffrn_measured_fraction_theta_max 0.8517
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    3.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    3.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0126765000
_diffrn_orient_matrix_UB_12      -0.0066152000
_diffrn_orient_matrix_UB_13      -0.0465749000
_diffrn_orient_matrix_UB_21      0.0099261000
_diffrn_orient_matrix_UB_22      0.0745364000
_diffrn_orient_matrix_UB_23      0.0085707000
_diffrn_orient_matrix_UB_31      0.0755261000
_diffrn_orient_matrix_UB_32      0.0112481000
_diffrn_orient_matrix_UB_33      0.0189396000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.318
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              19
_reflns_limit_l_min              -20
_reflns_number_gt                8808
_reflns_number_total             9994
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.7034
_refine_diff_density_min         -0.4658
_refine_diff_density_rms         0.0779
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.42(2)
_refine_ls_d_res_high            0.6860
_refine_ls_d_res_low             9.3735
_refine_ls_goodness_of_fit_ref   1.0377
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    96
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9994
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.0377
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1617P)²+0.4990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2259
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01Z(H3), C1(H1a)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00b,H00d), C011(H01a,H01b), C014(H01c,H01d), C018(H01e,H01f)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00G(H00G), C00I(H00I), C00L(H00L), C00O(H00O),
 C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C010(H010),
 C012(H012), C013(H013), C015(H015), C016(H016), C019(H019), C01A(H01g),
 C01B(H01h), C01C(H01i), C01D(H01j), C01F(H01k), C01H(H01l), C01I(H01m),
 C01J(H01n), C01K(H01o), C01L(H01p), C01M(H01q), C01N(H01r), C01O(H01s),
 C01P(H01t), C01Q(H01u), C01R(H01v), C01S(H01w), C01T(H01x), C01U(H01y),
 C01V(H01z), C01W(H01), C01X(H1), C01Y(H2)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Cl01 Cl -0.26593(16) -0.13782(13) -0.47775(11) 0.0673(4) Uani 1.000000 .
Cl02 Cl -1.02718(17) -1.14911(16) -1.23854(13) 0.0735(5) Uani 1.000000 .
Cl03 Cl -0.7855(2) -1.03607(17) -1.31010(16) 0.1136(10) Uani 1.000000 .
Cl04 Cl -0.0842(2) 0.14568(19) -0.40476(18) 0.1380(15) Uani 1.000000 .
Cl05 Cl -0.3117(2) 0.0491(2) -0.31225(14) 0.1279(13) Uani 1.000000 .
C007 C -0.2327(4) -0.4642(4) 0.0121(2) 0.0232(6) Uani 1.000000 .
C008 C -0.1592(4) -0.3636(4) -0.0252(2) 0.0214(6) Uani 1.000000 .
C009 C -0.3396(4) -0.2509(3) -0.1066(2) 0.0195(6) Uani 1.000000 .
C00A C -0.3672(4) -0.1260(4) -0.1222(3) 0.0255(7) Uani 1.000000 .
H00A H -0.4543(4) -0.1327(4) -0.1662(3) 0.0306(8) Uiso 1.000000 R
C00B C -0.5744(4) -0.7663(3) -0.5140(2) 0.0212(6) Uani 1.000000 .
C00C C -0.4861(4) -0.3772(4) -0.3704(2) 0.0225(6) Uani 1.000000 .
H00C H -0.4048(4) -0.2961(4) -0.3461(2) 0.0269(8) Uiso 1.000000 R
C00D C -0.4181(4) -0.5102(3) -0.2140(2) 0.0201(6) Uani 1.000000 .
C00E C -0.4499(4) -0.3883(3) -0.1586(2) 0.0210(6) Uani 1.000000 .
C00F C -0.2102(4) -0.2398(3) -0.0416(2) 0.0214(6) Uani 1.000000 .
C00G C -0.2726(5) 0.0067(4) -0.0760(3) 0.0318(8) Uani 1.000000 .
H00G H -0.2932(5) 0.0894(4) -0.0891(3) 0.0382(10) Uiso 1.000000 R
C00H C -0.5857(4) -0.6226(3) -0.4614(2) 0.0204(6) Uani 1.000000 .
C00I C -0.5107(4) -0.7789(4) -0.8409(3) 0.0291(8) Uani 1.000000 .
H00I H -0.4511(4) -0.6845(4) -0.8247(3) 0.0349(9) Uiso 1.000000 R
C00J C -0.5937(4) -0.5723(4) -0.6742(2) 0.0219(6) Uani 1.000000 .
C00K C -0.7094(4) -0.5088(4) -0.2183(3) 0.0261(7) Uani 1.000000 .
C00L C -0.5976(4) -0.3908(4) -0.1638(2) 0.0228(6) Uani 1.000000 .
H00L H -0.6214(4) -0.3085(4) -0.1286(2) 0.0273(8) Uiso 1.000000 R
C00M C -0.3186(4) -0.5367(4) -0.3670(2) 0.0236(7) Uani 1.000000 .
H00b H -0.3211(4) -0.6379(4) -0.3961(2) 0.0283(8) Uiso 1.000000 R
H00d H -0.2399(4) -0.4771(4) -0.3854(2) 0.0283(8) Uiso 1.000000 R
C00N C -0.4884(4) -0.7877(4) -0.5819(2) 0.0225(6) Uani 1.000000 .
C00O C -0.6524(4) -0.8845(4) -0.4949(3) 0.0281(7) Uani 1.000000 .
H00O H -0.7105(4) -0.8710(4) -0.4493(3) 0.0337(9) Uiso 1.000000 R
C00P C -0.4368(4) -0.5654(4) -0.6387(2) 0.0221(6) Uani 1.000000 .
C00Q C -0.2310(4) -0.2238(4) 0.1838(3) 0.0290(8) Uani 1.000000 .
C00R C -0.4630(4) -0.5107(3) -0.4068(2) 0.0204(6) Uani 1.000000 .
C00S C -0.6468(4) -0.4585(4) -0.6303(3) 0.0265(7) Uani 1.000000 .
H00S H -0.5833(4) -0.3816(4) -0.5787(3) 0.0318(9) Uiso 1.000000 R
C00T C -0.3902(4) -0.6675(4) -0.6009(2) 0.0233(7) Uani 1.000000 .
C00U C -0.6735(4) -0.6361(4) -0.2528(3) 0.0260(7) Uani 1.000000 .
H00U H -0.7475(4) -0.7231(4) -0.2784(3) 0.0311(8) Uiso 1.000000 R
C00V C -0.0270(4) -0.3779(4) -0.0489(2) 0.0252(7) Uani 1.000000 .
H00V H 0.0257(4) -0.3074(4) -0.0714(2) 0.0303(8) Uiso 1.000000 R
C00W C -0.7439(4) -0.4772(4) -0.4015(3) 0.0247(7) Uani 1.000000 .
C00X C -0.2416(4) -0.6591(4) -0.5790(3) 0.0287(8) Uani 1.000000 .
H00X H -0.2094(4) -0.7311(4) -0.5569(3) 0.0344(9) Uiso 1.000000 R
C00Y C -0.6255(4) -0.3586(4) -0.3683(2) 0.0244(7) Uani 1.000000 .
H00Y H -0.6388(4) -0.2659(4) -0.3444(2) 0.0293(8) Uiso 1.000000 R
C00Z C -0.3649(4) -0.4519(4) 0.0483(3) 0.0248(7) Uani 1.000000 .
C010 C -0.5290(4) -0.6361(4) -0.2498(3) 0.0250(7) Uani 1.000000 .
H010 H -0.5051(4) -0.7240(4) -0.2727(3) 0.0300(8) Uiso 1.000000 R
C011 C -0.2829(4) -0.5012(4) -0.2536(3) 0.0228(6) Uani 1.000000 .
H01a H -0.2303(4) -0.5687(4) -0.2349(3) 0.0274(8) Uiso 1.000000 R
H01b H -0.2178(4) -0.4038(4) -0.2244(3) 0.0274(8) Uiso 1.000000 R
C012 C -0.1472(5) 0.0173(4) -0.0103(3) 0.0338(8) Uani 1.000000 .
H012 H -0.0822(5) 0.1081(4) 0.0235(3) 0.0406(10) Uiso 1.000000 R
C013 C -0.4876(4) -0.9287(4) -0.6293(3) 0.0285(8) Uani 1.000000 .
H013 H -0.4313(4) -0.9442(4) -0.6760(3) 0.0342(9) Uiso 1.000000 R
C014 C -0.8591(4) -0.4931(5) -0.2581(3) 0.0317(8) Uani 1.000000 .
H01c H -0.9335(4) -0.5784(5) -0.2601(3) 0.0380(10) Uiso 1.000000 R
H01d H -0.8766(4) -0.4091(5) -0.2139(3) 0.0380(10) Uiso 1.000000 R
C015 C -0.7895(4) -0.4557(4) -0.6601(3) 0.0311(8) Uani 1.000000 .
H015 H -0.8233(4) -0.3770(4) -0.6299(3) 0.0373(10) Uiso 1.000000 R
C016 C -0.5664(5) -1.0443(4) -0.6098(3) 0.0355(9) Uani 1.000000 .
H016 H -0.5652(5) -1.1384(4) -0.6430(3) 0.0426(11) Uiso 1.000000 R
C017 C -0.6387(4) -0.8045(4) -0.8081(3) 0.0260(7) Uani 1.000000 .
C018 C -0.8790(4) -0.4749(4) -0.3628(3) 0.0308(8) Uani 1.000000 .
H01e H -0.9038(4) -0.3833(4) -0.3609(3) 0.0370(10) Uiso 1.000000 R
H01f H -0.9612(4) -0.5527(4) -0.4072(3) 0.0370(10) Uiso 1.000000 R
C019 C -0.3331(4) -0.4519(4) -0.6465(3) 0.0303(8) Uani 1.000000 .
H019 H -0.3641(4) -0.3801(4) -0.6695(3) 0.0364(9) Uiso 1.000000 R
C01A C -0.6473(5) -1.0220(4) -0.5413(3) 0.0333(8) Uani 1.000000 .
H01g H -0.6994(5) -1.1009(4) -0.5259(3) 0.0399(10) Uiso 1.000000 R
C01B C -0.4928(4) -0.5600(4) 0.0056(3) 0.0298(8) Uani 1.000000 .
H01h H -0.4928(4) -0.6396(4) -0.0455(3) 0.0358(9) Uiso 1.000000 R
C01C C -0.1168(4) -0.1047(4) 0.0060(3) 0.0276(7) Uani 1.000000 .
H01i H -0.0298(4) -0.0963(4) 0.0507(3) 0.0332(9) Uiso 1.000000 R
C01D C -0.7245(4) -0.6038(4) -0.4569(2) 0.0245(7) Uani 1.000000 .
H01j H -0.8076(4) -0.6795(4) -0.4925(2) 0.0294(8) Uiso 1.000000 R
C01E C -0.6867(4) -0.6835(4) -0.7506(3) 0.0236(7) Uani 1.000000 .
C01F C -0.1397(4) -0.5479(5) -0.5890(3) 0.0331(8) Uani 1.000000 .
H01k H -0.0390(4) -0.5444(5) -0.5737(3) 0.0397(10) Uiso 1.000000 R
C01G C -0.3636(4) -0.3367(4) 0.1267(3) 0.0264(7) Uani 1.000000 .
C01H C -0.4717(5) -0.8924(5) -0.8973(3) 0.0403(10) Uani 1.000000 .
H01l H -0.3844(5) -0.8747(5) -0.9188(3) 0.0484(12) Uiso 1.000000 R
C01I C 0.0286(4) -0.4926(5) -0.0402(3) 0.0330(8) Uani 1.000000 .
H01m H 0.1177(4) -0.5009(5) -0.0574(3) 0.0396(10) Uiso 1.000000 R
C01J C -0.1756(5) -0.5809(4) 0.0188(3) 0.0325(8) Uani 1.000000 .
H01n H -0.2270(5) -0.6523(4) 0.0412(3) 0.0390(10) Uiso 1.000000 R
C01K C -0.0463(5) -0.5940(5) -0.0066(3) 0.0376(9) Uani 1.000000 .
H01o H -0.0093(5) -0.6730(5) -0.0007(3) 0.0451(11) Uiso 1.000000 R
C01L C 0.0117(5) -0.0098(5) 0.3031(3) 0.0426(10) Uani 1.000000 .
H01p H 0.0940(5) 0.0623(5) 0.3443(3) 0.0511(13) Uiso 1.000000 R
C01M C -0.0983(4) -0.2543(5) 0.2141(3) 0.0314(8) Uani 1.000000 .
H01q H -0.0913(4) -0.3500(5) 0.1938(3) 0.0377(9) Uiso 1.000000 R
C01N C -0.8313(4) -0.6812(4) -0.7788(3) 0.0313(8) Uani 1.000000 .
H01r H -0.8960(4) -0.7586(4) -0.8295(3) 0.0375(10) Uiso 1.000000 R
C01O C -0.6219(5) -0.4413(5) 0.1098(3) 0.0392(10) Uani 1.000000 .
H01s H -0.7093(5) -0.4366(5) 0.1304(3) 0.0471(12) Uiso 1.000000 R
C01P C -0.6201(4) -0.5539(5) 0.0362(3) 0.0372(9) Uani 1.000000 .
H01t H -0.7062(4) -0.6285(5) 0.0057(3) 0.0446(11) Uiso 1.000000 R
C01Q C -0.1841(4) -0.4430(5) -0.6209(3) 0.0368(9) Uani 1.000000 .
H01u H -0.1143(4) -0.3649(5) -0.6255(3) 0.0442(11) Uiso 1.000000 R
C01R C -0.2360(5) -0.0826(5) 0.2160(3) 0.0390(10) Uani 1.000000 .
H01v H -0.3247(5) -0.0586(5) 0.1974(3) 0.0468(12) Uiso 1.000000 R
C01S C 0.0213(5) -0.1506(5) 0.2720(3) 0.0384(9) Uani 1.000000 .
H01w H 0.1102(5) -0.1741(5) 0.2909(3) 0.0460(11) Uiso 1.000000 R
C01T C -0.8826(4) -0.5681(5) -0.7342(3) 0.0325(8) Uani 1.000000 .
H01x H -0.9815(4) -0.5680(5) -0.7545(3) 0.0390(10) Uiso 1.000000 R
C01U C -0.6809(5) -1.0550(5) -0.8908(3) 0.0409(10) Uani 1.000000 .
H01y H -0.7385(5) -1.1502(5) -0.9069(3) 0.0491(12) Uiso 1.000000 R
C01V C -0.7252(5) -0.9429(4) -0.8348(3) 0.0339(8) Uani 1.000000 .
H01z H -0.8141(5) -0.9620(4) -0.8153(3) 0.0407(10) Uiso 1.000000 R
C01W C -0.4959(4) -0.3334(5) 0.1546(3) 0.0371(9) Uani 1.000000 .
H01 H -0.4985(4) -0.2549(5) 0.2057(3) 0.0445(11) Uiso 1.000000 R
C01X C -0.1158(6) 0.0250(5) 0.2746(4) 0.0459(11) Uani 1.000000 .
H1 H -0.1218(6) 0.1210(5) 0.2946(4) 0.0550(14) Uiso 1.000000 R
C01Y C -0.5560(6) -1.0287(5) -0.9225(3) 0.0445(11) Uani 1.000000 .
H2 H -0.5282(6) -1.1049(5) -0.9618(3) 0.0534(14) Uiso 1.000000 R
C01Z C -0.2589(7) 0.0397(6) -0.4196(5) 0.0607(16) Uani 1.000000 .
H3 H -0.3295(7) 0.0718(6) -0.4615(5) 0.0728(19) Uiso 1.000000 R
Cl1 Cl -0.7667(2) -0.9721(2) -1.10785(18) 0.1483(15) Uani 1.000000 .
C1 C -0.8790(8) -1.0019(7) -1.2186(5) 0.0695(18) Uani 1.000000 .
H1a H -0.9160(8) -0.9158(7) -1.2190(5) 0.083(2) Uiso 1.000000 R


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
Cl01 C01Z 1.751(6) . ?
Cl02 C1 1.759(7) . ?
Cl03 C1 1.752(7) . ?
Cl04 C01Z 1.747(7) . ?
Cl05 C01Z 1.735(7) . ?
C007 C008 1.399(5) . ?
C007 C00Z 1.480(4) . ?
C007 C01J 1.409(5) . ?
C008 C00F 1.485(5) . ?
C008 C00V 1.404(4) . ?
C009 C00A 1.399(5) . ?
C009 C00E 1.487(5) . ?
C009 C00F 1.406(5) . ?
C00A H00A 0.9500 . ?
C00A C00G 1.380(5) . ?
C00B C00H 1.488(4) . ?
C00B C00N 1.411(4) . ?
C00B C00O 1.391(5) . ?
C00C H00C 0.9500 . ?
C00C C00R 1.388(4) . ?
C00C C00Y 1.399(5) . ?
C00D C00E 1.409(4) . ?
C00D C010 1.393(5) . ?
C00D C011 1.514(4) . ?
C00E C00L 1.409(4) . ?
C00F C01C 1.396(5) . ?
C00G H00G 0.9500 . ?
C00G C012 1.383(7) . ?
C00H C00R 1.410(5) . ?
C00H C01D 1.400(4) . ?
C00I H00I 0.9500 . ?
C00I C017 1.403(5) . ?
C00I C01H 1.389(5) . ?
C00J C00P 1.496(5) . ?
C00J C00S 1.400(4) . ?
C00J C01E 1.390(5) . ?
C00K C00L 1.384(5) . ?
C00K C00U 1.385(5) . ?
C00K C014 1.519(5) . ?
C00L H00L 0.9500 . ?
C00M H00b 0.9900 . ?
C00M H00d 0.9900 . ?
C00M C00R 1.518(5) . ?
C00M C011 1.584(5) . ?
C00N C00T 1.495(5) . ?
C00N C013 1.411(4) . ?
C00O H00O 0.9500 . ?
C00O C01A 1.390(5) . ?
C00P C00T 1.400(5) . ?
C00P C019 1.399(5) . ?
C00Q C01G 1.481(6) . ?
C00Q C01M 1.402(5) . ?
C00Q C01R 1.388(6) . ?
C00S H00S 0.9500 . ?
C00S C015 1.381(5) . ?
C00T C00X 1.396(5) . ?
C00U H00U 0.9500 . ?
C00U C010 1.387(5) . ?
C00V H00V 0.9500 . ?
C00V C01I 1.390(5) . ?
C00W C00Y 1.387(5) . ?
C00W C018 1.512(5) . ?
C00W C01D 1.392(5) . ?
C00X H00X 0.9500 . ?
C00X C01F 1.388(6) . ?
C00Y H00Y 0.9500 . ?
C00Z C01B 1.394(5) . ?
C00Z C01G 1.409(5) . ?
C010 H010 0.9500 . ?
C011 H01a 0.9900 . ?
C011 H01b 0.9900 . ?
C012 H012 0.9500 . ?
C012 C01C 1.384(6) . ?
C013 H013 0.9500 . ?
C013 C016 1.378(6) . ?
C014 H01c 0.9900 . ?
C014 H01d 0.9900 . ?
C014 C018 1.591(6) . ?
C015 H015 0.9500 . ?
C015 C01T 1.379(6) . ?
C016 H016 0.9500 . ?
C016 C01A 1.382(6) . ?
C017 C01E 1.499(4) . ?
C017 C01V 1.386(6) . ?
C018 H01e 0.9900 . ?
C018 H01f 0.9900 . ?
C019 H019 0.9500 . ?
C019 C01Q 1.402(6) . ?
C01A H01g 0.9500 . ?
C01B H01h 0.9500 . ?
C01B C01P 1.386(5) . ?
C01C H01i 0.9500 . ?
C01D H01j 0.9500 . ?
C01E C01N 1.392(5) . ?
C01F H01k 0.9500 . ?
C01F C01Q 1.371(6) . ?
C01G C01W 1.411(5) . ?
C01H H01l 0.9500 . ?
C01H C01Y 1.363(7) . ?
C01I H01m 0.9500 . ?
C01I C01K 1.375(6) . ?
C01J H01n 0.9500 . ?
C01J C01K 1.384(5) . ?
C01K H01o 0.9500 . ?
C01L H01p 0.9500 . ?
C01L C01S 1.397(7) . ?
C01L C01X 1.373(7) . ?
C01M H01q 0.9500 . ?
C01M C01S 1.368(6) . ?
C01N H01r 0.9500 . ?
C01N C01T 1.388(5) . ?
C01O H01s 0.9500 . ?
C01O C01P 1.360(7) . ?
C01O C01W 1.384(7) . ?
C01P H01t 0.9500 . ?
C01Q H01u 0.9500 . ?
C01R H01v 0.9500 . ?
C01R C01X 1.391(7) . ?
C01S H01w 0.9500 . ?
C01T H01x 0.9500 . ?
C01U H01y 0.9500 . ?
C01U C01V 1.404(5) . ?
C01U C01Y 1.367(7) . ?
C01V H01z 0.9500 . ?
C01W H01 0.9500 . ?
C01X H1 0.9500 . ?
C01Y H2 0.9500 . ?
C01Z H3 1.0000 . ?
Cl1 C1 1.721(8) . ?
C1 H1a 1.0000 . ?

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
C00Z C007 C008 123.3(3) . . ?
C01J C007 C008 118.5(3) . . ?
C01J C007 C00Z 118.1(3) . . ?
C00F C008 C007 124.7(3) . . ?
C00V C008 C007 118.8(3) . . ?
C00V C008 C00F 116.4(3) . . ?
C00E C009 C00A 118.2(3) . . ?
C00F C009 C00A 118.4(3) . . ?
C00F C009 C00E 123.4(3) . . ?
H00A C00A C009 118.8(2) . . ?
C00G C00A C009 122.4(4) . . ?
C00G C00A H00A 118.8(2) . . ?
C00N C00B C00H 123.0(3) . . ?
C00O C00B C00H 118.2(3) . . ?
C00O C00B C00N 118.8(3) . . ?
C00R C00C H00C 119.0(2) . . ?
C00Y C00C H00C 119.0(2) . . ?
C00Y C00C C00R 121.9(3) . . ?
C010 C00D C00E 117.8(3) . . ?
C011 C00D C00E 122.1(3) . . ?
C011 C00D C010 118.7(3) . . ?
C00D C00E C009 124.1(3) . . ?
C00L C00E C009 117.7(3) . . ?
C00L C00E C00D 117.5(3) . . ?
C009 C00F C008 124.3(3) . . ?
C01C C00F C008 116.9(3) . . ?
C01C C00F C009 118.6(3) . . ?
H00G C00G C00A 120.5(2) . . ?
C012 C00G C00A 119.0(4) . . ?
C012 C00G H00G 120.5(2) . . ?
C00R C00H C00B 122.8(3) . . ?
C01D C00H C00B 118.0(3) . . ?
C01D C00H C00R 118.7(3) . . ?
C017 C00I H00I 120.2(2) . . ?
C01H C00I H00I 120.2(3) . . ?
C01H C00I C017 119.6(4) . . ?
C00S C00J C00P 118.0(3) . . ?
C01E C00J C00P 123.0(3) . . ?
C01E C00J C00S 118.9(3) . . ?
C00U C00K C00L 117.7(3) . . ?
C014 C00K C00L 121.0(3) . . ?
C014 C00K C00U 119.8(3) . . ?
C00K C00L C00E 122.4(3) . . ?
H00L C00L C00E 118.82(18) . . ?
H00L C00L C00K 118.82(18) . . ?
H00d C00M H00b 107.9 . . ?
C00R C00M H00b 109.12(17) . . ?
C00R C00M H00d 109.12(19) . . ?
C011 C00M H00b 109.12(18) . . ?
C011 C00M H00d 109.12(18) . . ?
C011 C00M C00R 112.4(2) . . ?
C00T C00N C00B 122.9(3) . . ?
C013 C00N C00B 118.6(3) . . ?
C013 C00N C00T 118.4(3) . . ?
H00O C00O C00B 119.29(19) . . ?
C01A C00O C00B 121.4(3) . . ?
C01A C00O H00O 119.3(2) . . ?
C00T C00P C00J 123.4(3) . . ?
C019 C00P C00J 117.3(3) . . ?
C019 C00P C00T 119.3(3) . . ?
C01M C00Q C01G 122.3(4) . . ?
C01R C00Q C01G 120.7(3) . . ?
C01R C00Q C01M 116.8(4) . . ?
C00H C00R C00C 117.3(3) . . ?
C00M C00R C00C 118.4(3) . . ?
C00M C00R C00H 122.5(3) . . ?
H00S C00S C00J 119.2(2) . . ?
C015 C00S C00J 121.5(4) . . ?
C015 C00S H00S 119.2(2) . . ?
C00P C00T C00N 124.9(3) . . ?
C00X C00T C00N 116.4(3) . . ?
C00X C00T C00P 118.7(3) . . ?
H00U C00U C00K 120.1(2) . . ?
C010 C00U C00K 119.7(3) . . ?
C010 C00U H00U 120.1(2) . . ?
H00V C00V C008 119.2(2) . . ?
C01I C00V C008 121.6(4) . . ?
C01I C00V H00V 119.2(2) . . ?
C018 C00W C00Y 120.1(3) . . ?
C01D C00W C00Y 117.8(3) . . ?
C01D C00W C018 121.1(3) . . ?
H00X C00X C00T 119.3(2) . . ?
C01F C00X C00T 121.4(4) . . ?
C01F C00X H00X 119.3(2) . . ?
C00W C00Y C00C 119.1(3) . . ?
H00Y C00Y C00C 120.4(2) . . ?
H00Y C00Y C00W 120.44(18) . . ?
C01B C00Z C007 118.9(3) . . ?
C01G C00Z C007 121.9(3) . . ?
C01G C00Z C01B 119.1(3) . . ?
C00U C010 C00D 121.6(3) . . ?
H010 C010 C00D 119.22(19) . . ?
H010 C010 C00U 119.2(2) . . ?
C00M C011 C00D 112.8(3) . . ?
H01a C011 C00D 109.04(19) . . ?
H01a C011 C00M 109.04(17) . . ?
H01b C011 C00D 109.04(17) . . ?
H01b C011 C00M 109.04(18) . . ?
H01b C011 H01a 107.8 . . ?
H012 C012 C00G 120.1(2) . . ?
C01C C012 C00G 119.8(4) . . ?
C01C C012 H012 120.1(2) . . ?
H013 C013 C00N 119.2(2) . . ?
C016 C013 C00N 121.7(3) . . ?
C016 C013 H013 119.2(2) . . ?
H01c C014 C00K 108.8(2) . . ?
H01d C014 C00K 108.8(2) . . ?
H01d C014 H01c 107.7 . . ?
C018 C014 C00K 113.6(3) . . ?
C018 C014 H01c 108.8(2) . . ?
C018 C014 H01d 108.8(2) . . ?
H015 C015 C00S 120.3(2) . . ?
C01T C015 C00S 119.4(3) . . ?
C01T C015 H015 120.3(2) . . ?
H016 C016 C013 120.3(2) . . ?
C01A C016 C013 119.3(3) . . ?
C01A C016 H016 120.3(2) . . ?
C01E C017 C00I 120.7(3) . . ?
C01V C017 C00I 118.9(3) . . ?
C01V C017 C01E 120.3(3) . . ?
C014 C018 C00W 112.7(3) . . ?
H01e C018 C00W 109.1(2) . . ?
H01e C018 C014 109.1(2) . . ?
H01f C018 C00W 109.1(2) . . ?
H01f C018 C014 109.1(2) . . ?
H01f C018 H01e 107.8 . . ?
H019 C019 C00P 119.6(2) . . ?
C01Q C019 C00P 120.8(4) . . ?
C01Q C019 H019 119.6(3) . . ?
C016 C01A C00O 120.2(4) . . ?
H01g C01A C00O 119.9(2) . . ?
H01g C01A C016 119.9(2) . . ?
H01h C01B C00Z 119.3(2) . . ?
C01P C01B C00Z 121.5(4) . . ?
C01P C01B H01h 119.3(3) . . ?
C012 C01C C00F 121.8(4) . . ?
H01i C01C C00F 119.1(2) . . ?
H01i C01C C012 119.1(2) . . ?
C00W C01D C00H 121.7(3) . . ?
H01j C01D C00H 119.2(2) . . ?
H01j C01D C00W 119.2(2) . . ?
C017 C01E C00J 123.5(3) . . ?
C01N C01E C00J 119.1(3) . . ?
C01N C01E C017 117.3(3) . . ?
H01k C01F C00X 120.0(2) . . ?
C01Q C01F C00X 120.1(3) . . ?
C01Q C01F H01k 120.0(2) . . ?
C00Z C01G C00Q 123.9(3) . . ?
C01W C01G C00Q 118.5(3) . . ?
C01W C01G C00Z 117.6(4) . . ?
H01l C01H C00I 119.3(3) . . ?
C01Y C01H C00I 121.4(4) . . ?
C01Y C01H H01l 119.3(2) . . ?
H01m C01I C00V 120.3(2) . . ?
C01K C01I C00V 119.4(3) . . ?
C01K C01I H01m 120.3(2) . . ?
H01n C01J C007 119.3(2) . . ?
C01K C01J C007 121.5(4) . . ?
C01K C01J H01n 119.3(2) . . ?
C01J C01K C01I 120.0(4) . . ?
H01o C01K C01I 120.0(2) . . ?
H01o C01K C01J 120.0(2) . . ?
C01S C01L H01p 119.8(3) . . ?
C01X C01L H01p 119.8(3) . . ?
C01X C01L C01S 120.4(4) . . ?
H01q C01M C00Q 119.0(2) . . ?
C01S C01M C00Q 122.0(4) . . ?
C01S C01M H01q 119.0(3) . . ?
H01r C01N C01E 119.4(2) . . ?
C01T C01N C01E 121.3(4) . . ?
C01T C01N H01r 119.4(2) . . ?
C01P C01O H01s 120.1(2) . . ?
C01W C01O H01s 120.1(2) . . ?
C01W C01O C01P 119.7(4) . . ?
C01O C01P C01B 120.1(4) . . ?
H01t C01P C01B 120.0(3) . . ?
H01t C01P C01O 120.0(2) . . ?
C01F C01Q C019 119.5(4) . . ?
H01u C01Q C019 120.2(3) . . ?
H01u C01Q C01F 120.2(2) . . ?
H01v C01R C00Q 118.8(2) . . ?
C01X C01R C00Q 122.3(4) . . ?
C01X C01R H01v 118.8(3) . . ?
C01M C01S C01L 119.4(4) . . ?
H01w C01S C01L 120.3(3) . . ?
H01w C01S C01M 120.3(3) . . ?
C01N C01T C015 119.7(4) . . ?
H01x C01T C015 120.1(2) . . ?
H01x C01T C01N 120.1(2) . . ?
C01V C01U H01y 119.6(3) . . ?
C01Y C01U H01y 119.6(3) . . ?
C01Y C01U C01V 120.8(4) . . ?
C01U C01V C017 119.8(4) . . ?
H01z C01V C017 120.1(2) . . ?
H01z C01V C01U 120.1(3) . . ?
C01O C01W C01G 121.9(4) . . ?
H01 C01W C01G 119.0(2) . . ?
H01 C01W C01O 119.0(2) . . ?
C01R C01X C01L 119.0(4) . . ?
H1 C01X C01L 120.5(3) . . ?
H1 C01X C01R 120.5(3) . . ?
C01U C01Y C01H 119.5(4) . . ?
H2 C01Y C01H 120.2(2) . . ?
H2 C01Y C01U 120.2(3) . . ?
Cl04 C01Z Cl01 109.0(4) . . ?
Cl05 C01Z Cl01 109.1(3) . . ?
Cl05 C01Z Cl04 113.5(3) . . ?
H3 C01Z Cl01 108.4(2) . . ?
H3 C01Z Cl04 108.4(2) . . ?
H3 C01Z Cl05 108.4(2) . . ?
Cl03 C1 Cl02 109.6(4) . . ?
Cl1 C1 Cl02 108.6(4) . . ?
Cl1 C1 Cl03 111.0(4) . . ?
H1a C1 Cl02 109.2(2) . . ?
H1a C1 Cl03 109.2(2) . . ?
H1a C1 Cl1 109.2(2) . . ?

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
C007 C008 C00F C009 -63.5(4) . . . . ?
C007 C008 C00F C01C 121.5(4) . . . . ?
C007 C008 C00V C01I 3.0(4) . . . . ?
C007 C00Z C01B C01P -179.7(4) . . . . ?
C007 C00Z C01G C00Q -4.1(4) . . . . ?
C007 C00Z C01G C01W 178.9(4) . . . . ?
C007 C01J C01K C01I -0.8(5) . . . . ?
C008 C00F C009 C00A -173.6(3) . . . . ?
C008 C00F C009 C00E 7.5(4) . . . . ?
C008 C00F C01C C012 174.3(3) . . . . ?
C008 C00V C01I C01K -0.8(4) . . . . ?
C009 C00A C00G C012 -1.4(4) . . . . ?
C009 C00E C00D C010 173.0(3) . . . . ?
C009 C00E C00D C011 -20.9(4) . . . . ?
C009 C00E C00L C00K 173.5(3) . . . . ?
C009 C00F C01C C012 -0.9(4) . . . . ?
C00A C00G C012 C01C 1.8(4) . . . . ?
C00B C00H C00R C00C 172.7(3) . . . . ?
C00B C00H C00R C00M -22.4(4) . . . . ?
C00B C00H C01D C00W 173.7(3) . . . . ?
C00B C00N C00T C00P -63.9(4) . . . . ?
C00B C00N C00T C00X 116.4(4) . . . . ?
C00B C00N C013 C016 -1.0(4) . . . . ?
C00B C00O C01A C016 -1.7(5) . . . . ?
C00C C00R C00H C01D -15.2(4) . . . . ?
C00C C00R C00M C011 54.5(3) . . . . ?
C00C C00Y C00W C018 153.0(3) . . . . ?
C00C C00Y C00W C01D -15.6(4) . . . . ?
C00D C00E C00L C00K 2.0(4) . . . . ?
C00D C010 C00U C00K -0.9(4) . . . . ?
C00D C011 C00M C00R 24.2(3) . . . . ?
C00E C00L C00K C00U 12.9(4) . . . . ?
C00E C00L C00K C014 -153.3(3) . . . . ?
C00F C01C C012 C00G -0.7(4) . . . . ?
C00H C00R C00M C011 -110.2(3) . . . . ?
C00H C01D C00W C00Y 14.4(4) . . . . ?
C00H C01D C00W C018 -154.1(3) . . . . ?
C00I C017 C01E C00J -46.0(4) . . . . ?
C00I C017 C01E C01N 131.4(4) . . . . ?
C00I C017 C01V C01U 2.4(5) . . . . ?
C00I C01H C01Y C01U -0.8(6) . . . . ?
C00J C00P C00T C00N -6.2(4) . . . . ?
C00J C00P C00T C00X 173.5(3) . . . . ?
C00J C00P C019 C01Q -175.8(3) . . . . ?
C00J C00S C015 C01T 0.8(4) . . . . ?
C00J C01E C017 C01V 138.2(4) . . . . ?
C00J C01E C01N C01T 2.1(4) . . . . ?
C00K C014 C018 C00W 0.1(4) . . . . ?
C00N C00T C00P C019 175.4(3) . . . . ?
C00N C00T C00X C01F -176.6(3) . . . . ?
C00N C013 C016 C01A -0.7(5) . . . . ?
C00O C01A C016 C013 2.0(5) . . . . ?
C00P C00T C00X C01F 3.7(4) . . . . ?
C00P C019 C01Q C01F 0.9(4) . . . . ?
C00Q C01G C00Z C01B 173.6(4) . . . . ?
C00Q C01G C01W C01O -174.7(4) . . . . ?
C00Q C01M C01S C01L 0.7(5) . . . . ?
C00Q C01R C01X C01L -1.2(5) . . . . ?
C00S C015 C01T C01N -1.1(5) . . . . ?
C00T C00X C01F C01Q 0.0(4) . . . . ?
C00V C01I C01K C01J -0.3(5) . . . . ?
C00X C01F C01Q C019 -2.3(4) . . . . ?
C00Z C01B C01P C01O -0.5(5) . . . . ?
C00Z C01G C01W C01O 2.4(4) . . . . ?
C015 C01T C01N C01E -0.3(5) . . . . ?
C017 C01E C01N C01T -175.4(4) . . . . ?
C017 C01V C01U C01Y -2.5(5) . . . . ?
C01B C01P C01O C01W -0.6(5) . . . . ?
C01G C01W C01O C01P -0.4(5) . . . . ?
C01H C01Y C01U C01V 1.7(6) . . . . ?


_olex2_exptl_crystal_mounting_method Fiber
_olex2_submission_special_instructions 'No special instructions were received'
_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 2.611
_oxdiff_exptl_absorpt_empirical_full_min 0.577
