# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_raj25u
_database_code_depnum_ccdc_archive 'CCDC 2039941'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2021-02-20 downloaded from the CCDC.
;
_audit_creation_date             2015-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C62 H48'
_chemical_formula_sum            'C62 H48'
_chemical_formula_weight         793.00
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C62 H48 (C2 H4 Cl2)2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, -z+1/2'
7 '-y+1/2, -x+1/2, z+1/2'
8 'y+1/2, x+1/2, z+1/2'

_cell_length_a                   15.21984(10)
_cell_length_b                   15.21984(10)
_cell_length_c                   23.2343(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5382.07(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14355
_cell_measurement_temperature    99.8(4)
_cell_measurement_theta_max      73.7650
_cell_measurement_theta_min      2.8870
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.4635
_exptl_crystal_size_mid          0.2418
_exptl_crystal_size_min          0.1755
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26252
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.24
_diffrn_reflns_theta_min         3.47
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -124.00  -79.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -71.00   33.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987   57.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
  3 omega -124.00  -79.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega   24.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000 -150.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00  142.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
  8 omega -115.00  -12.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
  9 omega -115.00  -12.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
 10 omega    1.00   83.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       41.3987  -99.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 11 omega   47.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   15.0000    0.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0625033000
_diffrn_orient_matrix_UB_12      -0.0795991000
_diffrn_orient_matrix_UB_13      -0.0014581000
_diffrn_orient_matrix_UB_21      0.0755620000
_diffrn_orient_matrix_UB_22      -0.0602052000
_diffrn_orient_matrix_UB_23      0.0197804000
_diffrn_orient_matrix_UB_31      -0.0250861000
_diffrn_orient_matrix_UB_32      0.0170054000
_diffrn_orient_matrix_UB_33      0.0632552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_number_gt                4856
_reflns_number_total             5219
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0767P)²+2.2590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1565
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C11(H11), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.5000 0.5000 0.70189(16) 0.0377(8) Uani 1 d . . 2 S T P
C2 C 0.5000 0.5000 0.76111(17) 0.0392(8) Uani 1 d . . 2 S T P
C3 C 0.56786(16) 0.44955(18) 0.79182(10) 0.0379(5) Uani 1 d . . 1 . . .
C4 C 0.61666(16) 0.38593(17) 0.76117(11) 0.0365(5) Uani 1 d . . 1 . . .
C5 C 0.59354(15) 0.36577(16) 0.70235(10) 0.0339(5) Uani 1 d . . 1 . . .
C6 C 0.53673(14) 0.42447(15) 0.67164(10) 0.0311(5) Uani 1 d . . 1 . . .
C7 C 0.62557(15) 0.28854(16) 0.67389(11) 0.0364(5) Uani 1 d . . 1 . . .
H7 H 0.6651 0.2504 0.6933 0.044 Uiso 1 calc . . 1 R . .
C8 C 0.59898(15) 0.26929(15) 0.61813(12) 0.0359(5) Uani 1 d . . 1 . . .
C9 C 0.53988(15) 0.32561(15) 0.59023(10) 0.0312(5) Uani 1 d . . 1 . . .
C10 C 0.50979(13) 0.40156(14) 0.61656(9) 0.0281(4) Uani 1 d . . 1 . . .
H10 H 0.4700 0.4387 0.5965 0.034 Uiso 1 calc . . 1 R . .
C11 C 0.68838(17) 0.34207(17) 0.78854(11) 0.0393(5) Uani 1 d . . 1 . . .
H11 H 0.7212 0.2992 0.7680 0.047 Uiso 1 calc . . 1 R . .
C12 C 0.70974(17) 0.36176(18) 0.84420(11) 0.0405(6) Uani 1 d . . 1 . . .
C13 C 0.66174(16) 0.42868(16) 0.87447(11) 0.0359(5) Uani 1 d . . 1 . . .
C14 C 0.59176(17) 0.47220(19) 0.84878(12) 0.0415(6) Uani 1 d . . 1 . . .
H14 H 0.5605 0.5164 0.8691 0.050 Uiso 1 calc . . 1 R . .
C15 C 0.57175(15) 0.21009(15) 0.52759(12) 0.0362(5) Uani 1 d . . 1 . . .
C16 C 0.56601(16) 0.16215(16) 0.47718(11) 0.0384(5) Uani 1 d . . 1 . . .
H16 H 0.5988 0.1094 0.4732 0.046 Uiso 1 calc . . 1 R . .
C17 C 0.51258(16) 0.19052(16) 0.43221(12) 0.0394(5) Uani 1 d . . 1 . . .
H17 H 0.5072 0.1562 0.3982 0.047 Uiso 1 calc . . 1 R . .
C18 C 0.46632(17) 0.27068(17) 0.43737(12) 0.0389(5) Uani 1 d . . 1 . . .
H18 H 0.4320 0.2914 0.4060 0.047 Uiso 1 calc . . 1 R . .
C19 C 0.47054(15) 0.31904(14) 0.48748(11) 0.0329(5) Uani 1 d . . 1 . . .
H19 H 0.4386 0.3724 0.4912 0.039 Uiso 1 calc . . 1 R . .
C20 C 0.52267(15) 0.28815(15) 0.53281(11) 0.0335(5) Uani 1 d . . 1 . . .
C21 C 0.77258(16) 0.38421(17) 0.93606(11) 0.0377(5) Uani 1 d . . 1 . . .
C22 C 0.82532(18) 0.38522(18) 0.98479(12) 0.0445(6) Uani 1 d . . 1 . . .
H22 H 0.8759 0.3489 0.9873 0.053 Uiso 1 calc . . 1 R . .
C23 C 0.8022(2) 0.44060(19) 1.02961(12) 0.0525(8) Uani 1 d . . 1 . . .
H23 H 0.8372 0.4408 1.0635 0.063 Uiso 1 calc . . 1 R . .
C24 C 0.72992(18) 0.49565(17) 1.02677(13) 0.0445(6) Uani 1 d . . 1 . . .
H24 H 0.7158 0.5329 1.0583 0.053 Uiso 1 calc . . 1 R . .
C25 C 0.67788(17) 0.49595(17) 0.97723(11) 0.0406(5) Uani 1 d . . 1 . . .
H25 H 0.6281 0.5334 0.9746 0.049 Uiso 1 calc . . 1 R . .
C26 C 0.70023(17) 0.44019(17) 0.93134(12) 0.0411(6) Uani 1 d . . 1 . . .
C27 C 0.62801(16) 0.19534(16) 0.57987(11) 0.0371(5) Uani 1 d . . 1 . . .
C28 C 0.78326(15) 0.32875(16) 0.88168(11) 0.0382(5) Uani 1 d . . 1 . . .
C29 C 0.72691(16) 0.20584(17) 0.56474(11) 0.0398(5) Uani 1 d . . 1 . . .
H29A H 0.7627 0.1909 0.5984 0.060 Uiso 1 calc . . 1 GR . .
H29B H 0.7386 0.2668 0.5534 0.060 Uiso 1 calc . . 1 GR . .
H29C H 0.7419 0.1665 0.5328 0.060 Uiso 1 calc . . 1 GR . .
C30 C 0.61365(17) 0.10353(17) 0.60678(14) 0.0459(6) Uani 1 d . . 1 . . .
H30A H 0.5508 0.0944 0.6139 0.069 Uiso 1 calc . . 1 GR . .
H30B H 0.6458 0.0997 0.6432 0.069 Uiso 1 calc . . 1 GR . .
H30C H 0.6352 0.0583 0.5803 0.069 Uiso 1 calc . . 1 GR . .
C31 C 0.87260(16) 0.3415(2) 0.85324(13) 0.0460(6) Uani 1 d . . 1 . . .
H31A H 0.8876 0.4041 0.8531 0.069 Uiso 1 calc . . 1 GR . .
H31B H 0.8703 0.3198 0.8136 0.069 Uiso 1 calc . . 1 GR . .
H31C H 0.9173 0.3088 0.8748 0.069 Uiso 1 calc . . 1 GR . .
C32 C 0.7709(2) 0.23002(18) 0.89695(13) 0.0502(7) Uani 1 d . . 1 . . .
H32A H 0.7787 0.1943 0.8622 0.075 Uiso 1 calc . . 1 GR . .
H32B H 0.7117 0.2208 0.9124 0.075 Uiso 1 calc . . 1 GR . .
H32C H 0.8145 0.2128 0.9258 0.075 Uiso 1 calc . . 1 GR . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.376(5) . ?
C1 C6 1.459(3) 3_665 ?
C1 C6 1.459(3) . ?
C2 C3 1.471(3) 3_665 ?
C2 C3 1.471(3) . ?
C3 C4 1.413(4) . ?
C3 C14 1.415(4) . ?
C4 C5 1.444(3) . ?
C4 C11 1.429(3) . ?
C5 C6 1.434(3) . ?
C5 C7 1.434(3) . ?
C6 C10 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 C9 1.401(3) . ?
C8 C27 1.501(3) . ?
C9 C10 1.386(3) . ?
C9 C20 1.474(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.367(4) . ?
C12 C13 1.437(4) . ?
C12 C28 1.504(3) . ?
C13 C14 1.389(3) . ?
C13 C26 1.456(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 C20 1.409(3) . ?
C15 C27 1.503(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.414(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(3) . ?
C21 C22 1.388(4) . ?
C21 C26 1.397(4) . ?
C21 C28 1.528(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(4) . ?
C27 C29 1.554(3) . ?
C27 C30 1.546(3) . ?
C28 C31 1.524(3) . ?
C28 C32 1.555(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.81(16) . 3_665 ?
C2 C1 C6 118.81(16) . . ?
C6 C1 C6 122.4(3) 3_665 . ?
C1 C2 C3 119.00(17) . 3_665 ?
C1 C2 C3 119.00(17) . . ?
C3 C2 C3 122.0(3) 3_665 . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 C14 120.2(2) . . ?
C14 C3 C2 120.4(3) . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 C11 119.8(2) . . ?
C11 C4 C5 120.5(2) . . ?
C6 C5 C4 119.1(2) . . ?
C6 C5 C7 119.1(2) . . ?
C7 C5 C4 121.8(2) . . ?
C5 C6 C1 118.8(2) . . ?
C10 C6 C1 121.9(2) . . ?
C10 C6 C5 118.7(2) . . ?
C5 C7 H7 119.9 . . ?
C8 C7 C5 120.3(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 C27 128.7(2) . . ?
C9 C8 C27 111.9(2) . . ?
C8 C9 C20 107.2(2) . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 C20 131.6(2) . . ?
C6 C10 H10 119.4 . . ?
C9 C10 C6 121.3(2) . . ?
C9 C10 H10 119.4 . . ?
C4 C11 H11 120.0 . . ?
C12 C11 C4 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 C28 130.6(2) . . ?
C13 C12 C28 109.4(2) . . ?
C12 C13 C26 109.0(2) . . ?
C14 C13 C12 121.2(2) . . ?
C14 C13 C26 129.9(3) . . ?
C3 C14 H14 120.6 . . ?
C13 C14 C3 118.9(3) . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C20 119.0(2) . . ?
C16 C15 C27 129.9(2) . . ?
C20 C15 C27 111.0(2) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(2) . . ?
C20 C19 H19 120.6 . . ?
C15 C20 C9 108.1(2) . . ?
C19 C20 C9 130.7(2) . . ?
C19 C20 C15 121.3(2) . . ?
C22 C21 C26 120.9(3) . . ?
C22 C21 C28 128.2(2) . . ?
C26 C21 C28 110.9(2) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.3(3) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(3) . . ?
C26 C25 H25 120.5 . . ?
C21 C26 C13 108.4(2) . . ?
C21 C26 C25 120.0(2) . . ?
C25 C26 C13 131.6(2) . . ?
C8 C27 C15 101.47(19) . . ?
C8 C27 C29 110.0(2) . . ?
C8 C27 C30 113.4(2) . . ?
C15 C27 C29 110.7(2) . . ?
C15 C27 C30 112.4(2) . . ?
C30 C27 C29 108.75(19) . . ?
C12 C28 C21 102.4(2) . . ?
C12 C28 C31 111.7(2) . . ?
C12 C28 C32 111.4(2) . . ?
C21 C28 C32 109.4(2) . . ?
C31 C28 C21 112.5(2) . . ?
C31 C28 C32 109.3(2) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -15.6(3) . . . . ?
C1 C2 C3 C14 156.13(18) . . . . ?
C1 C6 C10 C9 -174.62(19) . . . . ?
C2 C1 C6 C5 -17.9(2) . . . . ?
C2 C1 C6 C10 153.74(16) . . . . ?
C2 C3 C4 C5 -5.9(4) . . . . ?
C2 C3 C4 C11 174.1(2) . . . . ?
C2 C3 C14 C13 -173.9(2) . . . . ?
C3 C2 C3 C4 164.4(3) 3_665 . . . ?
C3 C2 C3 C14 -23.87(18) 3_665 . . . ?
C3 C4 C5 C6 15.2(4) . . . . ?
C3 C4 C5 C7 -164.6(2) . . . . ?
C3 C4 C11 C12 -0.1(4) . . . . ?
C4 C3 C14 C13 -2.2(4) . . . . ?
C4 C5 C6 C1 -3.5(3) . . . . ?
C4 C5 C6 C10 -175.5(2) . . . . ?
C4 C5 C7 C8 177.3(2) . . . . ?
C4 C11 C12 C13 -2.0(4) . . . . ?
C4 C11 C12 C28 -177.0(3) . . . . ?
C5 C4 C11 C12 179.9(2) . . . . ?
C5 C6 C10 C9 -2.9(3) . . . . ?
C5 C7 C8 C9 -0.7(3) . . . . ?
C5 C7 C8 C27 176.4(2) . . . . ?
C6 C1 C2 C3 27.44(16) 3_665 . . 3_665 ?
C6 C1 C2 C3 -152.57(16) 3_665 . . . ?
C6 C1 C2 C3 27.44(16) . . . . ?
C6 C1 C2 C3 -152.56(16) . . . 3_665 ?
C6 C1 C6 C5 162.1(2) 3_665 . . . ?
C6 C1 C6 C10 -26.26(16) 3_665 . . . ?
C6 C5 C7 C8 -2.5(3) . . . . ?
C7 C5 C6 C1 176.25(19) . . . . ?
C7 C5 C6 C10 4.3(3) . . . . ?
C7 C8 C9 C10 2.1(3) . . . . ?
C7 C8 C9 C20 -179.0(2) . . . . ?
C7 C8 C27 C15 177.5(2) . . . . ?
C7 C8 C27 C29 -65.3(3) . . . . ?
C7 C8 C27 C30 56.7(3) . . . . ?
C8 C9 C10 C6 -0.3(3) . . . . ?
C8 C9 C20 C15 0.1(3) . . . . ?
C8 C9 C20 C19 -178.3(2) . . . . ?
C9 C8 C27 C15 -5.3(3) . . . . ?
C9 C8 C27 C29 112.0(2) . . . . ?
C9 C8 C27 C30 -126.0(2) . . . . ?
C10 C9 C20 C15 178.8(2) . . . . ?
C10 C9 C20 C19 0.3(4) . . . . ?
C11 C4 C5 C6 -164.9(2) . . . . ?
C11 C4 C5 C7 15.4(4) . . . . ?
C11 C12 C13 C14 2.1(4) . . . . ?
C11 C12 C13 C26 -176.9(2) . . . . ?
C11 C12 C28 C21 175.0(3) . . . . ?
C11 C12 C28 C31 54.3(4) . . . . ?
C11 C12 C28 C32 -68.2(4) . . . . ?
C12 C13 C14 C3 0.1(4) . . . . ?
C12 C13 C26 C21 2.0(3) . . . . ?
C12 C13 C26 C25 -179.5(3) . . . . ?
C13 C12 C28 C21 -0.4(3) . . . . ?
C13 C12 C28 C31 -121.1(2) . . . . ?
C13 C12 C28 C32 116.4(2) . . . . ?
C14 C3 C4 C5 -177.7(2) . . . . ?
C14 C3 C4 C11 2.3(4) . . . . ?
C14 C13 C26 C21 -176.8(3) . . . . ?
C14 C13 C26 C25 1.7(5) . . . . ?
C15 C16 C17 C18 2.3(4) . . . . ?
C16 C15 C20 C9 179.5(2) . . . . ?
C16 C15 C20 C19 -1.8(3) . . . . ?
C16 C15 C27 C8 -178.3(2) . . . . ?
C16 C15 C27 C29 65.0(3) . . . . ?
C16 C15 C27 C30 -56.8(3) . . . . ?
C16 C17 C18 C19 -2.9(4) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C18 C19 C20 C9 179.5(2) . . . . ?
C18 C19 C20 C15 1.3(4) . . . . ?
C20 C9 C10 C6 -178.8(2) . . . . ?
C20 C15 C16 C17 0.0(3) . . . . ?
C20 C15 C27 C8 5.3(3) . . . . ?
C20 C15 C27 C29 -111.5(2) . . . . ?
C20 C15 C27 C30 126.7(2) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C22 C21 C26 C13 176.1(2) . . . . ?
C22 C21 C26 C25 -2.6(4) . . . . ?
C22 C21 C28 C12 -176.6(2) . . . . ?
C22 C21 C28 C31 -56.5(3) . . . . ?
C22 C21 C28 C32 65.2(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C13 -177.1(2) . . . . ?
C24 C25 C26 C21 1.3(4) . . . . ?
C26 C13 C14 C3 178.8(2) . . . . ?
C26 C21 C22 C23 2.6(4) . . . . ?
C26 C21 C28 C12 1.7(3) . . . . ?
C26 C21 C28 C31 121.8(2) . . . . ?
C26 C21 C28 C32 -116.5(2) . . . . ?
C27 C8 C9 C10 -175.4(2) . . . . ?
C27 C8 C9 C20 3.4(3) . . . . ?
C27 C15 C16 C17 -176.2(2) . . . . ?
C27 C15 C20 C9 -3.6(3) . . . . ?
C27 C15 C20 C19 175.1(2) . . . . ?
C28 C12 C13 C14 178.0(2) . . . . ?
C28 C12 C13 C26 -0.9(3) . . . . ?
C28 C21 C22 C23 -179.2(2) . . . . ?
C28 C21 C26 C13 -2.4(3) . . . . ?
C28 C21 C26 C25 178.9(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.000 -0.808 0.250 816.9 366.4 ?
2 -0.204 0.289 0.750 816.9 366.4 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 -6 0 0.1263 8.0000 -6.0000 0.0000 -0.0224 0.9657 -0.3027
-8 6 0 0.0883 -8.0000 6.0000 -0.0000 0.0224 -0.9657 0.3027
7 7 0 0.0877 7.0000 7.0000 0.0000 -0.9947 0.1075 -0.0566
-7 -7 0 0.0877 -7.0000 -7.0000 -0.0000 0.9947 -0.1075 0.0566
3 0 -14 0.1937 3.0000 -0.0000 -14.0000 -0.1671 -0.0502 -0.9608
-4 4 12 0.1514 -4.0000 4.0000 12.0000 -0.0859 -0.3057 0.9274
2 -1 15 0.2571 2.0000 -1.0000 15.0000 -0.0673 0.5080 0.8817
2 -1 -15 0.1973 2.0000 -1.0000 -15.0000 -0.0235 -0.0854 -1.0160
-3 3 -13 0.1988 -3.0000 3.0000 -13.0000 -0.0323 -0.6644 -0.6960

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_raj26b
_database_code_depnum_ccdc_archive 'CCDC 2039944'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2021-02-20 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C66 H56 O4'
_chemical_formula_sum            'C66 H56 O4'
_chemical_formula_weight         913.11
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66H56O4 C2 H4 Cl4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   18.64163(18)
_cell_length_b                   22.60353(19)
_cell_length_c                   27.5670(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11615.82(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21948
_cell_measurement_temperature    99.95(10)
_cell_measurement_theta_max      73.3710
_cell_measurement_theta_min      3.2530
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.6965
_exptl_crystal_size_mid          0.0779
_exptl_crystal_size_min          0.0478
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            65960
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.27
_diffrn_reflns_theta_min         3.21
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   35.00   1.0000   15.0400
omega____ theta____ kappa____ phi______ frames
    -      -41.5237   37.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega -118.00  -15.00   1.0000   15.0400
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -37.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   99.00   1.0000   15.0400
omega____ theta____ kappa____ phi______ frames
    -       41.5237 -125.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega   94.00  178.00   1.0000   60.1600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   94.00  178.00   1.0000   60.1600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00   90.00   1.0000   60.1600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   70.00   1.0000   60.1600
omega____ theta____ kappa____ phi______ frames
    -      108.2878 -110.0000  -69.0000 40

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   90.00   1.0000   60.1600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00   90.00   1.0000   60.1600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
 10 omega -115.00  -12.00   1.0000   15.0400
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -57.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 11 omega -120.00  -45.00   1.0000   15.0400
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -77.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega  101.00  178.00   1.0000   60.1600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
 13 omega   78.00  145.00   1.0000   60.1600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000   90.0000 67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0310142000
_diffrn_orient_matrix_UB_12      -0.0123899000
_diffrn_orient_matrix_UB_13      0.0507702000
_diffrn_orient_matrix_UB_21      -0.0765623000
_diffrn_orient_matrix_UB_22      0.0065529000
_diffrn_orient_matrix_UB_23      -0.0203225000
_diffrn_orient_matrix_UB_31      -0.0018393000
_diffrn_orient_matrix_UB_32      -0.0667186000
_diffrn_orient_matrix_UB_33      -0.0114824000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_number_gt                18161
_reflns_number_total             22347
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         22347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1003P)²+1.4615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1799
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C21(H21), C24(H24), C31(H31), C34(H34), C41(H41),
 C44(H44), C52(H52), C54(H54), C55(H55), C62(H62), C64(H64), C65(H65), C72(H72),
  C74(H74), C75(H75), C82(H82), C84(H84), C85(H85), C11A(H11A), C14A(H14A),
 C21A(H21A), C24A(H24A), C31A(H31A), C34A(H34A), C41A(H41A), C44A(H44A),
 C52A(H52A), C54A(H54A), C55A(H55A), C62A(H62A), C64A(H64A), C65A(H65A),
 C72A(H72A), C74A(H74A), C75A(H75A), C82A(H82A), C84A(H84A), C85A(H85A)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C), C77(H77A,H77B,H77C),
 C87(H87A,H87B,H87C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C26A(H26D,
 H26E,H26F), C27A(H27D,H27E,H27F), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F),
 C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F), C57A(H57D,H57E,H57F), C67A(H67D,
 H67E,H67F), C77A(H77D,H77E,H77F), C87A(H87D,H87E,H87F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.43707(14) 0.01566(10) 0.55538(9) 0.0395(5) Uani 1 d . . .
O2 O 0.13654(15) 0.34681(12) 0.96028(8) 0.0428(6) Uani 1 d . . .
O3 O 0.43377(16) 0.85593(11) 0.64336(8) 0.0455(6) Uani 1 d . . .
O4 O 0.07377(13) 0.51270(10) 0.27312(7) 0.0349(5) Uani 1 d . . .
C1 C 0.28333(16) 0.35335(14) 0.59565(10) 0.0273(6) Uani 1 d . . .
C2 C 0.28397(17) 0.32818(14) 0.64292(11) 0.0289(6) Uani 1 d . . .
C3 C 0.26175(17) 0.36244(15) 0.68401(11) 0.0333(7) Uani 1 d . . .
C4 C 0.24978(16) 0.42380(13) 0.67716(11) 0.0285(6) Uani 1 d . . .
C5 C 0.27805(17) 0.51321(14) 0.62491(11) 0.0301(6) Uani 1 d . . .
C6 C 0.27422(18) 0.53958(14) 0.57736(10) 0.0304(6) Uani 1 d . . .
C7 C 0.24640(17) 0.50328(14) 0.53784(10) 0.0294(6) Uani 1 d . . .
C8 C 0.24501(17) 0.44187(14) 0.54327(10) 0.0294(6) Uani 1 d . . .
C9 C 0.26262(17) 0.41394(14) 0.58990(10) 0.0286(6) Uani 1 d . . .
C10 C 0.26234(16) 0.45182(14) 0.63121(10) 0.0273(6) Uani 1 d . . .
C11 C 0.31202(17) 0.32061(13) 0.55642(10) 0.0266(6) Uani 1 d . . .
H11 H 0.3146 0.3381 0.5251 0.032 Uiso 1 calc . . R
C12 C 0.33603(17) 0.26399(14) 0.56323(11) 0.0301(6) Uani 1 d . . .
C13 C 0.33321(16) 0.23699(13) 0.60841(10) 0.0266(6) Uani 1 d . . .
C14 C 0.30901(17) 0.26902(14) 0.64881(11) 0.0293(6) Uani 1 d . . .
H14 H 0.3093 0.2513 0.6801 0.035 Uiso 1 calc . . R
C15 C 0.36824(17) 0.22363(14) 0.52520(10) 0.0285(6) Uani 1 d . . .
C16 C 0.44050(19) 0.24758(14) 0.50684(12) 0.0347(7) Uani 1 d . . .
H16A H 0.4326 0.2844 0.4889 0.052 Uiso 1 calc . . GR
H16B H 0.4628 0.2183 0.4854 0.052 Uiso 1 calc . . GR
H16C H 0.4722 0.2552 0.5345 0.052 Uiso 1 calc . . GR
C17 C 0.31599(18) 0.21111(15) 0.48293(11) 0.0333(7) Uani 1 d . . .
H17A H 0.2692 0.1994 0.4960 0.050 Uiso 1 calc . . GR
H17B H 0.3351 0.1791 0.4628 0.050 Uiso 1 calc . . GR
H17C H 0.3105 0.2469 0.4632 0.050 Uiso 1 calc . . GR
C21 C 0.21746(15) 0.45794(14) 0.71517(10) 0.0268(6) Uani 1 d . . .
H21 H 0.2062 0.4985 0.7102 0.032 Uiso 1 calc . . R
C22 C 0.20292(17) 0.43094(14) 0.75920(10) 0.0283(6) Uani 1 d . . .
C23 C 0.22179(17) 0.37198(15) 0.76677(11) 0.0308(6) Uani 1 d . . .
C24 C 0.24686(17) 0.33821(12) 0.72993(11) 0.0291(6) Uani 1 d . . .
H24 H 0.2546 0.2972 0.7352 0.035 Uiso 1 calc . . R
C25 C 0.16385(16) 0.45720(15) 0.80205(11) 0.0307(6) Uani 1 d . . .
C26 C 0.08458(16) 0.46647(16) 0.78934(11) 0.0345(7) Uani 1 d . . .
H26A H 0.0801 0.4996 0.7667 0.052 Uiso 1 calc . . GR
H26B H 0.0575 0.4752 0.8190 0.052 Uiso 1 calc . . GR
H26C H 0.0655 0.4305 0.7743 0.052 Uiso 1 calc . . GR
C27 C 0.19640(19) 0.51560(15) 0.81991(12) 0.0374(7) Uani 1 d . . .
H27A H 0.2450 0.5084 0.8320 0.056 Uiso 1 calc . . GR
H27B H 0.1667 0.5318 0.8461 0.056 Uiso 1 calc . . GR
H27C H 0.1983 0.5439 0.7930 0.056 Uiso 1 calc . . GR
C31 C 0.30712(18) 0.54836(15) 0.66296(10) 0.0329(7) Uani 1 d . . .
H31 H 0.3116 0.5320 0.6946 0.039 Uiso 1 calc . . R
C32 C 0.32823(18) 0.60387(15) 0.65489(10) 0.0324(7) Uani 1 d . . .
C33 C 0.32206(16) 0.63110(15) 0.60914(11) 0.0298(6) Uani 1 d . . .
C34 C 0.29558(17) 0.59816(13) 0.57019(11) 0.0295(6) Uani 1 d . . .
H34 H 0.2921 0.6155 0.5389 0.035 Uiso 1 calc . . R
C35 C 0.36329(17) 0.64767(14) 0.69072(10) 0.0292(6) Uani 1 d . . .
C36 C 0.43720(18) 0.62435(16) 0.70740(13) 0.0375(7) Uani 1 d . . .
H36A H 0.4304 0.5900 0.7286 0.056 Uiso 1 calc . . GR
H36B H 0.4626 0.6555 0.7252 0.056 Uiso 1 calc . . GR
H36C H 0.4655 0.6127 0.6790 0.056 Uiso 1 calc . . GR
C37 C 0.31362(19) 0.66007(15) 0.73525(11) 0.0347(7) Uani 1 d . . .
H37A H 0.2663 0.6728 0.7238 0.052 Uiso 1 calc . . GR
H37B H 0.3349 0.6913 0.7553 0.052 Uiso 1 calc . . GR
H37C H 0.3085 0.6239 0.7545 0.052 Uiso 1 calc . . GR
C41 C 0.21481(18) 0.40736(14) 0.50501(11) 0.0303(6) Uani 1 d . . .
H41 H 0.2116 0.3656 0.5086 0.036 Uiso 1 calc . . R
C42 C 0.19073(15) 0.43282(14) 0.46370(10) 0.0272(6) Uani 1 d . . .
C43 C 0.19543(17) 0.49414(14) 0.45744(10) 0.0297(6) Uani 1 d . . .
C44 C 0.22367(17) 0.52960(13) 0.49389(10) 0.0297(6) Uani 1 d . . .
H44 H 0.2277 0.5711 0.4893 0.036 Uiso 1 calc . . R
C45 C 0.15496(17) 0.40484(15) 0.41915(10) 0.0306(6) Uani 1 d . . .
C46 C 0.2096(2) 0.36198(16) 0.39345(12) 0.0404(8) Uani 1 d . . .
H46A H 0.2519 0.3844 0.3831 0.061 Uiso 1 calc . . GR
H46B H 0.1867 0.3439 0.3651 0.061 Uiso 1 calc . . GR
H46C H 0.2242 0.3309 0.4162 0.061 Uiso 1 calc . . GR
C47 C 0.08725(18) 0.36965(16) 0.43296(12) 0.0393(7) Uani 1 d . . .
H47A H 0.0985 0.3426 0.4597 0.059 Uiso 1 calc . . GR
H47B H 0.0708 0.3469 0.4048 0.059 Uiso 1 calc . . GR
H47C H 0.0494 0.3971 0.4431 0.059 Uiso 1 calc . . GR
C51 C 0.38040(16) 0.16751(14) 0.55639(11) 0.0296(6) Uani 1 d . . .
C52 C 0.40371(16) 0.11333(15) 0.54054(10) 0.0309(6) Uani 1 d . . .
H52 H 0.4144 0.1074 0.5072 0.037 Uiso 1 calc . . R
C53 C 0.41166(18) 0.06695(15) 0.57360(12) 0.0350(7) Uani 1 d . . .
C54 C 0.39385(18) 0.07658(14) 0.62326(12) 0.0323(7) Uani 1 d . . .
H54 H 0.3992 0.0455 0.6462 0.039 Uiso 1 calc . . R
C55 C 0.36877(17) 0.13133(13) 0.63787(11) 0.0294(6) Uani 1 d . . .
H55 H 0.3568 0.1380 0.6709 0.035 Uiso 1 calc . . R
C56 C 0.36103(17) 0.17670(13) 0.60416(11) 0.0297(6) Uani 1 d . . .
C57 C 0.4395(2) -0.03427(15) 0.58707(13) 0.0417(8) Uani 1 d . . .
H57A H 0.4545 -0.0693 0.5688 0.062 Uiso 1 calc . . GR
H57B H 0.3917 -0.0411 0.6009 0.062 Uiso 1 calc . . GR
H57C H 0.4738 -0.0267 0.6133 0.062 Uiso 1 calc . . GR
C61 C 0.17018(17) 0.40735(15) 0.83916(11) 0.0331(7) Uani 1 d . . .
C62 C 0.14771(17) 0.40688(15) 0.88640(11) 0.0321(6) Uani 1 d . . .
H62 H 0.1253 0.4405 0.9006 0.038 Uiso 1 calc . . R
C63 C 0.15941(19) 0.35299(15) 0.91404(11) 0.0349(7) Uani 1 d . . .
C64 C 0.19271(18) 0.30546(14) 0.89213(11) 0.0326(7) Uani 1 d . . .
H64 H 0.2003 0.2705 0.9106 0.039 Uiso 1 calc . . R
C65 C 0.2152(2) 0.30663(15) 0.84510(11) 0.0368(7) Uani 1 d . . .
H65 H 0.2384 0.2731 0.8314 0.044 Uiso 1 calc . . R
C66 C 0.20426(17) 0.35657(14) 0.81753(10) 0.0285(6) Uani 1 d . . .
C67 C 0.0845(2) 0.3867(2) 0.97839(14) 0.0533(10) Uani 1 d . . .
H67A H 0.0425 0.3866 0.9570 0.080 Uiso 1 calc . . GR
H67B H 0.1049 0.4266 0.9797 0.080 Uiso 1 calc . . GR
H67C H 0.0700 0.3745 1.0111 0.080 Uiso 1 calc . . GR
C71 C 0.37196(17) 0.70241(14) 0.65875(11) 0.0307(6) Uani 1 d . . .
C72 C 0.39957(19) 0.75635(14) 0.67176(11) 0.0337(7) Uani 1 d . . .
H72 H 0.4140 0.7640 0.7042 0.040 Uiso 1 calc . . R
C73 C 0.4059(2) 0.79970(15) 0.63590(11) 0.0360(7) Uani 1 d . . .
C74 C 0.3866(2) 0.78818(15) 0.58775(12) 0.0393(8) Uani 1 d . . .
H74 H 0.3934 0.8179 0.5638 0.047 Uiso 1 calc . . R
C75 C 0.35845(19) 0.73569(15) 0.57498(11) 0.0350(7) Uani 1 d . . .
H75 H 0.3437 0.7286 0.5425 0.042 Uiso 1 calc . . R
C76 C 0.35102(19) 0.69039(14) 0.61117(11) 0.0338(7) Uani 1 d . . .
C77 C 0.4433(2) 0.87366(16) 0.69132(12) 0.0395(7) Uani 1 d . . .
H77A H 0.4518 0.9164 0.6924 0.059 Uiso 1 calc . . GR
H77B H 0.4846 0.8529 0.7052 0.059 Uiso 1 calc . . GR
H77C H 0.4001 0.8641 0.7101 0.059 Uiso 1 calc . . GR
C81 C 0.13855(17) 0.45866(15) 0.38838(11) 0.0317(6) Uani 1 d . . .
C82 C 0.10638(16) 0.45966(15) 0.34289(10) 0.0297(6) Uani 1 d . . .
H82 H 0.0875 0.4248 0.3286 0.036 Uiso 1 calc . . R
C83 C 0.10305(16) 0.51430(15) 0.31912(11) 0.0315(6) Uani 1 d . . .
C84 C 0.12733(18) 0.56547(14) 0.34040(11) 0.0327(6) Uani 1 d . . .
H84 H 0.1237 0.6021 0.3237 0.039 Uiso 1 calc . . R
C85 C 0.15777(15) 0.56304(14) 0.38725(10) 0.0276(6) Uani 1 d . . .
H85 H 0.1740 0.5982 0.4026 0.033 Uiso 1 calc . . R
C86 C 0.16359(17) 0.51085(15) 0.41004(10) 0.0312(6) Uani 1 d . . .
C87 C 0.09139(19) 0.56009(16) 0.24124(12) 0.0378(7) Uani 1 d . . .
H87A H 0.0774 0.5497 0.2081 0.057 Uiso 1 calc . . GR
H87B H 0.1432 0.5674 0.2424 0.057 Uiso 1 calc . . GR
H87C H 0.0657 0.5959 0.2513 0.057 Uiso 1 calc . . GR
O1A O 0.92529(13) 0.48936(11) 0.71146(8) 0.0381(5) Uani 1 d . . .
O2A O 0.56663(14) 0.14820(10) 0.32438(9) 0.0413(5) Uani 1 d . . .
O3A O 0.87136(14) 0.65664(11) 0.03053(8) 0.0388(5) Uani 1 d . . .
O4A O 0.55799(14) 0.99207(11) 0.41716(8) 0.0408(5) Uani 1 d . . .
C1A C 0.74327(17) 0.56171(14) 0.44530(11) 0.0290(6) Uani 1 d . . .
C2A C 0.74151(15) 0.49753(14) 0.45125(10) 0.0268(6) Uani 1 d . . .
C3A C 0.71762(18) 0.46162(14) 0.41013(11) 0.0311(6) Uani 1 d . . .
C4A C 0.71659(17) 0.48812(14) 0.36375(10) 0.0285(6) Uani 1 d . . .
C5A C 0.74713(17) 0.57810(15) 0.31147(10) 0.0302(7) Uani 1 d . . .
C6A C 0.73765(16) 0.63903(14) 0.30503(11) 0.0284(6) Uani 1 d . . .
C7A C 0.71089(17) 0.67545(13) 0.34617(10) 0.0280(6) Uani 1 d . . .
C8A C 0.70787(17) 0.64896(14) 0.39322(10) 0.0305(6) Uani 1 d . . .
C9A C 0.72684(17) 0.58542(14) 0.39912(11) 0.0304(6) Uani 1 d . . .
C10A C 0.73122(16) 0.55111(14) 0.35826(11) 0.0287(6) Uani 1 d . . .
C11A C 0.77352(18) 0.59471(15) 0.48409(11) 0.0325(7) Uani 1 d . . .
H11A H 0.7773 0.6364 0.4810 0.039 Uiso 1 calc . . R
C12A C 0.79722(17) 0.56874(14) 0.52549(10) 0.0288(6) Uani 1 d . . .
C13A C 0.79235(16) 0.50676(14) 0.53095(10) 0.0285(6) Uani 1 d . . .
C14A C 0.76401(17) 0.47216(15) 0.49530(11) 0.0312(6) Uani 1 d . . .
H14A H 0.7594 0.4307 0.5002 0.037 Uiso 1 calc . . R
C15A C 0.83209(17) 0.59840(14) 0.56925(11) 0.0284(6) Uani 1 d . . .
C16A C 0.7803(2) 0.63530(13) 0.59654(11) 0.0346(7) Uani 1 d . . .
H16D H 0.7637 0.6678 0.5759 0.052 Uiso 1 calc . . GR
H16E H 0.8037 0.6515 0.6255 0.052 Uiso 1 calc . . GR
H16F H 0.7393 0.6110 0.6063 0.052 Uiso 1 calc . . GR
C17A C 0.8971(2) 0.63468(16) 0.55321(14) 0.0435(8) Uani 1 d . . .
H17D H 0.9252 0.6119 0.5297 0.065 Uiso 1 calc . . GR
H17E H 0.9270 0.6438 0.5815 0.065 Uiso 1 calc . . GR
H17F H 0.8808 0.6716 0.5382 0.065 Uiso 1 calc . . GR
C21A C 0.68978(16) 0.45423(14) 0.32391(10) 0.0284(6) Uani 1 d . . .
H21A H 0.6865 0.4716 0.2926 0.034 Uiso 1 calc . . R
C22A C 0.66860(17) 0.39619(14) 0.33075(10) 0.0279(6) Uani 1 d . . .
C23A C 0.67270(17) 0.37011(14) 0.37712(11) 0.0303(6) Uani 1 d . . .
C24A C 0.69726(17) 0.40192(15) 0.41611(11) 0.0309(6) Uani 1 d . . .
H24A H 0.7006 0.3838 0.4471 0.037 Uiso 1 calc . . R
C25A C 0.63822(18) 0.35409(14) 0.29350(10) 0.0309(6) Uani 1 d . . .
C26A C 0.6880(2) 0.34567(16) 0.25051(11) 0.0390(8) Uani 1 d . . .
H26D H 0.6943 0.3835 0.2337 0.058 Uiso 1 calc . . GR
H26E H 0.6671 0.3167 0.2281 0.058 Uiso 1 calc . . GR
H26F H 0.7346 0.3313 0.2619 0.058 Uiso 1 calc . . GR
C27A C 0.5648(2) 0.37802(15) 0.27442(11) 0.0365(7) Uani 1 d . . .
H27D H 0.5296 0.3775 0.3008 0.055 Uiso 1 calc . . GR
H27E H 0.5479 0.3529 0.2478 0.055 Uiso 1 calc . . GR
H27F H 0.5710 0.4186 0.2627 0.055 Uiso 1 calc . . GR
C31A C 0.78029(18) 0.54515(14) 0.27442(11) 0.0302(6) Uani 1 d . . .
H31A H 0.7907 0.5045 0.2796 0.036 Uiso 1 calc . . R
C32A C 0.79784(17) 0.57107(14) 0.23080(10) 0.0291(6) Uani 1 d . . .
C33A C 0.78051(15) 0.63056(13) 0.22309(10) 0.0250(6) Uani 1 d . . .
C34A C 0.75207(16) 0.66629(16) 0.25948(10) 0.0321(7) Uani 1 d . . .
H34A H 0.7427 0.7071 0.2541 0.039 Uiso 1 calc . . R
C35A C 0.83773(17) 0.54419(13) 0.18744(11) 0.0284(6) Uani 1 d . . .
C36A C 0.80578(17) 0.48740(14) 0.16936(11) 0.0321(6) Uani 1 d . . .
H36D H 0.8137 0.4561 0.1934 0.048 Uiso 1 calc . . GR
H36E H 0.8286 0.4763 0.1387 0.048 Uiso 1 calc . . GR
H36F H 0.7542 0.4927 0.1642 0.048 Uiso 1 calc . . GR
C37A C 0.91780(17) 0.53523(16) 0.20209(11) 0.0350(7) Uani 1 d . . .
H37D H 0.9403 0.5739 0.2075 0.052 Uiso 1 calc . . GR
H37E H 0.9431 0.5144 0.1760 0.052 Uiso 1 calc . . GR
H37F H 0.9203 0.5118 0.2320 0.052 Uiso 1 calc . . GR
C41A C 0.67852(17) 0.68168(15) 0.43130(11) 0.0333(7) Uani 1 d . . .
H41A H 0.6740 0.6641 0.4625 0.040 Uiso 1 calc . . R
C42A C 0.65606(17) 0.73907(14) 0.42432(10) 0.0290(6) Uani 1 d . . .
C43A C 0.66257(18) 0.76597(15) 0.37804(11) 0.0323(7) Uani 1 d . . .
C44A C 0.68838(17) 0.73404(14) 0.33983(10) 0.0293(6) Uani 1 d . . .
H44A H 0.6911 0.7517 0.3086 0.035 Uiso 1 calc . . R
C45A C 0.62190(17) 0.78183(14) 0.46079(11) 0.0295(6) Uani 1 d . . .
C46A C 0.54952(19) 0.75931(15) 0.47846(13) 0.0381(7) Uani 1 d . . .
H46D H 0.5207 0.7466 0.4506 0.057 Uiso 1 calc . . GR
H46E H 0.5244 0.7911 0.4957 0.057 Uiso 1 calc . . GR
H46F H 0.5568 0.7258 0.5004 0.057 Uiso 1 calc . . GR
C47A C 0.6691(2) 0.79121(15) 0.50433(11) 0.0363(7) Uani 1 d . . .
H47D H 0.6682 0.7557 0.5247 0.054 Uiso 1 calc . . GR
H47E H 0.6514 0.8251 0.5230 0.054 Uiso 1 calc . . GR
H47F H 0.7183 0.7989 0.4937 0.054 Uiso 1 calc . . GR
C51A C 0.85267(17) 0.54342(14) 0.59824(10) 0.0284(6) Uani 1 d . . .
C52A C 0.88637(17) 0.54147(14) 0.64300(11) 0.0312(6) Uani 1 d . . .
H52A H 0.9048 0.5766 0.6572 0.037 Uiso 1 calc . . R
C53A C 0.89295(17) 0.48730(15) 0.66715(11) 0.0320(6) Uani 1 d . . .
C54A C 0.86656(16) 0.43471(14) 0.64543(10) 0.0280(6) Uani 1 d . . .
H54A H 0.8728 0.3978 0.6613 0.034 Uiso 1 calc . . R
C55A C 0.83184(18) 0.43721(14) 0.60121(11) 0.0314(6) Uani 1 d . . .
H55A H 0.8123 0.4025 0.5870 0.038 Uiso 1 calc . . R
C56A C 0.82605(16) 0.49192(13) 0.57779(11) 0.0271(6) Uani 1 d . . .
C57A C 0.9178(2) 0.43592(16) 0.74108(11) 0.0379(7) Uani 1 d . . .
H57D H 0.9467 0.4040 0.7270 0.057 Uiso 1 calc . . GR
H57E H 0.8673 0.4239 0.7419 0.057 Uiso 1 calc . . GR
H57F H 0.9344 0.4441 0.7741 0.057 Uiso 1 calc . . GR
C61A C 0.62658(16) 0.29934(15) 0.32344(11) 0.0316(6) Uani 1 d . . .
C62A C 0.60161(19) 0.24511(15) 0.30826(11) 0.0348(7) Uani 1 d . . .
H62A H 0.5899 0.2382 0.2752 0.042 Uiso 1 calc . . R
C63A C 0.59391(18) 0.19985(13) 0.34362(12) 0.0331(7) Uani 1 d . . .
C64A C 0.61145(18) 0.20964(14) 0.39108(12) 0.0336(7) Uani 1 d . . .
H64A H 0.6064 0.1786 0.4141 0.040 Uiso 1 calc . . R
C65A C 0.63658(18) 0.26457(14) 0.40598(11) 0.0327(6) Uani 1 d . . .
H65A H 0.6474 0.2714 0.4392 0.039 Uiso 1 calc . . R
C66A C 0.64578(18) 0.30888(15) 0.37272(11) 0.0325(7) Uani 1 d . . .
C67A C 0.56159(19) 0.09781(14) 0.35689(13) 0.0371(7) Uani 1 d . . .
H67D H 0.5523 0.0619 0.3380 0.056 Uiso 1 calc . . GR
H67E H 0.5223 0.1042 0.3799 0.056 Uiso 1 calc . . GR
H67F H 0.6068 0.0934 0.3747 0.056 Uiso 1 calc . . GR
C71A C 0.83128(17) 0.59697(13) 0.15155(10) 0.0280(6) Uani 1 d . . .
C72A C 0.85797(17) 0.59734(15) 0.10443(10) 0.0302(6) Uani 1 d . . .
H72A H 0.8812 0.5637 0.0910 0.036 Uiso 1 calc . . R
C73A C 0.84927(17) 0.64789(14) 0.07847(10) 0.0290(6) Uani 1 d . . .
C74A C 0.81689(17) 0.69925(15) 0.09882(12) 0.0331(7) Uani 1 d . . .
H74A H 0.8119 0.7342 0.0800 0.040 Uiso 1 calc . . R
C75A C 0.79291(18) 0.69781(15) 0.14609(11) 0.0325(7) Uani 1 d . . .
H75A H 0.7707 0.7314 0.1603 0.039 Uiso 1 calc . . R
C76A C 0.80219(16) 0.64505(15) 0.17299(11) 0.0310(6) Uani 1 d . . .
C77A C 0.9209(2) 0.61328(18) 0.01233(12) 0.0455(9) Uani 1 d . . .
H77D H 0.9363 0.6245 -0.0204 0.068 Uiso 1 calc . . GR
H77E H 0.8974 0.5745 0.0112 0.068 Uiso 1 calc . . GR
H77F H 0.9628 0.6113 0.0337 0.068 Uiso 1 calc . . GR
C81A C 0.61415(18) 0.83687(14) 0.42968(10) 0.0297(6) Uani 1 d . . .
C82A C 0.58708(16) 0.89142(14) 0.44394(12) 0.0309(6) Uani 1 d . . .
H82A H 0.5729 0.8984 0.4765 0.037 Uiso 1 calc . . R
C83A C 0.58144(17) 0.93599(14) 0.40856(12) 0.0311(6) Uani 1 d . . .
C84A C 0.60241(19) 0.92582(15) 0.36097(12) 0.0366(7) Uani 1 d . . .
H84A H 0.5978 0.9563 0.3375 0.044 Uiso 1 calc . . R
C85A C 0.63018(18) 0.87107(14) 0.34761(11) 0.0322(6) Uani 1 d . . .
H85A H 0.6451 0.8643 0.3151 0.039 Uiso 1 calc . . R
C86A C 0.63582(17) 0.82694(14) 0.38159(12) 0.0310(6) Uani 1 d . . .
C87A C 0.5287(2) 1.00551(15) 0.46375(12) 0.0393(7) Uani 1 d . . .
H87D H 0.4916 0.9764 0.4719 0.059 Uiso 1 calc . . GR
H87E H 0.5075 1.0452 0.4631 0.059 Uiso 1 calc . . GR
H87F H 0.5668 1.0041 0.4882 0.059 Uiso 1 calc . . GR


_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
O1 C53 1.349(4) . ?
O1 C57 1.428(4) . ?
O2 C63 1.351(4) . ?
O2 C67 1.415(5) . ?
O3 C73 1.389(4) . ?
O3 C77 1.393(4) . ?
O4 C83 1.381(3) . ?
O4 C87 1.424(4) . ?
C1 C2 1.422(4) . ?
C1 C9 1.432(4) . ?
C1 C11 1.415(4) . ?
C2 C3 1.433(4) . ?
C2 C14 1.425(4) . ?
C3 C4 1.418(5) . ?
C3 C24 1.407(4) . ?
C4 C10 1.435(4) . ?
C4 C21 1.434(4) . ?
C5 C6 1.442(4) . ?
C5 C10 1.429(4) . ?
C5 C31 1.423(4) . ?
C6 C7 1.459(4) . ?
C6 C34 1.397(4) . ?
C7 C8 1.396(5) . ?
C7 C44 1.415(4) . ?
C8 C9 1.469(4) . ?
C8 C41 1.427(4) . ?
C9 C10 1.425(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(4) . ?
C12 C13 1.388(4) . ?
C12 C15 1.514(4) . ?
C13 C14 1.403(4) . ?
C13 C56 1.463(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.537(5) . ?
C15 C17 1.545(4) . ?
C15 C51 1.549(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C22 C23 1.394(5) . ?
C22 C25 1.509(4) . ?
C23 C24 1.354(4) . ?
C23 C66 1.478(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.533(4) . ?
C25 C27 1.534(5) . ?
C25 C61 1.526(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.334(5) . ?
C32 C33 1.408(4) . ?
C32 C35 1.544(4) . ?
C33 C34 1.397(4) . ?
C33 C76 1.446(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.545(4) . ?
C35 C37 1.563(4) . ?
C35 C71 1.528(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.353(4) . ?
C42 C43 1.399(5) . ?
C42 C45 1.534(4) . ?
C43 C44 1.389(4) . ?
C43 C86 1.484(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.574(5) . ?
C45 C47 1.540(5) . ?
C45 C81 1.514(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 C52 1.371(5) . ?
C51 C56 1.381(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.397(5) . ?
C53 C54 1.425(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C62 1.368(4) . ?
C61 C66 1.441(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.453(5) . ?
C63 C64 1.380(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.363(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.376(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.371(5) . ?
C71 C76 1.395(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.397(5) . ?
C73 C74 1.400(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.344(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.436(4) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C81 C82 1.390(4) . ?
C81 C86 1.402(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.399(5) . ?
C83 C84 1.374(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.412(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.341(5) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O1A C53A 1.363(4) . ?
O1A C57A 1.465(4) . ?
O2A C63A 1.379(4) . ?
O2A C67A 1.452(4) . ?
O3A C73A 1.398(3) . ?
O3A C77A 1.437(4) . ?
O4A C83A 1.362(4) . ?
O4A C87A 1.428(4) . ?
C1A C2A 1.460(4) . ?
C1A C9A 1.415(4) . ?
C1A C11A 1.421(4) . ?
C2A C3A 1.463(4) . ?
C2A C14A 1.407(4) . ?
C3A C4A 1.412(4) . ?
C3A C24A 1.412(5) . ?
C4A C10A 1.457(4) . ?
C4A C21A 1.429(4) . ?
C5A C6A 1.400(5) . ?
C5A C10A 1.458(4) . ?
C5A C31A 1.407(4) . ?
C6A C7A 1.488(4) . ?
C6A C34A 1.424(4) . ?
C7A C8A 1.430(4) . ?
C7A C44A 1.400(4) . ?
C8A C9A 1.488(5) . ?
C8A C41A 1.396(4) . ?
C9A C10A 1.370(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.357(4) . ?
C12A C13A 1.412(4) . ?
C12A C15A 1.525(4) . ?
C13A C14A 1.363(4) . ?
C13A C56A 1.474(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.481(4) . ?
C15A C17A 1.529(4) . ?
C15A C51A 1.527(4) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.383(4) . ?
C22A C23A 1.410(4) . ?
C22A C25A 1.510(4) . ?
C23A C24A 1.372(4) . ?
C23A C66A 1.477(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.517(4) . ?
C25A C27A 1.562(5) . ?
C25A C61A 1.503(4) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.377(4) . ?
C32A C33A 1.399(4) . ?
C32A C35A 1.533(4) . ?
C33A C34A 1.393(4) . ?
C33A C76A 1.476(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.500(4) . ?
C35A C37A 1.559(4) . ?
C35A C71A 1.555(4) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C41A H41A 0.9500 . ?
C41A C42A 1.376(5) . ?
C42A C43A 1.418(4) . ?
C42A C45A 1.533(4) . ?
C43A C44A 1.364(4) . ?
C43A C86A 1.469(5) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.522(4) . ?
C45A C47A 1.503(4) . ?
C45A C81A 1.518(4) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C51A C52A 1.385(4) . ?
C51A C56A 1.385(4) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.399(5) . ?
C53A C54A 1.419(4) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.381(4) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.399(4) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C61A C62A 1.376(5) . ?
C61A C66A 1.421(4) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.420(4) . ?
C63A C64A 1.367(5) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.389(5) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.369(4) . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C71A C72A 1.391(4) . ?
C71A C76A 1.350(5) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.358(5) . ?
C73A C74A 1.424(4) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.378(4) . ?
C75A H75A 0.9500 . ?
C75A C76A 1.415(5) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C81A C82A 1.389(4) . ?
C81A C86A 1.404(4) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.406(4) . ?
C83A C84A 1.388(5) . ?
C84A H84A 0.9500 . ?
C84A C85A 1.391(5) . ?
C85A H85A 0.9500 . ?
C85A C86A 1.372(4) . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C53 O1 C57 117.5(3) . . ?
C63 O2 C67 118.9(3) . . ?
C73 O3 C77 116.8(3) . . ?
C83 O4 C87 117.1(3) . . ?
C2 C1 C9 119.1(3) . . ?
C11 C1 C2 119.2(3) . . ?
C11 C1 C9 121.2(3) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 C14 118.8(3) . . ?
C14 C2 C3 120.8(3) . . ?
C4 C3 C2 118.0(3) . . ?
C24 C3 C2 123.9(3) . . ?
C24 C3 C4 118.0(3) . . ?
C3 C4 C10 121.6(3) . . ?
C3 C4 C21 119.7(3) . . ?
C21 C4 C10 118.4(3) . . ?
C10 C5 C6 120.1(3) . . ?
C31 C5 C6 117.3(3) . . ?
C31 C5 C10 122.1(3) . . ?
C5 C6 C7 117.6(3) . . ?
C34 C6 C5 120.4(3) . . ?
C34 C6 C7 121.9(3) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 C44 120.3(3) . . ?
C44 C7 C6 120.6(3) . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 C41 118.1(3) . . ?
C41 C8 C9 120.0(3) . . ?
C1 C9 C8 124.6(3) . . ?
C10 C9 C1 119.2(3) . . ?
C10 C9 C8 116.1(3) . . ?
C5 C10 C4 124.7(3) . . ?
C9 C10 C4 116.1(3) . . ?
C9 C10 C5 119.1(3) . . ?
C1 C11 H11 119.7 . . ?
C12 C11 C1 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 C15 126.7(3) . . ?
C13 C12 C15 111.8(3) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 C56 108.9(3) . . ?
C14 C13 C56 131.2(3) . . ?
C2 C14 H14 120.0 . . ?
C13 C14 C2 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C12 C15 C16 111.3(3) . . ?
C12 C15 C17 112.5(3) . . ?
C12 C15 C51 99.6(2) . . ?
C16 C15 C17 111.6(2) . . ?
C16 C15 C51 110.0(3) . . ?
C17 C15 C51 111.2(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C21 H21 120.5 . . ?
C22 C21 C4 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 C25 127.4(3) . . ?
C23 C22 C25 112.4(3) . . ?
C22 C23 C66 108.1(3) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 C66 130.8(3) . . ?
C3 C24 H24 119.2 . . ?
C23 C24 C3 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C22 C25 C26 109.9(3) . . ?
C22 C25 C27 113.5(3) . . ?
C22 C25 C61 101.4(3) . . ?
C26 C25 C27 109.7(3) . . ?
C61 C25 C26 109.2(3) . . ?
C61 C25 C27 112.9(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C31 H31 119.5 . . ?
C32 C31 C5 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 122.4(3) . . ?
C31 C32 C35 128.4(3) . . ?
C33 C32 C35 109.1(3) . . ?
C32 C33 C76 109.9(3) . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 C76 131.0(3) . . ?
C6 C34 H34 120.1 . . ?
C33 C34 C6 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C32 C35 C36 110.4(3) . . ?
C32 C35 C37 111.5(3) . . ?
C36 C35 C37 110.8(3) . . ?
C71 C35 C32 101.2(2) . . ?
C71 C35 C36 110.7(3) . . ?
C71 C35 C37 111.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C8 C41 H41 119.3 . . ?
C42 C41 C8 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C43 120.3(3) . . ?
C41 C42 C45 130.0(3) . . ?
C43 C42 C45 109.7(3) . . ?
C42 C43 C86 109.6(3) . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 C86 129.9(3) . . ?
C7 C44 H44 120.3 . . ?
C43 C44 C7 119.4(3) . . ?
C43 C44 H44 120.3 . . ?
C42 C45 C46 109.4(3) . . ?
C42 C45 C47 111.8(2) . . ?
C47 C45 C46 108.9(3) . . ?
C81 C45 C42 101.8(3) . . ?
C81 C45 C46 111.9(3) . . ?
C81 C45 C47 112.8(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C51 C15 126.9(3) . . ?
C52 C51 C56 121.4(3) . . ?
C56 C51 C15 111.6(3) . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.7(3) . . ?
C53 C52 H52 120.1 . . ?
O1 C53 C52 116.0(3) . . ?
O1 C53 C54 124.8(3) . . ?
C52 C53 C54 119.2(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.7(3) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C13 108.0(3) . . ?
C51 C56 C55 119.9(3) . . ?
C55 C56 C13 132.0(3) . . ?
O1 C57 H57A 109.5 . . ?
O1 C57 H57B 109.5 . . ?
O1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C25 128.3(3) . . ?
C62 C61 C66 121.5(3) . . ?
C66 C61 C25 110.2(3) . . ?
C61 C62 H62 121.3 . . ?
C61 C62 C63 117.4(3) . . ?
C63 C62 H62 121.3 . . ?
O2 C63 C62 122.3(3) . . ?
O2 C63 C64 118.3(3) . . ?
C64 C63 C62 119.4(3) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 C63 122.7(3) . . ?
C65 C64 H64 118.7 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.7(3) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C23 107.5(3) . . ?
C65 C66 C23 133.1(3) . . ?
C65 C66 C61 119.4(3) . . ?
O2 C67 H67A 109.5 . . ?
O2 C67 H67B 109.5 . . ?
O2 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C35 127.5(3) . . ?
C72 C71 C76 121.6(3) . . ?
C76 C71 C35 110.8(3) . . ?
C71 C72 H72 121.0 . . ?
C71 C72 C73 118.1(3) . . ?
C73 C72 H72 121.0 . . ?
O3 C73 C72 124.7(3) . . ?
O3 C73 C74 114.0(3) . . ?
C74 C73 C72 121.3(3) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 C73 120.9(3) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 120.5 . . ?
C74 C75 C76 119.0(3) . . ?
C76 C75 H75 120.5 . . ?
C71 C76 C33 108.7(3) . . ?
C71 C76 C75 119.2(3) . . ?
C75 C76 C33 132.1(3) . . ?
O3 C77 H77A 109.5 . . ?
O3 C77 H77B 109.5 . . ?
O3 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C82 C81 C45 127.3(3) . . ?
C82 C81 C86 120.9(3) . . ?
C86 C81 C45 111.7(3) . . ?
C81 C82 H82 121.4 . . ?
C81 C82 C83 117.1(3) . . ?
C83 C82 H82 121.4 . . ?
O4 C83 C82 115.1(3) . . ?
C84 C83 O4 123.0(3) . . ?
C84 C83 C82 121.9(3) . . ?
C83 C84 H84 120.3 . . ?
C83 C84 C85 119.4(3) . . ?
C85 C84 H84 120.3 . . ?
C84 C85 H85 120.1 . . ?
C86 C85 C84 119.7(3) . . ?
C86 C85 H85 120.1 . . ?
C81 C86 C43 107.1(3) . . ?
C85 C86 C43 132.0(3) . . ?
C85 C86 C81 120.9(3) . . ?
O4 C87 H87A 109.5 . . ?
O4 C87 H87B 109.5 . . ?
O4 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C53A O1A C57A 115.4(3) . . ?
C63A O2A C67A 116.8(3) . . ?
C73A O3A C77A 115.0(3) . . ?
C83A O4A C87A 118.5(3) . . ?
C9A C1A C2A 118.2(3) . . ?
C9A C1A C11A 124.4(3) . . ?
C11A C1A C2A 116.5(3) . . ?
C1A C2A C3A 118.1(3) . . ?
C14A C2A C1A 119.7(3) . . ?
C14A C2A C3A 122.2(3) . . ?
C4A C3A C2A 118.0(3) . . ?
C24A C3A C2A 121.4(3) . . ?
C24A C3A C4A 120.5(3) . . ?
C3A C4A C10A 120.4(3) . . ?
C3A C4A C21A 118.2(3) . . ?
C21A C4A C10A 120.6(3) . . ?
C6A C5A C10A 119.9(3) . . ?
C6A C5A C31A 119.0(3) . . ?
C31A C5A C10A 120.7(3) . . ?
C5A C6A C7A 119.4(3) . . ?
C5A C6A C34A 120.9(3) . . ?
C34A C6A C7A 119.7(3) . . ?
C8A C7A C6A 118.2(3) . . ?
C44A C7A C6A 121.9(3) . . ?
C44A C7A C8A 119.8(3) . . ?
C7A C8A C9A 119.6(3) . . ?
C41A C8A C7A 118.4(3) . . ?
C41A C8A C9A 121.5(3) . . ?
C1A C9A C8A 121.0(3) . . ?
C10A C9A C1A 120.8(3) . . ?
C10A C9A C8A 118.1(3) . . ?
C4A C10A C5A 122.6(3) . . ?
C9A C10A C4A 117.2(3) . . ?
C9A C10A C5A 120.2(3) . . ?
C1A C11A H11A 118.8 . . ?
C12A C11A C1A 122.4(3) . . ?
C12A C11A H11A 118.8 . . ?
C11A C12A C13A 119.8(3) . . ?
C11A C12A C15A 127.8(3) . . ?
C13A C12A C15A 112.3(3) . . ?
C12A C13A C56A 107.0(3) . . ?
C14A C13A C12A 121.2(3) . . ?
C14A C13A C56A 131.8(3) . . ?
C2A C14A H14A 119.9 . . ?
C13A C14A C2A 120.3(3) . . ?
C13A C14A H14A 119.9 . . ?
C12A C15A C17A 110.2(3) . . ?
C12A C15A C51A 99.4(2) . . ?
C16A C15A C12A 111.8(3) . . ?
C16A C15A C17A 111.2(3) . . ?
C16A C15A C51A 110.9(2) . . ?
C51A C15A C17A 112.9(3) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C4A C21A H21A 119.9 . . ?
C22A C21A C4A 120.2(3) . . ?
C22A C21A H21A 119.9 . . ?
C21A C22A C23A 120.3(3) . . ?
C21A C22A C25A 127.7(3) . . ?
C23A C22A C25A 111.9(3) . . ?
C22A C23A C66A 107.4(3) . . ?
C24A C23A C22A 120.6(3) . . ?
C24A C23A C66A 132.0(3) . . ?
C3A C24A H24A 120.0 . . ?
C23A C24A C3A 120.0(3) . . ?
C23A C24A H24A 120.0 . . ?
C22A C25A C26A 112.4(3) . . ?
C22A C25A C27A 109.8(3) . . ?
C26A C25A C27A 108.4(3) . . ?
C61A C25A C22A 101.5(2) . . ?
C61A C25A C26A 114.4(3) . . ?
C61A C25A C27A 110.1(3) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C5A C31A H31A 119.6 . . ?
C32A C31A C5A 120.9(3) . . ?
C32A C31A H31A 119.6 . . ?
C31A C32A C33A 119.1(3) . . ?
C31A C32A C35A 128.9(3) . . ?
C33A C32A C35A 112.0(3) . . ?
C32A C33A C76A 107.0(3) . . ?
C34A C33A C32A 122.4(3) . . ?
C34A C33A C76A 130.5(3) . . ?
C6A C34A H34A 121.4 . . ?
C33A C34A C6A 117.1(3) . . ?
C33A C34A H34A 121.4 . . ?
C32A C35A C37A 108.3(2) . . ?
C32A C35A C71A 98.9(2) . . ?
C36A C35A C32A 113.9(3) . . ?
C36A C35A C37A 110.8(3) . . ?
C36A C35A C71A 114.5(3) . . ?
C71A C35A C37A 109.8(3) . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C8A C41A H41A 119.6 . . ?
C42A C41A C8A 120.9(3) . . ?
C42A C41A H41A 119.6 . . ?
C41A C42A C43A 120.2(3) . . ?
C41A C42A C45A 129.0(3) . . ?
C43A C42A C45A 110.8(3) . . ?
C42A C43A C86A 108.3(3) . . ?
C44A C43A C42A 119.8(3) . . ?
C44A C43A C86A 131.9(3) . . ?
C7A C44A H44A 119.7 . . ?
C43A C44A C7A 120.6(3) . . ?
C43A C44A H44A 119.7 . . ?
C46A C45A C42A 111.5(3) . . ?
C47A C45A C42A 111.7(3) . . ?
C47A C45A C46A 108.1(3) . . ?
C47A C45A C81A 113.0(3) . . ?
C81A C45A C42A 100.7(2) . . ?
C81A C45A C46A 111.7(3) . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A H47D 109.5 . . ?
C45A C47A H47E 109.5 . . ?
C45A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C52A C51A C15A 127.3(3) . . ?
C56A C51A C15A 112.4(2) . . ?
C56A C51A C52A 119.9(3) . . ?
C51A C52A H52A 120.3 . . ?
C51A C52A C53A 119.4(3) . . ?
C53A C52A H52A 120.3 . . ?
O1A C53A C52A 115.8(3) . . ?
O1A C53A C54A 124.1(3) . . ?
C52A C53A C54A 120.1(3) . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A C53A 120.0(3) . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A H55A 120.7 . . ?
C54A C55A C56A 118.7(3) . . ?
C56A C55A H55A 120.7 . . ?
C51A C56A C13A 108.5(3) . . ?
C51A C56A C55A 121.8(3) . . ?
C55A C56A C13A 129.7(3) . . ?
O1A C57A H57D 109.5 . . ?
O1A C57A H57E 109.5 . . ?
O1A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C62A C61A C25A 128.0(3) . . ?
C62A C61A C66A 120.7(3) . . ?
C66A C61A C25A 111.3(3) . . ?
C61A C62A H62A 121.1 . . ?
C61A C62A C63A 117.9(3) . . ?
C63A C62A H62A 121.1 . . ?
O2A C63A C62A 112.5(3) . . ?
C64A C63A O2A 126.4(3) . . ?
C64A C63A C62A 121.1(3) . . ?
C63A C64A H64A 119.7 . . ?
C63A C64A C65A 120.6(3) . . ?
C65A C64A H64A 119.7 . . ?
C64A C65A H65A 120.1 . . ?
C66A C65A C64A 119.9(3) . . ?
C66A C65A H65A 120.1 . . ?
C61A C66A C23A 107.8(3) . . ?
C65A C66A C23A 132.3(3) . . ?
C65A C66A C61A 119.9(3) . . ?
O2A C67A H67D 109.5 . . ?
O2A C67A H67E 109.5 . . ?
O2A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C72A C71A C35A 124.8(3) . . ?
C76A C71A C35A 111.7(3) . . ?
C76A C71A C72A 123.2(3) . . ?
C71A C72A H72A 121.5 . . ?
C73A C72A C71A 117.0(3) . . ?
C73A C72A H72A 121.5 . . ?
O3A C73A C74A 112.4(3) . . ?
C72A C73A O3A 125.6(3) . . ?
C72A C73A C74A 122.0(3) . . ?
C73A C74A H74A 120.3 . . ?
C75A C74A C73A 119.4(3) . . ?
C75A C74A H74A 120.3 . . ?
C74A C75A H75A 120.8 . . ?
C74A C75A C76A 118.4(3) . . ?
C76A C75A H75A 120.8 . . ?
C71A C76A C33A 109.9(3) . . ?
C71A C76A C75A 119.9(3) . . ?
C75A C76A C33A 130.1(3) . . ?
O3A C77A H77D 109.5 . . ?
O3A C77A H77E 109.5 . . ?
O3A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C82A C81A C45A 127.0(3) . . ?
C82A C81A C86A 120.9(3) . . ?
C86A C81A C45A 112.0(3) . . ?
C81A C82A H82A 121.1 . . ?
C81A C82A C83A 117.8(3) . . ?
C83A C82A H82A 121.1 . . ?
O4A C83A C82A 124.8(3) . . ?
O4A C83A C84A 114.2(3) . . ?
C84A C83A C82A 121.1(3) . . ?
C83A C84A H84A 119.9 . . ?
C83A C84A C85A 120.2(3) . . ?
C85A C84A H84A 119.9 . . ?
C84A C85A H85A 120.2 . . ?
C86A C85A C84A 119.6(3) . . ?
C86A C85A H85A 120.2 . . ?
C81A C86A C43A 108.1(3) . . ?
C85A C86A C43A 131.5(3) . . ?
C85A C86A C81A 120.4(3) . . ?
O4A C87A H87D 109.5 . . ?
O4A C87A H87E 109.5 . . ?
O4A C87A H87F 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C53 C54 C55 179.4(3) . . . . ?
O2 C63 C64 C65 177.5(3) . . . . ?
O3 C73 C74 C75 -179.7(3) . . . . ?
O4 C83 C84 C85 -178.8(3) . . . . ?
C1 C2 C3 C4 -9.3(5) . . . . ?
C1 C2 C3 C24 166.6(3) . . . . ?
C1 C2 C14 C13 0.7(4) . . . . ?
C1 C9 C10 C4 -28.2(4) . . . . ?
C1 C9 C10 C5 148.5(3) . . . . ?
C1 C11 C12 C13 -0.1(5) . . . . ?
C1 C11 C12 C15 -179.7(3) . . . . ?
C2 C1 C9 C8 -166.5(3) . . . . ?
C2 C1 C9 C10 17.1(4) . . . . ?
C2 C1 C11 C12 4.1(4) . . . . ?
C2 C3 C4 C10 -2.7(5) . . . . ?
C2 C3 C4 C21 170.8(3) . . . . ?
C2 C3 C24 C23 -175.9(3) . . . . ?
C3 C2 C14 C13 -177.5(3) . . . . ?
C3 C4 C10 C5 -155.3(3) . . . . ?
C3 C4 C10 C9 21.2(4) . . . . ?
C3 C4 C21 C22 4.3(4) . . . . ?
C4 C3 C24 C23 0.0(5) . . . . ?
C4 C21 C22 C23 2.1(4) . . . . ?
C4 C21 C22 C25 -174.5(3) . . . . ?
C5 C6 C7 C8 -18.9(4) . . . . ?
C5 C6 C7 C44 163.5(3) . . . . ?
C5 C6 C34 C33 1.2(5) . . . . ?
C5 C31 C32 C33 1.1(5) . . . . ?
C5 C31 C32 C35 -177.5(3) . . . . ?
C6 C5 C10 C4 -166.3(3) . . . . ?
C6 C5 C10 C9 17.3(5) . . . . ?
C6 C5 C31 C32 1.6(5) . . . . ?
C6 C7 C8 C9 7.6(5) . . . . ?
C6 C7 C8 C41 177.4(3) . . . . ?
C6 C7 C44 C43 -178.1(3) . . . . ?
C7 C6 C34 C33 -179.8(3) . . . . ?
C7 C8 C9 C1 -160.5(3) . . . . ?
C7 C8 C9 C10 15.9(5) . . . . ?
C7 C8 C41 C42 2.6(5) . . . . ?
C8 C7 C44 C43 4.3(5) . . . . ?
C8 C9 C10 C4 155.1(3) . . . . ?
C8 C9 C10 C5 -28.2(4) . . . . ?
C8 C41 C42 C43 0.4(5) . . . . ?
C8 C41 C42 C45 -178.1(3) . . . . ?
C9 C1 C2 C3 2.2(4) . . . . ?
C9 C1 C2 C14 -176.0(3) . . . . ?
C9 C1 C11 C12 175.6(3) . . . . ?
C9 C8 C41 C42 172.6(3) . . . . ?
C10 C4 C21 C22 178.0(3) . . . . ?
C10 C5 C6 C7 6.6(5) . . . . ?
C10 C5 C6 C34 -174.3(3) . . . . ?
C10 C5 C31 C32 173.0(3) . . . . ?
C11 C1 C2 C3 173.9(3) . . . . ?
C11 C1 C2 C14 -4.3(4) . . . . ?
C11 C1 C9 C8 21.9(5) . . . . ?
C11 C1 C9 C10 -154.4(3) . . . . ?
C11 C12 C13 C14 -3.6(5) . . . . ?
C11 C12 C13 C56 178.8(3) . . . . ?
C11 C12 C15 C16 65.9(4) . . . . ?
C11 C12 C15 C17 -60.3(4) . . . . ?
C11 C12 C15 C51 -178.1(3) . . . . ?
C12 C13 C14 C2 3.2(5) . . . . ?
C12 C13 C56 C51 -0.1(4) . . . . ?
C12 C13 C56 C55 -178.8(3) . . . . ?
C12 C15 C51 C52 174.4(3) . . . . ?
C12 C15 C51 C56 -2.4(3) . . . . ?
C13 C12 C15 C16 -113.7(3) . . . . ?
C13 C12 C15 C17 120.1(3) . . . . ?
C13 C12 C15 C51 2.3(3) . . . . ?
C14 C2 C3 C4 168.9(3) . . . . ?
C14 C2 C3 C24 -15.2(5) . . . . ?
C14 C13 C56 C51 -177.4(3) . . . . ?
C14 C13 C56 C55 3.9(6) . . . . ?
C15 C12 C13 C14 176.1(3) . . . . ?
C15 C12 C13 C56 -1.5(4) . . . . ?
C15 C51 C52 C53 -179.8(3) . . . . ?
C15 C51 C56 C13 1.7(4) . . . . ?
C15 C51 C56 C55 -179.4(3) . . . . ?
C16 C15 C51 C52 -68.6(4) . . . . ?
C16 C15 C51 C56 114.6(3) . . . . ?
C17 C15 C51 C52 55.6(4) . . . . ?
C17 C15 C51 C56 -121.2(3) . . . . ?
C21 C4 C10 C5 31.2(5) . . . . ?
C21 C4 C10 C9 -152.3(3) . . . . ?
C21 C22 C23 C24 -7.6(5) . . . . ?
C21 C22 C23 C66 176.3(3) . . . . ?
C21 C22 C25 C26 68.1(4) . . . . ?
C21 C22 C25 C27 -55.1(4) . . . . ?
C21 C22 C25 C61 -176.5(3) . . . . ?
C22 C23 C24 C3 6.5(5) . . . . ?
C22 C23 C66 C61 3.5(3) . . . . ?
C22 C23 C66 C65 -175.4(4) . . . . ?
C22 C25 C61 C62 176.3(3) . . . . ?
C22 C25 C61 C66 -4.3(3) . . . . ?
C23 C22 C25 C26 -108.7(3) . . . . ?
C23 C22 C25 C27 128.1(3) . . . . ?
C23 C22 C25 C61 6.7(3) . . . . ?
C24 C3 C4 C10 -178.8(3) . . . . ?
C24 C3 C4 C21 -5.4(4) . . . . ?
C24 C23 C66 C61 -172.0(3) . . . . ?
C24 C23 C66 C65 9.1(6) . . . . ?
C25 C22 C23 C24 169.5(3) . . . . ?
C25 C22 C23 C66 -6.6(4) . . . . ?
C25 C61 C62 C63 179.2(3) . . . . ?
C25 C61 C66 C23 0.8(3) . . . . ?
C25 C61 C66 C65 179.9(3) . . . . ?
C26 C25 C61 C62 -67.8(4) . . . . ?
C26 C25 C61 C66 111.6(3) . . . . ?
C27 C25 C61 C62 54.5(4) . . . . ?
C27 C25 C61 C66 -126.1(3) . . . . ?
C31 C5 C6 C7 178.3(3) . . . . ?
C31 C5 C6 C34 -2.7(5) . . . . ?
C31 C5 C10 C4 22.4(5) . . . . ?
C31 C5 C10 C9 -153.9(3) . . . . ?
C31 C32 C33 C34 -2.7(5) . . . . ?
C31 C32 C33 C76 -178.4(3) . . . . ?
C31 C32 C35 C36 63.8(4) . . . . ?
C31 C32 C35 C37 -60.0(4) . . . . ?
C31 C32 C35 C71 -178.9(3) . . . . ?
C32 C33 C34 C6 1.5(5) . . . . ?
C32 C33 C76 C71 -3.4(4) . . . . ?
C32 C33 C76 C75 179.1(4) . . . . ?
C32 C35 C71 C72 178.8(3) . . . . ?
C32 C35 C71 C76 -4.4(3) . . . . ?
C33 C32 C35 C36 -115.0(3) . . . . ?
C33 C32 C35 C37 121.3(3) . . . . ?
C33 C32 C35 C71 2.3(3) . . . . ?
C34 C6 C7 C8 162.1(3) . . . . ?
C34 C6 C7 C44 -15.5(5) . . . . ?
C34 C33 C76 C71 -178.4(3) . . . . ?
C34 C33 C76 C75 4.0(6) . . . . ?
C35 C32 C33 C34 176.2(3) . . . . ?
C35 C32 C33 C76 0.4(4) . . . . ?
C35 C71 C72 C73 176.9(3) . . . . ?
C35 C71 C76 C33 5.0(4) . . . . ?
C35 C71 C76 C75 -177.1(3) . . . . ?
C36 C35 C71 C72 -64.1(4) . . . . ?
C36 C35 C71 C76 112.7(3) . . . . ?
C37 C35 C71 C72 60.0(4) . . . . ?
C37 C35 C71 C76 -123.2(3) . . . . ?
C41 C8 C9 C1 29.8(5) . . . . ?
C41 C8 C9 C10 -153.7(3) . . . . ?
C41 C42 C43 C44 -1.2(5) . . . . ?
C41 C42 C43 C86 -178.3(3) . . . . ?
C41 C42 C45 C46 -64.4(4) . . . . ?
C41 C42 C45 C47 56.3(4) . . . . ?
C41 C42 C45 C81 177.0(3) . . . . ?
C42 C43 C44 C7 -1.2(5) . . . . ?
C42 C43 C86 C81 1.1(4) . . . . ?
C42 C43 C86 C85 -177.3(3) . . . . ?
C42 C45 C81 C82 179.1(3) . . . . ?
C42 C45 C81 C86 2.4(3) . . . . ?
C43 C42 C45 C46 116.9(3) . . . . ?
C43 C42 C45 C47 -122.4(3) . . . . ?
C43 C42 C45 C81 -1.7(3) . . . . ?
C44 C7 C8 C9 -174.8(3) . . . . ?
C44 C7 C8 C41 -5.0(5) . . . . ?
C44 C43 C86 C81 -175.8(3) . . . . ?
C44 C43 C86 C85 5.9(6) . . . . ?
C45 C42 C43 C44 177.7(3) . . . . ?
C45 C42 C43 C86 0.5(4) . . . . ?
C45 C81 C82 C83 -173.8(3) . . . . ?
C45 C81 C86 C43 -2.2(4) . . . . ?
C45 C81 C86 C85 176.3(3) . . . . ?
C46 C45 C81 C82 62.3(4) . . . . ?
C46 C45 C81 C86 -114.4(3) . . . . ?
C47 C45 C81 C82 -60.9(4) . . . . ?
C47 C45 C81 C86 122.4(3) . . . . ?
C51 C52 C53 O1 -177.9(3) . . . . ?
C51 C52 C53 C54 1.3(5) . . . . ?
C52 C51 C56 C13 -175.3(3) . . . . ?
C52 C51 C56 C55 3.6(5) . . . . ?
C52 C53 C54 C55 0.3(5) . . . . ?
C53 C54 C55 C56 0.0(5) . . . . ?
C54 C55 C56 C13 176.7(3) . . . . ?
C54 C55 C56 C51 -1.9(5) . . . . ?
C56 C13 C14 C2 -179.8(3) . . . . ?
C56 C51 C52 C53 -3.3(5) . . . . ?
C57 O1 C53 C52 -174.2(3) . . . . ?
C57 O1 C53 C54 6.7(5) . . . . ?
C61 C62 C63 O2 -177.0(3) . . . . ?
C61 C62 C63 C64 0.6(5) . . . . ?
C62 C61 C66 C23 -179.8(3) . . . . ?
C62 C61 C66 C65 -0.7(5) . . . . ?
C62 C63 C64 C65 -0.2(5) . . . . ?
C63 C64 C65 C66 -0.6(6) . . . . ?
C64 C65 C66 C23 179.8(3) . . . . ?
C64 C65 C66 C61 1.1(5) . . . . ?
C66 C23 C24 C3 -178.5(3) . . . . ?
C66 C61 C62 C63 -0.1(5) . . . . ?
C67 O2 C63 C62 16.5(5) . . . . ?
C67 O2 C63 C64 -161.2(3) . . . . ?
C71 C72 C73 O3 -179.0(3) . . . . ?
C71 C72 C73 C74 -1.8(5) . . . . ?
C72 C71 C76 C33 -178.1(3) . . . . ?
C72 C71 C76 C75 -0.1(5) . . . . ?
C72 C73 C74 C75 2.8(6) . . . . ?
C73 C74 C75 C76 -2.4(6) . . . . ?
C74 C75 C76 C33 178.5(4) . . . . ?
C74 C75 C76 C71 1.1(5) . . . . ?
C76 C33 C34 C6 176.2(3) . . . . ?
C76 C71 C72 C73 0.4(5) . . . . ?
C77 O3 C73 C72 -12.6(5) . . . . ?
C77 O3 C73 C74 170.0(3) . . . . ?
C81 C82 C83 O4 177.1(3) . . . . ?
C81 C82 C83 C84 -2.9(5) . . . . ?
C82 C81 C86 C43 -179.2(3) . . . . ?
C82 C81 C86 C85 -0.6(5) . . . . ?
C82 C83 C84 C85 1.2(5) . . . . ?
C83 C84 C85 C86 1.0(5) . . . . ?
C84 C85 C86 C43 176.9(3) . . . . ?
C84 C85 C86 C81 -1.3(5) . . . . ?
C86 C43 C44 C7 175.3(3) . . . . ?
C86 C81 C82 C83 2.6(4) . . . . ?
C87 O4 C83 C82 -158.4(3) . . . . ?
C87 O4 C83 C84 21.6(4) . . . . ?
O1A C53A C54A C55A 177.3(3) . . . . ?
O2A C63A C64A C65A -178.1(3) . . . . ?
O3A C73A C74A C75A -179.4(3) . . . . ?
O4A C83A C84A C85A 177.5(3) . . . . ?
C1A C2A C3A C4A 17.1(4) . . . . ?
C1A C2A C3A C24A -163.9(3) . . . . ?
C1A C2A C14A C13A -4.9(4) . . . . ?
C1A C9A C10A C4A 30.7(4) . . . . ?
C1A C9A C10A C5A -151.6(3) . . . . ?
C1A C11A C12A C13A 0.2(5) . . . . ?
C1A C11A C12A C15A 178.5(3) . . . . ?
C2A C1A C9A C8A 163.0(3) . . . . ?
C2A C1A C9A C10A -20.1(4) . . . . ?
C2A C1A C11A C12A -2.4(5) . . . . ?
C2A C3A C4A C10A -6.7(5) . . . . ?
C2A C3A C4A C21A -176.8(3) . . . . ?
C2A C3A C24A C23A 177.7(3) . . . . ?
C3A C2A C14A C13A 173.6(3) . . . . ?
C3A C4A C10A C5A 165.5(3) . . . . ?
C3A C4A C10A C9A -16.9(5) . . . . ?
C3A C4A C21A C22A -2.8(5) . . . . ?
C4A C3A C24A C23A -3.4(5) . . . . ?
C4A C21A C22A C23A 0.5(5) . . . . ?
C4A C21A C22A C25A 179.1(3) . . . . ?
C5A C6A C7A C8A 10.9(5) . . . . ?
C5A C6A C7A C44A -168.5(3) . . . . ?
C5A C6A C34A C33A -4.3(5) . . . . ?
C5A C31A C32A C33A -1.7(5) . . . . ?
C5A C31A C32A C35A 176.0(3) . . . . ?
C6A C5A C10A C4A 159.0(3) . . . . ?
C6A C5A C10A C9A -18.4(5) . . . . ?
C6A C5A C31A C32A -5.4(5) . . . . ?
C6A C7A C8A C9A -3.9(4) . . . . ?
C6A C7A C8A C41A -176.0(3) . . . . ?
C6A C7A C44A C43A 178.5(3) . . . . ?
C7A C6A C34A C33A 176.8(3) . . . . ?
C7A C8A C9A C1A 162.8(3) . . . . ?
C7A C8A C9A C10A -14.2(5) . . . . ?
C7A C8A C41A C42A -3.0(5) . . . . ?
C8A C7A C44A C43A -0.9(5) . . . . ?
C8A C9A C10A C4A -152.3(3) . . . . ?
C8A C9A C10A C5A 25.4(4) . . . . ?
C8A C41A C42A C43A -0.1(5) . . . . ?
C8A C41A C42A C45A 179.2(3) . . . . ?
C9A C1A C2A C3A -4.5(4) . . . . ?
C9A C1A C2A C14A 174.1(3) . . . . ?
C9A C1A C11A C12A -171.0(3) . . . . ?
C9A C8A C41A C42A -174.9(3) . . . . ?
C10A C4A C21A C22A -172.9(3) . . . . ?
C10A C5A C6A C7A -0.4(5) . . . . ?
C10A C5A C6A C34A -179.3(3) . . . . ?
C10A C5A C31A C32A -177.6(3) . . . . ?
C11A C1A C2A C3A -173.8(3) . . . . ?
C11A C1A C2A C14A 4.7(4) . . . . ?
C11A C1A C9A C8A -28.6(5) . . . . ?
C11A C1A C9A C10A 148.3(3) . . . . ?
C11A C12A C13A C14A -0.1(5) . . . . ?
C11A C12A C13A C56A 176.6(3) . . . . ?
C11A C12A C15A C16A 69.5(4) . . . . ?
C11A C12A C15A C17A -54.7(4) . . . . ?
C11A C12A C15A C51A -173.4(3) . . . . ?
C12A C13A C14A C2A 2.5(5) . . . . ?
C12A C13A C56A C51A -2.5(3) . . . . ?
C12A C13A C56A C55A 176.4(3) . . . . ?
C12A C15A C51A C52A -179.2(3) . . . . ?
C12A C15A C51A C56A -6.7(3) . . . . ?
C13A C12A C15A C16A -112.0(3) . . . . ?
C13A C12A C15A C17A 123.8(3) . . . . ?
C13A C12A C15A C51A 5.1(3) . . . . ?
C14A C2A C3A C4A -161.4(3) . . . . ?
C14A C2A C3A C24A 17.5(5) . . . . ?
C14A C13A C56A C51A 173.8(3) . . . . ?
C14A C13A C56A C55A -7.4(6) . . . . ?
C15A C12A C13A C14A -178.7(3) . . . . ?
C15A C12A C13A C56A -2.0(4) . . . . ?
C15A C51A C52A C53A 171.9(3) . . . . ?
C15A C51A C56A C13A 6.0(4) . . . . ?
C15A C51A C56A C55A -172.9(3) . . . . ?
C16A C15A C51A C52A -61.5(4) . . . . ?
C16A C15A C51A C56A 111.1(3) . . . . ?
C17A C15A C51A C52A 64.1(4) . . . . ?
C17A C15A C51A C56A -123.4(3) . . . . ?
C21A C4A C10A C5A -24.6(5) . . . . ?
C21A C4A C10A C9A 152.9(3) . . . . ?
C21A C22A C23A C24A 0.4(5) . . . . ?
C21A C22A C23A C66A 179.3(3) . . . . ?
C21A C22A C25A C26A 57.3(4) . . . . ?
C21A C22A C25A C27A -63.5(4) . . . . ?
C21A C22A C25A C61A -180.0(3) . . . . ?
C22A C23A C24A C3A 1.0(5) . . . . ?
C22A C23A C66A C61A 0.5(4) . . . . ?
C22A C23A C66A C65A -178.5(4) . . . . ?
C22A C25A C61A C62A -177.7(3) . . . . ?
C22A C25A C61A C66A 1.6(4) . . . . ?
C23A C22A C25A C26A -124.1(3) . . . . ?
C23A C22A C25A C27A 115.1(3) . . . . ?
C23A C22A C25A C61A -1.3(3) . . . . ?
C24A C3A C4A C10A 174.3(3) . . . . ?
C24A C3A C4A C21A 4.3(5) . . . . ?
C24A C23A C66A C61A 179.3(3) . . . . ?
C24A C23A C66A C65A 0.2(6) . . . . ?
C25A C22A C23A C24A -178.3(3) . . . . ?
C25A C22A C23A C66A 0.6(4) . . . . ?
C25A C61A C62A C63A -179.0(3) . . . . ?
C25A C61A C66A C23A -1.4(4) . . . . ?
C25A C61A C66A C65A 177.8(3) . . . . ?
C26A C25A C61A C62A -56.4(5) . . . . ?
C26A C25A C61A C66A 122.9(3) . . . . ?
C27A C25A C61A C62A 66.0(4) . . . . ?
C27A C25A C61A C66A -114.7(3) . . . . ?
C31A C5A C6A C7A -172.6(3) . . . . ?
C31A C5A C6A C34A 8.5(5) . . . . ?
C31A C5A C10A C4A -28.9(5) . . . . ?
C31A C5A C10A C9A 153.6(3) . . . . ?
C31A C32A C33A C34A 6.1(5) . . . . ?
C31A C32A C33A C76A -177.2(3) . . . . ?
C31A C32A C35A C36A 53.6(4) . . . . ?
C31A C32A C35A C37A -70.2(4) . . . . ?
C31A C32A C35A C71A 175.5(3) . . . . ?
C32A C33A C34A C6A -3.0(5) . . . . ?
C32A C33A C76A C71A -0.2(3) . . . . ?
C32A C33A C76A C75A 175.8(3) . . . . ?
C32A C35A C71A C72A -179.1(3) . . . . ?
C32A C35A C71A C76A 6.6(3) . . . . ?
C33A C32A C35A C36A -128.6(3) . . . . ?
C33A C32A C35A C37A 107.7(3) . . . . ?
C33A C32A C35A C71A -6.7(3) . . . . ?
C34A C6A C7A C8A -170.2(3) . . . . ?
C34A C6A C7A C44A 10.4(5) . . . . ?
C34A C33A C76A C71A 176.2(3) . . . . ?
C34A C33A C76A C75A -7.9(5) . . . . ?
C35A C32A C33A C34A -172.0(3) . . . . ?
C35A C32A C33A C76A 4.7(3) . . . . ?
C35A C71A C72A C73A -178.3(3) . . . . ?
C35A C71A C76A C33A -4.4(4) . . . . ?
C35A C71A C76A C75A 179.2(3) . . . . ?
C36A C35A C71A C72A -57.6(4) . . . . ?
C36A C35A C71A C76A 128.0(3) . . . . ?
C37A C35A C71A C72A 67.7(4) . . . . ?
C37A C35A C71A C76A -106.6(3) . . . . ?
C41A C8A C9A C1A -25.4(5) . . . . ?
C41A C8A C9A C10A 157.6(3) . . . . ?
C41A C42A C43A C44A 2.8(5) . . . . ?
C41A C42A C43A C86A -179.0(3) . . . . ?
C41A C42A C45A C46A -63.6(4) . . . . ?
C41A C42A C45A C47A 57.4(4) . . . . ?
C41A C42A C45A C81A 177.7(3) . . . . ?
C42A C43A C44A C7A -2.2(5) . . . . ?
C42A C43A C86A C81A 0.6(4) . . . . ?
C42A C43A C86A C85A -179.7(3) . . . . ?
C42A C45A C81A C82A -178.6(3) . . . . ?
C42A C45A C81A C86A 3.5(3) . . . . ?
C43A C42A C45A C46A 115.7(3) . . . . ?
C43A C42A C45A C47A -123.3(3) . . . . ?
C43A C42A C45A C81A -3.0(3) . . . . ?
C44A C7A C8A C9A 175.6(3) . . . . ?
C44A C7A C8A C41A 3.5(5) . . . . ?
C44A C43A C86A C81A 178.6(4) . . . . ?
C44A C43A C86A C85A -1.8(6) . . . . ?
C45A C42A C43A C44A -176.6(3) . . . . ?
C45A C42A C43A C86A 1.6(4) . . . . ?
C45A C81A C82A C83A -177.0(3) . . . . ?
C45A C81A C86A C43A -2.7(4) . . . . ?
C45A C81A C86A C85A 177.6(3) . . . . ?
C46A C45A C81A C82A 62.8(4) . . . . ?
C46A C45A C81A C86A -115.1(3) . . . . ?
C47A C45A C81A C82A -59.4(4) . . . . ?
C47A C45A C81A C86A 122.8(3) . . . . ?
C51A C52A C53A O1A -178.6(3) . . . . ?
C51A C52A C53A C54A 1.3(5) . . . . ?
C52A C51A C56A C13A 179.2(3) . . . . ?
C52A C51A C56A C55A 0.3(5) . . . . ?
C52A C53A C54A C55A -2.5(5) . . . . ?
C53A C54A C55A C56A 2.6(5) . . . . ?
C54A C55A C56A C13A 179.8(3) . . . . ?
C54A C55A C56A C51A -1.5(5) . . . . ?
C56A C13A C14A C2A -173.3(3) . . . . ?
C56A C51A C52A C53A -0.2(5) . . . . ?
C57A O1A C53A C52A 166.8(3) . . . . ?
C57A O1A C53A C54A -13.0(4) . . . . ?
C61A C62A C63A O2A 178.3(3) . . . . ?
C61A C62A C63A C64A -0.7(5) . . . . ?
C62A C61A C66A C23A 178.0(3) . . . . ?
C62A C61A C66A C65A -2.8(5) . . . . ?
C62A C63A C64A C65A 0.7(5) . . . . ?
C63A C64A C65A C66A -1.8(5) . . . . ?
C64A C65A C66A C23A -178.3(3) . . . . ?
C64A C65A C66A C61A 2.8(5) . . . . ?
C66A C23A C24A C3A -177.6(3) . . . . ?
C66A C61A C62A C63A 1.7(5) . . . . ?
C67A O2A C63A C62A 175.7(3) . . . . ?
C67A O2A C63A C64A -5.5(5) . . . . ?
C71A C72A C73A O3A -179.0(3) . . . . ?
C71A C72A C73A C74A 2.4(5) . . . . ?
C72A C71A C76A C33A -178.8(3) . . . . ?
C72A C71A C76A C75A 4.8(5) . . . . ?
C72A C73A C74A C75A -0.6(5) . . . . ?
C73A C74A C75A C76A 0.7(5) . . . . ?
C74A C75A C76A C33A -178.3(3) . . . . ?
C74A C75A C76A C71A -2.7(5) . . . . ?
C76A C33A C34A C6A -178.9(3) . . . . ?
C76A C71A C72A C73A -4.6(5) . . . . ?
C77A O3A C73A C72A -14.8(5) . . . . ?
C77A O3A C73A C74A 163.9(3) . . . . ?
C81A C82A C83A O4A -178.0(3) . . . . ?
C81A C82A C83A C84A -0.2(5) . . . . ?
C82A C81A C86A C43A 179.2(3) . . . . ?
C82A C81A C86A C85A -0.4(5) . . . . ?
C82A C83A C84A C85A -0.6(5) . . . . ?
C83A C84A C85A C86A 0.9(5) . . . . ?
C84A C85A C86A C43A -179.9(3) . . . . ?
C84A C85A C86A C81A -0.4(5) . . . . ?
C86A C43A C44A C7A -180.0(3) . . . . ?
C86A C81A C82A C83A 0.7(5) . . . . ?
C87A O4A C83A C82A -8.0(5) . . . . ?
C87A O4A C83A C84A 174.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.188 0.057 1516.4 737.3 ?
2 0.500 -0.858 -0.148 1516.4 737.3 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 0 18 0.0277 -2.0001 0.0001 18.0000 0.9759 -0.2127 -0.2030
2 0 -18 0.0447 2.0001 -0.0001 -18.0000 -0.9759 0.2127 0.2030
0 -15 2 0.3104 0.0001 -14.9999 2.0004 0.2874 -0.1390 0.9778
0 15 -2 0.3734 -0.0001 14.9999 -2.0004 -0.2874 0.1390 -0.9778
12 0 1 0.0199 11.9999 0.0003 1.0009 -0.3214 -0.9391 -0.0336
-12 0 -1 0.0279 -11.9999 -0.0003 -1.0009 0.3214 0.9391 0.0336

_olex2_date_sample_data_collection 2016-01-17
_olex2_date_sample_submission    2016-01-15
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_raj25w
_database_code_depnum_ccdc_archive 'CCDC 2039942'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2021-02-20 downloaded from the CCDC.
;
_audit_creation_date             2015-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C62 H48, 0.69(C H2 Cl2)'
_chemical_formula_sum            'C62.69 H49.39 Cl1.39'
_chemical_formula_weight         851.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C62 H48'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.76405(18)
_cell_length_b                   26.5563(2)
_cell_length_c                   13.26570(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.2936(11)
_cell_angle_gamma                90.00
_cell_volume                     4698.81(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21115
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9440
_cell_measurement_theta_min      3.6510
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1797
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45255
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.16
_diffrn_reflns_theta_min         3.31
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -123.00    5.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -19.0000  -30.0000 128

#__ type_ start__ end____ width___ exp.time_
  2 omega -124.00  -79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987   37.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3987 -125.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
 10 omega   24.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
 12 omega   34.00  139.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -61.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
 13 omega   30.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
 14 omega   24.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 15 omega -115.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
 16 omega -124.00  -79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 17 omega -115.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
 18 omega    1.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3987  -99.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
 19 omega   47.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   15.0000  150.0000 131

#__ type_ start__ end____ width___ exp.time_
 20 omega   78.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   47.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   15.0000  -60.0000 131
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0538642000
_diffrn_orient_matrix_UB_12      0.0446636000
_diffrn_orient_matrix_UB_13      -0.0644255000
_diffrn_orient_matrix_UB_21      -0.0968781000
_diffrn_orient_matrix_UB_22      -0.0131700000
_diffrn_orient_matrix_UB_23      0.0326649000
_diffrn_orient_matrix_UB_31      0.0326262000
_diffrn_orient_matrix_UB_32      0.0345533000
_diffrn_orient_matrix_UB_33      0.0956556000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_number_gt                8553
_reflns_number_total             9442
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1218P)²+2.1401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.1988
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl1)=Sof(Cl2)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C34(H34), C36(H36),
  C37(H37), C38(H38), C39(H39), C41(H41), C44(H44), C46(H46), C47(H47),
 C48(H48), C49(H49)
3.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.39331(14) 0.65535(6) 0.71286(13) 0.0322(4) Uani 1 d . . .
C2 C 0.49569(14) 0.66667(7) 0.75875(13) 0.0322(4) Uani 1 d . . .
C3 C 0.56029(14) 0.62739(7) 0.81573(13) 0.0321(4) Uani 1 d . . .
C4 C 0.52828(14) 0.57641(7) 0.80102(13) 0.0319(4) Uani 1 d . . .
C5 C 0.39753(14) 0.51559(7) 0.69579(13) 0.0334(4) Uani 1 d . . .
C6 C 0.29431(15) 0.50329(7) 0.66191(14) 0.0359(4) Uani 1 d . . .
C7 C 0.21989(14) 0.54078(7) 0.67165(14) 0.0362(4) Uani 1 d . . .
C8 C 0.25188(14) 0.59121(7) 0.69801(14) 0.0345(4) Uani 1 d . . .
C9 C 0.35760(14) 0.60397(7) 0.71768(13) 0.0324(4) Uani 1 d . . .
C10 C 0.42803(14) 0.56524(6) 0.73863(13) 0.0321(4) Uani 1 d . . .
C11 C 0.33331(14) 0.69187(7) 0.64783(14) 0.0348(4) Uani 1 d . . .
H11 H 0.2652 0.6846 0.6154 0.042 Uiso 1 calc . . R
C12 C 0.37311(15) 0.73758(7) 0.63159(14) 0.0362(4) Uani 1 d . . .
C13 C 0.47340(15) 0.74930(7) 0.68129(14) 0.0350(4) Uani 1 d . . .
C14 C 0.53373(14) 0.71443(7) 0.74366(14) 0.0349(4) Uani 1 d . . .
H14 H 0.6013 0.7227 0.7766 0.042 Uiso 1 calc . . R
C15 C 0.49661(16) 0.79930(7) 0.64703(14) 0.0373(4) Uani 1 d . . .
C16 C 0.58489(16) 0.82783(7) 0.67529(15) 0.0406(4) Uani 1 d . . .
H16 H 0.6425 0.8152 0.7238 0.049 Uiso 1 calc . . R
C17 C 0.58596(18) 0.87488(8) 0.63058(16) 0.0451(5) Uani 1 d . . .
H17 H 0.6448 0.8950 0.6490 0.054 Uiso 1 calc . . R
C18 C 0.50178(18) 0.89296(8) 0.55903(16) 0.0459(5) Uani 1 d . . .
H18 H 0.5039 0.9254 0.5293 0.055 Uiso 1 calc . . R
C19 C 0.41429(18) 0.86446(8) 0.53005(16) 0.0441(5) Uani 1 d . . .
H19 H 0.3575 0.8768 0.4800 0.053 Uiso 1 calc . . R
C20 C 0.41187(16) 0.81758(7) 0.57599(15) 0.0395(4) Uani 1 d . . .
C21 C 0.59072(15) 0.53829(7) 0.85817(14) 0.0346(4) Uani 1 d . . .
H21 H 0.5691 0.5042 0.8518 0.042 Uiso 1 calc . . R
C22 C 0.68198(14) 0.55041(7) 0.92241(14) 0.0353(4) Uani 1 d . . .
C23 C 0.71389(14) 0.60083(7) 0.93540(14) 0.0361(4) Uani 1 d . . .
C24 C 0.65325(14) 0.63894(7) 0.88377(14) 0.0349(4) Uani 1 d . . .
H24 H 0.6744 0.6730 0.8943 0.042 Uiso 1 calc . . R
C25 C 0.81249(15) 0.60237(8) 1.01027(15) 0.0417(4) Uani 1 d . . .
C26 C 0.87452(17) 0.64258(9) 1.05054(19) 0.0508(5) Uani 1 d . . .
H26 H 0.8550 0.6761 1.0304 0.061 Uiso 1 calc . . R
C27 C 0.96614(18) 0.63273(11) 1.1212(2) 0.0594(6) Uani 1 d . . .
H27 H 1.0093 0.6598 1.1498 0.071 Uiso 1 calc . . R
C28 C 0.99428(18) 0.58334(10) 1.1497(2) 0.0583(6) Uani 1 d . . .
H28 H 1.0573 0.5771 1.1968 0.070 Uiso 1 calc . . R
C29 C 0.93212(18) 0.54305(10) 1.11073(18) 0.0518(5) Uani 1 d . . .
H29 H 0.9517 0.5096 1.1314 0.062 Uiso 1 calc . . R
C30 C 0.84067(16) 0.55261(8) 1.04085(16) 0.0429(4) Uani 1 d . . .
C31 C 0.46915(15) 0.48173(7) 0.67382(14) 0.0350(4) Uani 1 d . . .
H31 H 0.5380 0.4909 0.6900 0.042 Uiso 1 calc . . R
C32 C 0.43972(15) 0.43580(7) 0.62929(14) 0.0362(4) Uani 1 d . . .
C33 C 0.33807(16) 0.42161(7) 0.60783(15) 0.0395(4) Uani 1 d . . .
C34 C 0.26607(16) 0.45496(7) 0.62080(15) 0.0397(4) Uani 1 d . . .
H34 H 0.1974 0.4455 0.6022 0.048 Uiso 1 calc . . R
C35 C 0.32970(17) 0.36956(7) 0.56852(16) 0.0432(5) Uani 1 d . . .
C36 C 0.24782(19) 0.33732(8) 0.54239(19) 0.0522(5) Uani 1 d . . .
H36 H 0.1833 0.3481 0.5470 0.063 Uiso 1 calc . . R
C37 C 0.2626(2) 0.28881(9) 0.5093(2) 0.0572(6) Uani 1 d . . .
H37 H 0.2079 0.2659 0.4929 0.069 Uiso 1 calc . . R
C38 C 0.3557(2) 0.27363(8) 0.50013(18) 0.0549(6) Uani 1 d . . .
H38 H 0.3638 0.2407 0.4752 0.066 Uiso 1 calc . . R
C39 C 0.4382(2) 0.30572(8) 0.52678(17) 0.0503(5) Uani 1 d . . .
H39 H 0.5024 0.2949 0.5209 0.060 Uiso 1 calc . . R
C40 C 0.42492(17) 0.35383(7) 0.56218(15) 0.0425(5) Uani 1 d . . .
C41 C 0.18248(14) 0.62625(7) 0.71996(14) 0.0372(4) Uani 1 d . . .
H41 H 0.2038 0.6595 0.7409 0.045 Uiso 1 calc . . R
C42 C 0.08444(15) 0.61265(8) 0.71122(15) 0.0402(4) Uani 1 d . . .
C43 C 0.05144(15) 0.56384(8) 0.67675(15) 0.0414(4) Uani 1 d . . .
C44 C 0.11803(15) 0.52846(8) 0.65850(15) 0.0410(4) Uani 1 d . . .
H44 H 0.0952 0.4955 0.6369 0.049 Uiso 1 calc . . R
C45 C -0.05603(16) 0.56051(9) 0.67224(16) 0.0456(5) Uani 1 d . . .
C46 C -0.12377(17) 0.52099(10) 0.64066(18) 0.0515(5) Uani 1 d . . .
H46 H -0.1031 0.4901 0.6165 0.062 Uiso 1 calc . . R
C47 C -0.22305(17) 0.52846(11) 0.64582(18) 0.0546(6) Uani 1 d . . .
H47 H -0.2708 0.5023 0.6249 0.066 Uiso 1 calc . . R
C48 C -0.25217(18) 0.57348(11) 0.68095(19) 0.0571(6) Uani 1 d . . .
H48 H -0.3198 0.5776 0.6843 0.068 Uiso 1 calc . . R
C49 C -0.18527(17) 0.61286(10) 0.71146(18) 0.0523(5) Uani 1 d . . .
H49 H -0.2065 0.6438 0.7349 0.063 Uiso 1 calc . . R
C50 C -0.08647(16) 0.60598(9) 0.70689(16) 0.0466(5) Uani 1 d . . .
C51 C 0.32473(16) 0.78059(7) 0.56013(15) 0.0402(4) Uani 1 d . . .
C52 C 0.23588(17) 0.80287(8) 0.59604(18) 0.0473(5) Uani 1 d . . .
H52A H 0.1817 0.7780 0.5858 0.071 Uiso 1 calc . . GR
H52B H 0.2117 0.8331 0.5553 0.071 Uiso 1 calc . . GR
H52C H 0.2575 0.8117 0.6699 0.071 Uiso 1 calc . . GR
C53 C 0.29076(18) 0.76388(8) 0.44543(16) 0.0485(5) Uani 1 d . . .
H53A H 0.3483 0.7503 0.4231 0.073 Uiso 1 calc . . GR
H53B H 0.2634 0.7929 0.4020 0.073 Uiso 1 calc . . GR
H53C H 0.2391 0.7378 0.4384 0.073 Uiso 1 calc . . GR
C61 C 0.75967(16) 0.51543(8) 0.98947(15) 0.0408(4) Uani 1 d . . .
C62 C 0.71640(19) 0.48834(8) 1.07078(16) 0.0481(5) Uani 1 d . . .
H62A H 0.6958 0.5133 1.1159 0.072 Uiso 1 calc . . GR
H62B H 0.7676 0.4662 1.1129 0.072 Uiso 1 calc . . GR
H62C H 0.6582 0.4682 1.0355 0.072 Uiso 1 calc . . GR
C63 C 0.79811(19) 0.47685(9) 0.92251(18) 0.0543(6) Uani 1 d . . .
H63A H 0.7433 0.4542 0.8892 0.081 Uiso 1 calc . . GR
H63B H 0.8526 0.4572 0.9666 0.081 Uiso 1 calc . . GR
H63C H 0.8230 0.4945 0.8690 0.081 Uiso 1 calc . . GR
C71 C 0.50236(17) 0.39555(7) 0.59474(15) 0.0400(4) Uani 1 d . . .
C72 C 0.53911(19) 0.41379(8) 0.50027(16) 0.0470(5) Uani 1 d . . .
H72A H 0.4813 0.4233 0.4439 0.071 Uiso 1 calc . . GR
H72B H 0.5763 0.3867 0.4765 0.071 Uiso 1 calc . . GR
H72C H 0.5830 0.4430 0.5203 0.071 Uiso 1 calc . . GR
C73 C 0.59288(17) 0.37965(8) 0.68170(16) 0.0444(5) Uani 1 d . . .
H73A H 0.6404 0.4077 0.6983 0.067 Uiso 1 calc . . GR
H73B H 0.6258 0.3506 0.6586 0.067 Uiso 1 calc . . GR
H73C H 0.5703 0.3705 0.7438 0.067 Uiso 1 calc . . GR
C81 C 0.00037(16) 0.64287(9) 0.73801(17) 0.0467(5) Uani 1 d . . .
C82 C 0.02395(19) 0.65318(12) 0.8560(2) 0.0607(6) Uani 1 d . . .
H82A H 0.0338 0.6211 0.8939 0.091 Uiso 1 calc . . GR
H82B H -0.0321 0.6714 0.8724 0.091 Uiso 1 calc . . GR
H82C H 0.0851 0.6735 0.8768 0.091 Uiso 1 calc . . GR
C83 C -0.01820(18) 0.69273(9) 0.6792(2) 0.0554(6) Uani 1 d . . .
H83A H 0.0403 0.7147 0.7026 0.083 Uiso 1 calc . . GR
H83B H -0.0775 0.7091 0.6928 0.083 Uiso 1 calc . . GR
H83C H -0.0293 0.6864 0.6044 0.083 Uiso 1 calc . . GR
Cl1 Cl 0.17609(7) 0.62067(3) 0.40380(8) 0.0640(3) Uani 0.694(2) d A 1 .
Cl2 Cl 0.01991(9) 0.69549(4) 0.39898(9) 0.0727(4) Uani 0.694(2) d A 1 .
C1S C 0.0552(3) 0.63132(15) 0.4204(3) 0.0639(10) Uani 0.694(2) d A 1 .
H1SA H 0.0530 0.6216 0.4919 0.077 Uiso 0.694(2) calc A 1 R
H1SB H 0.0066 0.6100 0.3711 0.077 Uiso 0.694(2) calc A 1 R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.422(3) . ?
C1 C9 1.457(2) . ?
C1 C11 1.420(2) . ?
C2 C3 1.455(2) . ?
C2 C14 1.405(2) . ?
C3 C4 1.422(2) . ?
C3 C24 1.406(3) . ?
C4 C10 1.454(3) . ?
C4 C21 1.420(2) . ?
C5 C6 1.418(3) . ?
C5 C10 1.456(2) . ?
C5 C31 1.417(3) . ?
C6 C7 1.457(3) . ?
C6 C34 1.411(3) . ?
C7 C8 1.426(3) . ?
C7 C44 1.408(3) . ?
C8 C9 1.454(3) . ?
C8 C41 1.414(3) . ?
C9 C10 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(3) . ?
C12 C13 1.410(3) . ?
C12 C51 1.528(2) . ?
C13 C14 1.376(3) . ?
C13 C15 1.464(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(3) . ?
C15 C20 1.393(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 C51 1.524(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(3) . ?
C22 C23 1.406(3) . ?
C22 C61 1.526(2) . ?
C23 C24 1.381(3) . ?
C23 C25 1.471(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 C30 1.408(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C30 C61 1.519(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(3) . ?
C32 C33 1.409(3) . ?
C32 C71 1.514(3) . ?
C33 C34 1.371(3) . ?
C33 C35 1.472(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 C40 1.398(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(3) . ?
C40 C71 1.524(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(3) . ?
C42 C43 1.412(3) . ?
C42 C81 1.521(3) . ?
C43 C44 1.375(3) . ?
C43 C45 1.468(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(3) . ?
C45 C50 1.393(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.399(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(3) . ?
C50 C81 1.522(3) . ?
C51 C52 1.536(3) . ?
C51 C53 1.543(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.534(3) . ?
C61 C63 1.533(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C71 C72 1.541(3) . ?
C71 C73 1.533(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C81 C82 1.543(3) . ?
C81 C83 1.526(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
Cl1 C1S 1.755(5) . ?
Cl2 C1S 1.775(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 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
C2 C1 C9 119.24(16) . . ?
C11 C1 C2 118.82(16) . . ?
C11 C1 C9 120.97(16) . . ?
C1 C2 C3 118.98(16) . . ?
C14 C2 C1 119.62(16) . . ?
C14 C2 C3 121.30(16) . . ?
C4 C3 C2 118.83(16) . . ?
C24 C3 C2 121.31(16) . . ?
C24 C3 C4 119.86(16) . . ?
C3 C4 C10 119.38(16) . . ?
C21 C4 C3 118.64(17) . . ?
C21 C4 C10 121.52(16) . . ?
C6 C5 C10 120.13(17) . . ?
C31 C5 C6 118.82(17) . . ?
C31 C5 C10 120.45(17) . . ?
C5 C6 C7 119.06(17) . . ?
C34 C6 C5 119.39(18) . . ?
C34 C6 C7 121.55(18) . . ?
C8 C7 C6 118.83(17) . . ?
C44 C7 C6 122.05(18) . . ?
C44 C7 C8 119.10(18) . . ?
C7 C8 C9 119.84(17) . . ?
C41 C8 C7 119.01(17) . . ?
C41 C8 C9 120.45(17) . . ?
C8 C9 C1 122.95(16) . . ?
C10 C9 C1 118.32(16) . . ?
C10 C9 C8 118.69(16) . . ?
C4 C10 C5 123.27(16) . . ?
C9 C10 C4 118.61(16) . . ?
C9 C10 C5 118.11(16) . . ?
C1 C11 H11 119.8 . . ?
C12 C11 C1 120.37(17) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.35(17) . . ?
C11 C12 C51 129.03(18) . . ?
C13 C12 C51 110.57(16) . . ?
C12 C13 C15 108.58(16) . . ?
C14 C13 C12 120.57(17) . . ?
C14 C13 C15 130.67(18) . . ?
C2 C14 H14 119.9 . . ?
C13 C14 C2 120.17(17) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C13 130.41(18) . . ?
C20 C15 C13 108.40(17) . . ?
C20 C15 C16 121.20(18) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.24(19) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 H19 120.7 . . ?
C15 C20 C51 111.57(16) . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 C51 128.31(19) . . ?
C4 C21 H21 119.8 . . ?
C22 C21 C4 120.35(17) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 120.69(17) . . ?
C21 C22 C61 128.46(18) . . ?
C23 C22 C61 110.83(17) . . ?
C22 C23 C25 108.50(17) . . ?
C24 C23 C22 120.30(17) . . ?
C24 C23 C25 131.17(18) . . ?
C3 C24 H24 120.0 . . ?
C23 C24 C3 120.09(17) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C23 131.1(2) . . ?
C26 C25 C30 120.73(19) . . ?
C30 C25 C23 108.12(18) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(2) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.3(2) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(2) . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C61 111.18(17) . . ?
C29 C30 C25 120.2(2) . . ?
C29 C30 C61 128.6(2) . . ?
C5 C31 H31 119.8 . . ?
C32 C31 C5 120.42(18) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 119.85(18) . . ?
C31 C32 C71 128.94(19) . . ?
C33 C32 C71 111.20(17) . . ?
C32 C33 C35 108.04(18) . . ?
C34 C33 C32 120.97(18) . . ?
C34 C33 C35 130.9(2) . . ?
C6 C34 H34 120.1 . . ?
C33 C34 C6 119.82(19) . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C33 130.9(2) . . ?
C36 C35 C40 121.0(2) . . ?
C40 C35 C33 108.03(19) . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.4(2) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(2) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.7(2) . . ?
C40 C39 H39 120.6 . . ?
C35 C40 C71 111.49(17) . . ?
C39 C40 C35 119.9(2) . . ?
C39 C40 C71 128.5(2) . . ?
C8 C41 H41 119.7 . . ?
C42 C41 C8 120.60(18) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 119.95(19) . . ?
C41 C42 C81 129.04(19) . . ?
C43 C42 C81 110.96(18) . . ?
C42 C43 C45 107.99(19) . . ?
C44 C43 C42 120.62(19) . . ?
C44 C43 C45 131.3(2) . . ?
C7 C44 H44 119.8 . . ?
C43 C44 C7 120.39(18) . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C43 130.4(2) . . ?
C50 C45 C43 108.45(19) . . ?
C50 C45 C46 121.1(2) . . ?
C45 C46 H46 121.1 . . ?
C45 C46 C47 117.8(2) . . ?
C47 C46 H46 121.1 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(2) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.7(2) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.4(2) . . ?
C50 C49 H49 120.8 . . ?
C45 C50 C81 111.57(19) . . ?
C49 C50 C45 120.4(2) . . ?
C49 C50 C81 128.0(2) . . ?
C12 C51 C52 110.72(17) . . ?
C12 C51 C53 112.11(16) . . ?
C20 C51 C12 100.87(16) . . ?
C20 C51 C52 111.62(16) . . ?
C20 C51 C53 110.99(17) . . ?
C52 C51 C53 110.24(18) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C22 C61 C62 110.95(17) . . ?
C22 C61 C63 111.19(16) . . ?
C30 C61 C22 101.35(16) . . ?
C30 C61 C62 111.02(17) . . ?
C30 C61 C63 111.99(19) . . ?
C63 C61 C62 110.09(19) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C32 C71 C40 100.86(17) . . ?
C32 C71 C72 110.50(16) . . ?
C32 C71 C73 112.61(16) . . ?
C40 C71 C72 110.18(17) . . ?
C40 C71 C73 113.24(16) . . ?
C73 C71 C72 109.24(18) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C42 C81 C50 100.89(18) . . ?
C42 C81 C82 110.44(18) . . ?
C42 C81 C83 112.30(19) . . ?
C50 C81 C82 110.1(2) . . ?
C50 C81 C83 113.50(18) . . ?
C83 C81 C82 109.4(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Cl1 C1S Cl2 111.4(2) . . ?
Cl1 C1S H1SA 109.3 . . ?
Cl1 C1S H1SB 109.3 . . ?
Cl2 C1S H1SA 109.3 . . ?
Cl2 C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?

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
C1 C2 C3 C4 16.7(2) . . . . ?
C1 C2 C3 C24 -163.81(17) . . . . ?
C1 C2 C14 C13 -2.7(3) . . . . ?
C1 C9 C10 C4 28.9(2) . . . . ?
C1 C9 C10 C5 -150.43(16) . . . . ?
C1 C11 C12 C13 -1.5(3) . . . . ?
C1 C11 C12 C51 175.74(18) . . . . ?
C2 C1 C9 C8 163.63(17) . . . . ?
C2 C1 C9 C10 -18.6(2) . . . . ?
C2 C1 C11 C12 -1.4(3) . . . . ?
C2 C3 C4 C10 -6.5(3) . . . . ?
C2 C3 C4 C21 -178.89(16) . . . . ?
C2 C3 C24 C23 -178.80(17) . . . . ?
C3 C2 C14 C13 173.82(17) . . . . ?
C3 C4 C10 C5 162.86(17) . . . . ?
C3 C4 C10 C9 -16.5(2) . . . . ?
C3 C4 C21 C22 -3.0(3) . . . . ?
C4 C3 C24 C23 0.7(3) . . . . ?
C4 C21 C22 C23 2.0(3) . . . . ?
C4 C21 C22 C61 -179.71(17) . . . . ?
C5 C6 C7 C8 10.6(3) . . . . ?
C5 C6 C7 C44 -167.70(17) . . . . ?
C5 C6 C34 C33 -4.2(3) . . . . ?
C5 C31 C32 C33 -1.7(3) . . . . ?
C5 C31 C32 C71 176.60(17) . . . . ?
C6 C5 C10 C4 162.01(17) . . . . ?
C6 C5 C10 C9 -18.6(2) . . . . ?
C6 C5 C31 C32 -6.0(3) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C6 C7 C8 C41 -172.38(16) . . . . ?
C6 C7 C44 C43 174.57(18) . . . . ?
C7 C6 C34 C33 176.61(17) . . . . ?
C7 C8 C9 C1 160.27(17) . . . . ?
C7 C8 C9 C10 -17.5(3) . . . . ?
C7 C8 C41 C42 -3.1(3) . . . . ?
C8 C7 C44 C43 -3.7(3) . . . . ?
C8 C9 C10 C4 -153.19(16) . . . . ?
C8 C9 C10 C5 27.4(2) . . . . ?
C8 C41 C42 C43 -2.1(3) . . . . ?
C8 C41 C42 C81 175.28(19) . . . . ?
C9 C1 C2 C3 -4.3(2) . . . . ?
C9 C1 C2 C14 172.27(16) . . . . ?
C9 C1 C11 C12 -169.96(17) . . . . ?
C9 C8 C41 C42 -173.55(17) . . . . ?
C10 C4 C21 C22 -175.17(17) . . . . ?
C10 C5 C6 C7 -0.6(2) . . . . ?
C10 C5 C6 C34 -179.86(16) . . . . ?
C10 C5 C31 C32 -177.18(16) . . . . ?
C11 C1 C2 C3 -173.12(16) . . . . ?
C11 C1 C2 C14 3.5(3) . . . . ?
C11 C1 C9 C8 -27.9(3) . . . . ?
C11 C1 C9 C10 149.91(17) . . . . ?
C11 C12 C13 C14 2.4(3) . . . . ?
C11 C12 C13 C15 177.92(17) . . . . ?
C11 C12 C51 C20 -177.0(2) . . . . ?
C11 C12 C51 C52 64.7(3) . . . . ?
C11 C12 C51 C53 -58.8(3) . . . . ?
C12 C13 C14 C2 -0.2(3) . . . . ?
C12 C13 C15 C16 178.7(2) . . . . ?
C12 C13 C15 C20 -0.9(2) . . . . ?
C13 C12 C51 C20 0.5(2) . . . . ?
C13 C12 C51 C52 -117.78(19) . . . . ?
C13 C12 C51 C53 118.6(2) . . . . ?
C13 C15 C16 C17 -179.60(19) . . . . ?
C13 C15 C20 C19 -179.09(18) . . . . ?
C13 C15 C20 C51 1.2(2) . . . . ?
C14 C2 C3 C4 -159.88(17) . . . . ?
C14 C2 C3 C24 19.6(3) . . . . ?
C14 C13 C15 C16 -6.4(3) . . . . ?
C14 C13 C15 C20 174.06(19) . . . . ?
C15 C13 C14 C2 -174.64(18) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C15 C20 C51 C12 -1.1(2) . . . . ?
C15 C20 C51 C52 116.56(19) . . . . ?
C15 C20 C51 C53 -120.03(18) . . . . ?
C16 C15 C20 C19 1.3(3) . . . . ?
C16 C15 C20 C51 -178.38(18) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C18 C19 C20 C15 -1.9(3) . . . . ?
C18 C19 C20 C51 177.7(2) . . . . ?
C19 C20 C51 C12 179.3(2) . . . . ?
C19 C20 C51 C52 -63.1(3) . . . . ?
C19 C20 C51 C53 60.3(3) . . . . ?
C20 C15 C16 C17 -0.1(3) . . . . ?
C21 C4 C10 C5 -25.0(3) . . . . ?
C21 C4 C10 C9 155.66(17) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C21 C22 C23 C25 178.49(17) . . . . ?
C21 C22 C61 C30 -179.28(19) . . . . ?
C21 C22 C61 C62 -61.3(3) . . . . ?
C21 C22 C61 C63 61.5(3) . . . . ?
C22 C23 C24 C3 -1.7(3) . . . . ?
C22 C23 C25 C26 -178.7(2) . . . . ?
C22 C23 C25 C30 1.1(2) . . . . ?
C23 C22 C61 C30 -0.9(2) . . . . ?
C23 C22 C61 C62 117.05(19) . . . . ?
C23 C22 C61 C63 -120.1(2) . . . . ?
C23 C25 C26 C27 -179.5(2) . . . . ?
C23 C25 C30 C29 179.1(2) . . . . ?
C23 C25 C30 C61 -1.7(2) . . . . ?
C24 C3 C4 C10 173.97(16) . . . . ?
C24 C3 C4 C21 1.6(3) . . . . ?
C24 C23 C25 C26 -0.8(4) . . . . ?
C24 C23 C25 C30 179.0(2) . . . . ?
C25 C23 C24 C3 -179.39(19) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C25 C30 C61 C22 1.6(2) . . . . ?
C25 C30 C61 C62 -116.3(2) . . . . ?
C25 C30 C61 C63 120.2(2) . . . . ?
C26 C25 C30 C29 -1.1(3) . . . . ?
C26 C25 C30 C61 178.1(2) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C25 0.3(3) . . . . ?
C28 C29 C30 C61 -178.7(2) . . . . ?
C29 C30 C61 C22 -179.3(2) . . . . ?
C29 C30 C61 C62 62.8(3) . . . . ?
C29 C30 C61 C63 -60.7(3) . . . . ?
C30 C25 C26 C27 0.7(4) . . . . ?
C31 C5 C6 C7 -171.79(16) . . . . ?
C31 C5 C6 C34 9.0(3) . . . . ?
C31 C5 C10 C4 -27.0(3) . . . . ?
C31 C5 C10 C9 152.38(17) . . . . ?
C31 C32 C33 C34 6.7(3) . . . . ?
C31 C32 C33 C35 -175.57(16) . . . . ?
C31 C32 C71 C40 175.27(18) . . . . ?
C31 C32 C71 C72 -68.2(3) . . . . ?
C31 C32 C71 C73 54.3(3) . . . . ?
C32 C33 C34 C6 -3.7(3) . . . . ?
C32 C33 C35 C36 175.6(2) . . . . ?
C32 C33 C35 C40 -2.7(2) . . . . ?
C33 C32 C71 C40 -6.3(2) . . . . ?
C33 C32 C71 C72 110.25(19) . . . . ?
C33 C32 C71 C73 -127.29(18) . . . . ?
C33 C35 C36 C37 -178.3(2) . . . . ?
C33 C35 C40 C39 -179.85(18) . . . . ?
C33 C35 C40 C71 -1.5(2) . . . . ?
C34 C6 C7 C8 -170.15(17) . . . . ?
C34 C6 C7 C44 11.5(3) . . . . ?
C34 C33 C35 C36 -7.0(4) . . . . ?
C34 C33 C35 C40 174.7(2) . . . . ?
C35 C33 C34 C6 179.21(19) . . . . ?
C35 C36 C37 C38 -1.7(4) . . . . ?
C35 C40 C71 C32 4.6(2) . . . . ?
C35 C40 C71 C72 -112.2(2) . . . . ?
C35 C40 C71 C73 125.15(19) . . . . ?
C36 C35 C40 C39 1.7(3) . . . . ?
C36 C35 C40 C71 -179.95(19) . . . . ?
C36 C37 C38 C39 2.1(4) . . . . ?
C37 C38 C39 C40 -0.6(3) . . . . ?
C38 C39 C40 C35 -1.3(3) . . . . ?
C38 C39 C40 C71 -179.4(2) . . . . ?
C39 C40 C71 C32 -177.2(2) . . . . ?
C39 C40 C71 C72 66.0(3) . . . . ?
C39 C40 C71 C73 -56.6(3) . . . . ?
C40 C35 C36 C37 -0.2(3) . . . . ?
C41 C8 C9 C1 -29.4(3) . . . . ?
C41 C8 C9 C10 152.89(17) . . . . ?
C41 C42 C43 C44 4.5(3) . . . . ?
C41 C42 C43 C45 -178.42(18) . . . . ?
C41 C42 C81 C50 178.6(2) . . . . ?
C41 C42 C81 C82 -64.9(3) . . . . ?
C41 C42 C81 C83 57.4(3) . . . . ?
C42 C43 C44 C7 -1.5(3) . . . . ?
C42 C43 C45 C46 178.1(2) . . . . ?
C42 C43 C45 C50 -2.0(2) . . . . ?
C43 C42 C81 C50 -3.8(2) . . . . ?
C43 C42 C81 C82 112.6(2) . . . . ?
C43 C42 C81 C83 -125.0(2) . . . . ?
C43 C45 C46 C47 179.3(2) . . . . ?
C43 C45 C50 C49 -179.4(2) . . . . ?
C43 C45 C50 C81 -0.5(2) . . . . ?
C44 C7 C8 C9 176.51(17) . . . . ?
C44 C7 C8 C41 6.0(3) . . . . ?
C44 C43 C45 C46 -5.2(4) . . . . ?
C44 C43 C45 C50 174.7(2) . . . . ?
C45 C43 C44 C7 -177.8(2) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
C45 C50 C81 C42 2.5(2) . . . . ?
C45 C50 C81 C82 -114.1(2) . . . . ?
C45 C50 C81 C83 122.9(2) . . . . ?
C46 C45 C50 C49 0.5(3) . . . . ?
C46 C45 C50 C81 179.4(2) . . . . ?
C46 C47 C48 C49 0.5(4) . . . . ?
C47 C48 C49 C50 -0.6(4) . . . . ?
C48 C49 C50 C45 0.1(3) . . . . ?
C48 C49 C50 C81 -178.6(2) . . . . ?
C49 C50 C81 C42 -178.6(2) . . . . ?
C49 C50 C81 C82 64.7(3) . . . . ?
C49 C50 C81 C83 -58.3(3) . . . . ?
C50 C45 C46 C47 -0.5(3) . . . . ?
C51 C12 C13 C14 -175.36(17) . . . . ?
C51 C12 C13 C15 0.2(2) . . . . ?
C61 C22 C23 C24 -178.22(17) . . . . ?
C61 C22 C23 C25 0.0(2) . . . . ?
C71 C32 C33 C34 -171.86(17) . . . . ?
C71 C32 C33 C35 5.8(2) . . . . ?
C81 C42 C43 C44 -173.35(18) . . . . ?
C81 C42 C43 C45 3.8(2) . . . . ?

_olex2_date_sample_submission    2015-12-14
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_raj26r
_database_code_depnum_ccdc_archive 'CCDC 2039943'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2021-02-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C66 H56'
_chemical_formula_sum            'C66 H56'
_chemical_formula_weight         849.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H56 C H Cl3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.4517(6)
_cell_length_b                   15.0266(6)
_cell_length_c                   26.3973(10)
_cell_angle_alpha                81.001(3)
_cell_angle_beta                 81.996(3)
_cell_angle_gamma                80.366(3)
_cell_volume                     5544.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13189
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      73.2810
_cell_measurement_theta_min      3.0000
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78503
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.31
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -71.00   33.00   1.0000   11.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987   57.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega -131.00   48.00   1.0000   11.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987    0.0000 -180.0000 179

#__ type_ start__ end____ width___ exp.time_
  3 omega -115.00  -12.00   1.0000   11.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
  4 omega    8.00  120.00   1.0000   11.2500
omega____ theta____ kappa____ phi______ frames
    -       41.3987   77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   83.00   1.0000   11.2500
omega____ theta____ kappa____ phi______ frames
    -       41.3987  -99.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00  108.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878 -125.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   90.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00  142.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
  9 omega   94.00  178.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   75.00  178.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   77.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00   90.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
 12 omega   34.00   98.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
 13 omega   24.00   99.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000  120.0000 75

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  178.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
 15 omega   33.00  110.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878 -125.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00  122.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878 -125.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
 17 omega   30.00   90.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
 18 omega   78.00  178.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
 19 omega -115.00  -12.00   1.0000   11.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
 20 omega -115.00  -12.00   1.0000   11.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
 21 omega -120.00   -8.00   1.0000   11.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 22 omega -120.00   -8.00   1.0000   11.2500
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 23 omega   23.00   99.00   1.0000   11.2500
omega____ theta____ kappa____ phi______ frames
    -       41.3987 -125.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 24 omega    8.00  120.00   1.0000   11.2500
omega____ theta____ kappa____ phi______ frames
    -       41.3987   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega   47.00  178.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   15.0000 -120.0000 131

#__ type_ start__ end____ width___ exp.time_
 26 omega   78.00  161.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000 -150.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0373806000
_diffrn_orient_matrix_UB_12      -0.0254476000
_diffrn_orient_matrix_UB_13      0.0571180000
_diffrn_orient_matrix_UB_21      -0.0537705000
_diffrn_orient_matrix_UB_22      -0.0701192000
_diffrn_orient_matrix_UB_23      -0.0153448000
_diffrn_orient_matrix_UB_31      0.0869621000
_diffrn_orient_matrix_UB_32      -0.0738533000
_diffrn_orient_matrix_UB_33      0.0064165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_number_gt                13732
_reflns_number_total             22037
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         22037
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1399P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2312
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C21(H21), C24(H24), C31(H31), C34(H34), C41(H41),
 C44(H44), C52(H52), C54(H54), C55(H55), C62(H62), C64(H64), C65(H65), C72(H72),
  C74(H74), C75(H75), C82(H82), C84(H84), C85(H85), C11A(H11A), C14A(H14A),
 C21A(H21A), C24A(H24A), C31A(H31A), C34A(H34A), C41A(H41A), C44A(H44A),
 C52A(H52A), C54A(H54A), C55A(H55A), C62A(H62A), C64A(H64A), C65A(H65A),
 C72A(H72A), C74A(H74A), C75A(H75A), C82A(H82A), C84A(H84A), C85A(H85A)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C), C77(H77A,H77B,H77C),
 C87(H87A,H87B,H87C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C26A(H26D,
 H26E,H26F), C27A(H27D,H27E,H27F), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F),
 C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F), C57A(H57D,H57E,H57F), C67A(H67D,
 H67E,H67F), C77A(H77D,H77E,H77F), C87A(H87D,H87E,H87F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.72461(17) 0.11495(18) 0.00193(10) 0.0376(5) Uani 1 d . . .
C2 C 0.65482(17) 0.10805(18) 0.04544(9) 0.0359(5) Uani 1 d . . .
C3 C 0.63743(17) 0.18005(17) 0.07819(9) 0.0367(5) Uani 1 d . . .
C4 C 0.70294(17) 0.24301(18) 0.07316(9) 0.0370(5) Uani 1 d . . .
C5 C 0.86374(17) 0.28506(17) 0.03195(9) 0.0368(5) Uani 1 d . . .
C6 C 0.92232(17) 0.30255(17) -0.01542(10) 0.0366(5) Uani 1 d . . .
C7 C 0.89695(17) 0.27747(18) -0.06217(9) 0.0369(5) Uani 1 d . . .
C8 C 0.82645(17) 0.21964(17) -0.05795(9) 0.0362(5) Uani 1 d . . .
C9 C 0.77926(17) 0.19057(18) -0.00754(9) 0.0366(5) Uani 1 d . . .
C10 C 0.78311(18) 0.23819(18) 0.03280(10) 0.0378(5) Uani 1 d . . .
C11 C 0.74734(16) 0.04297(17) -0.02834(10) 0.0369(5) Uani 1 d . . .
H11 H 0.7971 0.0447 -0.0559 0.044 Uiso 1 calc . . R
C12 C 0.69803(17) -0.02937(17) -0.01818(9) 0.0361(5) Uani 1 d . . .
C13 C 0.62525(17) -0.03381(17) 0.02307(9) 0.0364(5) Uani 1 d . . .
C14 C 0.60496(17) 0.03359(18) 0.05485(10) 0.0383(5) Uani 1 d . . .
H14 H 0.5569 0.0294 0.0832 0.046 Uiso 1 calc . . R
C15 C 0.71182(18) -0.11243(18) -0.04605(10) 0.0398(6) Uani 1 d . . .
C16 C 0.6970(2) -0.0847(2) -0.10340(11) 0.0510(7) Uani 1 d . . .
H16A H 0.6335 -0.0507 -0.1061 0.076 Uiso 1 calc . . GR
H16B H 0.7042 -0.1395 -0.1203 0.076 Uiso 1 calc . . GR
H16C H 0.7441 -0.0463 -0.1203 0.076 Uiso 1 calc . . GR
C17 C 0.8084(2) -0.1697(2) -0.04085(13) 0.0532(7) Uani 1 d . . .
H17A H 0.8577 -0.1355 -0.0596 0.080 Uiso 1 calc . . GR
H17B H 0.8116 -0.2264 -0.0553 0.080 Uiso 1 calc . . GR
H17C H 0.8182 -0.1838 -0.0043 0.080 Uiso 1 calc . . GR
C21 C 0.68140(18) 0.31841(18) 0.10129(9) 0.0383(5) Uani 1 d . . .
H21 H 0.7237 0.3618 0.0971 0.046 Uiso 1 calc . . R
C22 C 0.59918(18) 0.32887(17) 0.13467(9) 0.0369(5) Uani 1 d . . .
C23 C 0.53581(18) 0.26534(18) 0.14059(9) 0.0380(5) Uani 1 d . . .
C24 C 0.55480(18) 0.19224(19) 0.11346(10) 0.0410(6) Uani 1 d . . .
H24 H 0.5119 0.1493 0.1185 0.049 Uiso 1 calc . . R
C25 C 0.55964(19) 0.40818(19) 0.16511(10) 0.0422(6) Uani 1 d . . .
C26 C 0.6212(2) 0.4124(2) 0.20715(10) 0.0461(6) Uani 1 d . . .
H26A H 0.5919 0.4614 0.2273 0.069 Uiso 1 calc . . GR
H26B H 0.6840 0.4244 0.1911 0.069 Uiso 1 calc . . GR
H26C H 0.6271 0.3541 0.2300 0.069 Uiso 1 calc . . GR
C27 C 0.5498(2) 0.4992(2) 0.13001(12) 0.0519(7) Uani 1 d . . .
H27A H 0.5102 0.4967 0.1031 0.078 Uiso 1 calc . . GR
H27B H 0.6124 0.5117 0.1139 0.078 Uiso 1 calc . . GR
H27C H 0.5203 0.5478 0.1505 0.078 Uiso 1 calc . . GR
C31 C 0.89131(18) 0.30585(18) 0.07751(9) 0.0381(5) Uani 1 d . . .
H31 H 0.8555 0.2903 0.1098 0.046 Uiso 1 calc . . R
C32 C 0.96875(17) 0.34800(17) 0.07586(9) 0.0359(5) Uani 1 d . . .
C33 C 1.02345(17) 0.36972(17) 0.02827(9) 0.0352(5) Uani 1 d . . .
C34 C 1.00201(18) 0.34594(17) -0.01650(9) 0.0363(5) Uani 1 d . . .
H34 H 1.0408 0.3587 -0.0481 0.044 Uiso 1 calc . . R
C35 C 1.00900(19) 0.37703(19) 0.11994(10) 0.0404(6) Uani 1 d . . .
C36 C 1.0407(2) 0.2960(2) 0.16003(11) 0.0507(7) Uani 1 d . . .
H36A H 1.0853 0.2504 0.1428 0.076 Uiso 1 calc . . GR
H36B H 0.9855 0.2686 0.1772 0.076 Uiso 1 calc . . GR
H36C H 1.0715 0.3172 0.1858 0.076 Uiso 1 calc . . GR
C37 C 0.9363(2) 0.4480(2) 0.14626(11) 0.0503(7) Uani 1 d . . .
H37A H 0.9636 0.4668 0.1741 0.075 Uiso 1 calc . . GR
H37B H 0.8794 0.4211 0.1606 0.075 Uiso 1 calc . . GR
H37C H 0.9198 0.5012 0.1208 0.075 Uiso 1 calc . . GR
C41 C 0.79420(17) 0.20412(17) -0.10388(9) 0.0370(5) Uani 1 d . . .
H41 H 0.7460 0.1673 -0.1016 0.044 Uiso 1 calc . . R
C42 C 0.83163(17) 0.24143(18) -0.15101(10) 0.0380(5) Uani 1 d . . .
C43 C 0.90510(18) 0.29475(19) -0.15515(10) 0.0399(6) Uani 1 d . . .
C44 C 0.93657(18) 0.31266(18) -0.11164(10) 0.0385(5) Uani 1 d . . .
H44 H 0.9854 0.3490 -0.1148 0.046 Uiso 1 calc . . R
C45 C 0.80092(19) 0.2406(2) -0.20367(10) 0.0433(6) Uani 1 d . . .
C46 C 0.8182(2) 0.1436(2) -0.21840(11) 0.0518(7) Uani 1 d . . .
H46A H 0.8848 0.1177 -0.2167 0.078 Uiso 1 calc . . GR
H46B H 0.8025 0.1458 -0.2536 0.078 Uiso 1 calc . . GR
H46C H 0.7782 0.1055 -0.1943 0.078 Uiso 1 calc . . GR
C47 C 0.6966(2) 0.2808(2) -0.20594(11) 0.0523(7) Uani 1 d . . .
H47A H 0.6571 0.2440 -0.1807 0.078 Uiso 1 calc . . GR
H47B H 0.6800 0.2808 -0.2407 0.078 Uiso 1 calc . . GR
H47C H 0.6861 0.3435 -0.1979 0.078 Uiso 1 calc . . GR
C51 C 0.63426(17) -0.16382(17) -0.01664(10) 0.0372(5) Uani 1 d . . .
C52 C 0.61033(19) -0.24458(18) -0.02549(10) 0.0399(6) Uani 1 d . . .
H52 H 0.6446 -0.2751 -0.0528 0.048 Uiso 1 calc . . R
C53 C 0.53615(19) -0.28178(19) 0.00536(10) 0.0415(6) Uani 1 d . . .
C54 C 0.48713(19) -0.23566(19) 0.04567(11) 0.0438(6) Uani 1 d . . .
H54 H 0.4365 -0.2606 0.0669 0.053 Uiso 1 calc . . R
C55 C 0.51104(18) -0.15362(19) 0.05535(10) 0.0416(6) Uani 1 d . . .
H55 H 0.4775 -0.1234 0.0829 0.050 Uiso 1 calc . . R
C56 C 0.58455(18) -0.11762(17) 0.02383(10) 0.0376(5) Uani 1 d . . .
C57 C 0.5068(2) -0.3678(2) -0.00581(11) 0.0484(7) Uani 1 d . . .
H57A H 0.5406 -0.3840 -0.0387 0.073 Uiso 1 calc . . GR
H57B H 0.4386 -0.3578 -0.0079 0.073 Uiso 1 calc . . GR
H57C H 0.5220 -0.4174 0.0220 0.073 Uiso 1 calc . . GR
C61 C 0.46365(19) 0.38103(18) 0.18870(10) 0.0408(6) Uani 1 d . . .
C62 C 0.3925(2) 0.4272(2) 0.22014(11) 0.0474(6) Uani 1 d . . .
H62 H 0.4002 0.4840 0.2293 0.057 Uiso 1 calc . . R
C63 C 0.3095(2) 0.3901(2) 0.23835(12) 0.0533(7) Uani 1 d . . .
C64 C 0.3005(2) 0.3062(3) 0.22448(13) 0.0596(9) Uani 1 d . . .
H64 H 0.2445 0.2806 0.2370 0.071 Uiso 1 calc . . R
C65 C 0.3703(2) 0.2593(2) 0.19319(11) 0.0517(7) Uani 1 d . . .
H65 H 0.3630 0.2021 0.1844 0.062 Uiso 1 calc . . R
C66 C 0.45184(19) 0.2981(2) 0.17477(10) 0.0424(6) Uani 1 d . . .
C67 C 0.2309(2) 0.4400(3) 0.27162(16) 0.0766(12) Uani 1 d . . .
H67A H 0.2370 0.4175 0.3081 0.115 Uiso 1 calc . . GR
H67B H 0.1699 0.4297 0.2633 0.115 Uiso 1 calc . . GR
H67C H 0.2348 0.5054 0.2651 0.115 Uiso 1 calc . . GR
C71 C 1.09263(18) 0.42027(18) 0.09091(10) 0.0388(5) Uani 1 d . . .
C72 C 1.15680(19) 0.46104(19) 0.11027(10) 0.0418(6) Uani 1 d . . .
H72 H 1.1518 0.4638 0.1463 0.050 Uiso 1 calc . . R
C73 C 1.22837(18) 0.49784(18) 0.07734(10) 0.0395(5) Uani 1 d . . .
C74 C 1.23538(18) 0.49215(18) 0.02438(10) 0.0411(6) Uani 1 d . . .
H74 H 1.2846 0.5170 0.0017 0.049 Uiso 1 calc . . R
C75 C 1.17195(18) 0.45100(18) 0.00429(10) 0.0407(6) Uani 1 d . . .
H75 H 1.1776 0.4473 -0.0316 0.049 Uiso 1 calc . . R
C76 C 1.10020(17) 0.41542(17) 0.03779(9) 0.0361(5) Uani 1 d . . .
C77 C 1.2971(2) 0.5440(2) 0.09772(12) 0.0505(7) Uani 1 d . . .
H77A H 1.2625 0.5935 0.1161 0.076 Uiso 1 calc . . GR
H77B H 1.3400 0.5689 0.0689 0.076 Uiso 1 calc . . GR
H77C H 1.3338 0.4997 0.1215 0.076 Uiso 1 calc . . GR
C81 C 0.86704(19) 0.3000(2) -0.23823(10) 0.0432(6) Uani 1 d . . .
C82 C 0.8734(2) 0.3253(2) -0.29188(10) 0.0476(7) Uani 1 d . . .
H82 H 0.8318 0.3063 -0.3115 0.057 Uiso 1 calc . . R
C83 C 0.9414(2) 0.3784(2) -0.31620(11) 0.0519(7) Uani 1 d . . .
C84 C 1.0023(2) 0.4044(2) -0.28715(11) 0.0499(7) Uani 1 d . . .
H84 H 1.0494 0.4394 -0.3041 0.060 Uiso 1 calc . . R
C85 C 0.9964(2) 0.3808(2) -0.23389(10) 0.0453(6) Uani 1 d . . .
H85 H 1.0387 0.3994 -0.2145 0.054 Uiso 1 calc . . R
C86 C 0.92735(19) 0.32958(19) -0.20963(10) 0.0426(6) Uani 1 d . . .
C87 C 0.9497(3) 0.4061(3) -0.37380(11) 0.0691(10) Uani 1 d . . .
H87A H 0.9206 0.3647 -0.3898 0.104 Uiso 1 calc . . GR
H87B H 1.0165 0.4032 -0.3876 0.104 Uiso 1 calc . . GR
H87C H 0.9172 0.4685 -0.3816 0.104 Uiso 1 calc . . GR
C1A C 0.1273(2) 0.2031(2) 0.50594(11) 0.0480(7) Uani 1 d . . .
C2A C 0.1368(2) 0.1649(2) 0.45919(11) 0.0474(7) Uani 1 d . . .
C3A C 0.2251(2) 0.1663(2) 0.42460(11) 0.0482(7) Uani 1 d . . .
C4A C 0.28944(19) 0.2225(2) 0.43310(10) 0.0447(6) Uani 1 d . . .
C5A C 0.31058(19) 0.3570(2) 0.47729(10) 0.0438(6) Uani 1 d . . .
C6A C 0.30383(18) 0.3929(2) 0.52440(10) 0.0419(6) Uani 1 d . . .
C7A C 0.26175(18) 0.34274(19) 0.57159(10) 0.0418(6) Uani 1 d . . .
C8A C 0.20966(19) 0.2724(2) 0.56722(10) 0.0453(6) Uani 1 d . . .
C9A C 0.20150(19) 0.2501(2) 0.51619(10) 0.0454(7) Uani 1 d . . .
C10A C 0.2681(2) 0.2763(2) 0.47567(11) 0.0475(7) Uani 1 d . . .
C11A C 0.0405(2) 0.2044(2) 0.53833(11) 0.0490(7) Uani 1 d . . .
H11A H 0.0322 0.2317 0.5691 0.059 Uiso 1 calc . . R
C12A C -0.0319(2) 0.1666(2) 0.52559(11) 0.0489(7) Uani 1 d . . .
C13A C -0.0205(2) 0.1255(2) 0.48026(11) 0.0491(7) Uani 1 d . . .
C14A C 0.0623(2) 0.1257(2) 0.44728(11) 0.0510(7) Uani 1 d . . .
H14A H 0.0689 0.0993 0.4163 0.061 Uiso 1 calc . . R
C15A C -0.1309(2) 0.1637(2) 0.55400(11) 0.0519(8) Uani 1 d . . .
C16A C -0.1283(2) 0.1174(3) 0.60970(11) 0.0610(9) Uani 1 d . . .
H16D H -0.1930 0.1161 0.6266 0.092 Uiso 1 calc . . GR
H16E H -0.0952 0.1515 0.6284 0.092 Uiso 1 calc . . GR
H16F H -0.0950 0.0550 0.6099 0.092 Uiso 1 calc . . GR
C17A C -0.1891(2) 0.2596(3) 0.55244(16) 0.0679(10) Uani 1 d . . .
H17D H -0.1867 0.2898 0.5167 0.102 Uiso 1 calc . . GR
H17E H -0.1627 0.2954 0.5734 0.102 Uiso 1 calc . . GR
H17F H -0.2549 0.2546 0.5663 0.102 Uiso 1 calc . . GR
C21A C 0.37956(18) 0.21708(19) 0.40347(10) 0.0424(6) Uani 1 d . . .
H21A H 0.4245 0.2524 0.4097 0.051 Uiso 1 calc . . R
C22A C 0.40203(19) 0.1609(2) 0.36587(10) 0.0434(6) Uani 1 d . . .
C23A C 0.3364(2) 0.1090(2) 0.35601(11) 0.0488(7) Uani 1 d . . .
C24A C 0.2489(2) 0.1110(2) 0.38540(11) 0.0517(7) Uani 1 d . . .
H24A H 0.2052 0.0747 0.3789 0.062 Uiso 1 calc . . R
C25A C 0.49478(19) 0.14271(19) 0.33163(10) 0.0420(6) Uani 1 d . . .
C26A C 0.5201(2) 0.2304(2) 0.29915(11) 0.0503(7) Uani 1 d . . .
H26D H 0.5736 0.2157 0.2732 0.075 Uiso 1 calc . . GR
H26E H 0.5372 0.2698 0.3215 0.075 Uiso 1 calc . . GR
H26F H 0.4656 0.2621 0.2819 0.075 Uiso 1 calc . . GR
C27A C 0.5757(2) 0.0980(2) 0.36344(11) 0.0521(7) Uani 1 d . . .
H27D H 0.6337 0.0846 0.3401 0.078 Uiso 1 calc . . GR
H27E H 0.5595 0.0413 0.3839 0.078 Uiso 1 calc . . GR
H27F H 0.5856 0.1396 0.3866 0.078 Uiso 1 calc . . GR
C31A C 0.34737(18) 0.4070(2) 0.43121(10) 0.0441(6) Uani 1 d . . .
H31A H 0.3485 0.3853 0.3992 0.053 Uiso 1 calc . . R
C32A C 0.38131(18) 0.48614(19) 0.43221(10) 0.0409(6) Uani 1 d . . .
C33A C 0.37803(18) 0.52040(18) 0.47927(10) 0.0387(5) Uani 1 d . . .
C34A C 0.33832(18) 0.47503(19) 0.52445(10) 0.0419(6) Uani 1 d . . .
H34A H 0.3342 0.4995 0.5559 0.050 Uiso 1 calc . . R
C35A C 0.4214(2) 0.5495(2) 0.38696(10) 0.0442(6) Uani 1 d . . .
C36A C 0.3475(3) 0.5890(3) 0.34952(12) 0.0613(8) Uani 1 d . . .
H36D H 0.3325 0.5399 0.3331 0.092 Uiso 1 calc . . GR
H36E H 0.3729 0.6347 0.3230 0.092 Uiso 1 calc . . GR
H36F H 0.2900 0.6174 0.3687 0.092 Uiso 1 calc . . GR
C37A C 0.5101(2) 0.5011(2) 0.35761(11) 0.0553(8) Uani 1 d . . .
H37D H 0.5567 0.4754 0.3817 0.083 Uiso 1 calc . . GR
H37E H 0.5372 0.5450 0.3305 0.083 Uiso 1 calc . . GR
H37F H 0.4930 0.4520 0.3419 0.083 Uiso 1 calc . . GR
C41A C 0.17989(19) 0.2156(2) 0.61234(11) 0.0472(7) Uani 1 d . . .
H41A H 0.1479 0.1664 0.6097 0.057 Uiso 1 calc . . R
C42A C 0.19676(18) 0.23077(19) 0.65995(10) 0.0424(6) Uani 1 d . . .
C43A C 0.24021(19) 0.3059(2) 0.66429(10) 0.0436(6) Uani 1 d . . .
C44A C 0.27341(19) 0.3603(2) 0.62107(10) 0.0443(6) Uani 1 d . . .
H44A H 0.3042 0.4097 0.6245 0.053 Uiso 1 calc . . R
C45A C 0.1801(2) 0.1724(2) 0.71189(10) 0.0468(7) Uani 1 d . . .
C46A C 0.0791(2) 0.1521(2) 0.72590(11) 0.0522(7) Uani 1 d . . .
H46D H 0.0353 0.2095 0.7255 0.078 Uiso 1 calc . . GR
H46E H 0.0728 0.1170 0.7605 0.078 Uiso 1 calc . . GR
H46F H 0.0641 0.1167 0.7007 0.078 Uiso 1 calc . . GR
C47A C 0.2480(2) 0.0815(2) 0.71214(13) 0.0568(8) Uani 1 d . . .
H47D H 0.2314 0.0460 0.6875 0.085 Uiso 1 calc . . GR
H47E H 0.2429 0.0468 0.7468 0.085 Uiso 1 calc . . GR
H47F H 0.3131 0.0938 0.7022 0.085 Uiso 1 calc . . GR
C51A C -0.1712(2) 0.1094(2) 0.52062(11) 0.0490(7) Uani 1 d . . .
C52A C -0.2588(2) 0.0813(2) 0.52771(11) 0.0510(7) Uani 1 d . . .
H52A H -0.3019 0.0952 0.5570 0.061 Uiso 1 calc . . R
C53A C -0.2851(2) 0.0324(2) 0.49224(11) 0.0506(7) Uani 1 d . . .
C54A C -0.2209(2) 0.0152(2) 0.44882(12) 0.0530(7) Uani 1 d . . .
H54A H -0.2382 -0.0165 0.4240 0.064 Uiso 1 calc . . R
C55A C -0.1328(2) 0.0434(2) 0.44112(12) 0.0526(7) Uani 1 d . . .
H55A H -0.0903 0.0309 0.4114 0.063 Uiso 1 calc . . R
C56A C -0.1074(2) 0.0898(2) 0.47700(11) 0.0487(7) Uani 1 d . . .
C57A C -0.3784(2) -0.0009(2) 0.50045(12) 0.0539(7) Uani 1 d . . .
H57D H -0.3949 -0.0202 0.5374 0.081 Uiso 1 calc . . GR
H57E H -0.3746 -0.0527 0.4814 0.081 Uiso 1 calc . . GR
H57F H -0.4269 0.0482 0.4879 0.081 Uiso 1 calc . . GR
C61A C 0.47115(19) 0.0766(2) 0.29919(10) 0.0439(6) Uani 1 d . . .
C62A C 0.5280(2) 0.0364(2) 0.25970(10) 0.0463(6) Uani 1 d . . .
H62A H 0.5897 0.0515 0.2491 0.056 Uiso 1 calc . . R
C63A C 0.4950(2) -0.0267(2) 0.23531(11) 0.0521(7) Uani 1 d . . .
C64A C 0.4034(2) -0.0457(3) 0.25088(13) 0.0635(9) Uani 1 d . . .
H64A H 0.3801 -0.0879 0.2344 0.076 Uiso 1 calc . . R
C65A C 0.3455(2) -0.0047(3) 0.28967(13) 0.0642(10) Uani 1 d . . .
H65A H 0.2831 -0.0184 0.2996 0.077 Uiso 1 calc . . R
C66A C 0.3796(2) 0.0570(2) 0.31401(11) 0.0500(7) Uani 1 d . . .
C67A C 0.5586(2) -0.0760(3) 0.19475(12) 0.0630(9) Uani 1 d . . .
H67D H 0.5981 -0.0342 0.1733 0.095 Uiso 1 calc . . GR
H67E H 0.5199 -0.0979 0.1730 0.095 Uiso 1 calc . . GR
H67F H 0.5991 -0.1279 0.2117 0.095 Uiso 1 calc . . GR
C71A C 0.44360(19) 0.6231(2) 0.41490(10) 0.0428(6) Uani 1 d . . .
C72A C 0.4823(2) 0.7008(2) 0.39361(11) 0.0485(7) Uani 1 d . . .
H72A H 0.4992 0.7121 0.3574 0.058 Uiso 1 calc . . R
C73A C 0.4965(2) 0.7625(2) 0.42511(11) 0.0487(7) Uani 1 d . . .
C74A C 0.4707(2) 0.7439(2) 0.47820(11) 0.0476(6) Uani 1 d . . .
H74A H 0.4803 0.7853 0.5000 0.057 Uiso 1 calc . . R
C75A C 0.4315(2) 0.6667(2) 0.49984(10) 0.0441(6) Uani 1 d . . .
H75A H 0.4142 0.6555 0.5361 0.053 Uiso 1 calc . . R
C76A C 0.41773(18) 0.60599(19) 0.46821(10) 0.0401(6) Uani 1 d . . .
C77A C 0.5405(3) 0.8457(2) 0.40211(13) 0.0593(8) Uani 1 d . . .
H77D H 0.6094 0.8311 0.4009 0.089 Uiso 1 calc . . GR
H77E H 0.5175 0.8945 0.4234 0.089 Uiso 1 calc . . GR
H77F H 0.5233 0.8658 0.3670 0.089 Uiso 1 calc . . GR
C81A C 0.2086(2) 0.2301(2) 0.74762(10) 0.0459(6) Uani 1 d . . .
C82A C 0.2042(2) 0.2155(2) 0.80113(11) 0.0503(7) Uani 1 d . . .
H82A H 0.1784 0.1643 0.8200 0.060 Uiso 1 calc . . R
C83A C 0.2373(2) 0.2753(2) 0.82763(11) 0.0547(7) Uani 1 d . . .
C84A C 0.2736(2) 0.3507(2) 0.79888(11) 0.0576(8) Uani 1 d . . .
H84A H 0.2951 0.3924 0.8165 0.069 Uiso 1 calc . . R
C85A C 0.2792(2) 0.3664(2) 0.74515(11) 0.0526(7) Uani 1 d . . .
H85A H 0.3052 0.4176 0.7264 0.063 Uiso 1 calc . . R
C86A C 0.24628(19) 0.3062(2) 0.71949(10) 0.0458(6) Uani 1 d . . .
C87A C 0.2350(3) 0.2575(3) 0.88589(12) 0.0696(10) Uani 1 d . . .
H87D H 0.1720 0.2450 0.9015 0.104 Uiso 1 calc . . GR
H87E H 0.2493 0.3111 0.8984 0.104 Uiso 1 calc . . GR
H87F H 0.2821 0.2047 0.8955 0.104 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.422(3) . ?
C1 C9 1.461(3) . ?
C1 C11 1.412(3) . ?
C2 C3 1.457(3) . ?
C2 C14 1.402(3) . ?
C3 C4 1.426(3) . ?
C3 C24 1.413(3) . ?
C4 C10 1.461(3) . ?
C4 C21 1.419(3) . ?
C5 C6 1.423(3) . ?
C5 C10 1.455(3) . ?
C5 C31 1.413(3) . ?
C6 C7 1.455(3) . ?
C6 C34 1.410(3) . ?
C7 C8 1.428(3) . ?
C7 C44 1.411(3) . ?
C8 C9 1.446(3) . ?
C8 C41 1.423(3) . ?
C9 C10 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(3) . ?
C12 C13 1.407(3) . ?
C12 C15 1.517(3) . ?
C13 C14 1.383(3) . ?
C13 C56 1.473(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.541(4) . ?
C15 C17 1.524(4) . ?
C15 C51 1.522(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.379(3) . ?
C22 C23 1.407(3) . ?
C22 C25 1.528(3) . ?
C23 C24 1.373(3) . ?
C23 C66 1.471(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.531(4) . ?
C25 C27 1.525(4) . ?
C25 C61 1.532(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.368(3) . ?
C32 C33 1.411(3) . ?
C32 C35 1.521(3) . ?
C33 C34 1.375(3) . ?
C33 C76 1.467(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.536(4) . ?
C35 C37 1.542(4) . ?
C35 C71 1.523(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.360(3) . ?
C42 C43 1.416(3) . ?
C42 C45 1.520(3) . ?
C43 C44 1.372(3) . ?
C43 C86 1.462(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.538(4) . ?
C45 C47 1.533(4) . ?
C45 C81 1.527(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 C52 1.378(3) . ?
C51 C56 1.411(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(4) . ?
C53 C54 1.404(4) . ?
C53 C57 1.508(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.404(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C62 1.389(4) . ?
C61 C66 1.396(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.401(4) . ?
C63 C64 1.397(4) . ?
C63 C67 1.506(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.395(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.384(3) . ?
C71 C76 1.404(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(4) . ?
C73 C74 1.403(4) . ?
C73 C77 1.501(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C81 C82 1.402(4) . ?
C81 C86 1.394(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.392(4) . ?
C83 C84 1.383(4) . ?
C83 C87 1.506(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.389(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.387(4) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C1A C2A 1.421(4) . ?
C1A C9A 1.455(3) . ?
C1A C11A 1.416(4) . ?
C2A C3A 1.463(3) . ?
C2A C14A 1.403(4) . ?
C3A C4A 1.418(4) . ?
C3A C24A 1.398(4) . ?
C4A C10A 1.454(3) . ?
C4A C21A 1.420(3) . ?
C5A C6A 1.416(3) . ?
C5A C10A 1.457(4) . ?
C5A C31A 1.412(4) . ?
C6A C7A 1.462(4) . ?
C6A C34A 1.406(4) . ?
C7A C8A 1.424(3) . ?
C7A C44A 1.410(4) . ?
C8A C9A 1.462(4) . ?
C8A C41A 1.412(4) . ?
C9A C10A 1.390(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.374(4) . ?
C12A C13A 1.409(4) . ?
C12A C15A 1.525(4) . ?
C13A C14A 1.379(4) . ?
C13A C56A 1.463(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.527(5) . ?
C15A C17A 1.540(5) . ?
C15A C51A 1.519(4) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.372(4) . ?
C22A C23A 1.398(4) . ?
C22A C25A 1.519(3) . ?
C23A C24A 1.386(4) . ?
C23A C66A 1.464(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.525(4) . ?
C25A C27A 1.536(4) . ?
C25A C61A 1.515(3) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.366(4) . ?
C32A C33A 1.409(3) . ?
C32A C35A 1.519(4) . ?
C33A C34A 1.379(4) . ?
C33A C76A 1.467(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.539(4) . ?
C35A C37A 1.536(4) . ?
C35A C71A 1.519(4) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C41A H41A 0.9500 . ?
C41A C42A 1.373(4) . ?
C42A C43A 1.407(4) . ?
C42A C45A 1.520(4) . ?
C43A C44A 1.373(4) . ?
C43A C86A 1.472(4) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.524(4) . ?
C45A C47A 1.543(4) . ?
C45A C81A 1.516(4) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C51A C52A 1.379(4) . ?
C51A C56A 1.408(4) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.403(4) . ?
C53A C54A 1.399(4) . ?
C53A C57A 1.491(4) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.387(4) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.381(4) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C61A C62A 1.386(4) . ?
C61A C66A 1.393(4) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.403(4) . ?
C63A C64A 1.394(4) . ?
C63A C67A 1.512(4) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.384(4) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.394(4) . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C71A C72A 1.384(4) . ?
C71A C76A 1.400(4) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.395(4) . ?
C73A C74A 1.396(4) . ?
C73A C77A 1.503(4) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.384(4) . ?
C75A H75A 0.9500 . ?
C75A C76A 1.383(4) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C81A C82A 1.389(4) . ?
C81A C86A 1.408(4) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.400(4) . ?
C83A C84A 1.397(5) . ?
C83A C87A 1.516(4) . ?
C84A H84A 0.9500 . ?
C84A C85A 1.394(4) . ?
C85A H85A 0.9500 . ?
C85A C86A 1.390(4) . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 119.9(2) . . ?
C11 C1 C2 119.1(2) . . ?
C11 C1 C9 120.6(2) . . ?
C1 C2 C3 118.1(2) . . ?
C14 C2 C1 119.2(2) . . ?
C14 C2 C3 122.7(2) . . ?
C4 C3 C2 119.6(2) . . ?
C24 C3 C2 121.8(2) . . ?
C24 C3 C4 118.5(2) . . ?
C3 C4 C10 119.4(2) . . ?
C21 C4 C3 119.6(2) . . ?
C21 C4 C10 120.2(2) . . ?
C6 C5 C10 119.1(2) . . ?
C31 C5 C6 118.6(2) . . ?
C31 C5 C10 122.0(2) . . ?
C5 C6 C7 119.0(2) . . ?
C34 C6 C5 119.6(2) . . ?
C34 C6 C7 121.3(2) . . ?
C8 C7 C6 119.1(2) . . ?
C44 C7 C6 121.6(2) . . ?
C44 C7 C8 119.1(2) . . ?
C7 C8 C9 119.2(2) . . ?
C41 C8 C7 118.7(2) . . ?
C41 C8 C9 121.3(2) . . ?
C8 C9 C1 122.4(2) . . ?
C10 C9 C1 118.7(2) . . ?
C10 C9 C8 118.8(2) . . ?
C5 C10 C4 122.8(2) . . ?
C9 C10 C4 118.0(2) . . ?
C9 C10 C5 119.1(2) . . ?
C1 C11 H11 119.8 . . ?
C12 C11 C1 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 C15 128.1(2) . . ?
C13 C12 C15 111.3(2) . . ?
C12 C13 C56 108.2(2) . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 C56 131.7(2) . . ?
C2 C14 H14 119.8 . . ?
C13 C14 C2 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C12 C15 C16 111.0(2) . . ?
C12 C15 C17 111.9(2) . . ?
C12 C15 C51 101.27(19) . . ?
C17 C15 C16 110.5(2) . . ?
C51 C15 C16 111.6(2) . . ?
C51 C15 C17 110.3(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C21 H21 119.9 . . ?
C22 C21 C4 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 C25 128.2(2) . . ?
C23 C22 C25 111.4(2) . . ?
C22 C23 C66 107.9(2) . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 C66 131.1(2) . . ?
C3 C24 H24 119.6 . . ?
C23 C24 C3 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C22 C25 C26 111.5(2) . . ?
C22 C25 C61 100.6(2) . . ?
C26 C25 C61 111.1(2) . . ?
C27 C25 C22 111.8(2) . . ?
C27 C25 C26 109.4(2) . . ?
C27 C25 C61 112.3(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C31 H31 119.5 . . ?
C32 C31 C5 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 C35 129.0(2) . . ?
C33 C32 C35 111.0(2) . . ?
C32 C33 C76 108.3(2) . . ?
C34 C33 C32 120.8(2) . . ?
C34 C33 C76 131.0(2) . . ?
C6 C34 H34 120.1 . . ?
C33 C34 C6 119.9(2) . . ?
C33 C34 H34 120.1 . . ?
C32 C35 C36 112.4(2) . . ?
C32 C35 C37 110.4(2) . . ?
C32 C35 C71 101.10(19) . . ?
C36 C35 C37 110.1(2) . . ?
C71 C35 C36 111.6(2) . . ?
C71 C35 C37 110.9(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C8 C41 H41 119.6 . . ?
C42 C41 C8 120.7(2) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C43 120.4(2) . . ?
C41 C42 C45 128.7(2) . . ?
C43 C42 C45 110.8(2) . . ?
C42 C43 C86 108.2(2) . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 C86 131.0(2) . . ?
C7 C44 H44 119.7 . . ?
C43 C44 C7 120.5(2) . . ?
C43 C44 H44 119.7 . . ?
C42 C45 C46 111.3(2) . . ?
C42 C45 C47 111.8(2) . . ?
C42 C45 C81 101.0(2) . . ?
C47 C45 C46 109.5(2) . . ?
C81 C45 C46 110.8(2) . . ?
C81 C45 C47 112.2(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C51 C15 128.2(2) . . ?
C52 C51 C56 120.8(2) . . ?
C56 C51 C15 111.1(2) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(2) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 118.6(2) . . ?
C52 C53 C57 120.5(2) . . ?
C54 C53 C57 120.8(2) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.7(2) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 120.7 . . ?
C56 C55 C54 118.6(2) . . ?
C56 C55 H55 120.7 . . ?
C51 C56 C13 108.1(2) . . ?
C55 C56 C13 131.9(2) . . ?
C55 C56 C51 120.0(2) . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C25 128.8(2) . . ?
C62 C61 C66 119.9(3) . . ?
C66 C61 C25 111.2(2) . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.1(3) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C67 120.7(3) . . ?
C64 C63 C62 118.6(2) . . ?
C64 C63 C67 120.6(3) . . ?
C63 C64 H64 118.9 . . ?
C65 C64 C63 122.2(3) . . ?
C65 C64 H64 118.9 . . ?
C64 C65 H65 120.8 . . ?
C64 C65 C66 118.3(3) . . ?
C66 C65 H65 120.8 . . ?
C61 C66 C23 108.8(2) . . ?
C65 C66 C23 130.3(2) . . ?
C65 C66 C61 120.8(2) . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C35 128.7(2) . . ?
C72 C71 C76 120.1(2) . . ?
C76 C71 C35 111.3(2) . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.3(2) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 C74 119.1(2) . . ?
C72 C73 C77 120.8(2) . . ?
C74 C73 C77 120.2(2) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 C73 121.5(2) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 120.7 . . ?
C76 C75 C74 118.6(2) . . ?
C76 C75 H75 120.7 . . ?
C71 C76 C33 108.3(2) . . ?
C75 C76 C33 131.1(2) . . ?
C75 C76 C71 120.5(2) . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C82 C81 C45 128.8(2) . . ?
C86 C81 C45 111.3(2) . . ?
C86 C81 C82 119.9(2) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.5(3) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 C87 120.4(3) . . ?
C84 C83 C82 119.5(3) . . ?
C84 C83 C87 120.1(3) . . ?
C83 C84 H84 119.1 . . ?
C83 C84 C85 121.8(3) . . ?
C85 C84 H84 119.1 . . ?
C84 C85 H85 120.7 . . ?
C86 C85 C84 118.6(3) . . ?
C86 C85 H85 120.7 . . ?
C81 C86 C43 108.6(2) . . ?
C85 C86 C43 130.6(2) . . ?
C85 C86 C81 120.7(2) . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C2A C1A C9A 119.6(2) . . ?
C11A C1A C2A 118.7(2) . . ?
C11A C1A C9A 121.2(2) . . ?
C1A C2A C3A 119.0(2) . . ?
C14A C2A C1A 119.7(2) . . ?
C14A C2A C3A 121.2(2) . . ?
C4A C3A C2A 118.3(2) . . ?
C24A C3A C2A 121.8(2) . . ?
C24A C3A C4A 119.8(2) . . ?
C3A C4A C10A 120.4(2) . . ?
C3A C4A C21A 118.8(2) . . ?
C21A C4A C10A 120.3(2) . . ?
C6A C5A C10A 119.9(2) . . ?
C31A C5A C6A 119.1(2) . . ?
C31A C5A C10A 120.5(2) . . ?
C5A C6A C7A 118.7(2) . . ?
C34A C6A C5A 119.1(2) . . ?
C34A C6A C7A 122.1(2) . . ?
C8A C7A C6A 118.7(2) . . ?
C44A C7A C6A 122.0(2) . . ?
C44A C7A C8A 119.2(2) . . ?
C7A C8A C9A 119.7(2) . . ?
C41A C8A C7A 118.9(2) . . ?
C41A C8A C9A 120.5(2) . . ?
C1A C9A C8A 123.4(2) . . ?
C10A C9A C1A 118.9(2) . . ?
C10A C9A C8A 117.7(2) . . ?
C4A C10A C5A 123.6(2) . . ?
C9A C10A C4A 117.8(2) . . ?
C9A C10A C5A 118.7(2) . . ?
C1A C11A H11A 119.8 . . ?
C12A C11A C1A 120.5(2) . . ?
C12A C11A H11A 119.8 . . ?
C11A C12A C13A 120.4(2) . . ?
C11A C12A C15A 128.6(2) . . ?
C13A C12A C15A 110.9(2) . . ?
C12A C13A C56A 108.6(2) . . ?
C14A C13A C12A 120.2(2) . . ?
C14A C13A C56A 131.2(2) . . ?
C2A C14A H14A 119.8 . . ?
C13A C14A C2A 120.4(2) . . ?
C13A C14A H14A 119.8 . . ?
C12A C15A C16A 111.8(3) . . ?
C12A C15A C17A 111.5(3) . . ?
C16A C15A C17A 110.5(3) . . ?
C51A C15A C12A 100.8(2) . . ?
C51A C15A C16A 112.9(3) . . ?
C51A C15A C17A 109.0(3) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C4A C21A H21A 119.9 . . ?
C22A C21A C4A 120.2(2) . . ?
C22A C21A H21A 119.9 . . ?
C21A C22A C23A 120.6(2) . . ?
C21A C22A C25A 128.4(2) . . ?
C23A C22A C25A 111.0(2) . . ?
C22A C23A C66A 108.2(2) . . ?
C24A C23A C22A 120.4(2) . . ?
C24A C23A C66A 131.4(3) . . ?
C3A C24A H24A 119.9 . . ?
C23A C24A C3A 120.1(2) . . ?
C23A C24A H24A 119.9 . . ?
C22A C25A C26A 111.0(2) . . ?
C22A C25A C27A 111.6(2) . . ?
C26A C25A C27A 109.8(2) . . ?
C61A C25A C22A 101.0(2) . . ?
C61A C25A C26A 112.4(2) . . ?
C61A C25A C27A 110.8(2) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C5A C31A H31A 119.6 . . ?
C32A C31A C5A 120.7(2) . . ?
C32A C31A H31A 119.6 . . ?
C31A C32A C33A 120.3(2) . . ?
C31A C32A C35A 128.2(2) . . ?
C33A C32A C35A 111.4(2) . . ?
C32A C33A C76A 108.0(2) . . ?
C34A C33A C32A 119.9(2) . . ?
C34A C33A C76A 132.0(2) . . ?
C6A C34A H34A 119.7 . . ?
C33A C34A C6A 120.6(2) . . ?
C33A C34A H34A 119.7 . . ?
C32A C35A C36A 111.4(2) . . ?
C32A C35A C37A 111.5(2) . . ?
C32A C35A C71A 100.6(2) . . ?
C37A C35A C36A 109.7(2) . . ?
C71A C35A C36A 111.0(3) . . ?
C71A C35A C37A 112.3(2) . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C8A C41A H41A 119.7 . . ?
C42A C41A C8A 120.6(2) . . ?
C42A C41A H41A 119.7 . . ?
C41A C42A C43A 120.0(3) . . ?
C41A C42A C45A 128.5(2) . . ?
C43A C42A C45A 111.4(2) . . ?
C42A C43A C86A 107.7(2) . . ?
C44A C43A C42A 120.8(2) . . ?
C44A C43A C86A 131.3(2) . . ?
C7A C44A H44A 120.0 . . ?
C43A C44A C7A 120.1(2) . . ?
C43A C44A H44A 120.0 . . ?
C42A C45A C46A 114.1(3) . . ?
C42A C45A C47A 109.3(2) . . ?
C46A C45A C47A 108.9(2) . . ?
C81A C45A C42A 101.0(2) . . ?
C81A C45A C46A 113.4(2) . . ?
C81A C45A C47A 109.9(3) . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A H47D 109.5 . . ?
C45A C47A H47E 109.5 . . ?
C45A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C52A C51A C15A 128.5(2) . . ?
C52A C51A C56A 119.9(2) . . ?
C56A C51A C15A 111.6(2) . . ?
C51A C52A H52A 119.5 . . ?
C51A C52A C53A 120.9(2) . . ?
C53A C52A H52A 119.5 . . ?
C52A C53A C57A 121.3(2) . . ?
C54A C53A C52A 118.0(2) . . ?
C54A C53A C57A 120.7(3) . . ?
C53A C54A H54A 119.2 . . ?
C55A C54A C53A 121.7(3) . . ?
C55A C54A H54A 119.2 . . ?
C54A C55A H55A 120.3 . . ?
C56A C55A C54A 119.5(3) . . ?
C56A C55A H55A 120.3 . . ?
C51A C56A C13A 107.9(2) . . ?
C55A C56A C13A 132.1(2) . . ?
C55A C56A C51A 120.0(2) . . ?
C53A C57A H57D 109.5 . . ?
C53A C57A H57E 109.5 . . ?
C53A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C62A C61A C25A 128.4(2) . . ?
C62A C61A C66A 120.3(2) . . ?
C66A C61A C25A 111.2(2) . . ?
C61A C62A H62A 119.8 . . ?
C61A C62A C63A 120.3(3) . . ?
C63A C62A H62A 119.8 . . ?
C62A C63A C67A 120.9(3) . . ?
C64A C63A C62A 118.4(3) . . ?
C64A C63A C67A 120.7(3) . . ?
C63A C64A H64A 119.1 . . ?
C65A C64A C63A 121.7(3) . . ?
C65A C64A H64A 119.1 . . ?
C64A C65A H65A 120.4 . . ?
C64A C65A C66A 119.2(3) . . ?
C66A C65A H65A 120.4 . . ?
C61A C66A C23A 108.4(2) . . ?
C61A C66A C65A 119.9(3) . . ?
C65A C66A C23A 131.6(3) . . ?
C63A C67A H67D 109.5 . . ?
C63A C67A H67E 109.5 . . ?
C63A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C72A C71A C35A 127.9(2) . . ?
C72A C71A C76A 120.4(2) . . ?
C76A C71A C35A 111.8(2) . . ?
C71A C72A H72A 119.8 . . ?
C71A C72A C73A 120.4(3) . . ?
C73A C72A H72A 119.8 . . ?
C72A C73A C74A 118.4(3) . . ?
C72A C73A C77A 120.3(3) . . ?
C74A C73A C77A 121.3(3) . . ?
C73A C74A H74A 119.1 . . ?
C75A C74A C73A 121.7(3) . . ?
C75A C74A H74A 119.1 . . ?
C74A C75A H75A 120.3 . . ?
C76A C75A C74A 119.4(2) . . ?
C76A C75A H75A 120.3 . . ?
C71A C76A C33A 108.1(2) . . ?
C75A C76A C33A 132.0(2) . . ?
C75A C76A C71A 119.8(2) . . ?
C73A C77A H77D 109.5 . . ?
C73A C77A H77E 109.5 . . ?
C73A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C82A C81A C45A 128.9(3) . . ?
C82A C81A C86A 119.9(3) . . ?
C86A C81A C45A 111.2(2) . . ?
C81A C82A H82A 119.6 . . ?
C81A C82A C83A 120.8(3) . . ?
C83A C82A H82A 119.6 . . ?
C82A C83A C87A 120.5(3) . . ?
C84A C83A C82A 118.2(3) . . ?
C84A C83A C87A 121.2(3) . . ?
C83A C84A H84A 119.0 . . ?
C85A C84A C83A 122.0(3) . . ?
C85A C84A H84A 119.0 . . ?
C84A C85A H85A 120.5 . . ?
C86A C85A C84A 119.0(3) . . ?
C86A C85A H85A 120.5 . . ?
C81A C86A C43A 108.3(2) . . ?
C85A C86A C43A 131.6(3) . . ?
C85A C86A C81A 120.1(3) . . ?
C83A C87A H87D 109.5 . . ?
C83A C87A H87E 109.5 . . ?
C83A C87A H87F 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -13.8(4) . . . . ?
C1 C2 C3 C24 163.2(3) . . . . ?
C1 C2 C14 C13 1.9(4) . . . . ?
C1 C9 C10 C4 -28.7(4) . . . . ?
C1 C9 C10 C5 154.5(3) . . . . ?
C1 C11 C12 C13 -1.1(4) . . . . ?
C1 C11 C12 C15 -179.9(3) . . . . ?
C2 C1 C9 C8 -158.6(3) . . . . ?
C2 C1 C9 C10 19.0(4) . . . . ?
C2 C1 C11 C12 4.7(4) . . . . ?
C2 C3 C4 C10 4.2(4) . . . . ?
C2 C3 C4 C21 173.7(2) . . . . ?
C2 C3 C24 C23 -174.1(3) . . . . ?
C3 C2 C14 C13 -178.9(2) . . . . ?
C3 C4 C10 C5 -165.9(3) . . . . ?
C3 C4 C10 C9 17.4(4) . . . . ?
C3 C4 C21 C22 2.3(4) . . . . ?
C4 C3 C24 C23 2.9(4) . . . . ?
C4 C21 C22 C23 -0.6(4) . . . . ?
C4 C21 C22 C25 -174.9(3) . . . . ?
C5 C6 C7 C8 -12.9(4) . . . . ?
C5 C6 C7 C44 163.7(3) . . . . ?
C5 C6 C34 C33 1.0(4) . . . . ?
C5 C31 C32 C33 -1.2(4) . . . . ?
C5 C31 C32 C35 179.1(3) . . . . ?
C6 C5 C10 C4 -159.4(3) . . . . ?
C6 C5 C10 C9 17.2(4) . . . . ?
C6 C5 C31 C32 4.7(4) . . . . ?
C6 C7 C8 C9 2.6(4) . . . . ?
C6 C7 C8 C41 172.7(2) . . . . ?
C6 C7 C44 C43 -173.9(3) . . . . ?
C7 C6 C34 C33 179.2(2) . . . . ?
C7 C8 C9 C1 -164.5(2) . . . . ?
C7 C8 C9 C10 18.0(4) . . . . ?
C7 C8 C41 C42 1.9(4) . . . . ?
C8 C7 C44 C43 2.7(4) . . . . ?
C8 C9 C10 C4 149.0(3) . . . . ?
C8 C9 C10 C5 -27.8(4) . . . . ?
C8 C41 C42 C43 1.5(4) . . . . ?
C8 C41 C42 C45 -173.6(3) . . . . ?
C9 C1 C2 C3 2.6(4) . . . . ?
C9 C1 C2 C14 -178.1(3) . . . . ?
C9 C1 C11 C12 177.7(3) . . . . ?
C9 C8 C41 C42 171.8(2) . . . . ?
C10 C4 C21 C22 171.8(2) . . . . ?
C10 C5 C6 C7 3.3(4) . . . . ?
C10 C5 C6 C34 -178.5(2) . . . . ?
C10 C5 C31 C32 178.4(3) . . . . ?
C11 C1 C2 C3 175.7(2) . . . . ?
C11 C1 C2 C14 -5.1(4) . . . . ?
C11 C1 C9 C8 28.5(4) . . . . ?
C11 C1 C9 C10 -153.9(3) . . . . ?
C11 C12 C13 C14 -2.1(4) . . . . ?
C11 C12 C13 C56 179.0(2) . . . . ?
C11 C12 C15 C16 -60.3(4) . . . . ?
C11 C12 C15 C17 63.6(4) . . . . ?
C11 C12 C15 C51 -178.9(3) . . . . ?
C12 C13 C14 C2 1.7(4) . . . . ?
C12 C13 C56 C51 0.9(3) . . . . ?
C12 C13 C56 C55 -178.6(3) . . . . ?
C12 C15 C51 C52 178.2(3) . . . . ?
C12 C15 C51 C56 -1.7(3) . . . . ?
C13 C12 C15 C16 120.8(2) . . . . ?
C13 C12 C15 C17 -115.3(3) . . . . ?
C13 C12 C15 C51 2.2(3) . . . . ?
C14 C2 C3 C4 166.9(3) . . . . ?
C14 C2 C3 C24 -16.1(4) . . . . ?
C14 C13 C56 C51 -177.8(3) . . . . ?
C14 C13 C56 C55 2.7(5) . . . . ?
C15 C12 C13 C14 176.8(2) . . . . ?
C15 C12 C13 C56 -2.0(3) . . . . ?
C15 C51 C52 C53 -179.5(3) . . . . ?
C15 C51 C56 C13 0.6(3) . . . . ?
C15 C51 C56 C55 -179.9(3) . . . . ?
C16 C15 C51 C52 60.0(4) . . . . ?
C16 C15 C51 C56 -119.8(3) . . . . ?
C17 C15 C51 C52 -63.2(4) . . . . ?
C17 C15 C51 C56 117.0(3) . . . . ?
C21 C4 C10 C5 24.6(4) . . . . ?
C21 C4 C10 C9 -152.1(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C21 C22 C23 C66 -175.2(2) . . . . ?
C21 C22 C25 C26 -68.1(4) . . . . ?
C21 C22 C25 C27 54.6(4) . . . . ?
C21 C22 C25 C61 174.0(3) . . . . ?
C22 C23 C24 C3 -1.3(4) . . . . ?
C22 C23 C66 C61 0.9(3) . . . . ?
C22 C23 C66 C65 -178.7(3) . . . . ?
C22 C25 C61 C62 -178.6(3) . . . . ?
C22 C25 C61 C66 1.3(3) . . . . ?
C23 C22 C25 C26 117.2(3) . . . . ?
C23 C22 C25 C27 -120.1(3) . . . . ?
C23 C22 C25 C61 -0.7(3) . . . . ?
C24 C3 C4 C10 -172.9(3) . . . . ?
C24 C3 C4 C21 -3.4(4) . . . . ?
C24 C23 C66 C61 -173.8(3) . . . . ?
C24 C23 C66 C65 6.6(5) . . . . ?
C25 C22 C23 C24 175.3(2) . . . . ?
C25 C22 C23 C66 0.0(3) . . . . ?
C25 C61 C62 C63 -179.3(3) . . . . ?
C25 C61 C66 C23 -1.4(3) . . . . ?
C25 C61 C66 C65 178.3(3) . . . . ?
C26 C25 C61 C62 63.2(4) . . . . ?
C26 C25 C61 C66 -116.8(3) . . . . ?
C27 C25 C61 C62 -59.7(4) . . . . ?
C27 C25 C61 C66 120.3(3) . . . . ?
C31 C5 C6 C7 177.2(2) . . . . ?
C31 C5 C6 C34 -4.6(4) . . . . ?
C31 C5 C10 C4 27.0(4) . . . . ?
C31 C5 C10 C9 -156.4(3) . . . . ?
C31 C32 C33 C34 -2.5(4) . . . . ?
C31 C32 C33 C76 179.0(2) . . . . ?
C31 C32 C35 C36 61.7(4) . . . . ?
C31 C32 C35 C37 -61.7(4) . . . . ?
C31 C32 C35 C71 -179.1(3) . . . . ?
C32 C33 C34 C6 2.5(4) . . . . ?
C32 C33 C76 C71 0.7(3) . . . . ?
C32 C33 C76 C75 -179.2(3) . . . . ?
C32 C35 C71 C72 178.9(3) . . . . ?
C32 C35 C71 C76 -0.8(3) . . . . ?
C33 C32 C35 C36 -117.9(2) . . . . ?
C33 C32 C35 C37 118.7(2) . . . . ?
C33 C32 C35 C71 1.3(3) . . . . ?
C34 C6 C7 C8 168.9(2) . . . . ?
C34 C6 C7 C44 -14.5(4) . . . . ?
C34 C33 C76 C71 -177.6(3) . . . . ?
C34 C33 C76 C75 2.5(5) . . . . ?
C35 C32 C33 C34 177.2(2) . . . . ?
C35 C32 C33 C76 -1.3(3) . . . . ?
C35 C71 C72 C73 -179.3(3) . . . . ?
C35 C71 C76 C33 0.1(3) . . . . ?
C35 C71 C76 C75 -180.0(2) . . . . ?
C36 C35 C71 C72 -61.3(4) . . . . ?
C36 C35 C71 C76 118.9(3) . . . . ?
C37 C35 C71 C72 61.9(4) . . . . ?
C37 C35 C71 C76 -117.9(3) . . . . ?
C41 C8 C9 C1 25.6(4) . . . . ?
C41 C8 C9 C10 -152.0(3) . . . . ?
C41 C42 C43 C44 -2.8(4) . . . . ?
C41 C42 C43 C86 -177.0(3) . . . . ?
C41 C42 C45 C46 -66.5(4) . . . . ?
C41 C42 C45 C47 56.3(4) . . . . ?
C41 C42 C45 C81 175.8(3) . . . . ?
C42 C43 C44 C7 0.7(4) . . . . ?
C42 C43 C86 C81 1.4(3) . . . . ?
C42 C43 C86 C85 -176.4(3) . . . . ?
C42 C45 C81 C82 179.9(3) . . . . ?
C42 C45 C81 C86 0.6(3) . . . . ?
C43 C42 C45 C46 118.0(3) . . . . ?
C43 C42 C45 C47 -119.2(3) . . . . ?
C43 C42 C45 C81 0.3(3) . . . . ?
C44 C7 C8 C9 -174.1(2) . . . . ?
C44 C7 C8 C41 -3.9(4) . . . . ?
C44 C43 C86 C81 -171.9(3) . . . . ?
C44 C43 C86 C85 10.3(5) . . . . ?
C45 C42 C43 C44 173.1(3) . . . . ?
C45 C42 C43 C86 -1.0(3) . . . . ?
C45 C81 C82 C83 -178.1(3) . . . . ?
C45 C81 C86 C43 -1.3(3) . . . . ?
C45 C81 C86 C85 176.8(3) . . . . ?
C46 C45 C81 C82 61.9(4) . . . . ?
C46 C45 C81 C86 -117.4(3) . . . . ?
C47 C45 C81 C82 -60.8(4) . . . . ?
C47 C45 C81 C86 119.9(3) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C51 C52 C53 C57 177.1(3) . . . . ?
C52 C51 C56 C13 -179.2(2) . . . . ?
C52 C51 C56 C55 0.3(4) . . . . ?
C52 C53 C54 C55 0.1(4) . . . . ?
C53 C54 C55 C56 0.5(4) . . . . ?
C54 C55 C56 C13 178.8(3) . . . . ?
C54 C55 C56 C51 -0.7(4) . . . . ?
C56 C13 C14 C2 -179.7(3) . . . . ?
C56 C51 C52 C53 0.3(4) . . . . ?
C57 C53 C54 C55 -177.4(3) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C61 C62 C63 C67 -178.8(3) . . . . ?
C62 C61 C66 C23 178.5(3) . . . . ?
C62 C61 C66 C65 -1.8(4) . . . . ?
C62 C63 C64 C65 -0.5(5) . . . . ?
C63 C64 C65 C66 -0.5(5) . . . . ?
C64 C65 C66 C23 -178.8(3) . . . . ?
C64 C65 C66 C61 1.6(5) . . . . ?
C66 C23 C24 C3 172.8(3) . . . . ?
C66 C61 C62 C63 0.7(5) . . . . ?
C67 C63 C64 C65 178.7(4) . . . . ?
C71 C72 C73 C74 -0.8(4) . . . . ?
C71 C72 C73 C77 178.7(3) . . . . ?
C72 C71 C76 C33 -179.7(2) . . . . ?
C72 C71 C76 C75 0.2(4) . . . . ?
C72 C73 C74 C75 0.4(4) . . . . ?
C73 C74 C75 C76 0.3(4) . . . . ?
C74 C75 C76 C33 179.3(3) . . . . ?
C74 C75 C76 C71 -0.6(4) . . . . ?
C76 C33 C34 C6 -179.3(3) . . . . ?
C76 C71 C72 C73 0.5(4) . . . . ?
C77 C73 C74 C75 -179.1(3) . . . . ?
C81 C82 C83 C84 0.8(5) . . . . ?
C81 C82 C83 C87 179.9(3) . . . . ?
C82 C81 C86 C43 179.3(3) . . . . ?
C82 C81 C86 C85 -2.5(4) . . . . ?
C82 C83 C84 C85 -1.5(5) . . . . ?
C83 C84 C85 C86 0.1(5) . . . . ?
C84 C85 C86 C43 179.5(3) . . . . ?
C84 C85 C86 C81 1.9(4) . . . . ?
C86 C43 C44 C7 173.3(3) . . . . ?
C86 C81 C82 C83 1.2(4) . . . . ?
C87 C83 C84 C85 179.4(3) . . . . ?
C1A C2A C3A C4A -13.5(5) . . . . ?
C1A C2A C3A C24A 163.5(3) . . . . ?
C1A C2A C14A C13A 1.0(5) . . . . ?
C1A C9A C10A C4A -28.2(5) . . . . ?
C1A C9A C10A C5A 150.1(3) . . . . ?
C1A C11A C12A C13A 0.4(5) . . . . ?
C1A C11A C12A C15A -177.9(3) . . . . ?
C2A C1A C9A C8A -165.0(3) . . . . ?
C2A C1A C9A C10A 15.5(5) . . . . ?
C2A C1A C11A C12A 2.3(5) . . . . ?
C2A C3A C4A C10A 0.8(5) . . . . ?
C2A C3A C4A C21A 173.2(3) . . . . ?
C2A C3A C24A C23A -175.0(3) . . . . ?
C3A C2A C14A C13A -179.7(3) . . . . ?
C3A C4A C10A C5A -158.0(3) . . . . ?
C3A C4A C10A C9A 20.2(5) . . . . ?
C3A C4A C21A C22A 2.6(5) . . . . ?
C4A C3A C24A C23A 2.0(5) . . . . ?
C4A C21A C22A C23A 0.5(5) . . . . ?
C4A C21A C22A C25A -177.5(3) . . . . ?
C5A C6A C7A C8A -14.5(4) . . . . ?
C5A C6A C7A C44A 163.7(3) . . . . ?
C5A C6A C34A C33A 0.2(4) . . . . ?
C5A C31A C32A C33A -1.5(4) . . . . ?
C5A C31A C32A C35A -178.7(3) . . . . ?
C6A C5A C10A C4A -165.2(3) . . . . ?
C6A C5A C10A C9A 16.6(5) . . . . ?
C6A C5A C31A C32A 3.9(4) . . . . ?
C6A C7A C8A C9A 1.6(4) . . . . ?
C6A C7A C8A C41A 171.5(3) . . . . ?
C6A C7A C44A C43A -173.9(3) . . . . ?
C7A C6A C34A C33A 179.7(3) . . . . ?
C7A C8A C9A C1A -159.0(3) . . . . ?
C7A C8A C9A C10A 20.5(5) . . . . ?
C7A C8A C41A C42A 3.2(4) . . . . ?
C8A C7A C44A C43A 4.3(4) . . . . ?
C8A C9A C10A C4A 152.3(3) . . . . ?
C8A C9A C10A C5A -29.4(5) . . . . ?
C8A C41A C42A C43A 2.9(4) . . . . ?
C8A C41A C42A C45A -172.9(3) . . . . ?
C9A C1A C2A C3A 5.7(5) . . . . ?
C9A C1A C2A C14A -175.0(3) . . . . ?
C9A C1A C11A C12A 174.2(3) . . . . ?
C9A C8A C41A C42A 172.9(3) . . . . ?
C10A C4A C21A C22A 175.1(3) . . . . ?
C10A C5A C6A C7A 5.7(4) . . . . ?
C10A C5A C6A C34A -174.8(3) . . . . ?
C10A C5A C31A C32A 175.4(3) . . . . ?
C11A C1A C2A C3A 177.7(3) . . . . ?
C11A C1A C2A C14A -3.0(5) . . . . ?
C11A C1A C9A C8A 23.2(5) . . . . ?
C11A C1A C9A C10A -156.3(3) . . . . ?
C11A C12A C13A C14A -2.4(5) . . . . ?
C11A C12A C13A C56A 179.0(3) . . . . ?
C11A C12A C15A C16A -57.5(5) . . . . ?
C11A C12A C15A C17A 66.7(5) . . . . ?
C11A C12A C15A C51A -177.7(4) . . . . ?
C12A C13A C14A C2A 1.6(5) . . . . ?
C12A C13A C56A C51A -0.2(4) . . . . ?
C12A C13A C56A C55A -179.3(4) . . . . ?
C12A C15A C51A C52A 177.6(3) . . . . ?
C12A C15A C51A C56A -4.0(4) . . . . ?
C13A C12A C15A C16A 124.1(3) . . . . ?
C13A C12A C15A C17A -111.7(3) . . . . ?
C13A C12A C15A C51A 3.9(4) . . . . ?
C14A C2A C3A C4A 167.2(3) . . . . ?
C14A C2A C3A C24A -15.8(5) . . . . ?
C14A C13A C56A C51A -178.7(4) . . . . ?
C14A C13A C56A C55A 2.2(7) . . . . ?
C15A C12A C13A C14A 176.2(3) . . . . ?
C15A C12A C13A C56A -2.5(4) . . . . ?
C15A C51A C52A C53A 179.0(3) . . . . ?
C15A C51A C56A C13A 2.8(4) . . . . ?
C15A C51A C56A C55A -177.9(3) . . . . ?
C16A C15A C51A C52A 58.2(5) . . . . ?
C16A C15A C51A C56A -123.4(3) . . . . ?
C17A C15A C51A C52A -65.0(4) . . . . ?
C17A C15A C51A C56A 113.3(3) . . . . ?
C21A C4A C10A C5A 29.6(5) . . . . ?
C21A C4A C10A C9A -152.1(3) . . . . ?
C21A C22A C23A C24A -2.4(5) . . . . ?
C21A C22A C23A C66A 179.5(3) . . . . ?
C21A C22A C25A C26A -59.9(4) . . . . ?
C21A C22A C25A C27A 62.9(4) . . . . ?
C21A C22A C25A C61A -179.3(3) . . . . ?
C22A C23A C24A C3A 1.1(5) . . . . ?
C22A C23A C66A C61A 0.8(4) . . . . ?
C22A C23A C66A C65A 179.8(4) . . . . ?
C22A C25A C61A C62A 178.7(3) . . . . ?
C22A C25A C61A C66A -2.1(3) . . . . ?
C23A C22A C25A C26A 122.0(3) . . . . ?
C23A C22A C25A C27A -115.2(3) . . . . ?
C23A C22A C25A C61A 2.6(3) . . . . ?
C24A C3A C4A C10A -176.3(3) . . . . ?
C24A C3A C4A C21A -3.9(5) . . . . ?
C24A C23A C66A C61A -177.0(4) . . . . ?
C24A C23A C66A C65A 1.9(7) . . . . ?
C25A C22A C23A C24A 175.9(3) . . . . ?
C25A C22A C23A C66A -2.2(4) . . . . ?
C25A C61A C62A C63A 177.2(3) . . . . ?
C25A C61A C66A C23A 0.9(4) . . . . ?
C25A C61A C66A C65A -178.2(3) . . . . ?
C26A C25A C61A C62A 60.4(4) . . . . ?
C26A C25A C61A C66A -120.4(3) . . . . ?
C27A C25A C61A C62A -63.0(4) . . . . ?
C27A C25A C61A C66A 116.3(3) . . . . ?
C31A C5A C6A C7A 177.3(3) . . . . ?
C31A C5A C6A C34A -3.2(4) . . . . ?
C31A C5A C10A C4A 23.4(5) . . . . ?
C31A C5A C10A C9A -154.8(3) . . . . ?
C31A C32A C33A C34A -1.6(4) . . . . ?
C31A C32A C33A C76A -179.2(3) . . . . ?
C31A C32A C35A C36A 61.4(4) . . . . ?
C31A C32A C35A C37A -61.5(4) . . . . ?
C31A C32A C35A C71A 179.2(3) . . . . ?
C32A C33A C34A C6A 2.2(4) . . . . ?
C32A C33A C76A C71A 0.6(3) . . . . ?
C32A C33A C76A C75A -179.8(3) . . . . ?
C32A C35A C71A C72A -179.9(3) . . . . ?
C32A C35A C71A C76A -1.4(3) . . . . ?
C33A C32A C35A C36A -116.0(3) . . . . ?
C33A C32A C35A C37A 121.1(3) . . . . ?
C33A C32A C35A C71A 1.8(3) . . . . ?
C34A C6A C7A C8A 166.0(3) . . . . ?
C34A C6A C7A C44A -15.8(4) . . . . ?
C34A C33A C76A C71A -176.6(3) . . . . ?
C34A C33A C76A C75A 3.0(5) . . . . ?
C35A C32A C33A C34A 176.0(3) . . . . ?
C35A C32A C33A C76A -1.6(3) . . . . ?
C35A C71A C72A C73A 178.8(3) . . . . ?
C35A C71A C76A C33A 0.6(3) . . . . ?
C35A C71A C76A C75A -179.1(3) . . . . ?
C36A C35A C71A C72A -61.9(4) . . . . ?
C36A C35A C71A C76A 116.6(3) . . . . ?
C37A C35A C71A C72A 61.4(4) . . . . ?
C37A C35A C71A C76A -120.1(3) . . . . ?
C41A C8A C9A C1A 31.3(5) . . . . ?
C41A C8A C9A C10A -149.2(3) . . . . ?
C41A C42A C43A C44A -5.5(4) . . . . ?
C41A C42A C43A C86A 178.3(3) . . . . ?
C41A C42A C45A C46A -55.3(4) . . . . ?
C41A C42A C45A C47A 66.9(4) . . . . ?
C41A C42A C45A C81A -177.3(3) . . . . ?
C42A C43A C44A C7A 1.8(4) . . . . ?
C42A C43A C86A C81A 1.4(3) . . . . ?
C42A C43A C86A C85A -177.3(3) . . . . ?
C42A C45A C81A C82A 176.1(3) . . . . ?
C42A C45A C81A C86A -5.7(3) . . . . ?
C43A C42A C45A C46A 128.6(3) . . . . ?
C43A C42A C45A C47A -109.2(3) . . . . ?
C43A C42A C45A C81A 6.6(3) . . . . ?
C44A C7A C8A C9A -176.6(3) . . . . ?
C44A C7A C8A C41A -6.8(4) . . . . ?
C44A C43A C86A C81A -174.2(3) . . . . ?
C44A C43A C86A C85A 7.1(6) . . . . ?
C45A C42A C43A C44A 170.9(3) . . . . ?
C45A C42A C43A C86A -5.3(3) . . . . ?
C45A C81A C82A C83A 177.7(3) . . . . ?
C45A C81A C86A C43A 3.0(3) . . . . ?
C45A C81A C86A C85A -178.2(3) . . . . ?
C46A C45A C81A C82A 53.6(4) . . . . ?
C46A C45A C81A C86A -128.2(3) . . . . ?
C47A C45A C81A C82A -68.5(4) . . . . ?
C47A C45A C81A C86A 109.7(3) . . . . ?
C51A C52A C53A C54A -1.8(5) . . . . ?
C51A C52A C53A C57A 178.0(3) . . . . ?
C52A C51A C56A C13A -178.7(3) . . . . ?
C52A C51A C56A C55A 0.6(5) . . . . ?
C52A C53A C54A C55A 1.5(5) . . . . ?
C53A C54A C55A C56A -0.2(5) . . . . ?
C54A C55A C56A C13A 178.2(4) . . . . ?
C54A C55A C56A C51A -0.9(5) . . . . ?
C56A C13A C14A C2A 180.0(3) . . . . ?
C56A C51A C52A C53A 0.7(5) . . . . ?
C57A C53A C54A C55A -178.2(3) . . . . ?
C61A C62A C63A C64A 1.6(5) . . . . ?
C61A C62A C63A C67A -175.7(3) . . . . ?
C62A C61A C66A C23A -179.8(3) . . . . ?
C62A C61A C66A C65A 1.1(5) . . . . ?
C62A C63A C64A C65A -0.5(6) . . . . ?
C63A C64A C65A C66A -0.3(6) . . . . ?
C64A C65A C66A C23A -178.9(4) . . . . ?
C64A C65A C66A C61A 0.0(6) . . . . ?
C66A C23A C24A C3A 178.7(3) . . . . ?
C66A C61A C62A C63A -1.9(5) . . . . ?
C67A C63A C64A C65A 176.8(4) . . . . ?
C71A C72A C73A C74A -0.1(5) . . . . ?
C71A C72A C73A C77A 178.6(3) . . . . ?
C72A C71A C76A C33A 179.2(3) . . . . ?
C72A C71A C76A C75A -0.5(4) . . . . ?
C72A C73A C74A C75A -0.2(5) . . . . ?
C73A C74A C75A C76A 0.2(5) . . . . ?
C74A C75A C76A C33A -179.5(3) . . . . ?
C74A C75A C76A C71A 0.1(4) . . . . ?
C76A C33A C34A C6A 179.1(3) . . . . ?
C76A C71A C72A C73A 0.4(5) . . . . ?
C77A C73A C74A C75A -179.0(3) . . . . ?
C81A C82A C83A C84A 0.9(5) . . . . ?
C81A C82A C83A C87A -178.2(3) . . . . ?
C82A C81A C86A C43A -178.7(3) . . . . ?
C82A C81A C86A C85A 0.2(5) . . . . ?
C82A C83A C84A C85A -1.2(5) . . . . ?
C83A C84A C85A C86A 1.1(5) . . . . ?
C84A C85A C86A C43A 178.0(3) . . . . ?
C84A C85A C86A C81A -0.5(5) . . . . ?
C86A C43A C44A C7A 177.0(3) . . . . ?
C86A C81A C82A C83A -0.4(5) . . . . ?
C87A C83A C84A C85A 177.8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.663 -0.663 1178.8 284.3 ?
2 0.469 0.719 0.243 64.1 0.0 ?
3 0.531 0.281 0.757 64.1 0.0 ?

_olex2_date_sample_submission    2016-03-07
_olex2_submission_special_instructions 'No special instructions were received'
