# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1446462'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H36, 0.75(C H2 Cl2)'
_chemical_formula_sum            'C52.75 H37.50 Cl1.50'
_chemical_formula_weight         724.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1   '

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

_cell_length_a                   14.0019(10)
_cell_length_b                   14.0989(11)
_cell_length_c                   20.1686(13)
_cell_angle_alpha                78.253(3)
_cell_angle_beta                 78.004(2)
_cell_angle_gamma                82.267(3)
_cell_volume                     3795.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6175
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1518
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29160
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         25.43
_reflns_number_total             13473
_reflns_number_gt                6670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+4.3194P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13473
_refine_ls_number_parameters     1474
_refine_ls_number_restraints     4886
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2426
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.2131(3) 0.7760(3) 0.53516(18) 0.0332(9) Uani 1 1 d . . .
C14A C 0.0633(4) 0.8462(5) 0.7302(3) 0.0331(13) Uani 0.659(4) 1 d PDU A 5
C2A C 0.1407(4) 0.8976(5) 0.6932(3) 0.0355(14) Uani 0.659(4) 1 d PDU A 5
H2AA H 0.1599 0.9489 0.7102 0.043 Uiso 0.659(4) 1 calc PR A 5
C3A C 0.1900(6) 0.8735(7) 0.6309(4) 0.0350(16) Uani 0.659(4) 1 d PDU A 5
H3AA H 0.2439 0.9080 0.6060 0.042 Uiso 0.659(4) 1 calc PR A 5
C4A C 0.1627(8) 0.7998(9) 0.6038(6) 0.0324(17) Uani 0.659(4) 1 d PDU A 5
C5A C 0.0816(6) 0.7498(7) 0.6407(4) 0.0338(17) Uani 0.659(4) 1 d PDU A 5
H5AA H 0.0600 0.7009 0.6227 0.041 Uiso 0.659(4) 1 calc PR A 5
C6A C 0.0336(5) 0.7733(5) 0.7039(3) 0.0329(14) Uani 0.659(4) 1 d PDU A 5
C7A C -0.0515(4) 0.7278(4) 0.7537(3) 0.0367(14) Uani 0.659(4) 1 d PDU A 5
H7AA H -0.1116 0.7396 0.7335 0.044 Uiso 0.659(4) 1 calc PR A 5
H7AB H -0.0360 0.6568 0.7678 0.044 Uiso 0.659(4) 1 calc PR A 5
C8A C -0.0626(5) 0.7802(5) 0.8136(3) 0.0414(16) Uani 0.659(4) 1 d PDU A 5
C9A C -0.1240(5) 0.7653(6) 0.8771(3) 0.0492(18) Uani 0.659(4) 1 d PDU A 5
H9AA H -0.1696 0.7178 0.8879 0.059 Uiso 0.659(4) 1 calc PR A 5
C10A C -0.1177(7) 0.8218(7) 0.9255(4) 0.050(2) Uani 0.659(4) 1 d PDU A 5
H10A H -0.1598 0.8121 0.9693 0.060 Uiso 0.659(4) 1 calc PR A 5
C11A C -0.0516(6) 0.8913(7) 0.9111(4) 0.0510(19) Uani 0.659(4) 1 d PDU A 5
H11A H -0.0488 0.9289 0.9446 0.061 Uiso 0.659(4) 1 calc PR A 5
C12A C 0.0104(5) 0.9057(6) 0.8473(3) 0.0434(17) Uani 0.659(4) 1 d PDU A 5
H12A H 0.0563 0.9529 0.8366 0.052 Uiso 0.659(4) 1 calc PR A 5
C13A C 0.0039(5) 0.8497(6) 0.7994(3) 0.0367(16) Uani 0.659(4) 1 d PDU A 5
C14E C 0.0283(9) 0.7996(9) 0.7279(5) 0.034(2) Uani 0.341(4) 1 d PDU A 6
C2E C 0.0092(8) 0.7334(9) 0.6916(5) 0.034(2) Uani 0.341(4) 1 d PDU A 6
H2EA H -0.0435 0.6938 0.7095 0.040 Uiso 0.341(4) 1 calc PR A 6
C3E C 0.0694(12) 0.7260(14) 0.6279(7) 0.035(3) Uani 0.341(4) 1 d PDU A 6
H3EA H 0.0576 0.6813 0.6017 0.042 Uiso 0.341(4) 1 calc PR A 6
C4E C 0.1473(17) 0.7844(18) 0.6027(11) 0.032(3) Uani 0.341(4) 1 d PDU A 6
C5E C 0.1647(11) 0.8531(13) 0.6389(7) 0.033(2) Uani 0.341(4) 1 d PDU A 6
H5EA H 0.2162 0.8940 0.6208 0.040 Uiso 0.341(4) 1 calc PR A 6
C6E C 0.1038(8) 0.8595(9) 0.7024(5) 0.034(2) Uani 0.341(4) 1 d PDU A 6
C7E C 0.1073(7) 0.9251(8) 0.7521(4) 0.040(2) Uani 0.341(4) 1 d PDU A 6
H7EA H 0.0947 0.9945 0.7314 0.048 Uiso 0.341(4) 1 calc PR A 6
H7EB H 0.1714 0.9148 0.7672 0.048 Uiso 0.341(4) 1 calc PR A 6
C8E C 0.0256(8) 0.8929(9) 0.8109(5) 0.039(2) Uani 0.341(4) 1 d PDU A 6
C9E C -0.0040(10) 0.9216(12) 0.8745(6) 0.047(3) Uani 0.341(4) 1 d PDU A 6
H9EA H 0.0262 0.9714 0.8854 0.057 Uiso 0.341(4) 1 calc PR A 6
C10E C -0.0795(13) 0.8759(15) 0.9223(8) 0.049(3) Uani 0.341(4) 1 d PDU A 6
H10B H -0.1005 0.8955 0.9658 0.059 Uiso 0.341(4) 1 calc PR A 6
C11E C -0.1241(14) 0.8024(14) 0.9073(7) 0.050(3) Uani 0.341(4) 1 d PDU A 6
H11B H -0.1750 0.7723 0.9404 0.061 Uiso 0.341(4) 1 calc PR A 6
C12E C -0.0941(9) 0.7733(11) 0.8439(6) 0.045(3) Uani 0.341(4) 1 d PDU A 6
H12B H -0.1231 0.7224 0.8331 0.054 Uiso 0.341(4) 1 calc PR A 6
C13E C -0.0207(9) 0.8204(10) 0.7966(5) 0.036(2) Uani 0.341(4) 1 d PDU A 6
C15A C 0.1513(3) 0.7743(3) 0.48346(19) 0.0356(9) Uani 1 1 d . A .
C16A C 0.1641(3) 0.7040(3) 0.4414(2) 0.0386(10) Uani 1 1 d . . .
C17A C 0.1053(3) 0.7136(4) 0.3918(2) 0.0475(11) Uani 1 1 d . A .
H17A H 0.1154 0.6670 0.3624 0.057 Uiso 1 1 calc R . .
C18A C 0.0320(3) 0.7905(4) 0.3848(2) 0.0531(13) Uani 1 1 d . . .
H18A H -0.0072 0.7962 0.3508 0.064 Uiso 1 1 calc R A .
C19A C 0.0170(3) 0.8578(4) 0.4274(2) 0.0512(12) Uani 1 1 d . A .
H19A H -0.0333 0.9099 0.4232 0.061 Uiso 1 1 calc R . .
C20A C 0.0752(3) 0.8497(3) 0.4767(2) 0.0391(10) Uani 1 1 d . . .
H20A H 0.0634 0.8960 0.5064 0.047 Uiso 1 1 calc R A .
C21A C 0.2342(3) 0.6143(3) 0.4494(2) 0.0394(10) Uani 1 1 d . A .
C22A C 0.2923(3) 0.5846(4) 0.3905(2) 0.0494(12) Uani 1 1 d . . .
H22A H 0.2898 0.6234 0.3464 0.059 Uiso 1 1 calc R A .
C23A C 0.3543(3) 0.4975(4) 0.3967(3) 0.0587(13) Uani 1 1 d . A .
H23A H 0.3931 0.4770 0.3566 0.070 Uiso 1 1 calc R . .
C24A C 0.3592(3) 0.4421(4) 0.4602(3) 0.0600(14) Uani 1 1 d . . .
H24A H 0.4016 0.3835 0.4642 0.072 Uiso 1 1 calc R A .
C25A C 0.3025(3) 0.4713(4) 0.5182(3) 0.0562(13) Uani 1 1 d . A .
H25A H 0.3056 0.4323 0.5622 0.067 Uiso 1 1 calc R . .
C26A C 0.2408(3) 0.5569(3) 0.5133(2) 0.0462(11) Uani 1 1 d . . .
H26A H 0.2028 0.5765 0.5540 0.055 Uiso 1 1 calc R A .
C1B C 0.3132(3) 0.7692(3) 0.51974(19) 0.0324(9) Uani 1 1 d . A .
C14B C 0.5119(5) 0.7578(6) 0.6568(3) 0.0328(15) Uani 0.521(4) 1 d PDU A 3
C2B C 0.5256(5) 0.8206(6) 0.5942(3) 0.0363(16) Uani 0.521(4) 1 d PDU A 3
H2BA H 0.5780 0.8609 0.5816 0.044 Uiso 0.521(4) 1 calc PR A 3
C3B C 0.4612(7) 0.8235(8) 0.5503(5) 0.035(2) Uani 0.521(4) 1 d PDU A 3
H3BA H 0.4701 0.8659 0.5068 0.042 Uiso 0.521(4) 1 calc PR A 3
C4B C 0.3831(10) 0.7652(11) 0.5684(6) 0.032(2) Uani 0.521(4) 1 d PDU A 3
C5B C 0.3706(6) 0.7020(7) 0.6317(4) 0.0303(18) Uani 0.521(4) 1 d PDU A 3
H5BA H 0.3176 0.6623 0.6446 0.036 Uiso 0.521(4) 1 calc PR A 3
C6B C 0.4361(5) 0.6972(7) 0.6757(4) 0.0314(17) Uani 0.521(4) 1 d PDU A 3
C7B C 0.4379(5) 0.6372(6) 0.7458(3) 0.0382(16) Uani 0.521(4) 1 d PDU A 3
H7BA H 0.4482 0.5668 0.7442 0.046 Uiso 0.521(4) 1 calc PR A 3
H7BB H 0.3764 0.6506 0.7784 0.046 Uiso 0.521(4) 1 calc PR A 3
C8B C 0.5246(6) 0.6709(6) 0.7657(4) 0.0362(19) Uani 0.521(4) 1 d PDU A 3
C9B C 0.5581(6) 0.6439(7) 0.8280(4) 0.042(2) Uani 0.521(4) 1 d PDU A 3
H9BA H 0.5289 0.5959 0.8639 0.050 Uiso 0.521(4) 1 calc PR A 3
C10B C 0.6365(7) 0.6907(8) 0.8354(5) 0.041(2) Uani 0.521(4) 1 d PDU A 3
H10C H 0.6621 0.6732 0.8768 0.050 Uiso 0.521(4) 1 calc PR A 3
C11B C 0.6774(7) 0.7621(8) 0.7830(5) 0.043(2) Uani 0.521(4) 1 d PDU A 3
H11C H 0.7296 0.7938 0.7896 0.052 Uiso 0.521(4) 1 calc PR A 3
C12B C 0.6436(6) 0.7883(7) 0.7211(4) 0.039(2) Uani 0.521(4) 1 d PDU A 3
H12C H 0.6726 0.8363 0.6850 0.047 Uiso 0.521(4) 1 calc PR A 3
C13B C 0.5662(5) 0.7421(6) 0.7139(4) 0.0328(19) Uani 0.521(4) 1 d PDU A 3
C14F C 0.4719(6) 0.7055(7) 0.6839(4) 0.0318(18) Uani 0.479(4) 1 d PDU A 4
C2F C 0.3935(5) 0.6531(6) 0.6884(4) 0.0320(16) Uani 0.479(4) 1 d PDU A 4
H2FA H 0.3757 0.6039 0.7274 0.038 Uiso 0.479(4) 1 calc PR A 4
C3F C 0.3415(7) 0.6737(8) 0.6351(5) 0.033(2) Uani 0.479(4) 1 d PDU A 4
H3FA H 0.2882 0.6373 0.6373 0.040 Uiso 0.479(4) 1 calc PR A 4
C4F C 0.3658(10) 0.7473(12) 0.5778(7) 0.029(2) Uani 0.479(4) 1 d PDU A 4
C5F C 0.4493(8) 0.7948(8) 0.5725(5) 0.034(2) Uani 0.479(4) 1 d PDU A 4
H5FA H 0.4699 0.8412 0.5325 0.041 Uiso 0.479(4) 1 calc PR A 4
C6F C 0.5018(6) 0.7740(7) 0.6256(4) 0.0346(17) Uani 0.479(4) 1 d PDU A 4
C7F C 0.5905(5) 0.8188(6) 0.6325(3) 0.0383(17) Uani 0.479(4) 1 d PDU A 4
H7FA H 0.6484 0.8032 0.5976 0.046 Uiso 0.479(4) 1 calc PR A 4
H7FB H 0.5777 0.8904 0.6285 0.046 Uiso 0.479(4) 1 calc PR A 4
C8F C 0.6041(6) 0.7705(7) 0.7043(4) 0.039(2) Uani 0.479(4) 1 d PDU A 4
C9F C 0.6689(7) 0.7892(9) 0.7426(5) 0.046(2) Uani 0.479(4) 1 d PDU A 4
H9FA H 0.7148 0.8359 0.7232 0.056 Uiso 0.479(4) 1 calc PR A 4
C10F C 0.6655(8) 0.7387(10) 0.8097(5) 0.047(2) Uani 0.479(4) 1 d PDU A 4
H10D H 0.7100 0.7507 0.8362 0.056 Uiso 0.479(4) 1 calc PR A 4
C11F C 0.5980(7) 0.6709(9) 0.8388(5) 0.044(2) Uani 0.479(4) 1 d PDU A 4
H11D H 0.5972 0.6363 0.8845 0.053 Uiso 0.479(4) 1 calc PR A 4
C12F C 0.5313(7) 0.6535(8) 0.8007(4) 0.042(2) Uani 0.479(4) 1 d PDU A 4
H12D H 0.4842 0.6083 0.8204 0.050 Uiso 0.479(4) 1 calc PR A 4
C13F C 0.5355(6) 0.7034(7) 0.7339(4) 0.0358(19) Uani 0.479(4) 1 d PDU A 4
C15B C 0.3721(3) 0.7706(3) 0.44884(19) 0.0352(9) Uani 1 1 d . . .
C16B C 0.3614(3) 0.8458(3) 0.3927(2) 0.0376(10) Uani 1 1 d . A .
C17B C 0.4241(3) 0.8407(4) 0.3292(2) 0.0505(12) Uani 1 1 d . . .
H17B H 0.4174 0.8912 0.2908 0.061 Uiso 1 1 calc R A .
C18B C 0.4954(3) 0.7642(4) 0.3211(2) 0.0521(13) Uani 1 1 d . A .
H18B H 0.5367 0.7620 0.2776 0.063 Uiso 1 1 calc R . .
C19B C 0.5064(3) 0.6907(4) 0.3765(2) 0.0478(12) Uani 1 1 d . . .
H19B H 0.5557 0.6379 0.3714 0.057 Uiso 1 1 calc R A .
C20B C 0.4453(3) 0.6943(3) 0.4396(2) 0.0396(10) Uani 1 1 d . A .
H20B H 0.4533 0.6436 0.4776 0.047 Uiso 1 1 calc R . .
C21B C 0.2877(3) 0.9321(3) 0.3974(2) 0.0413(10) Uani 1 1 d . . .
C22B C 0.2283(3) 0.9590(4) 0.3476(2) 0.0496(12) Uani 1 1 d . A .
H22B H 0.2355 0.9229 0.3116 0.060 Uiso 1 1 calc R . .
C23B C 0.1586(3) 1.0389(4) 0.3509(2) 0.0585(14) Uani 1 1 d . . .
H23B H 0.1183 1.0573 0.3169 0.070 Uiso 1 1 calc R A .
C24B C 0.1476(3) 1.0909(4) 0.4025(3) 0.0590(14) Uani 1 1 d . A .
H24B H 0.0985 1.1443 0.4049 0.071 Uiso 1 1 calc R . .
C25B C 0.2072(3) 1.0669(4) 0.4515(2) 0.0543(13) Uani 1 1 d . . .
H25B H 0.2005 1.1048 0.4864 0.065 Uiso 1 1 calc R A .
C26B C 0.2771(3) 0.9867(3) 0.4491(2) 0.0445(11) Uani 1 1 d . A .
H26B H 0.3177 0.9693 0.4829 0.053 Uiso 1 1 calc R . .
C1C C 0.2877(3) 0.8260(3) 1.00755(18) 0.0343(9) Uani 1 1 d . . .
C14C C 0.3278(6) 0.9774(6) 0.7992(3) 0.0337(17) Uani 0.519(4) 1 d PDU B 7
C2C C 0.3918(6) 0.8958(5) 0.8163(4) 0.0381(16) Uani 0.519(4) 1 d PDU B 7
H2CA H 0.4426 0.8738 0.7821 0.046 Uiso 0.519(4) 1 calc PR B 7
C3C C 0.3805(7) 0.8470(8) 0.8841(4) 0.040(2) Uani 0.519(4) 1 d PDU B 7
H3CA H 0.4240 0.7913 0.8961 0.048 Uiso 0.519(4) 1 calc PR B 7
C4C C 0.3054(10) 0.8786(10) 0.9357(6) 0.033(2) Uani 0.519(4) 1 d PDU B 7
C5C C 0.2454(7) 0.9634(8) 0.9179(4) 0.0348(19) Uani 0.519(4) 1 d PDU B 7
H5CA H 0.1964 0.9874 0.9523 0.042 Uiso 0.519(4) 1 calc PR B 7
C6C C 0.2569(6) 1.0133(6) 0.8500(3) 0.0328(15) Uani 0.519(4) 1 d PDU B 7
C7C C 0.1993(5) 1.1047(5) 0.8191(3) 0.0368(16) Uani 0.519(4) 1 d PDU B 7
H7CA H 0.1282 1.0975 0.8285 0.044 Uiso 0.519(4) 1 calc PR B 7
H7CB H 0.2104 1.1623 0.8366 0.044 Uiso 0.519(4) 1 calc PR B 7
C8C C 0.2429(6) 1.1114(6) 0.7433(4) 0.0364(18) Uani 0.519(4) 1 d PDU B 7
C9C C 0.2142(8) 1.1768(7) 0.6881(4) 0.039(2) Uani 0.519(4) 1 d PDU B 7
H9CA H 0.1622 1.2265 0.6953 0.047 Uiso 0.519(4) 1 calc PR B 7
C10C C 0.2631(10) 1.1680(9) 0.6221(5) 0.042(2) Uani 0.519(4) 1 d PDU B 7
H10E H 0.2433 1.2116 0.5837 0.050 Uiso 0.519(4) 1 calc PR B 7
C11C C 0.3406(8) 1.0963(7) 0.6107(5) 0.042(2) Uani 0.519(4) 1 d PDU B 7
H11E H 0.3746 1.0931 0.5652 0.050 Uiso 0.519(4) 1 calc PR B 7
C12C C 0.3682(7) 1.0296(7) 0.6662(4) 0.039(2) Uani 0.519(4) 1 d PDU B 7
H12E H 0.4197 0.9794 0.6592 0.047 Uiso 0.519(4) 1 calc PR B 7
C13C C 0.3179(6) 1.0386(6) 0.7325(3) 0.0337(17) Uani 0.519(4) 1 d PDU B 7
C14G C 0.2736(6) 1.0199(6) 0.8123(3) 0.0322(16) Uani 0.481(4) 1 d PDU B 8
C2G C 0.2104(6) 1.0416(7) 0.8710(3) 0.0378(17) Uani 0.481(4) 1 d PDU B 8
H2GA H 0.1639 1.0972 0.8687 0.045 Uiso 0.481(4) 1 calc PR B 8
C3G C 0.2170(8) 0.9792(9) 0.9337(5) 0.035(2) Uani 0.481(4) 1 d PDU B 8
H3GA H 0.1745 0.9934 0.9745 0.042 Uiso 0.481(4) 1 calc PR B 8
C4G C 0.2842(11) 0.8966(11) 0.9379(6) 0.033(2) Uani 0.481(4) 1 d PDU B 8
C5G C 0.3510(7) 0.8779(8) 0.8784(4) 0.0350(19) Uani 0.481(4) 1 d PDU B 8
H5GA H 0.3989 0.8234 0.8806 0.042 Uiso 0.481(4) 1 calc PR B 8
C6G C 0.3453(7) 0.9411(7) 0.8162(4) 0.0332(18) Uani 0.481(4) 1 d PDU B 8
C7G C 0.4054(5) 0.9358(6) 0.7455(3) 0.0389(18) Uani 0.481(4) 1 d PDU B 8
H7GA H 0.3995 0.8740 0.7312 0.047 Uiso 0.481(4) 1 calc PR B 8
H7GB H 0.4754 0.9420 0.7440 0.047 Uiso 0.481(4) 1 calc PR B 8
C8G C 0.3597(7) 1.0223(6) 0.7007(4) 0.0337(19) Uani 0.481(4) 1 d PDU B 8
C9G C 0.3814(7) 1.0527(7) 0.6299(4) 0.042(2) Uani 0.481(4) 1 d PDU B 8
H9GA H 0.4330 1.0193 0.6023 0.051 Uiso 0.481(4) 1 calc PR B 8
C10G C 0.3255(9) 1.1337(8) 0.6003(5) 0.042(2) Uani 0.481(4) 1 d PDU B 8
H10F H 0.3405 1.1564 0.5520 0.051 Uiso 0.481(4) 1 calc PR B 8
C11G C 0.2481(10) 1.1819(10) 0.6401(5) 0.040(2) Uani 0.481(4) 1 d PDU B 8
H11F H 0.2108 1.2367 0.6189 0.048 Uiso 0.481(4) 1 calc PR B 8
C12G C 0.2257(7) 1.1498(7) 0.7106(5) 0.035(2) Uani 0.481(4) 1 d PDU B 8
H12F H 0.1726 1.1817 0.7381 0.042 Uiso 0.481(4) 1 calc PR B 8
C13G C 0.2820(6) 1.0705(6) 0.7404(3) 0.0302(19) Uani 0.481(4) 1 d PDU B 8
C15C C 0.2781(3) 0.8842(3) 1.06344(19) 0.0356(9) Uani 1 1 d . B .
C16C C 0.2023(3) 0.8794(3) 1.12089(19) 0.0383(10) Uani 1 1 d . . .
C17C C 0.2030(3) 0.9349(3) 1.1708(2) 0.0455(11) Uani 1 1 d . B .
H17C H 0.1521 0.9315 1.2102 0.055 Uiso 1 1 calc R . .
C18C C 0.2756(4) 0.9939(3) 1.1641(2) 0.0503(12) Uani 1 1 d . . .
H18C H 0.2752 1.0302 1.1990 0.060 Uiso 1 1 calc R B .
C19C C 0.3500(3) 1.0012(3) 1.1064(2) 0.0452(11) Uani 1 1 d . B .
H19C H 0.3999 1.0431 1.1011 0.054 Uiso 1 1 calc R . .
C20C C 0.3502(3) 0.9465(3) 1.0568(2) 0.0418(10) Uani 1 1 d . . .
H20C H 0.4008 0.9515 1.0172 0.050 Uiso 1 1 calc R B .
C21C C 0.1192(3) 0.8194(3) 1.13076(19) 0.0395(10) Uani 1 1 d . B .
C22C C 0.0868(3) 0.7630(3) 1.1954(2) 0.0465(11) Uani 1 1 d . . .
H22C H 0.1173 0.7651 1.2330 0.056 Uiso 1 1 calc R B .
C23C C 0.0120(3) 0.7049(4) 1.2055(2) 0.0515(12) Uani 1 1 d . B .
H23C H -0.0088 0.6676 1.2499 0.062 Uiso 1 1 calc R . .
C24C C -0.0332(3) 0.7002(4) 1.1519(2) 0.0546(13) Uani 1 1 d . . .
H24C H -0.0840 0.6590 1.1588 0.066 Uiso 1 1 calc R B .
C25C C -0.0033(3) 0.7566(4) 1.0877(2) 0.0507(12) Uani 1 1 d . B .
H25C H -0.0344 0.7546 1.0505 0.061 Uiso 1 1 calc R . .
C26C C 0.0710(3) 0.8152(3) 1.0780(2) 0.0442(11) Uani 1 1 d . . .
H26C H 0.0900 0.8540 1.0339 0.053 Uiso 1 1 calc R B .
C1D C 0.2922(3) 0.7281(3) 1.0189(2) 0.0379(10) Uani 1 1 d . B .
C14D C 0.2831(5) 0.5349(5) 0.8816(3) 0.0355(15) Uani 0.634(4) 1 d PDU B 9
C2D C 0.3478(4) 0.5101(5) 0.9274(3) 0.0409(14) Uani 0.634(4) 1 d PDU B 9
H2DA H 0.3892 0.4508 0.9285 0.049 Uiso 0.634(4) 1 calc PR B 9
C3D C 0.3513(5) 0.5723(5) 0.9714(4) 0.0395(16) Uani 0.634(4) 1 d PDU B 9
H3DA H 0.3941 0.5541 1.0037 0.047 Uiso 0.634(4) 1 calc PR B 9
C4D C 0.2933(6) 0.6618(6) 0.9697(5) 0.0355(17) Uani 0.634(4) 1 d PDU B 9
C5D C 0.2300(5) 0.6867(5) 0.9225(3) 0.0371(16) Uani 0.634(4) 1 d PDU B 9
H5DA H 0.1896 0.7466 0.9208 0.044 Uiso 0.634(4) 1 calc PR B 9
C6D C 0.2255(5) 0.6245(5) 0.8780(3) 0.0335(14) Uani 0.634(4) 1 d PDU B 9
C7D C 0.1646(4) 0.6368(4) 0.8232(3) 0.0356(13) Uani 0.634(4) 1 d PDU B 9
H7DA H 0.1800 0.6947 0.7873 0.043 Uiso 0.634(4) 1 calc PR B 9
H7DB H 0.0936 0.6428 0.8431 0.043 Uiso 0.634(4) 1 calc PR B 9
C8D C 0.1946(5) 0.5442(5) 0.7946(3) 0.0318(16) Uani 0.634(4) 1 d PDU B 9
C9D C 0.1663(6) 0.5151(5) 0.7404(4) 0.0353(18) Uani 0.634(4) 1 d PDU B 9
H9DA H 0.1191 0.5547 0.7166 0.042 Uiso 0.634(4) 1 calc PR B 9
C10D C 0.2079(6) 0.4275(6) 0.7214(4) 0.0376(18) Uani 0.634(4) 1 d PDU B 9
H10G H 0.1901 0.4077 0.6837 0.045 Uiso 0.634(4) 1 calc PR B 9
C11D C 0.2752(5) 0.3684(6) 0.7570(4) 0.0365(19) Uani 0.634(4) 1 d PDU B 9
H11G H 0.3018 0.3076 0.7442 0.044 Uiso 0.634(4) 1 calc PR B 9
C12D C 0.3038(5) 0.3970(5) 0.8107(4) 0.0351(18) Uani 0.634(4) 1 d PDU B 9
H12G H 0.3505 0.3566 0.8346 0.042 Uiso 0.634(4) 1 calc PR B 9
C13D C 0.2640(5) 0.4852(5) 0.8297(3) 0.0335(15) Uani 0.634(4) 1 d PDU B 9
C14H C 0.2251(9) 0.5878(7) 0.8662(6) 0.034(2) Uani 0.366(4) 1 d PDU B 10
C2H C 0.1754(7) 0.6776(7) 0.8738(5) 0.0358(19) Uani 0.366(4) 1 d PDU B 10
H2HA H 0.1285 0.7067 0.8459 0.043 Uiso 0.366(4) 1 calc PR B 10
C3H C 0.1950(8) 0.7246(8) 0.9228(6) 0.033(2) Uani 0.366(4) 1 d PDU B 10
H3HA H 0.1588 0.7849 0.9299 0.040 Uiso 0.366(4) 1 calc PR B 10
C4H C 0.2677(10) 0.6846(9) 0.9621(8) 0.032(2) Uani 0.366(4) 1 d PDU B 10
C5H C 0.3149(9) 0.5930(8) 0.9550(6) 0.037(2) Uani 0.366(4) 1 d PDU B 10
H5HA H 0.3605 0.5628 0.9836 0.044 Uiso 0.366(4) 1 calc PR B 10
C6H C 0.2956(9) 0.5456(8) 0.9059(6) 0.036(2) Uani 0.366(4) 1 d PDU B 10
C7H C 0.3384(7) 0.4484(6) 0.8878(5) 0.039(2) Uani 0.366(4) 1 d PDU B 10
H7HA H 0.3218 0.3948 0.9271 0.047 Uiso 0.366(4) 1 calc PR B 10
H7HB H 0.4105 0.4460 0.8733 0.047 Uiso 0.366(4) 1 calc PR B 10
C8H C 0.2898(8) 0.4430(8) 0.8289(6) 0.033(2) Uani 0.366(4) 1 d PDU B 10
C9H C 0.3042(10) 0.3750(9) 0.7868(6) 0.035(3) Uani 0.366(4) 1 d PDU B 10
H9HA H 0.3484 0.3185 0.7951 0.042 Uiso 0.366(4) 1 calc PR B 10
C10H C 0.2549(11) 0.3883(10) 0.7325(6) 0.034(3) Uani 0.366(4) 1 d PDU B 10
H10H H 0.2665 0.3418 0.7030 0.041 Uiso 0.366(4) 1 calc PR B 10
C11H C 0.1885(10) 0.4694(10) 0.7210(7) 0.036(3) Uani 0.366(4) 1 d PDU B 10
H11H H 0.1542 0.4779 0.6839 0.043 Uiso 0.366(4) 1 calc PR B 10
C12H C 0.1720(9) 0.5384(9) 0.7634(6) 0.034(3) Uani 0.366(4) 1 d PDU B 10
H12H H 0.1264 0.5939 0.7558 0.041 Uiso 0.366(4) 1 calc PR B 10
C13H C 0.2230(8) 0.5251(7) 0.8169(5) 0.031(2) Uani 0.366(4) 1 d PDU B 10
C15D C 0.2959(3) 0.6668(3) 1.0887(2) 0.0368(10) Uani 1 1 d . . .
C16D C 0.3682(3) 0.6686(3) 1.1271(2) 0.0373(10) Uani 1 1 d . B .
C17D C 0.3629(3) 0.6087(3) 1.1921(2) 0.0445(11) Uani 1 1 d . . .
H17D H 0.4102 0.6110 1.2192 0.053 Uiso 1 1 calc R B .
C18D C 0.2905(3) 0.5466(3) 1.2174(2) 0.0470(11) Uani 1 1 d . B .
H18D H 0.2884 0.5062 1.2614 0.056 Uiso 1 1 calc R . .
C19D C 0.2216(3) 0.5433(3) 1.1788(2) 0.0474(11) Uani 1 1 d . . .
H19D H 0.1717 0.5003 1.1960 0.057 Uiso 1 1 calc R B .
C20D C 0.2246(3) 0.6022(3) 1.1150(2) 0.0432(10) Uani 1 1 d . B .
H20D H 0.1770 0.5987 1.0884 0.052 Uiso 1 1 calc R . .
C21D C 0.4526(3) 0.7285(3) 1.1018(2) 0.0373(10) Uani 1 1 d . . .
C22D C 0.4781(3) 0.7823(3) 1.1444(2) 0.0424(10) Uani 1 1 d . B .
H22D H 0.4393 0.7832 1.1890 0.051 Uiso 1 1 calc R . .
C23D C 0.5592(3) 0.8351(3) 1.1235(2) 0.0477(11) Uani 1 1 d . . .
H23D H 0.5759 0.8713 1.1536 0.057 Uiso 1 1 calc R B .
C24D C 0.6161(3) 0.8348(4) 1.0581(2) 0.0522(12) Uani 1 1 d . B .
H24D H 0.6720 0.8705 1.0435 0.063 Uiso 1 1 calc R . .
C25D C 0.5911(3) 0.7823(3) 1.0147(2) 0.0481(11) Uani 1 1 d . . .
H25D H 0.6297 0.7822 0.9700 0.058 Uiso 1 1 calc R B .
C26D C 0.5097(3) 0.7295(3) 1.0358(2) 0.0419(10) Uani 1 1 d . B .
H26D H 0.4927 0.6940 1.0054 0.050 Uiso 1 1 calc R . .
C28 C -0.0171(15) 0.5465(16) 1.0132(10) 0.135(8) Uiso 0.386(5) 1 d PDU . 11
H28A H 0.0050 0.6103 1.0030 0.162 Uiso 0.386(5) 1 d PR . 11
H28B H -0.0736 0.5439 1.0497 0.162 Uiso 0.386(5) 1 d PR . 11
Cl3 Cl 0.0846(5) 0.4556(6) 1.0243(4) 0.147(3) Uiso 0.386(5) 1 d PD . 11
Cl4 Cl -0.0437(4) 0.5198(4) 0.9386(4) 0.0872(16) Uiso 0.386(5) 1 d PDU . 11
C28' C -0.0147(18) 0.557(4) 0.984(2) 0.071(10) Uiso 0.114(5) 1 d PDU . 12
H28C H 0.0178 0.5009 1.0092 0.085 Uiso 0.114(5) 1 d PR . 12
H28D H 0.0252 0.6101 0.9748 0.085 Uiso 0.114(5) 1 d PR . 12
Cl3' Cl -0.1344(14) 0.6013(16) 1.0174(10) 0.140(9) Uiso 0.114(5) 1 d PDU . 12
Cl4' Cl -0.0231(11) 0.5131(12) 0.9104(9) 0.081(5) Uiso 0.114(5) 1 d PDU . 12
C27A C 0.933(2) 0.615(2) 0.5248(11) 0.122(10) Uiso 0.227(3) 1 d PDU C 1
H27A H 0.9806 0.6593 0.4959 0.147 Uiso 0.227(3) 1 calc PR C 1
H27B H 0.9040 0.5847 0.4942 0.147 Uiso 0.227(3) 1 calc PR C 1
Cl1A Cl 0.9911(4) 0.5242(4) 0.5816(4) 0.0618(18) Uiso 0.227(3) 1 d PDU C 1
Cl2A Cl 0.8413(7) 0.6773(7) 0.5779(7) 0.118(3) Uiso 0.227(3) 1 d PDU C 1
C27B C 0.9062(7) 0.5880(8) 0.5647(5) 0.056(3) Uiso 0.453(5) 1 d PDU D 2
H27C H 0.8701 0.5480 0.5450 0.067 Uiso 0.453(5) 1 calc PR D 2
H27D H 0.9463 0.6297 0.5265 0.067 Uiso 0.453(5) 1 calc PR D 2
Cl1B Cl 0.9826(3) 0.5114(3) 0.6204(3) 0.0761(12) Uiso 0.453(5) 1 d PDU D 2
Cl2B Cl 0.8218(2) 0.6613(2) 0.61947(18) 0.0615(11) Uiso 0.453(5) 1 d PDU D 2
C27C C 0.8527(13) 0.5890(19) 0.5972(9) 0.123(7) Uiso 0.320(4) 1 d PDU E 13
H27E H 0.8041 0.6306 0.6246 0.148 Uiso 0.320(4) 1 calc PR E 13
H27F H 0.8170 0.5410 0.5850 0.148 Uiso 0.320(4) 1 calc PR E 13
Cl1C Cl 0.9355(4) 0.5274(4) 0.6478(3) 0.0733(16) Uiso 0.320(4) 1 d PDU E 13
Cl2C Cl 0.9069(4) 0.6611(4) 0.5221(2) 0.0822(19) Uiso 0.320(4) 1 d PDU E 13


_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
C1A C1B 1.365(5) . ?
C1A C15A 1.492(5) . ?
C1A C4E 1.495(16) . ?
C1A C4A 1.499(9) . ?
C14A C2A 1.383(7) . ?
C14A C6A 1.393(7) . ?
C14A C13A 1.474(7) . ?
C2A C3A 1.385(7) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.396(8) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.410(8) . ?
C5A C6A 1.394(7) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.512(7) . ?
C7A C8A 1.512(7) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.380(7) . ?
C8A C13A 1.389(8) . ?
C9A C10A 1.402(8) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.384(9) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.389(8) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.390(7) . ?
C12A H12A 0.9500 . ?
C14E C2E 1.381(9) . ?
C14E C6E 1.390(10) . ?
C14E C13E 1.480(9) . ?
C2E C3E 1.397(11) . ?
C2E H2EA 0.9500 . ?
C3E C4E 1.402(12) . ?
C3E H3EA 0.9500 . ?
C4E C5E 1.398(11) . ?
C5E C6E 1.396(10) . ?
C5E H5EA 0.9500 . ?
C6E C7E 1.508(10) . ?
C7E C8E 1.511(10) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C8E C9E 1.387(10) . ?
C8E C13E 1.388(10) . ?
C9E C10E 1.403(11) . ?
C9E H9EA 0.9500 . ?
C10E C11E 1.392(12) . ?
C10E H10B 0.9500 . ?
C11E C12E 1.388(11) . ?
C11E H11B 0.9500 . ?
C12E C13E 1.388(10) . ?
C12E H12B 0.9500 . ?
C15A C16A 1.402(6) . ?
C15A C20A 1.407(5) . ?
C16A C17A 1.398(5) . ?
C16A C21A 1.496(6) . ?
C17A C18A 1.395(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.373(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.391(6) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C26A 1.389(6) . ?
C21A C22A 1.399(6) . ?
C22A C23A 1.405(6) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.366(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.377(7) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.384(6) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C1B C4F 1.469(12) . ?
C1B C15B 1.493(5) . ?
C1B C4B 1.512(12) . ?
C14B C2B 1.381(8) . ?
C14B C6B 1.394(8) . ?
C14B C13B 1.471(8) . ?
C2B C3B 1.381(9) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.398(10) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.393(9) . ?
C5B C6B 1.391(8) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.496(8) . ?
C7B C8B 1.514(8) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C13B 1.384(9) . ?
C8B C9B 1.395(8) . ?
C9B C10B 1.403(9) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.389(10) . ?
C10B H10C 0.9500 . ?
C11B C12B 1.389(9) . ?
C11B H11C 0.9500 . ?
C12B C13B 1.384(8) . ?
C12B H12C 0.9500 . ?
C14F C2F 1.381(8) . ?
C14F C6F 1.390(9) . ?
C14F C13F 1.471(8) . ?
C2F C3F 1.384(9) . ?
C2F H2FA 0.9500 . ?
C3F C4F 1.404(10) . ?
C3F H3FA 0.9500 . ?
C4F C5F 1.398(10) . ?
C5F C6F 1.385(9) . ?
C5F H5FA 0.9500 . ?
C6F C7F 1.510(8) . ?
C7F C8F 1.507(9) . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C8F C9F 1.390(9) . ?
C8F C13F 1.397(9) . ?
C9F C10F 1.390(10) . ?
C9F H9FA 0.9500 . ?
C10F C11F 1.392(11) . ?
C10F H10D 0.9500 . ?
C11F C12F 1.400(10) . ?
C11F H11D 0.9500 . ?
C12F C13F 1.379(9) . ?
C12F H12D 0.9500 . ?
C15B C20B 1.395(5) . ?
C15B C16B 1.403(5) . ?
C16B C17B 1.404(5) . ?
C16B C21B 1.491(6) . ?
C17B C18B 1.378(6) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.380(6) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.385(5) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C26B 1.391(6) . ?
C21B C22B 1.397(6) . ?
C22B C23B 1.390(6) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.364(7) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.384(6) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.395(6) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C1C C1D 1.348(6) . ?
C1C C4C 1.474(11) . ?
C1C C15C 1.498(5) . ?
C1C C4G 1.553(12) . ?
C14C C2C 1.391(8) . ?
C14C C6C 1.395(8) . ?
C14C C13C 1.466(8) . ?
C2C C3C 1.387(9) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.412(10) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.394(9) . ?
C5C C6C 1.394(8) . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.517(8) . ?
C7C C8C 1.514(8) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C C13C 1.382(9) . ?
C8C C9C 1.385(8) . ?
C9C C10C 1.387(9) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.396(10) . ?
C10C H10E 0.9500 . ?
C11C C12C 1.391(9) . ?
C11C H11E 0.9500 . ?
C12C C13C 1.397(8) . ?
C12C H12E 0.9500 . ?
C14G C2G 1.384(8) . ?
C14G C6G 1.394(9) . ?
C14G C13G 1.469(8) . ?
C2G C3G 1.399(9) . ?
C2G H2GA 0.9500 . ?
C3G C4G 1.395(10) . ?
C3G H3GA 0.9500 . ?
C4G C5G 1.407(10) . ?
C5G C6G 1.394(9) . ?
C5G H5GA 0.9500 . ?
C6G C7G 1.508(8) . ?
C7G C8G 1.515(8) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C8G C9G 1.384(9) . ?
C8G C13G 1.396(9) . ?
C9G C10G 1.396(9) . ?
C9G H9GA 0.9500 . ?
C10G C11G 1.394(10) . ?
C10G H10F 0.9500 . ?
C11G C12G 1.383(10) . ?
C11G H11F 0.9500 . ?
C12G C13G 1.385(9) . ?
C12G H12F 0.9500 . ?
C15C C20C 1.394(6) . ?
C15C C16C 1.397(5) . ?
C16C C17C 1.397(6) . ?
C16C C21C 1.487(6) . ?
C17C C18C 1.368(6) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.387(6) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.380(6) . ?
C19C H19C 0.9500 . ?
C20C H20C 0.9500 . ?
C21C C26C 1.387(6) . ?
C21C C22C 1.403(6) . ?
C22C C23C 1.372(6) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.378(6) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.389(6) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.373(6) . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C1D C4D 1.492(9) . ?
C1D C15D 1.501(6) . ?
C1D C4H 1.520(14) . ?
C14D C2D 1.387(7) . ?
C14D C6D 1.402(7) . ?
C14D C13D 1.457(7) . ?
C2D C3D 1.381(8) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.403(8) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.395(8) . ?
C5D C6D 1.394(8) . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.499(7) . ?
C7D C8D 1.508(7) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D C9D 1.388(7) . ?
C8D C13D 1.403(7) . ?
C9D C10D 1.385(8) . ?
C9D H9DA 0.9500 . ?
C10D C11D 1.387(8) . ?
C10D H10G 0.9500 . ?
C11D C12D 1.379(8) . ?
C11D H11G 0.9500 . ?
C12D C13D 1.387(7) . ?
C12D H12G 0.9500 . ?
C14H C2H 1.382(9) . ?
C14H C6H 1.395(10) . ?
C14H C13H 1.467(9) . ?
C2H C3H 1.384(10) . ?
C2H H2HA 0.9500 . ?
C3H C4H 1.409(11) . ?
C3H H3HA 0.9500 . ?
C4H C5H 1.390(11) . ?
C5H C6H 1.388(10) . ?
C5H H5HA 0.9500 . ?
C6H C7H 1.505(10) . ?
C7H C8H 1.506(9) . ?
C7H H7HA 0.9900 . ?
C7H H7HB 0.9900 . ?
C8H C9H 1.374(10) . ?
C8H C13H 1.399(10) . ?
C9H C10H 1.380(11) . ?
C9H H9HA 0.9500 . ?
C10H C11H 1.386(11) . ?
C10H H10H 0.9500 . ?
C11H C12H 1.388(11) . ?
C11H H11H 0.9500 . ?
C12H C13H 1.382(9) . ?
C12H H12H 0.9500 . ?
C15D C20D 1.390(6) . ?
C15D C16D 1.403(5) . ?
C16D C17D 1.400(6) . ?
C16D C21D 1.487(6) . ?
C17D C18D 1.378(6) . ?
C17D H17D 0.9500 . ?
C18D C19D 1.370(6) . ?
C18D H18D 0.9500 . ?
C19D C20D 1.379(6) . ?
C19D H19D 0.9500 . ?
C20D H20D 0.9500 . ?
C21D C22D 1.382(6) . ?
C21D C26D 1.402(5) . ?
C22D C23D 1.386(6) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.392(6) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.378(6) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.390(6) . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
C28 Cl3 1.334(15) 2_567 ?
C28 C28 1.50(3) 2_567 ?
C28 Cl4 1.517(16) 2_567 ?
C28 Cl4 1.746(13) . ?
C28 Cl3 1.802(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.7611 . ?
C28 H28D 1.1944 . ?
Cl3 Cl4 0.941(9) 2_567 ?
Cl3 C28 1.334(15) 2_567 ?
Cl3 H28C 1.1195 . ?
Cl4 Cl3 0.941(9) 2_567 ?
Cl4 C28 1.517(16) 2_567 ?
Cl4 H28C 1.7710 . ?
C28' C28' 1.63(11) 2_567 ?
C28' Cl3' 1.752(15) . ?
C28' Cl4' 1.756(15) . ?
C28' H28A 0.9996 . ?
C28' H28C 0.9601 . ?
C28' H28D 0.9599 . ?
Cl3' H28B 1.2784 . ?
C27A Cl2A 1.758(14) . ?
C27A Cl1A 1.763(14) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27B Cl1B 1.808(9) . ?
C27B Cl2B 1.811(9) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27C Cl1C 1.731(13) . ?
C27C Cl2C 1.734(13) . ?
C27C H27E 0.9900 . ?
C27C H27F 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
C1B C1A C15A 122.8(3) . . ?
C1B C1A C4E 128.5(10) . . ?
C15A C1A C4E 108.7(10) . . ?
C1B C1A C4A 118.6(6) . . ?
C15A C1A C4A 118.0(6) . . ?
C4E C1A C4A 12.8(8) . . ?
C2A C14A C6A 120.1(5) . . ?
C2A C14A C13A 131.1(5) . . ?
C6A C14A C13A 108.7(4) . . ?
C14A C2A C3A 119.1(6) . . ?
C14A C2A H2AA 120.4 . . ?
C3A C2A H2AA 120.4 . . ?
C2A C3A C4A 122.0(6) . . ?
C2A C3A H3AA 119.0 . . ?
C4A C3A H3AA 119.0 . . ?
C3A C4A C5A 118.7(7) . . ?
C3A C4A C1A 122.2(6) . . ?
C5A C4A C1A 119.1(6) . . ?
C6A C5A C4A 119.0(6) . . ?
C6A C5A H5AA 120.5 . . ?
C4A C5A H5AA 120.5 . . ?
C14A C6A C5A 121.1(5) . . ?
C14A C6A C7A 110.2(4) . . ?
C5A C6A C7A 128.7(6) . . ?
C8A C7A C6A 102.2(5) . . ?
C8A C7A H7AA 111.3 . . ?
C6A C7A H7AA 111.3 . . ?
C8A C7A H7AB 111.3 . . ?
C6A C7A H7AB 111.3 . . ?
H7AA C7A H7AB 109.2 . . ?
C9A C8A C13A 119.6(6) . . ?
C9A C8A C7A 129.6(6) . . ?
C13A C8A C7A 110.8(5) . . ?
C8A C9A C10A 118.7(7) . . ?
C8A C9A H9AA 120.7 . . ?
C10A C9A H9AA 120.7 . . ?
C11A C10A C9A 121.6(8) . . ?
C11A C10A H10A 119.2 . . ?
C9A C10A H10A 119.2 . . ?
C10A C11A C12A 119.6(8) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
C11A C12A C13A 118.7(7) . . ?
C11A C12A H12A 120.7 . . ?
C13A C12A H12A 120.7 . . ?
C8A C13A C12A 121.9(5) . . ?
C8A C13A C14A 108.1(5) . . ?
C12A C13A C14A 130.0(6) . . ?
C2E C14E C6E 122.1(8) . . ?
C2E C14E C13E 129.7(8) . . ?
C6E C14E C13E 108.2(6) . . ?
C14E C2E C3E 118.2(10) . . ?
C14E C2E H2EA 120.9 . . ?
C3E C2E H2EA 120.9 . . ?
C2E C3E C4E 120.0(11) . . ?
C2E C3E H3EA 120.0 . . ?
C4E C3E H3EA 120.0 . . ?
C5E C4E C3E 121.5(12) . . ?
C5E C4E C1A 118.0(11) . . ?
C3E C4E C1A 120.5(11) . . ?
C6E C5E C4E 117.7(10) . . ?
C6E C5E H5EA 121.2 . . ?
C4E C5E H5EA 121.2 . . ?
C14E C6E C5E 120.5(9) . . ?
C14E C6E C7E 110.9(7) . . ?
C5E C6E C7E 128.6(9) . . ?
C6E C7E C8E 101.9(7) . . ?
C6E C7E H7EA 111.4 . . ?
C8E C7E H7EA 111.4 . . ?
C6E C7E H7EB 111.4 . . ?
C8E C7E H7EB 111.4 . . ?
H7EA C7E H7EB 109.2 . . ?
C9E C8E C13E 119.0(10) . . ?
C9E C8E C7E 130.0(9) . . ?
C13E C8E C7E 110.9(7) . . ?
C8E C9E C10E 118.8(12) . . ?
C8E C9E H9EA 120.6 . . ?
C10E C9E H9EA 120.6 . . ?
C11E C10E C9E 121.3(13) . . ?
C11E C10E H10B 119.3 . . ?
C9E C10E H10B 119.3 . . ?
C12E C11E C10E 119.9(12) . . ?
C12E C11E H11B 120.1 . . ?
C10E C11E H11B 120.1 . . ?
C11E C12E C13E 118.2(11) . . ?
C11E C12E H12B 120.9 . . ?
C13E C12E H12B 120.9 . . ?
C12E C13E C8E 122.7(9) . . ?
C12E C13E C14E 129.0(8) . . ?
C8E C13E C14E 108.1(6) . . ?
C16A C15A C20A 118.3(4) . . ?
C16A C15A C1A 124.8(4) . . ?
C20A C15A C1A 116.9(4) . . ?
C17A C16A C15A 119.6(4) . . ?
C17A C16A C21A 117.0(4) . . ?
C15A C16A C21A 123.3(3) . . ?
C18A C17A C16A 121.0(4) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C19A C18A C17A 119.7(4) . . ?
C19A C18A H18A 120.2 . . ?
C17A C18A H18A 120.2 . . ?
C18A C19A C20A 120.0(4) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C15A 121.3(4) . . ?
C19A C20A H20A 119.3 . . ?
C15A C20A H20A 119.3 . . ?
C26A C21A C22A 118.6(4) . . ?
C26A C21A C16A 122.2(4) . . ?
C22A C21A C16A 119.1(4) . . ?
C21A C22A C23A 119.9(4) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.4(4) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C25A 119.8(5) . . ?
C23A C24A H24A 120.1 . . ?
C25A C24A H24A 120.1 . . ?
C24A C25A C26A 120.8(5) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A H25A 119.6 . . ?
C25A C26A C21A 120.5(4) . . ?
C25A C26A H26A 119.8 . . ?
C21A C26A H26A 119.8 . . ?
C1A C1B C4F 117.3(7) . . ?
C1A C1B C15B 124.3(3) . . ?
C4F C1B C15B 118.0(7) . . ?
C1A C1B C4B 127.4(6) . . ?
C4F C1B C4B 14.1(6) . . ?
C15B C1B C4B 108.1(6) . . ?
C2B C14B C6B 121.5(6) . . ?
C2B C14B C13B 130.2(6) . . ?
C6B C14B C13B 108.3(5) . . ?
C14B C2B C3B 118.4(7) . . ?
C14B C2B H2BA 120.8 . . ?
C3B C2B H2BA 120.8 . . ?
C2B C3B C4B 121.4(8) . . ?
C2B C3B H3BA 119.3 . . ?
C4B C3B H3BA 119.3 . . ?
C5B C4B C3B 119.5(8) . . ?
C5B C4B C1B 119.7(8) . . ?
C3B C4B C1B 120.8(7) . . ?
C6B C5B C4B 119.6(7) . . ?
C6B C5B H5BA 120.2 . . ?
C4B C5B H5BA 120.2 . . ?
C5B C6B C14B 119.6(6) . . ?
C5B C6B C7B 129.8(7) . . ?
C14B C6B C7B 110.5(5) . . ?
C6B C7B C8B 102.4(5) . . ?
C6B C7B H7BA 111.3 . . ?
C8B C7B H7BA 111.3 . . ?
C6B C7B H7BB 111.3 . . ?
C8B C7B H7BB 111.3 . . ?
H7BA C7B H7BB 109.2 . . ?
C13B C8B C9B 121.2(7) . . ?
C13B C8B C7B 110.4(6) . . ?
C9B C8B C7B 128.2(7) . . ?
C8B C9B C10B 117.2(9) . . ?
C8B C9B H9BA 121.4 . . ?
C10B C9B H9BA 121.4 . . ?
C11B C10B C9B 120.9(9) . . ?
C11B C10B H10C 119.6 . . ?
C9B C10B H10C 119.6 . . ?
C12B C11B C10B 121.4(9) . . ?
C12B C11B H11C 119.3 . . ?
C10B C11B H11C 119.3 . . ?
C13B C12B C11B 117.6(8) . . ?
C13B C12B H12C 121.2 . . ?
C11B C12B H12C 121.2 . . ?
C8B C13B C12B 121.6(6) . . ?
C8B C13B C14B 108.4(6) . . ?
C12B C13B C14B 130.0(7) . . ?
C2F C14F C6F 121.1(7) . . ?
C2F C14F C13F 130.3(6) . . ?
C6F C14F C13F 108.6(5) . . ?
C14F C2F C3F 118.6(7) . . ?
C14F C2F H2FA 120.7 . . ?
C3F C2F H2FA 120.7 . . ?
C2F C3F C4F 121.4(8) . . ?
C2F C3F H3FA 119.3 . . ?
C4F C3F H3FA 119.3 . . ?
C5F C4F C3F 118.7(9) . . ?
C5F C4F C1B 118.5(8) . . ?
C3F C4F C1B 122.5(8) . . ?
C6F C5F C4F 119.9(8) . . ?
C6F C5F H5FA 120.0 . . ?
C4F C5F H5FA 120.0 . . ?
C5F C6F C14F 120.0(7) . . ?
C5F C6F C7F 129.1(7) . . ?
C14F C6F C7F 110.9(6) . . ?
C8F C7F C6F 101.5(6) . . ?
C8F C7F H7FA 111.5 . . ?
C6F C7F H7FA 111.5 . . ?
C8F C7F H7FB 111.5 . . ?
C6F C7F H7FB 111.5 . . ?
H7FA C7F H7FB 109.3 . . ?
C9F C8F C13F 119.9(8) . . ?
C9F C8F C7F 128.7(8) . . ?
C13F C8F C7F 111.3(6) . . ?
C8F C9F C10F 119.0(10) . . ?
C8F C9F H9FA 120.5 . . ?
C10F C9F H9FA 120.5 . . ?
C9F C10F C11F 121.0(10) . . ?
C9F C10F H10D 119.5 . . ?
C11F C10F H10D 119.5 . . ?
C10F C11F C12F 120.1(9) . . ?
C10F C11F H11D 120.0 . . ?
C12F C11F H11D 120.0 . . ?
C13F C12F C11F 118.7(9) . . ?
C13F C12F H12D 120.7 . . ?
C11F C12F H12D 120.7 . . ?
C12F C13F C8F 121.4(7) . . ?
C12F C13F C14F 130.8(7) . . ?
C8F C13F C14F 107.6(6) . . ?
C20B C15B C16B 118.8(3) . . ?
C20B C15B C1B 117.1(3) . . ?
C16B C15B C1B 124.0(3) . . ?
C15B C16B C17B 118.6(4) . . ?
C15B C16B C21B 123.3(3) . . ?
C17B C16B C21B 118.1(4) . . ?
C18B C17B C16B 121.6(4) . . ?
C18B C17B H17B 119.2 . . ?
C16B C17B H17B 119.2 . . ?
C17B C18B C19B 119.8(4) . . ?
C17B C18B H18B 120.1 . . ?
C19B C18B H18B 120.1 . . ?
C18B C19B C20B 119.5(4) . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B H19B 120.2 . . ?
C19B C20B C15B 121.7(4) . . ?
C19B C20B H20B 119.2 . . ?
C15B C20B H20B 119.2 . . ?
C26B C21B C22B 119.3(4) . . ?
C26B C21B C16B 122.1(4) . . ?
C22B C21B C16B 118.5(4) . . ?
C23B C22B C21B 119.8(5) . . ?
C23B C22B H22B 120.1 . . ?
C21B C22B H22B 120.1 . . ?
C24B C23B C22B 120.4(5) . . ?
C24B C23B H23B 119.8 . . ?
C22B C23B H23B 119.8 . . ?
C23B C24B C25B 120.8(5) . . ?
C23B C24B H24B 119.6 . . ?
C25B C24B H24B 119.6 . . ?
C24B C25B C26B 119.4(5) . . ?
C24B C25B H25B 120.3 . . ?
C26B C25B H25B 120.3 . . ?
C21B C26B C25B 120.2(4) . . ?
C21B C26B H26B 119.9 . . ?
C25B C26B H26B 119.9 . . ?
C1D C1C C4C 118.4(7) . . ?
C1D C1C C15C 123.7(3) . . ?
C4C C1C C15C 117.5(8) . . ?
C1D C1C C4G 127.0(7) . . ?
C4C C1C C4G 13.6(6) . . ?
C15C C1C C4G 109.1(7) . . ?
C2C C14C C6C 120.7(6) . . ?
C2C C14C C13C 131.1(6) . . ?
C6C C14C C13C 108.2(5) . . ?
C3C C2C C14C 119.0(7) . . ?
C3C C2C H2CA 120.5 . . ?
C14C C2C H2CA 120.5 . . ?
C2C C3C C4C 121.3(8) . . ?
C2C C3C H3CA 119.4 . . ?
C4C C3C H3CA 119.4 . . ?
C5C C4C C3C 118.5(8) . . ?
C5C C4C C1C 118.5(8) . . ?
C3C C4C C1C 123.0(7) . . ?
C4C C5C C6C 120.5(8) . . ?
C4C C5C H5CA 119.8 . . ?
C6C C5C H5CA 119.8 . . ?
C5C C6C C14C 119.8(6) . . ?
C5C C6C C7C 129.4(6) . . ?
C14C C6C C7C 110.8(5) . . ?
C8C C7C C6C 101.1(5) . . ?
C8C C7C H7CA 111.6 . . ?
C6C C7C H7CA 111.6 . . ?
C8C C7C H7CB 111.6 . . ?
C6C C7C H7CB 111.6 . . ?
H7CA C7C H7CB 109.4 . . ?
C13C C8C C9C 120.6(7) . . ?
C13C C8C C7C 111.3(6) . . ?
C9C C8C C7C 128.1(7) . . ?
C8C C9C C10C 118.4(9) . . ?
C8C C9C H9CA 120.8 . . ?
C10C C9C H9CA 120.8 . . ?
C9C C10C C11C 121.4(10) . . ?
C9C C10C H10E 119.3 . . ?
C11C C10C H10E 119.3 . . ?
C12C C11C C10C 120.0(9) . . ?
C12C C11C H11E 120.0 . . ?
C10C C11C H11E 120.0 . . ?
C11C C12C C13C 118.1(8) . . ?
C11C C12C H12E 120.9 . . ?
C13C C12C H12E 120.9 . . ?
C8C C13C C12C 121.4(7) . . ?
C8C C13C C14C 108.5(6) . . ?
C12C C13C C14C 130.1(6) . . ?
C2G C14G C6G 121.0(6) . . ?
C2G C14G C13G 129.9(6) . . ?
C6G C14G C13G 109.1(5) . . ?
C14G C2G C3G 118.1(7) . . ?
C14G C2G H2GA 120.9 . . ?
C3G C2G H2GA 120.9 . . ?
C4G C3G C2G 121.7(8) . . ?
C4G C3G H3GA 119.2 . . ?
C2G C3G H3GA 119.2 . . ?
C3G C4G C5G 119.6(9) . . ?
C3G C4G C1C 121.0(8) . . ?
C5G C4G C1C 119.5(8) . . ?
C6G C5G C4G 118.5(8) . . ?
C6G C5G H5GA 120.7 . . ?
C4G C5G H5GA 120.7 . . ?
C14G C6G C5G 121.0(7) . . ?
C14G C6G C7G 110.0(6) . . ?
C5G C6G C7G 129.0(7) . . ?
C6G C7G C8G 102.5(5) . . ?
C6G C7G H7GA 111.3 . . ?
C8G C7G H7GA 111.3 . . ?
C6G C7G H7GB 111.3 . . ?
C8G C7G H7GB 111.3 . . ?
H7GA C7G H7GB 109.2 . . ?
C9G C8G C13G 120.2(7) . . ?
C9G C8G C7G 129.3(8) . . ?
C13G C8G C7G 110.4(6) . . ?
C8G C9G C10G 118.3(9) . . ?
C8G C9G H9GA 120.9 . . ?
C10G C9G H9GA 120.9 . . ?
C11G C10G C9G 121.4(10) . . ?
C11G C10G H10F 119.3 . . ?
C9G C10G H10F 119.3 . . ?
C12G C11G C10G 119.9(10) . . ?
C12G C11G H11F 120.1 . . ?
C10G C11G H11F 120.1 . . ?
C11G C12G C13G 118.9(8) . . ?
C11G C12G H12F 120.5 . . ?
C13G C12G H12F 120.5 . . ?
C12G C13G C8G 121.3(7) . . ?
C12G C13G C14G 130.7(7) . . ?
C8G C13G C14G 108.0(6) . . ?
C20C C15C C16C 118.8(4) . . ?
C20C C15C C1C 117.1(4) . . ?
C16C C15C C1C 124.1(4) . . ?
C17C C16C C15C 118.8(4) . . ?
C17C C16C C21C 118.2(4) . . ?
C15C C16C C21C 122.9(4) . . ?
C18C C17C C16C 121.4(4) . . ?
C18C C17C H17C 119.3 . . ?
C16C C17C H17C 119.3 . . ?
C17C C18C C19C 120.3(4) . . ?
C17C C18C H18C 119.9 . . ?
C19C C18C H18C 119.9 . . ?
C20C C19C C18C 118.9(4) . . ?
C20C C19C H19C 120.6 . . ?
C18C C19C H19C 120.6 . . ?
C19C C20C C15C 121.8(4) . . ?
C19C C20C H20C 119.1 . . ?
C15C C20C H20C 119.1 . . ?
C26C C21C C22C 117.1(4) . . ?
C26C C21C C16C 122.8(4) . . ?
C22C C21C C16C 120.0(4) . . ?
C23C C22C C21C 121.3(4) . . ?
C23C C22C H22C 119.4 . . ?
C21C C22C H22C 119.4 . . ?
C22C C23C C24C 120.6(4) . . ?
C22C C23C H23C 119.7 . . ?
C24C C23C H23C 119.7 . . ?
C23C C24C C25C 119.1(5) . . ?
C23C C24C H24C 120.5 . . ?
C25C C24C H24C 120.5 . . ?
C26C C25C C24C 120.1(4) . . ?
C26C C25C H25C 119.9 . . ?
C24C C25C H25C 119.9 . . ?
C25C C26C C21C 121.8(4) . . ?
C25C C26C H26C 119.1 . . ?
C21C C26C H26C 119.1 . . ?
C1C C1D C4D 129.4(5) . . ?
C1C C1D C15D 122.5(4) . . ?
C4D C1D C15D 108.1(5) . . ?
C1C C1D C4H 115.5(6) . . ?
C4D C1D C4H 18.2(4) . . ?
C15D C1D C4H 120.3(7) . . ?
C2D C14D C6D 120.1(5) . . ?
C2D C14D C13D 131.6(5) . . ?
C6D C14D C13D 108.2(5) . . ?
C3D C2D C14D 119.4(6) . . ?
C3D C2D H2DA 120.3 . . ?
C14D C2D H2DA 120.3 . . ?
C2D C3D C4D 121.8(6) . . ?
C2D C3D H3DA 119.1 . . ?
C4D C3D H3DA 119.1 . . ?
C5D C4D C3D 118.2(7) . . ?
C5D C4D C1D 118.8(6) . . ?
C3D C4D C1D 122.8(6) . . ?
C6D C5D C4D 120.6(6) . . ?
C6D C5D H5DA 119.7 . . ?
C4D C5D H5DA 119.7 . . ?
C5D C6D C14D 119.9(6) . . ?
C5D C6D C7D 129.6(5) . . ?
C14D C6D C7D 110.6(5) . . ?
C6D C7D C8D 102.5(4) . . ?
C6D C7D H7DA 111.3 . . ?
C8D C7D H7DA 111.3 . . ?
C6D C7D H7DB 111.3 . . ?
C8D C7D H7DB 111.3 . . ?
H7DA C7D H7DB 109.2 . . ?
C9D C8D C13D 120.2(6) . . ?
C9D C8D C7D 129.7(6) . . ?
C13D C8D C7D 110.0(5) . . ?
C10D C9D C8D 119.1(7) . . ?
C10D C9D H9DA 120.4 . . ?
C8D C9D H9DA 120.4 . . ?
C9D C10D C11D 120.6(7) . . ?
C9D C10D H10G 119.7 . . ?
C11D C10D H10G 119.7 . . ?
C12D C11D C10D 120.5(7) . . ?
C12D C11D H11G 119.7 . . ?
C10D C11D H11G 119.7 . . ?
C11D C12D C13D 119.6(7) . . ?
C11D C12D H12G 120.2 . . ?
C13D C12D H12G 120.2 . . ?
C12D C13D C8D 119.9(6) . . ?
C12D C13D C14D 131.4(6) . . ?
C8D C13D C14D 108.7(5) . . ?
C2H C14H C6H 120.9(8) . . ?
C2H C14H C13H 130.5(7) . . ?
C6H C14H C13H 108.4(6) . . ?
C14H C2H C3H 118.9(8) . . ?
C14H C2H H2HA 120.5 . . ?
C3H C2H H2HA 120.5 . . ?
C2H C3H C4H 121.1(10) . . ?
C2H C3H H3HA 119.5 . . ?
C4H C3H H3HA 119.5 . . ?
C5H C4H C3H 118.9(10) . . ?
C5H C4H C1D 115.5(9) . . ?
C3H C4H C1D 125.2(8) . . ?
C6H C5H C4H 120.1(10) . . ?
C6H C5H H5HA 120.0 . . ?
C4H C5H H5HA 120.0 . . ?
C5H C6H C14H 119.9(8) . . ?
C5H C6H C7H 129.7(8) . . ?
C14H C6H C7H 110.3(6) . . ?
C6H C7H C8H 102.5(6) . . ?
C6H C7H H7HA 111.3 . . ?
C8H C7H H7HA 111.3 . . ?
C6H C7H H7HB 111.3 . . ?
C8H C7H H7HB 111.3 . . ?
H7HA C7H H7HB 109.2 . . ?
C9H C8H C13H 119.2(9) . . ?
C9H C8H C7H 130.5(9) . . ?
C13H C8H C7H 110.2(7) . . ?
C8H C9H C10H 120.4(11) . . ?
C8H C9H H9HA 119.8 . . ?
C10H C9H H9HA 119.8 . . ?
C9H C10H C11H 120.2(11) . . ?
C9H C10H H10H 119.9 . . ?
C11H C10H H10H 119.9 . . ?
C10H C11H C12H 120.2(11) . . ?
C10H C11H H11H 119.9 . . ?
C12H C11H H11H 119.9 . . ?
C13H C12H C11H 119.0(10) . . ?
C13H C12H H12H 120.5 . . ?
C11H C12H H12H 120.5 . . ?
C12H C13H C8H 120.9(8) . . ?
C12H C13H C14H 130.7(8) . . ?
C8H C13H C14H 108.3(6) . . ?
C20D C15D C16D 118.9(4) . . ?
C20D C15D C1D 117.1(4) . . ?
C16D C15D C1D 124.0(4) . . ?
C17D C16D C15D 118.6(4) . . ?
C17D C16D C21D 117.7(4) . . ?
C15D C16D C21D 123.7(4) . . ?
C18D C17D C16D 121.3(4) . . ?
C18D C17D H17D 119.4 . . ?
C16D C17D H17D 119.4 . . ?
C19D C18D C17D 119.8(4) . . ?
C19D C18D H18D 120.1 . . ?
C17D C18D H18D 120.1 . . ?
C18D C19D C20D 120.1(4) . . ?
C18D C19D H19D 120.0 . . ?
C20D C19D H19D 120.0 . . ?
C19D C20D C15D 121.3(4) . . ?
C19D C20D H20D 119.3 . . ?
C15D C20D H20D 119.3 . . ?
C22D C21D C26D 118.5(4) . . ?
C22D C21D C16D 120.0(4) . . ?
C26D C21D C16D 121.4(4) . . ?
C21D C22D C23D 121.3(4) . . ?
C21D C22D H22D 119.3 . . ?
C23D C22D H22D 119.3 . . ?
C22D C23D C24D 119.8(4) . . ?
C22D C23D H23D 120.1 . . ?
C24D C23D H23D 120.1 . . ?
C25D C24D C23D 119.7(4) . . ?
C25D C24D H24D 120.2 . . ?
C23D C24D H24D 120.2 . . ?
C24D C25D C26D 120.5(4) . . ?
C24D C25D H25D 119.8 . . ?
C26D C25D H25D 119.8 . . ?
C25D C26D C21D 120.3(4) . . ?
C25D C26D H26D 119.9 . . ?
C21D C26D H26D 119.9 . . ?
Cl3 C28 C28 78.8(12) 2_567 2_567 ?
Cl3 C28 Cl4 141.5(19) 2_567 2_567 ?
C28 C28 Cl4 70.8(11) 2_567 2_567 ?
Cl3 C28 Cl4 32.2(5) 2_567 . ?
C28 C28 Cl4 55.1(8) 2_567 . ?
Cl4 C28 Cl4 125.9(11) 2_567 . ?
Cl3 C28 Cl3 125.4(12) 2_567 . ?
C28 C28 Cl3 46.6(8) 2_567 . ?
Cl4 C28 Cl3 31.5(4) 2_567 . ?
Cl4 C28 Cl3 98.7(8) . . ?
Cl3 C28 H28A 109.3 2_567 . ?
C28 C28 H28A 134.9 2_567 . ?
Cl4 C28 H28A 108.9 2_567 . ?
Cl4 C28 H28A 108.9 . . ?
Cl3 C28 H28A 110.0 . . ?
Cl3 C28 H28B 81.9 2_567 . ?
C28 C28 H28B 115.5 2_567 . ?
Cl4 C28 H28B 90.2 2_567 . ?
Cl4 C28 H28B 111.5 . . ?
Cl3 C28 H28B 117.5 . . ?
H28A C28 H28B 109.6 . . ?
Cl3 C28 H28C 105.1 2_567 . ?
C28 C28 H28C 26.3 2_567 . ?
Cl4 C28 H28C 47.8 2_567 . ?
Cl4 C28 H28C 79.4 . . ?
Cl3 C28 H28C 20.3 . . ?
H28A C28 H28C 122.4 . . ?
H28B C28 H28C 120.0 . . ?
Cl3 C28 H28D 96.9 2_567 . ?
C28 C28 H28D 108.1 2_567 . ?
Cl4 C28 H28D 114.5 2_567 . ?
Cl4 C28 H28D 84.7 . . ?
Cl3 C28 H28D 99.8 . . ?
H28A C28 H28D 28.7 . . ?
H28B C28 H28D 135.0 . . ?
H28C C28 H28D 103.9 . . ?
Cl4 Cl3 C28 98.8(11) 2_567 2_567 ?
Cl4 Cl3 C28 57.3(8) 2_567 . ?
C28 Cl3 C28 54.6(12) 2_567 . ?
Cl4 Cl3 H28C 67.4 2_567 . ?
C28 Cl3 H28C 41.0 2_567 . ?
C28 Cl3 H28C 13.6 . . ?
Cl3 Cl4 C28 91.2(10) 2_567 2_567 ?
Cl3 Cl4 C28 49.0(9) 2_567 . ?
C28 Cl4 C28 54.1(11) 2_567 . ?
Cl3 Cl4 H28C 70.1 2_567 . ?
C28 Cl4 H28C 29.9 2_567 . ?
C28 Cl4 H28C 25.0 . . ?
C28' C28' Cl3' 114(4) 2_567 . ?
C28' C28' Cl4' 85(2) 2_567 . ?
Cl3' C28' Cl4' 105.6(12) . . ?
C28' C28' H28A 120.6 2_567 . ?
Cl3' C28' H28A 84.4 . . ?
Cl4' C28' H28A 146.5 . . ?
C28' C28' H28B 77.1 2_567 . ?
Cl3' C28' H28B 46.2 . . ?
Cl4' C28' H28B 130.0 . . ?
H28A C28' H28B 80.0 . . ?
C28' C28' H28C 20.3 2_567 . ?
Cl3' C28' H28C 120.8 . . ?
Cl4' C28' H28C 100.9 . . ?
H28A C28' H28C 100.9 . . ?
H28B C28' H28C 76.3 . . ?
C28' C28' H28D 127.6 2_567 . ?
Cl3' C28' H28D 107.1 . . ?
Cl4' C28' H28D 113.6 . . ?
H28A C28' H28D 34.4 . . ?
H28B C28' H28D 114.4 . . ?
H28C C28' H28D 108.9 . . ?
C28' Cl3' H28B 52.0 . . ?
Cl2A C27A Cl1A 105.4(11) . . ?
Cl2A C27A H27A 110.7 . . ?
Cl1A C27A H27A 110.7 . . ?
Cl2A C27A H27B 110.7 . . ?
Cl1A C27A H27B 110.7 . . ?
H27A C27A H27B 108.8 . . ?
Cl1B C27B Cl2B 105.1(5) . . ?
Cl1B C27B H27C 110.7 . . ?
Cl2B C27B H27C 110.7 . . ?
Cl1B C27B H27D 110.7 . . ?
Cl2B C27B H27D 110.7 . . ?
H27C C27B H27D 108.8 . . ?
Cl1C C27C Cl2C 113.7(10) . . ?
Cl1C C27C H27E 108.8 . . ?
Cl2C C27C H27E 108.8 . . ?
Cl1C C27C H27F 108.8 . . ?
Cl2C C27C H27F 108.8 . . ?
H27E C27C H27F 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        25.43
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_150508_zyy_38_2nd
_database_code_depnum_ccdc_archive 'CCDC 1446463'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;
_audit_creation_date             2015-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C58 H38'
_chemical_formula_sum            'C58 H38'
_chemical_formula_weight         734.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   7.7741(4)
_cell_length_b                   11.8714(8)
_cell_length_c                   21.2066(13)
_cell_angle_alpha                84.073(5)
_cell_angle_beta                 82.043(5)
_cell_angle_gamma                86.516(5)
_cell_volume                     1925.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3398
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4870
_cell_measurement_theta_min      3.2233
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12240
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.23
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0540969000
_diffrn_orient_matrix_UB_12      -0.0438414000
_diffrn_orient_matrix_UB_13      0.0132911000
_diffrn_orient_matrix_UB_21      0.0224647000
_diffrn_orient_matrix_UB_22      0.0370499000
_diffrn_orient_matrix_UB_23      0.0214314000
_diffrn_orient_matrix_UB_31      -0.0712381000
_diffrn_orient_matrix_UB_32      -0.0179355000
_diffrn_orient_matrix_UB_33      0.0226981000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4972
_reflns_number_total             7048
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7048
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.040
_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)+(0.0531P)²+0.0926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1212
_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
2.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15),
 C16(H16), C20(H20), C21(H21), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
;
_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 1.0493(2) 1.13832(15) 0.00780(8) 0.0388(4) Uani 1 d . . .
C2 C 0.9762(2) 1.19061(16) -0.04475(9) 0.0494(5) Uani 1 d . . .
H2 H 1.0454 1.2014 -0.0841 0.059 Uiso 1 calc . . R
C3 C 0.8041(2) 1.22653(17) -0.03964(9) 0.0544(5) Uani 1 d . . .
H3 H 0.7585 1.2624 -0.0752 0.065 Uiso 1 calc . . R
C4 C 0.6985(2) 1.20959(16) 0.01803(9) 0.0488(5) Uani 1 d . . .
H4 H 0.5822 1.2347 0.0210 0.059 Uiso 1 calc . . R
C5 C 0.76320(19) 1.15554(14) 0.07191(8) 0.0378(4) Uani 1 d . . .
C6 C 0.94098(19) 1.11972(13) 0.06749(7) 0.0332(4) Uani 1 d . . .
C7 C 1.2284(2) 1.10285(16) 0.00427(9) 0.0458(5) Uani 1 d . . .
H7 H 1.3000 1.1137 -0.0346 0.055 Uiso 1 calc . . R
C8 C 1.2958(2) 1.05427(16) 0.05566(9) 0.0442(4) Uani 1 d . . .
H8 H 1.4136 1.0330 0.0518 0.053 Uiso 1 calc . . R
C9 C 1.19117(18) 1.03409(14) 0.11646(8) 0.0355(4) Uani 1 d . . .
C10 C 1.01165(18) 1.06607(13) 0.12212(7) 0.0312(4) Uani 1 d . . .
C11 C 0.90284(17) 1.04306(13) 0.18190(7) 0.0307(4) Uani 1 d . . .
C12 C 0.72216(19) 1.07814(15) 0.18298(8) 0.0379(4) Uani 1 d . . .
H12 H 0.6468 1.0627 0.2205 0.045 Uiso 1 calc . . R
C13 C 0.6582(2) 1.13228(16) 0.13188(8) 0.0411(4) Uani 1 d . . .
H13 H 0.5411 1.1554 0.1358 0.049 Uiso 1 calc . . R
C14 C 0.97673(18) 0.99082(13) 0.23510(7) 0.0318(4) Uani 1 d . . .
C15 C 1.15434(19) 0.96389(15) 0.22782(8) 0.0398(4) Uani 1 d . . .
H15 H 1.2044 0.9311 0.2631 0.048 Uiso 1 calc . . R
C16 C 1.25878(19) 0.98404(15) 0.17030(8) 0.0417(4) Uani 1 d . . .
H16 H 1.3768 0.9637 0.1675 0.050 Uiso 1 calc . . R
C17 C 0.87063(19) 0.96139(14) 0.30061(7) 0.0331(4) Uani 1 d . . .
H17 H 0.7493 0.9850 0.2967 0.040 Uiso 1 calc . . R
C18 C 0.87707(19) 0.83105(14) 0.31826(7) 0.0333(4) Uani 1 d . . .
H18 H 0.9992 0.8069 0.3201 0.040 Uiso 1 calc . . R
C19 C 0.81586(18) 0.77042(14) 0.26556(7) 0.0328(4) Uani 1 d . . .
C20 C 0.64666(19) 0.79269(15) 0.25199(9) 0.0422(4) Uani 1 d . . .
H20 H 0.5745 0.8429 0.2757 0.051 Uiso 1 calc . . R
C21 C 0.5819(2) 0.74338(15) 0.20489(9) 0.0439(4) Uani 1 d . . .
H21 H 0.4691 0.7629 0.1964 0.053 Uiso 1 calc . . R
C22 C 0.68263(19) 0.66475(14) 0.16968(8) 0.0363(4) Uani 1 d . . .
C23 C 0.85358(18) 0.63673(14) 0.18346(7) 0.0314(4) Uani 1 d . . .
C24 C 0.92311(17) 0.69190(13) 0.23046(7) 0.0300(4) Uani 1 d . . .
C25 C 1.10069(18) 0.66204(14) 0.23932(7) 0.0355(4) Uani 1 d . . .
H25 H 1.1509 0.6985 0.2685 0.043 Uiso 1 calc . . R
C26 C 1.19667(19) 0.58355(15) 0.20712(8) 0.0380(4) Uani 1 d . . .
H26 H 1.3105 0.5667 0.2151 0.046 Uiso 1 calc . . R
C27 C 1.12956(19) 0.52500(14) 0.16087(7) 0.0355(4) Uani 1 d . . .
C28 C 0.95679(19) 0.55409(14) 0.14882(7) 0.0332(4) Uani 1 d . . .
C29 C 0.8880(2) 0.49969(15) 0.10183(8) 0.0394(4) Uani 1 d . . .
C30 C 0.7166(2) 0.53303(17) 0.08828(9) 0.0480(5) Uani 1 d . . .
H30 H 0.6712 0.4997 0.0568 0.058 Uiso 1 calc . . R
C31 C 0.6196(2) 0.61183(17) 0.12025(8) 0.0457(5) Uani 1 d . . .
H31 H 0.5087 0.6325 0.1100 0.055 Uiso 1 calc . . R
C32 C 0.9903(2) 0.41708(16) 0.07025(9) 0.0502(5) Uani 1 d . . .
H32 H 0.9448 0.3801 0.0401 0.060 Uiso 1 calc . . R
C33 C 1.1569(2) 0.38918(17) 0.08268(9) 0.0533(5) Uani 1 d . . .
H33 H 1.2228 0.3336 0.0611 0.064 Uiso 1 calc . . R
C34 C 1.2268(2) 0.44278(16) 0.12681(9) 0.0470(5) Uani 1 d . . .
H34 H 1.3407 0.4241 0.1342 0.056 Uiso 1 calc . . R
C35 C 0.77569(19) 0.79224(14) 0.38335(8) 0.0349(4) Uani 1 d . . .
C36 C 0.6242(2) 0.85019(16) 0.40759(9) 0.0471(5) Uani 1 d . . .
H36 H 0.5871 0.9161 0.3846 0.057 Uiso 1 calc . . R
C37 C 0.5269(2) 0.81305(18) 0.46471(9) 0.0548(5) Uani 1 d . . .
H37 H 0.4277 0.8547 0.4802 0.066 Uiso 1 calc . . R
C38 C 0.5767(2) 0.71535(19) 0.49831(9) 0.0551(5) Uani 1 d . . .
H38 H 0.5105 0.6892 0.5364 0.066 Uiso 1 calc . . R
C39 C 0.7253(2) 0.65576(17) 0.47557(8) 0.0503(5) Uani 1 d . . .
H39 H 0.7580 0.5885 0.4984 0.060 Uiso 1 calc . . R
C40 C 0.8284(2) 0.69351(14) 0.41915(8) 0.0375(4) Uani 1 d . . .
C41 C 0.9918(2) 0.62530(15) 0.40063(8) 0.0396(4) Uani 1 d . . .
C42 C 1.1533(2) 0.66325(17) 0.40767(9) 0.0503(5) Uani 1 d . . .
H42 H 1.1596 0.7324 0.4241 0.060 Uiso 1 calc . . R
C43 C 1.3037(2) 0.60022(19) 0.39078(10) 0.0580(5) Uani 1 d . . .
H43 H 1.4107 0.6276 0.3949 0.070 Uiso 1 calc . . R
C44 C 1.2964(3) 0.49696(18) 0.36779(9) 0.0579(5) Uani 1 d . . .
H44 H 1.3983 0.4544 0.3562 0.069 Uiso 1 calc . . R
C45 C 1.1386(3) 0.45690(17) 0.36203(9) 0.0582(5) Uani 1 d . . .
H45 H 1.1333 0.3864 0.3470 0.070 Uiso 1 calc . . R
C46 C 0.9869(2) 0.52032(16) 0.37832(9) 0.0510(5) Uani 1 d . . .
H46 H 0.8804 0.4921 0.3742 0.061 Uiso 1 calc . . R
C47 C 0.9274(2) 1.02865(14) 0.35146(7) 0.0364(4) Uani 1 d . . .
C48 C 1.0611(2) 0.98686(17) 0.38600(8) 0.0478(5) Uani 1 d . . .
H48 H 1.1138 0.9161 0.3787 0.057 Uiso 1 calc . . R
C49 C 1.1179(3) 1.0471(2) 0.43075(9) 0.0574(5) Uani 1 d . . .
H49 H 1.2076 1.0169 0.4530 0.069 Uiso 1 calc . . R
C50 C 1.0426(3) 1.1511(2) 0.44237(10) 0.0630(6) Uani 1 d . . .
H50 H 1.0804 1.1919 0.4726 0.076 Uiso 1 calc . . R
C51 C 0.9104(3) 1.19481(18) 0.40893(9) 0.0578(5) Uani 1 d . . .
H51 H 0.8591 1.2656 0.4171 0.069 Uiso 1 calc . . R
C52 C 0.8508(2) 1.13588(15) 0.36292(8) 0.0431(4) Uani 1 d . . .
C53 C 0.7105(2) 1.19097(15) 0.32771(8) 0.0452(4) Uani 1 d . . .
C54 C 0.5397(2) 1.15938(16) 0.34195(9) 0.0524(5) Uani 1 d . . .
H54 H 0.5113 1.1031 0.3750 0.063 Uiso 1 calc . . R
C55 C 0.4114(3) 1.20922(19) 0.30841(10) 0.0642(6) Uani 1 d . . .
H55 H 0.2984 1.1850 0.3180 0.077 Uiso 1 calc . . R
C56 C 0.4499(3) 1.2943(2) 0.26098(11) 0.0732(7) Uani 1 d . . .
H56 H 0.3633 1.3279 0.2381 0.088 Uiso 1 calc . . R
C57 C 0.6163(3) 1.3301(2) 0.24718(11) 0.0750(7) Uani 1 d . . .
H57 H 0.6419 1.3892 0.2155 0.090 Uiso 1 calc . . R
C58 C 0.7464(3) 1.27900(18) 0.27992(10) 0.0626(6) Uani 1 d . . .
H58 H 0.8591 1.3036 0.2699 0.075 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.393(2) . ?
C1 C6 1.425(2) . ?
C1 C7 1.424(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(2) . ?
C5 C6 1.414(2) . ?
C5 C13 1.424(2) . ?
C6 C10 1.425(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.336(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.432(2) . ?
C9 C10 1.416(2) . ?
C9 C16 1.386(2) . ?
C10 C11 1.434(2) . ?
C11 C12 1.438(2) . ?
C11 C14 1.407(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.342(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(2) . ?
C14 C17 1.533(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9800 . ?
C17 C18 1.553(2) . ?
C17 C47 1.532(2) . ?
C18 H18 0.9800 . ?
C18 C19 1.532(2) . ?
C18 C35 1.533(2) . ?
C19 C20 1.389(2) . ?
C19 C24 1.413(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(2) . ?
C22 C23 1.413(2) . ?
C22 C31 1.432(2) . ?
C23 C24 1.429(2) . ?
C23 C28 1.427(2) . ?
C24 C25 1.437(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.341(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.430(2) . ?
C27 C28 1.417(2) . ?
C27 C34 1.397(2) . ?
C28 C29 1.421(2) . ?
C29 C30 1.426(2) . ?
C29 C32 1.391(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.344(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.372(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(2) . ?
C35 C40 1.401(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.361(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.373(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.394(2) . ?
C40 C41 1.493(2) . ?
C41 C42 1.391(2) . ?
C41 C46 1.382(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.368(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.391(2) . ?
C47 C52 1.402(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.379(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.364(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.375(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.401(2) . ?
C52 C53 1.488(3) . ?
C53 C54 1.386(2) . ?
C53 C58 1.391(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.374(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.366(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.370(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.380(3) . ?
C58 H58 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.80(15) . . ?
C2 C1 C7 122.57(15) . . ?
C7 C1 C6 118.63(15) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.38(16) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.23(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.04(17) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.25(15) . . ?
C4 C5 C13 123.20(15) . . ?
C6 C5 C13 117.54(15) . . ?
C1 C6 C10 120.19(14) . . ?
C5 C6 C1 119.28(15) . . ?
C5 C6 C10 120.52(14) . . ?
C1 C7 H7 119.3 . . ?
C8 C7 C1 121.34(15) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.70(15) . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 119.07(15) . . ?
C16 C9 C8 122.51(14) . . ?
C16 C9 C10 118.42(14) . . ?
C6 C10 C11 120.79(13) . . ?
C9 C10 C6 119.05(13) . . ?
C9 C10 C11 120.15(14) . . ?
C10 C11 C12 116.19(14) . . ?
C14 C11 C10 119.44(13) . . ?
C14 C11 C12 124.37(13) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.52(14) . . ?
C13 C12 H12 118.7 . . ?
C5 C13 H13 118.8 . . ?
C12 C13 C5 122.36(15) . . ?
C12 C13 H13 118.8 . . ?
C11 C14 C17 123.21(13) . . ?
C15 C14 C11 118.42(14) . . ?
C15 C14 C17 118.37(14) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.36(16) . . ?
C16 C15 H15 118.8 . . ?
C9 C16 H16 119.4 . . ?
C15 C16 C9 121.17(14) . . ?
C15 C16 H16 119.4 . . ?
C14 C17 H17 107.1 . . ?
C14 C17 C18 110.32(12) . . ?
C18 C17 H17 107.1 . . ?
C47 C17 C14 111.03(12) . . ?
C47 C17 H17 107.1 . . ?
C47 C17 C18 113.79(13) . . ?
C17 C18 H18 107.1 . . ?
C19 C18 C17 110.47(13) . . ?
C19 C18 H18 107.1 . . ?
C19 C18 C35 110.08(12) . . ?
C35 C18 C17 114.64(13) . . ?
C35 C18 H18 107.1 . . ?
C20 C19 C18 118.65(13) . . ?
C20 C19 C24 118.33(14) . . ?
C24 C19 C18 123.02(13) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.48(15) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.98(15) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 118.35(14) . . ?
C21 C22 C31 122.49(14) . . ?
C23 C22 C31 119.16(15) . . ?
C22 C23 C24 120.51(14) . . ?
C22 C23 C28 118.93(13) . . ?
C28 C23 C24 120.55(13) . . ?
C19 C24 C23 119.25(13) . . ?
C19 C24 C25 123.96(13) . . ?
C23 C24 C25 116.79(13) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.44(14) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.07(14) . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 117.68(14) . . ?
C34 C27 C26 123.14(15) . . ?
C34 C27 C28 119.17(15) . . ?
C27 C28 C23 120.42(14) . . ?
C27 C28 C29 119.02(14) . . ?
C29 C28 C23 120.57(14) . . ?
C28 C29 C30 118.48(15) . . ?
C32 C29 C28 119.13(15) . . ?
C32 C29 C30 122.38(15) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.16(15) . . ?
C31 C30 H30 119.4 . . ?
C22 C31 H31 119.2 . . ?
C30 C31 C22 121.62(15) . . ?
C30 C31 H31 119.2 . . ?
C29 C32 H32 119.4 . . ?
C33 C32 C29 121.24(16) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.40(17) . . ?
C34 C33 H33 119.8 . . ?
C27 C34 H34 119.5 . . ?
C33 C34 C27 121.01(16) . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C18 121.50(15) . . ?
C36 C35 C40 117.55(15) . . ?
C40 C35 C18 120.88(14) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.12(18) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.89(17) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.47(17) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.62(19) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C41 123.58(14) . . ?
C39 C40 C35 119.30(16) . . ?
C39 C40 C41 117.13(16) . . ?
C42 C41 C40 121.09(16) . . ?
C46 C41 C40 120.94(15) . . ?
C46 C41 C42 117.92(16) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.05(18) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.18(19) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.63(18) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.50(19) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.68(18) . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C17 120.90(15) . . ?
C48 C47 C52 117.98(15) . . ?
C52 C47 C17 121.08(15) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 122.03(19) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.10(19) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.26(18) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 119.0 . . ?
C50 C51 C52 121.9(2) . . ?
C52 C51 H51 119.0 . . ?
C47 C52 C53 122.98(15) . . ?
C51 C52 C47 118.71(18) . . ?
C51 C52 C53 118.30(17) . . ?
C54 C53 C52 121.94(17) . . ?
C54 C53 C58 117.48(19) . . ?
C58 C53 C52 120.57(17) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.6(2) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(2) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(2) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.4(2) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.7 . . ?
C57 C58 C53 120.6(2) . . ?
C57 C58 H58 119.7 . . ?

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 -1.1(3) . . . . ?
C1 C6 C10 C9 1.4(2) . . . . ?
C1 C6 C10 C11 -177.70(14) . . . . ?
C1 C7 C8 C9 0.9(3) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
C2 C1 C6 C10 179.78(15) . . . . ?
C2 C1 C7 C8 179.07(17) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C3 C4 C5 C13 -177.60(17) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
C4 C5 C6 C10 178.83(15) . . . . ?
C4 C5 C13 C12 178.69(17) . . . . ?
C5 C6 C10 C9 -178.27(14) . . . . ?
C5 C6 C10 C11 2.6(2) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
C6 C1 C7 C8 -0.8(3) . . . . ?
C6 C5 C13 C12 -0.2(2) . . . . ?
C6 C10 C11 C12 -0.6(2) . . . . ?
C6 C10 C11 C14 -179.49(14) . . . . ?
C7 C1 C2 C3 -178.35(17) . . . . ?
C7 C1 C6 C5 179.35(15) . . . . ?
C7 C1 C6 C10 -0.3(2) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C7 C8 C9 C16 -179.86(17) . . . . ?
C8 C9 C10 C6 -1.4(2) . . . . ?
C8 C9 C10 C11 177.74(14) . . . . ?
C8 C9 C16 C15 -178.82(16) . . . . ?
C9 C10 C11 C12 -179.72(14) . . . . ?
C9 C10 C11 C14 1.4(2) . . . . ?
C10 C9 C16 C15 1.1(2) . . . . ?
C10 C11 C12 C13 -1.8(2) . . . . ?
C10 C11 C14 C15 0.4(2) . . . . ?
C10 C11 C14 C17 -179.11(14) . . . . ?
C11 C12 C13 C5 2.3(3) . . . . ?
C11 C14 C15 C16 -1.6(2) . . . . ?
C11 C14 C17 C18 116.77(16) . . . . ?
C11 C14 C17 C47 -116.12(16) . . . . ?
C12 C11 C14 C15 -178.34(15) . . . . ?
C12 C11 C14 C17 2.1(2) . . . . ?
C13 C5 C6 C1 178.12(15) . . . . ?
C13 C5 C6 C10 -2.2(2) . . . . ?
C14 C11 C12 C13 176.97(16) . . . . ?
C14 C15 C16 C9 0.8(3) . . . . ?
C14 C17 C18 C19 -55.31(15) . . . . ?
C14 C17 C18 C35 179.63(12) . . . . ?
C14 C17 C47 C48 -88.73(18) . . . . ?
C14 C17 C47 C52 88.88(17) . . . . ?
C15 C14 C17 C18 -62.79(18) . . . . ?
C15 C14 C17 C47 64.32(19) . . . . ?
C16 C9 C10 C6 178.73(15) . . . . ?
C16 C9 C10 C11 -2.1(2) . . . . ?
C17 C14 C15 C16 178.00(15) . . . . ?
C17 C18 C19 C20 -61.96(18) . . . . ?
C17 C18 C19 C24 118.67(16) . . . . ?
C17 C18 C35 C36 33.1(2) . . . . ?
C17 C18 C35 C40 -150.04(14) . . . . ?
C17 C47 C48 C49 178.17(15) . . . . ?
C17 C47 C52 C51 -178.54(15) . . . . ?
C17 C47 C52 C53 0.5(2) . . . . ?
C18 C17 C47 C48 36.5(2) . . . . ?
C18 C17 C47 C52 -145.94(14) . . . . ?
C18 C19 C20 C21 179.01(16) . . . . ?
C18 C19 C24 C23 178.11(14) . . . . ?
C18 C19 C24 C25 -1.2(2) . . . . ?
C18 C35 C36 C37 176.78(16) . . . . ?
C18 C35 C40 C39 -174.78(14) . . . . ?
C18 C35 C40 C41 5.7(2) . . . . ?
C19 C18 C35 C36 -92.17(18) . . . . ?
C19 C18 C35 C40 84.69(17) . . . . ?
C19 C20 C21 C22 2.3(3) . . . . ?
C19 C24 C25 C26 177.07(16) . . . . ?
C20 C19 C24 C23 -1.3(2) . . . . ?
C20 C19 C24 C25 179.43(15) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C20 C21 C22 C31 -179.93(17) . . . . ?
C21 C22 C23 C24 -2.8(2) . . . . ?
C21 C22 C23 C28 178.44(15) . . . . ?
C21 C22 C31 C30 -177.59(18) . . . . ?
C22 C23 C24 C19 3.4(2) . . . . ?
C22 C23 C24 C25 -177.19(14) . . . . ?
C22 C23 C28 C27 179.21(14) . . . . ?
C22 C23 C28 C29 -0.9(2) . . . . ?
C23 C22 C31 C30 2.5(3) . . . . ?
C23 C24 C25 C26 -2.3(2) . . . . ?
C23 C28 C29 C30 2.6(2) . . . . ?
C23 C28 C29 C32 -178.11(15) . . . . ?
C24 C19 C20 C21 -1.6(3) . . . . ?
C24 C23 C28 C27 0.4(2) . . . . ?
C24 C23 C28 C29 -179.64(14) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C25 C26 C27 C28 1.2(2) . . . . ?
C25 C26 C27 C34 -179.87(16) . . . . ?
C26 C27 C28 C23 -1.8(2) . . . . ?
C26 C27 C28 C29 178.25(15) . . . . ?
C26 C27 C34 C33 -179.73(17) . . . . ?
C27 C28 C29 C30 -177.46(15) . . . . ?
C27 C28 C29 C32 1.8(2) . . . . ?
C28 C23 C24 C19 -177.80(14) . . . . ?
C28 C23 C24 C25 1.6(2) . . . . ?
C28 C27 C34 C33 -0.8(3) . . . . ?
C28 C29 C30 C31 -1.8(3) . . . . ?
C28 C29 C32 C33 -1.4(3) . . . . ?
C29 C30 C31 C22 -0.7(3) . . . . ?
C29 C32 C33 C34 -0.1(3) . . . . ?
C30 C29 C32 C33 177.84(17) . . . . ?
C31 C22 C23 C24 177.11(15) . . . . ?
C31 C22 C23 C28 -1.7(2) . . . . ?
C32 C29 C30 C31 178.92(18) . . . . ?
C32 C33 C34 C27 1.3(3) . . . . ?
C34 C27 C28 C23 179.19(15) . . . . ?
C34 C27 C28 C29 -0.7(2) . . . . ?
C35 C18 C19 C20 65.65(19) . . . . ?
C35 C18 C19 C24 -113.71(16) . . . . ?
C35 C36 C37 C38 -1.6(3) . . . . ?
C35 C40 C41 C42 74.2(2) . . . . ?
C35 C40 C41 C46 -108.36(19) . . . . ?
C36 C35 C40 C39 2.2(2) . . . . ?
C36 C35 C40 C41 -177.28(15) . . . . ?
C36 C37 C38 C39 1.2(3) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C38 C39 C40 C35 -2.6(3) . . . . ?
C38 C39 C40 C41 176.93(16) . . . . ?
C39 C40 C41 C42 -105.26(19) . . . . ?
C39 C40 C41 C46 72.2(2) . . . . ?
C40 C35 C36 C37 -0.2(3) . . . . ?
C40 C41 C42 C43 179.80(17) . . . . ?
C40 C41 C46 C45 -179.16(16) . . . . ?
C41 C42 C43 C44 -1.4(3) . . . . ?
C42 C41 C46 C45 -1.7(3) . . . . ?
C42 C43 C44 C45 -0.3(3) . . . . ?
C43 C44 C45 C46 0.9(3) . . . . ?
C44 C45 C46 C41 0.1(3) . . . . ?
C46 C41 C42 C43 2.3(3) . . . . ?
C47 C17 C18 C19 179.13(12) . . . . ?
C47 C17 C18 C35 54.07(17) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C47 C52 C53 C54 77.4(2) . . . . ?
C47 C52 C53 C58 -104.3(2) . . . . ?
C48 C47 C52 C51 -0.9(2) . . . . ?
C48 C47 C52 C53 178.19(16) . . . . ?
C48 C49 C50 C51 -0.2(3) . . . . ?
C49 C50 C51 C52 -0.3(3) . . . . ?
C50 C51 C52 C47 0.8(3) . . . . ?
C50 C51 C52 C53 -178.33(17) . . . . ?
C51 C52 C53 C54 -103.5(2) . . . . ?
C51 C52 C53 C58 74.8(2) . . . . ?
C52 C47 C48 C49 0.5(3) . . . . ?
C52 C53 C54 C55 -178.77(17) . . . . ?
C52 C53 C58 C57 179.95(18) . . . . ?
C53 C54 C55 C56 -1.9(3) . . . . ?
C54 C53 C58 C57 -1.7(3) . . . . ?
C54 C55 C56 C57 -0.3(3) . . . . ?
C55 C56 C57 C58 1.5(3) . . . . ?
C56 C57 C58 C53 -0.5(3) . . . . ?
C58 C53 C54 C55 2.9(3) . . . . ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1446464'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H36'
_chemical_formula_sum            'C50 H36'
_chemical_formula_weight         636.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1   '

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

_cell_length_a                   9.8761(7)
_cell_length_b                   18.5457(14)
_cell_length_c                   19.1881(15)
_cell_angle_alpha                95.226(2)
_cell_angle_beta                 93.210(2)
_cell_angle_gamma                94.902(2)
_cell_volume                     3479.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2600
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      22.27

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24247
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13564
_reflns_number_gt                6782
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0372P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13564
_refine_ls_number_parameters     901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.5103(3) 0.72546(14) 0.00877(14) 0.0269(7) Uani 1 1 d . . .
C2A C 0.5864(3) 0.78723(14) -0.00297(14) 0.0272(7) Uani 1 1 d . . .
C3A C 0.4011(3) 0.68722(14) -0.04231(13) 0.0286(7) Uani 1 1 d . . .
C4A C 0.2900(3) 0.72105(14) -0.06982(14) 0.0293(7) Uani 1 1 d . . .
C5A C 0.1966(3) 0.67886(16) -0.11771(14) 0.0388(8) Uani 1 1 d . . .
H5A H 0.1221 0.7009 -0.1377 0.047 Uiso 1 1 calc R . .
C6A C 0.2089(3) 0.60640(16) -0.13690(15) 0.0449(8) Uani 1 1 d . . .
H6A H 0.1443 0.5795 -0.1701 0.054 Uiso 1 1 calc R . .
C7A C 0.3154(3) 0.57279(16) -0.10792(15) 0.0435(8) Uani 1 1 d . . .
H7A H 0.3235 0.5226 -0.1200 0.052 Uiso 1 1 calc R . .
C8A C 0.4095(3) 0.61345(14) -0.06127(14) 0.0356(7) Uani 1 1 d . . .
H8A H 0.4826 0.5904 -0.0413 0.043 Uiso 1 1 calc R . .
C9A C 0.2646(3) 0.79729(14) -0.04870(15) 0.0296(7) Uani 1 1 d . . .
C10A C 0.2765(3) 0.82663(14) 0.02093(15) 0.0325(7) Uani 1 1 d . . .
H10A H 0.3023 0.7973 0.0567 0.039 Uiso 1 1 calc R . .
C11A C 0.2511(3) 0.89788(16) 0.03873(17) 0.0428(8) Uani 1 1 d . . .
H11A H 0.2610 0.9172 0.0865 0.051 Uiso 1 1 calc R . .
C12A C 0.2117(3) 0.94108(17) -0.0120(2) 0.0508(9) Uani 1 1 d . . .
H12A H 0.1942 0.9900 0.0007 0.061 Uiso 1 1 calc R . .
C13A C 0.1979(3) 0.91310(17) -0.08105(19) 0.0515(9) Uani 1 1 d . . .
H13A H 0.1701 0.9426 -0.1163 0.062 Uiso 1 1 calc R . .
C14A C 0.2244(3) 0.84178(16) -0.09938(16) 0.0424(8) Uani 1 1 d . . .
H14A H 0.2150 0.8230 -0.1473 0.051 Uiso 1 1 calc R . .
C15A C 0.5293(3) 0.68890(13) 0.07352(14) 0.0279(7) Uani 1 1 d . . .
C16A C 0.4170(3) 0.66049(13) 0.10644(14) 0.0288(7) Uani 1 1 d . . .
H16A H 0.3283 0.6632 0.0856 0.035 Uiso 1 1 calc R . .
C17A C 0.4308(3) 0.62874(13) 0.16813(14) 0.0296(7) Uani 1 1 d . . .
H17A H 0.3515 0.6109 0.1893 0.036 Uiso 1 1 calc R . .
C18A C 0.5591(3) 0.62207(13) 0.20053(14) 0.0264(6) Uani 1 1 d . . .
C19A C 0.6716(3) 0.64782(14) 0.16570(15) 0.0327(7) Uani 1 1 d . . .
H19A H 0.7605 0.6431 0.1853 0.039 Uiso 1 1 calc R . .
C20A C 0.6577(3) 0.67970(14) 0.10417(15) 0.0324(7) Uani 1 1 d . . .
H20A H 0.7369 0.6958 0.0820 0.039 Uiso 1 1 calc R . .
C21A C 0.5742(3) 0.59177(13) 0.26892(15) 0.0297(7) Uani 1 1 d . . .
C22A C 0.4704(3) 0.59298(14) 0.31510(14) 0.0339(7) Uani 1 1 d . . .
H22A H 0.3872 0.6116 0.3015 0.041 Uiso 1 1 calc R . .
C23A C 0.4861(3) 0.56746(14) 0.38086(16) 0.0407(8) Uani 1 1 d . . .
H23A H 0.4136 0.5683 0.4114 0.049 Uiso 1 1 calc R . .
C24A C 0.6066(4) 0.54090(15) 0.40180(17) 0.0494(9) Uani 1 1 d . . .
H24A H 0.6176 0.5238 0.4468 0.059 Uiso 1 1 calc R . .
C25A C 0.7116(3) 0.53935(15) 0.35665(17) 0.0440(8) Uani 1 1 d . . .
H25A H 0.7949 0.5212 0.3708 0.053 Uiso 1 1 calc R . .
C26A C 0.6952(3) 0.56415(14) 0.29120(16) 0.0369(8) Uani 1 1 d . . .
H26A H 0.7676 0.5624 0.2607 0.044 Uiso 1 1 calc R . .
C27A C 0.5770(3) 0.82430(14) -0.06864(14) 0.0279(7) Uani 1 1 d . . .
C28A C 0.5860(3) 0.79028(14) -0.13654(14) 0.0287(7) Uani 1 1 d . . .
C29A C 0.5650(3) 0.83046(15) -0.19329(15) 0.0352(7) Uani 1 1 d . . .
H29A H 0.5701 0.8078 -0.2394 0.042 Uiso 1 1 calc R . .
C30A C 0.5366(3) 0.90292(15) -0.18466(16) 0.0382(8) Uani 1 1 d . . .
H30A H 0.5198 0.9287 -0.2244 0.046 Uiso 1 1 calc R . .
C31A C 0.5332(3) 0.93682(15) -0.11803(16) 0.0368(8) Uani 1 1 d . . .
H31A H 0.5168 0.9866 -0.1113 0.044 Uiso 1 1 calc R . .
C32A C 0.5538(3) 0.89796(14) -0.06104(15) 0.0331(7) Uani 1 1 d . . .
H32A H 0.5523 0.9219 -0.0152 0.040 Uiso 1 1 calc R . .
C33A C 0.6200(3) 0.71434(14) -0.15155(14) 0.0303(7) Uani 1 1 d . . .
C34A C 0.7256(3) 0.68587(15) -0.11467(15) 0.0374(8) Uani 1 1 d . . .
H34A H 0.7783 0.7159 -0.0784 0.045 Uiso 1 1 calc R . .
C35A C 0.7551(3) 0.61483(16) -0.12990(16) 0.0466(9) Uani 1 1 d . . .
H35A H 0.8269 0.5963 -0.1039 0.056 Uiso 1 1 calc R . .
C36A C 0.6803(3) 0.57057(16) -0.18291(17) 0.0472(9) Uani 1 1 d . . .
H36A H 0.7002 0.5217 -0.1933 0.057 Uiso 1 1 calc R . .
C37A C 0.5770(3) 0.59795(16) -0.22044(16) 0.0425(8) Uani 1 1 d . . .
H37A H 0.5257 0.5678 -0.2570 0.051 Uiso 1 1 calc R . .
C38A C 0.5471(3) 0.66916(15) -0.20546(14) 0.0352(7) Uani 1 1 d . . .
H38A H 0.4761 0.6874 -0.2322 0.042 Uiso 1 1 calc R . .
C39A C 0.6788(3) 0.82900(14) 0.05375(14) 0.0288(7) Uani 1 1 d . . .
C40A C 0.6322(3) 0.84968(14) 0.11881(14) 0.0326(7) Uani 1 1 d . . .
H40A H 0.5397 0.8369 0.1272 0.039 Uiso 1 1 calc R . .
C41A C 0.7165(3) 0.88841(14) 0.17178(14) 0.0334(7) Uani 1 1 d . . .
H41A H 0.6807 0.9022 0.2155 0.040 Uiso 1 1 calc R . .
C42A C 0.8537(3) 0.90760(14) 0.16193(14) 0.0286(7) Uani 1 1 d . . .
C43A C 0.9000(3) 0.88808(14) 0.09600(14) 0.0311(7) Uani 1 1 d . . .
H43A H 0.9923 0.9009 0.0875 0.037 Uiso 1 1 calc R . .
C44A C 0.8146(3) 0.85059(13) 0.04296(14) 0.0306(7) Uani 1 1 d . . .
H44A H 0.8486 0.8392 -0.0017 0.037 Uiso 1 1 calc R . .
C45A C 0.9451(3) 0.94787(14) 0.21876(15) 0.0307(7) Uani 1 1 d . . .
C46A C 0.9266(3) 0.93773(15) 0.28870(15) 0.0405(8) Uani 1 1 d . . .
H46A H 0.8554 0.9038 0.2999 0.049 Uiso 1 1 calc R . .
C47A C 1.0107(3) 0.97640(16) 0.34261(16) 0.0450(8) Uani 1 1 d . . .
H47A H 0.9969 0.9687 0.3901 0.054 Uiso 1 1 calc R . .
C48A C 1.1141(3) 1.02595(16) 0.32673(17) 0.0439(8) Uani 1 1 d . . .
H48A H 1.1707 1.0530 0.3634 0.053 Uiso 1 1 calc R . .
C49A C 1.1353(3) 1.03616(15) 0.25801(16) 0.0383(8) Uani 1 1 d . . .
H49A H 1.2074 1.0697 0.2472 0.046 Uiso 1 1 calc R . .
C50A C 1.0517(3) 0.99752(14) 0.20440(15) 0.0329(7) Uani 1 1 d . . .
H50A H 1.0672 1.0050 0.1571 0.039 Uiso 1 1 calc R . .
C1B C 0.1066(3) 0.72573(13) 0.48542(13) 0.0257(6) Uani 1 1 d . . .
C2B C 0.0106(3) 0.76283(13) 0.51733(14) 0.0263(6) Uani 1 1 d . . .
C3B C 0.2278(3) 0.70018(14) 0.52281(14) 0.0265(6) Uani 1 1 d . . .
C4B C 0.2212(3) 0.65778(13) 0.58020(14) 0.0280(7) Uani 1 1 d . . .
C5B C 0.3440(3) 0.64277(14) 0.61428(15) 0.0364(7) Uani 1 1 d . . .
H5B H 0.3410 0.6163 0.6543 0.044 Uiso 1 1 calc R . .
C6B C 0.4691(3) 0.66567(15) 0.59089(16) 0.0405(8) Uani 1 1 d . . .
H6B H 0.5507 0.6551 0.6149 0.049 Uiso 1 1 calc R . .
C7B C 0.4749(3) 0.70375(15) 0.53274(16) 0.0392(8) Uani 1 1 d . . .
H7B H 0.5605 0.7182 0.5156 0.047 Uiso 1 1 calc R . .
C8B C 0.3555(3) 0.72113(14) 0.49904(14) 0.0321(7) Uani 1 1 d . . .
H8B H 0.3605 0.7477 0.4591 0.039 Uiso 1 1 calc R . .
C9B C 0.0913(3) 0.62513(13) 0.60472(14) 0.0289(7) Uani 1 1 d . . .
C10B C -0.0106(3) 0.58957(14) 0.55701(15) 0.0347(7) Uani 1 1 d . . .
H10B H 0.0021 0.5869 0.5082 0.042 Uiso 1 1 calc R . .
C11B C -0.1297(3) 0.55834(15) 0.58048(16) 0.0409(8) Uani 1 1 d . . .
H11B H -0.1983 0.5344 0.5477 0.049 Uiso 1 1 calc R . .
C12B C -0.1494(3) 0.56177(15) 0.65148(16) 0.0408(8) Uani 1 1 d . . .
H12B H -0.2319 0.5407 0.6673 0.049 Uiso 1 1 calc R . .
C13B C -0.0495(3) 0.59567(15) 0.69915(16) 0.0392(8) Uani 1 1 d . . .
H13B H -0.0629 0.5977 0.7479 0.047 Uiso 1 1 calc R . .
C14B C 0.0707(3) 0.62689(14) 0.67619(15) 0.0360(7) Uani 1 1 d . . .
H14B H 0.1396 0.6497 0.7095 0.043 Uiso 1 1 calc R . .
C15B C 0.1001(3) 0.71026(14) 0.40725(14) 0.0267(6) Uani 1 1 d . . .
C16B C 0.1126(3) 0.64025(14) 0.37677(14) 0.0327(7) Uani 1 1 d . . .
H16B H 0.1323 0.6033 0.4060 0.039 Uiso 1 1 calc R . .
C17B C 0.0969(3) 0.62341(14) 0.30500(14) 0.0316(7) Uani 1 1 d . . .
H17B H 0.1043 0.5748 0.2862 0.038 Uiso 1 1 calc R . .
C18B C 0.0707(3) 0.67569(14) 0.25922(14) 0.0257(6) Uani 1 1 d . . .
C19B C 0.0640(3) 0.74635(14) 0.29008(14) 0.0350(7) Uani 1 1 d . . .
H19B H 0.0484 0.7839 0.2609 0.042 Uiso 1 1 calc R . .
C20B C 0.0795(3) 0.76326(14) 0.36194(14) 0.0343(7) Uani 1 1 d . . .
H20B H 0.0761 0.8122 0.3808 0.041 Uiso 1 1 calc R . .
C21B C 0.0524(3) 0.65666(14) 0.18237(14) 0.0272(7) Uani 1 1 d . . .
C22B C 0.0382(3) 0.58490(16) 0.15348(15) 0.0510(9) Uani 1 1 d . . .
H22B H 0.0384 0.5470 0.1836 0.061 Uiso 1 1 calc R . .
C23B C 0.0238(4) 0.56768(19) 0.08224(17) 0.0697(12) Uani 1 1 d . . .
H23B H 0.0139 0.5181 0.0639 0.084 Uiso 1 1 calc R . .
C24B C 0.0234(3) 0.62124(18) 0.03672(16) 0.0480(9) Uani 1 1 d . . .
H24B H 0.0157 0.6088 -0.0126 0.058 Uiso 1 1 calc R . .
C25B C 0.0342(3) 0.69215(16) 0.06377(14) 0.0366(7) Uani 1 1 d . . .
H25B H 0.0312 0.7297 0.0333 0.044 Uiso 1 1 calc R . .
C26B C 0.0495(3) 0.70945(15) 0.13567(14) 0.0339(7) Uani 1 1 d . . .
H26B H 0.0583 0.7592 0.1536 0.041 Uiso 1 1 calc R . .
C27B C 0.0099(3) 0.78290(13) 0.59503(14) 0.0268(6) Uani 1 1 d . . .
C28B C 0.1171(3) 0.82305(13) 0.63668(14) 0.0267(6) Uani 1 1 d . . .
C29B C 0.1045(3) 0.83488(15) 0.70910(14) 0.0361(7) Uani 1 1 d . . .
H29B H 0.1768 0.8616 0.7376 0.043 Uiso 1 1 calc R . .
C30B C -0.0098(3) 0.80885(15) 0.74001(15) 0.0383(8) Uani 1 1 d . . .
H30B H -0.0149 0.8166 0.7894 0.046 Uiso 1 1 calc R . .
C31B C -0.1168(3) 0.77136(15) 0.69895(15) 0.0360(7) Uani 1 1 d . . .
H31B H -0.1966 0.7538 0.7198 0.043 Uiso 1 1 calc R . .
C32B C -0.1072(3) 0.75954(14) 0.62758(14) 0.0321(7) Uani 1 1 d . . .
H32B H -0.1823 0.7348 0.5996 0.039 Uiso 1 1 calc R . .
C33B C 0.2424(3) 0.85419(14) 0.60645(15) 0.0319(7) Uani 1 1 d . . .
C34B C 0.2379(3) 0.89086(14) 0.54611(15) 0.0382(8) Uani 1 1 d . . .
H34B H 0.1522 0.8977 0.5239 0.046 Uiso 1 1 calc R . .
C35B C 0.3564(4) 0.91744(15) 0.51803(17) 0.0483(9) Uani 1 1 d . . .
H35B H 0.3518 0.9414 0.4764 0.058 Uiso 1 1 calc R . .
C36B C 0.4817(4) 0.90877(16) 0.55115(19) 0.0518(10) Uani 1 1 d . . .
H36B H 0.5632 0.9268 0.5321 0.062 Uiso 1 1 calc R . .
C37B C 0.4883(3) 0.87408(16) 0.61169(18) 0.0496(9) Uani 1 1 d . . .
H37B H 0.5742 0.8688 0.6346 0.059 Uiso 1 1 calc R . .
C38B C 0.3698(3) 0.84694(15) 0.63915(15) 0.0367(8) Uani 1 1 d . . .
H38B H 0.3753 0.8231 0.6808 0.044 Uiso 1 1 calc R . .
C39B C -0.1105(3) 0.78318(14) 0.47664(13) 0.0264(6) Uani 1 1 d . . .
C40B C -0.1938(3) 0.73165(14) 0.43269(14) 0.0331(7) Uani 1 1 d . . .
H40B H -0.1771 0.6819 0.4313 0.040 Uiso 1 1 calc R . .
C41B C -0.3002(3) 0.75191(14) 0.39119(15) 0.0336(7) Uani 1 1 d . . .
H41B H -0.3550 0.7154 0.3618 0.040 Uiso 1 1 calc R . .
C42B C -0.3301(3) 0.82395(14) 0.39098(14) 0.0274(7) Uani 1 1 d . . .
C43B C -0.2486(3) 0.87519(14) 0.43701(14) 0.0317(7) Uani 1 1 d . . .
H43B H -0.2656 0.9249 0.4389 0.038 Uiso 1 1 calc R . .
C44B C -0.1434(3) 0.85466(14) 0.47987(14) 0.0309(7) Uani 1 1 d . . .
H44B H -0.0929 0.8903 0.5121 0.037 Uiso 1 1 calc R . .
C45B C -0.4420(3) 0.84551(14) 0.34409(14) 0.0282(7) Uani 1 1 d . . .
C46B C -0.5125(3) 0.79613(15) 0.29321(15) 0.0400(8) Uani 1 1 d . . .
H46B H -0.4883 0.7475 0.2880 0.048 Uiso 1 1 calc R . .
C47B C -0.6170(3) 0.81601(16) 0.24997(16) 0.0448(8) Uani 1 1 d . . .
H47B H -0.6628 0.7810 0.2154 0.054 Uiso 1 1 calc R . .
C48B C -0.6551(3) 0.88540(16) 0.25631(15) 0.0395(8) Uani 1 1 d . . .
H48B H -0.7287 0.8986 0.2276 0.047 Uiso 1 1 calc R . .
C49B C -0.5844(3) 0.93552(16) 0.30534(15) 0.0421(8) Uani 1 1 d . . .
H49B H -0.6079 0.9843 0.3095 0.050 Uiso 1 1 calc R . .
C50B C -0.4802(3) 0.91609(15) 0.34846(15) 0.0376(8) Uani 1 1 d . . .
H50B H -0.4333 0.9518 0.3820 0.045 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.359(3) . ?
C1A C15A 1.479(4) . ?
C1A C3A 1.500(3) . ?
C2A C27A 1.492(4) . ?
C2A C39A 1.494(3) . ?
C3A C8A 1.394(3) . ?
C3A C4A 1.411(4) . ?
C4A C5A 1.399(3) . ?
C4A C9A 1.481(3) . ?
C5A C6A 1.378(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.383(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.377(4) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.391(4) . ?
C9A C14A 1.394(4) . ?
C10A C11A 1.382(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.375(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.374(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.388(4) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.395(3) . ?
C15A C20A 1.399(4) . ?
C16A C17A 1.374(4) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.400(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.399(3) . ?
C18A C21A 1.479(4) . ?
C19A C20A 1.373(4) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.393(4) . ?
C21A C26A 1.400(4) . ?
C22A C23A 1.393(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.380(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.389(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.382(4) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C32A 1.400(3) . ?
C27A C28A 1.406(3) . ?
C28A C29A 1.390(4) . ?
C28A C33A 1.482(3) . ?
C29A C30A 1.393(4) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.376(4) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.379(4) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A C38A 1.395(3) . ?
C33A C34A 1.396(4) . ?
C34A C35A 1.382(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.383(4) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.375(4) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.386(4) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.388(3) . ?
C39A C44A 1.398(3) . ?
C40A C41A 1.383(3) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.399(3) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.396(3) . ?
C42A C45A 1.479(4) . ?
C43A C44A 1.380(3) . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.392(4) . ?
C45A C50A 1.395(4) . ?
C46A C47A 1.393(4) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.381(4) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.374(4) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.387(3) . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?
C1B C2B 1.359(3) . ?
C1B C3B 1.494(4) . ?
C1B C15B 1.498(3) . ?
C2B C39B 1.486(4) . ?
C2B C27B 1.504(3) . ?
C3B C8B 1.401(3) . ?
C3B C4B 1.412(4) . ?
C4B C5B 1.406(4) . ?
C4B C9B 1.490(4) . ?
C5B C6B 1.384(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.375(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.390(4) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B C14B 1.396(4) . ?
C9B C10B 1.400(3) . ?
C10B C11B 1.382(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.384(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.376(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.388(4) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
C15B C20B 1.390(4) . ?
C15B C16B 1.393(3) . ?
C16B C17B 1.381(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.397(4) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.396(3) . ?
C18B C21B 1.482(3) . ?
C19B C20B 1.383(3) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.387(3) . ?
C21B C26B 1.387(4) . ?
C22B C23B 1.372(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.381(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.362(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.385(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C32B 1.400(3) . ?
C27B C28B 1.406(3) . ?
C28B C29B 1.401(3) . ?
C28B C33B 1.491(4) . ?
C29B C30B 1.375(4) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.379(4) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.377(4) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.396(4) . ?
C33B C38B 1.397(4) . ?
C34B C35B 1.387(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.388(4) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.379(4) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.384(4) . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
C39B C44B 1.388(3) . ?
C39B C40B 1.393(3) . ?
C40B C41B 1.382(4) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.393(3) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.403(3) . ?
C42B C45B 1.490(4) . ?
C43B C44B 1.389(4) . ?
C43B H43B 0.9500 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.389(3) . ?
C45B C50B 1.390(3) . ?
C46B C47B 1.384(4) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.368(4) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.376(4) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.377(4) . ?
C49B H49B 0.9500 . ?
C50B H50B 0.9500 . ?

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
C2A C1A C15A 122.6(2) . . ?
C2A C1A C3A 123.9(3) . . ?
C15A C1A C3A 113.5(2) . . ?
C1A C2A C27A 125.0(2) . . ?
C1A C2A C39A 121.4(3) . . ?
C27A C2A C39A 113.3(2) . . ?
C8A C3A C4A 119.0(2) . . ?
C8A C3A C1A 117.1(2) . . ?
C4A C3A C1A 123.8(2) . . ?
C5A C4A C3A 117.6(3) . . ?
C5A C4A C9A 118.8(3) . . ?
C3A C4A C9A 123.6(2) . . ?
C6A C5A C4A 122.2(3) . . ?
C6A C5A H5A 118.9 . . ?
C4A C5A H5A 118.9 . . ?
C5A C6A C7A 120.0(3) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C8A C7A C6A 118.8(3) . . ?
C8A C7A H7A 120.6 . . ?
C6A C7A H7A 120.6 . . ?
C7A C8A C3A 122.3(3) . . ?
C7A C8A H8A 118.8 . . ?
C3A C8A H8A 118.8 . . ?
C10A C9A C14A 117.7(3) . . ?
C10A C9A C4A 122.4(3) . . ?
C14A C9A C4A 119.9(3) . . ?
C11A C10A C9A 120.8(3) . . ?
C11A C10A H10A 119.6 . . ?
C9A C10A H10A 119.6 . . ?
C12A C11A C10A 120.7(3) . . ?
C12A C11A H11A 119.6 . . ?
C10A C11A H11A 119.6 . . ?
C13A C12A C11A 119.6(3) . . ?
C13A C12A H12A 120.2 . . ?
C11A C12A H12A 120.2 . . ?
C12A C13A C14A 120.0(3) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C9A 121.2(3) . . ?
C13A C14A H14A 119.4 . . ?
C9A C14A H14A 119.4 . . ?
C16A C15A C20A 116.6(3) . . ?
C16A C15A C1A 120.5(2) . . ?
C20A C15A C1A 122.8(3) . . ?
C17A C16A C15A 122.0(3) . . ?
C17A C16A H16A 119.0 . . ?
C15A C16A H16A 119.0 . . ?
C16A C17A C18A 121.5(3) . . ?
C16A C17A H17A 119.3 . . ?
C18A C17A H17A 119.3 . . ?
C19A C18A C17A 116.3(3) . . ?
C19A C18A C21A 122.1(2) . . ?
C17A C18A C21A 121.6(3) . . ?
C20A C19A C18A 122.2(3) . . ?
C20A C19A H19A 118.9 . . ?
C18A C19A H19A 118.9 . . ?
C19A C20A C15A 121.3(3) . . ?
C19A C20A H20A 119.4 . . ?
C15A C20A H20A 119.4 . . ?
C22A C21A C26A 117.5(3) . . ?
C22A C21A C18A 120.9(3) . . ?
C26A C21A C18A 121.5(3) . . ?
C21A C22A C23A 121.3(3) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A H22A 119.4 . . ?
C24A C23A C22A 120.2(3) . . ?
C24A C23A H23A 119.9 . . ?
C22A C23A H23A 119.9 . . ?
C23A C24A C25A 119.5(3) . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A H24A 120.2 . . ?
C26A C25A C24A 120.1(3) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C25A C26A C21A 121.4(3) . . ?
C25A C26A H26A 119.3 . . ?
C21A C26A H26A 119.3 . . ?
C32A C27A C28A 118.6(3) . . ?
C32A C27A C2A 116.5(2) . . ?
C28A C27A C2A 124.9(2) . . ?
C29A C28A C27A 118.4(2) . . ?
C29A C28A C33A 117.6(2) . . ?
C27A C28A C33A 124.0(3) . . ?
C28A C29A C30A 122.0(3) . . ?
C28A C29A H29A 119.0 . . ?
C30A C29A H29A 119.0 . . ?
C31A C30A C29A 119.3(3) . . ?
C31A C30A H30A 120.3 . . ?
C29A C30A H30A 120.3 . . ?
C30A C31A C32A 119.5(3) . . ?
C30A C31A H31A 120.2 . . ?
C32A C31A H31A 120.2 . . ?
C31A C32A C27A 122.0(3) . . ?
C31A C32A H32A 119.0 . . ?
C27A C32A H32A 119.0 . . ?
C38A C33A C34A 117.7(3) . . ?
C38A C33A C28A 119.8(3) . . ?
C34A C33A C28A 122.5(2) . . ?
C35A C34A C33A 121.2(3) . . ?
C35A C34A H34A 119.4 . . ?
C33A C34A H34A 119.4 . . ?
C34A C35A C36A 120.2(3) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A H35A 119.9 . . ?
C37A C36A C35A 119.4(3) . . ?
C37A C36A H36A 120.3 . . ?
C35A C36A H36A 120.3 . . ?
C36A C37A C38A 120.6(3) . . ?
C36A C37A H37A 119.7 . . ?
C38A C37A H37A 119.7 . . ?
C37A C38A C33A 120.8(3) . . ?
C37A C38A H38A 119.6 . . ?
C33A C38A H38A 119.6 . . ?
C40A C39A C44A 117.2(2) . . ?
C40A C39A C2A 121.2(2) . . ?
C44A C39A C2A 121.5(2) . . ?
C41A C40A C39A 121.8(3) . . ?
C41A C40A H40A 119.1 . . ?
C39A C40A H40A 119.1 . . ?
C40A C41A C42A 120.9(3) . . ?
C40A C41A H41A 119.5 . . ?
C42A C41A H41A 119.5 . . ?
C43A C42A C41A 117.2(2) . . ?
C43A C42A C45A 121.6(3) . . ?
C41A C42A C45A 121.2(2) . . ?
C44A C43A C42A 121.5(3) . . ?
C44A C43A H43A 119.2 . . ?
C42A C43A H43A 119.2 . . ?
C43A C44A C39A 121.2(3) . . ?
C43A C44A H44A 119.4 . . ?
C39A C44A H44A 119.4 . . ?
C46A C45A C50A 117.7(3) . . ?
C46A C45A C42A 120.8(3) . . ?
C50A C45A C42A 121.4(3) . . ?
C45A C46A C47A 121.2(3) . . ?
C45A C46A H46A 119.4 . . ?
C47A C46A H46A 119.4 . . ?
C48A C47A C46A 119.7(3) . . ?
C48A C47A H47A 120.2 . . ?
C46A C47A H47A 120.2 . . ?
C49A C48A C47A 120.1(3) . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C49A C50A 120.1(3) . . ?
C48A C49A H49A 119.9 . . ?
C50A C49A H49A 119.9 . . ?
C49A C50A C45A 121.2(3) . . ?
C49A C50A H50A 119.4 . . ?
C45A C50A H50A 119.4 . . ?
C2B C1B C3B 124.6(2) . . ?
C2B C1B C15B 120.7(2) . . ?
C3B C1B C15B 114.7(2) . . ?
C1B C2B C39B 121.1(2) . . ?
C1B C2B C27B 125.0(2) . . ?
C39B C2B C27B 113.8(2) . . ?
C8B C3B C4B 118.8(3) . . ?
C8B C3B C1B 116.8(2) . . ?
C4B C3B C1B 124.4(2) . . ?
C5B C4B C3B 118.3(3) . . ?
C5B C4B C9B 118.0(3) . . ?
C3B C4B C9B 123.6(2) . . ?
C6B C5B C4B 121.6(3) . . ?
C6B C5B H5B 119.2 . . ?
C4B C5B H5B 119.2 . . ?
C7B C6B C5B 119.8(3) . . ?
C7B C6B H6B 120.1 . . ?
C5B C6B H6B 120.1 . . ?
C6B C7B C8B 119.9(3) . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B C3B 121.3(3) . . ?
C7B C8B H8B 119.4 . . ?
C3B C8B H8B 119.4 . . ?
C14B C9B C10B 118.4(3) . . ?
C14B C9B C4B 120.6(3) . . ?
C10B C9B C4B 121.0(3) . . ?
C11B C10B C9B 120.5(3) . . ?
C11B C10B H10B 119.8 . . ?
C9B C10B H10B 119.8 . . ?
C10B C11B C12B 120.4(3) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B H11B 119.8 . . ?
C13B C12B C11B 119.9(3) . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C14B 120.2(3) . . ?
C12B C13B H13B 119.9 . . ?
C14B C13B H13B 119.9 . . ?
C13B C14B C9B 120.7(3) . . ?
C13B C14B H14B 119.7 . . ?
C9B C14B H14B 119.7 . . ?
C20B C15B C16B 116.9(2) . . ?
C20B C15B C1B 122.8(2) . . ?
C16B C15B C1B 120.3(2) . . ?
C17B C16B C15B 121.4(3) . . ?
C17B C16B H16B 119.3 . . ?
C15B C16B H16B 119.3 . . ?
C16B C17B C18B 122.0(2) . . ?
C16B C17B H17B 119.0 . . ?
C18B C17B H17B 119.0 . . ?
C19B C18B C17B 116.2(2) . . ?
C19B C18B C21B 122.4(2) . . ?
C17B C18B C21B 121.4(2) . . ?
C20B C19B C18B 121.9(3) . . ?
C20B C19B H19B 119.0 . . ?
C18B C19B H19B 119.0 . . ?
C19B C20B C15B 121.5(2) . . ?
C19B C20B H20B 119.3 . . ?
C15B C20B H20B 119.3 . . ?
C22B C21B C26B 116.6(3) . . ?
C22B C21B C18B 121.5(3) . . ?
C26B C21B C18B 121.9(2) . . ?
C23B C22B C21B 121.2(3) . . ?
C23B C22B H22B 119.4 . . ?
C21B C22B H22B 119.4 . . ?
C22B C23B C24B 121.2(3) . . ?
C22B C23B H23B 119.4 . . ?
C24B C23B H23B 119.4 . . ?
C25B C24B C23B 118.8(3) . . ?
C25B C24B H24B 120.6 . . ?
C23B C24B H24B 120.6 . . ?
C24B C25B C26B 119.9(3) . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B C21B 122.3(3) . . ?
C25B C26B H26B 118.9 . . ?
C21B C26B H26B 118.9 . . ?
C32B C27B C28B 118.2(2) . . ?
C32B C27B C2B 116.8(2) . . ?
C28B C27B C2B 125.0(2) . . ?
C29B C28B C27B 118.6(3) . . ?
C29B C28B C33B 119.0(2) . . ?
C27B C28B C33B 122.4(2) . . ?
C30B C29B C28B 121.8(3) . . ?
C30B C29B H29B 119.1 . . ?
C28B C29B H29B 119.1 . . ?
C29B C30B C31B 119.6(3) . . ?
C29B C30B H30B 120.2 . . ?
C31B C30B H30B 120.2 . . ?
C32B C31B C30B 119.6(3) . . ?
C32B C31B H31B 120.2 . . ?
C30B C31B H31B 120.2 . . ?
C31B C32B C27B 122.0(3) . . ?
C31B C32B H32B 119.0 . . ?
C27B C32B H32B 119.0 . . ?
C34B C33B C38B 118.1(3) . . ?
C34B C33B C28B 122.4(3) . . ?
C38B C33B C28B 119.5(3) . . ?
C35B C34B C33B 121.1(3) . . ?
C35B C34B H34B 119.4 . . ?
C33B C34B H34B 119.4 . . ?
C34B C35B C36B 119.6(3) . . ?
C34B C35B H35B 120.2 . . ?
C36B C35B H35B 120.2 . . ?
C37B C36B C35B 120.2(3) . . ?
C37B C36B H36B 119.9 . . ?
C35B C36B H36B 119.9 . . ?
C36B C37B C38B 120.1(3) . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B C33B 120.9(3) . . ?
C37B C38B H38B 119.5 . . ?
C33B C38B H38B 119.5 . . ?
C44B C39B C40B 117.4(3) . . ?
C44B C39B C2B 121.2(2) . . ?
C40B C39B C2B 121.4(2) . . ?
C41B C40B C39B 121.0(3) . . ?
C41B C40B H40B 119.5 . . ?
C39B C40B H40B 119.5 . . ?
C40B C41B C42B 122.3(2) . . ?
C40B C41B H41B 118.9 . . ?
C42B C41B H41B 118.9 . . ?
C41B C42B C43B 116.4(3) . . ?
C41B C42B C45B 121.8(2) . . ?
C43B C42B C45B 121.8(2) . . ?
C44B C43B C42B 121.4(3) . . ?
C44B C43B H43B 119.3 . . ?
C42B C43B H43B 119.3 . . ?
C39B C44B C43B 121.4(2) . . ?
C39B C44B H44B 119.3 . . ?
C43B C44B H44B 119.3 . . ?
C46B C45B C50B 116.6(3) . . ?
C46B C45B C42B 121.6(2) . . ?
C50B C45B C42B 121.8(2) . . ?
C47B C46B C45B 121.6(3) . . ?
C47B C46B H46B 119.2 . . ?
C45B C46B H46B 119.2 . . ?
C48B C47B C46B 120.8(3) . . ?
C48B C47B H47B 119.6 . . ?
C46B C47B H47B 119.6 . . ?
C47B C48B C49B 118.4(3) . . ?
C47B C48B H48B 120.8 . . ?
C49B C48B H48B 120.8 . . ?
C48B C49B C50B 121.0(3) . . ?
C48B C49B H49B 119.5 . . ?
C50B C49B H49B 119.5 . . ?
C49B C50B C45B 121.5(3) . . ?
C49B C50B H50B 119.2 . . ?
C45B C50B H50B 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1446465'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H48 N2, 0.50(C H2 Cl2)'
_chemical_formula_sum            'C62.50 H49 Cl N2'
_chemical_formula_weight         863.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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

_cell_length_a                   12.797(4)
_cell_length_b                   13.085(5)
_cell_length_c                   27.664(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.323(12)
_cell_angle_gamma                90.00
_cell_volume                     4628(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    207
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      18.11

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1820
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28437
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.39
_reflns_number_total             8338
_reflns_number_gt                4268
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0441P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8338
_refine_ls_number_parameters     604
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9508(2) 0.7333(2) 0.11420(9) 0.0252(7) Uani 1 1 d . . .
H1A H 0.8921 0.7274 0.1368 0.030 Uiso 1 1 calc R . .
C2 C 1.0150(2) 0.6317(2) 0.11845(9) 0.0249(7) Uani 1 1 d . . .
H2A H 1.0613 0.6304 0.0902 0.030 Uiso 1 1 calc R . .
C3 C 1.1462(2) 0.9767(2) 0.17216(11) 0.0334(8) Uani 1 1 d . . .
C4 C 1.1799(2) 0.9188(2) 0.13420(10) 0.0346(8) Uani 1 1 d . . .
H4A H 1.2470 0.9308 0.1218 0.042 Uiso 1 1 calc R . .
C5 C 1.1158(2) 0.8428(2) 0.11398(10) 0.0308(7) Uani 1 1 d . . .
H5A H 1.1400 0.8030 0.0880 0.037 Uiso 1 1 calc R . .
C6 C 1.0173(2) 0.8243(2) 0.13107(10) 0.0255(7) Uani 1 1 d . . .
C7 C 0.9834(2) 0.8864(2) 0.16796(10) 0.0342(8) Uani 1 1 d . . .
H7A H 0.9150 0.8774 0.1793 0.041 Uiso 1 1 calc R . .
C8 C 1.0474(2) 0.9613(2) 0.18852(11) 0.0370(8) Uani 1 1 d . . .
H8A H 1.0229 1.0023 0.2140 0.044 Uiso 1 1 calc R . .
C9 C 1.3101(2) 1.0119(2) 0.21739(10) 0.0339(8) Uani 1 1 d . . .
C10 C 1.4006(2) 1.0696(3) 0.21733(11) 0.0418(9) Uani 1 1 d . . .
H10A H 1.3995 1.1351 0.2025 0.050 Uiso 1 1 calc R . .
C11 C 1.4921(3) 1.0329(3) 0.23853(12) 0.0511(10) Uani 1 1 d . . .
H11A H 1.5538 1.0733 0.2381 0.061 Uiso 1 1 calc R . .
C12 C 1.4954(3) 0.9384(3) 0.26030(12) 0.0526(10) Uani 1 1 d . . .
H12A H 1.5586 0.9138 0.2753 0.063 Uiso 1 1 calc R . .
C13 C 1.4058(3) 0.8797(3) 0.26008(11) 0.0486(9) Uani 1 1 d . . .
H13A H 1.4076 0.8142 0.2749 0.058 Uiso 1 1 calc R . .
C14 C 1.3130(2) 0.9154(2) 0.23837(10) 0.0388(8) Uani 1 1 d . . .
H14A H 1.2520 0.8740 0.2379 0.047 Uiso 1 1 calc R . .
C15 C 1.1861(2) 1.1533(2) 0.19775(10) 0.0323(7) Uani 1 1 d . . .
C16 C 1.1206(2) 1.1944(2) 0.16159(11) 0.0377(8) Uani 1 1 d . . .
H16A H 1.0966 1.1528 0.1353 0.045 Uiso 1 1 calc R . .
C17 C 1.0901(2) 1.2958(2) 0.16355(11) 0.0404(8) Uani 1 1 d . . .
H17A H 1.0439 1.3228 0.1390 0.048 Uiso 1 1 calc R . .
C18 C 1.1261(3) 1.3580(2) 0.20089(12) 0.0452(9) Uani 1 1 d . . .
H18A H 1.1048 1.4274 0.2023 0.054 Uiso 1 1 calc R . .
C19 C 1.1939(3) 1.3179(2) 0.23638(11) 0.0416(9) Uani 1 1 d . . .
H19A H 1.2216 1.3608 0.2615 0.050 Uiso 1 1 calc R . .
C20 C 1.2212(2) 1.2162(2) 0.23542(11) 0.0382(8) Uani 1 1 d . . .
H20A H 1.2647 1.1887 0.2609 0.046 Uiso 1 1 calc R . .
C21 C 0.9015(2) 0.7459(2) 0.06319(10) 0.0242(7) Uani 1 1 d . . .
C22 C 0.7934(2) 0.7594(2) 0.05575(10) 0.0283(7) Uani 1 1 d . . .
C23 C 0.7515(2) 0.7708(2) 0.00852(11) 0.0391(8) Uani 1 1 d . . .
H23A H 0.6782 0.7793 0.0035 0.047 Uiso 1 1 calc R . .
C24 C 0.8142(3) 0.7701(2) -0.03081(11) 0.0415(9) Uani 1 1 d . . .
H24A H 0.7846 0.7786 -0.0626 0.050 Uiso 1 1 calc R . .
C25 C 0.9202(2) 0.7569(2) -0.02341(11) 0.0344(8) Uani 1 1 d . . .
H25A H 0.9642 0.7557 -0.0503 0.041 Uiso 1 1 calc R . .
C26 C 0.9630(2) 0.7453(2) 0.02292(10) 0.0297(7) Uani 1 1 d . . .
H26A H 1.0365 0.7366 0.0274 0.036 Uiso 1 1 calc R . .
C27 C 0.7192(2) 0.7599(2) 0.09597(10) 0.0327(8) Uani 1 1 d . . .
C28 C 0.6771(2) 0.6693(3) 0.11215(12) 0.0450(9) Uani 1 1 d . . .
H28A H 0.6977 0.6066 0.0981 0.054 Uiso 1 1 calc R . .
C29 C 0.6056(3) 0.6683(3) 0.14833(12) 0.0554(10) Uani 1 1 d . . .
H29A H 0.5775 0.6053 0.1590 0.066 Uiso 1 1 calc R . .
C30 C 0.5754(3) 0.7580(3) 0.16871(13) 0.0542(10) Uani 1 1 d . . .
H30A H 0.5262 0.7578 0.1935 0.065 Uiso 1 1 calc R . .
C31 C 0.6164(3) 0.8485(3) 0.15319(13) 0.0686(12) Uani 1 1 d . . .
H31A H 0.5952 0.9109 0.1674 0.082 Uiso 1 1 calc R . .
C32 C 0.6887(3) 0.8503(3) 0.11701(12) 0.0531(10) Uani 1 1 d . . .
H32A H 0.7169 0.9135 0.1068 0.064 Uiso 1 1 calc R . .
C33 C 0.8079(2) 0.3708(2) 0.09906(11) 0.0343(8) Uani 1 1 d . . .
C34 C 0.8688(2) 0.4042(2) 0.06226(11) 0.0340(8) Uani 1 1 d . . .
H34A H 0.8651 0.3704 0.0319 0.041 Uiso 1 1 calc R . .
C35 C 0.9352(2) 0.4867(2) 0.06932(10) 0.0308(7) Uani 1 1 d . . .
H35A H 0.9761 0.5086 0.0434 0.037 Uiso 1 1 calc R . .
C36 C 0.9440(2) 0.5387(2) 0.11318(10) 0.0241(7) Uani 1 1 d . . .
C37 C 0.8819(2) 0.5040(2) 0.15001(11) 0.0347(8) Uani 1 1 d . . .
H37A H 0.8852 0.5377 0.1804 0.042 Uiso 1 1 calc R . .
C38 C 0.8152(2) 0.4213(2) 0.14313(11) 0.0399(8) Uani 1 1 d . . .
H38A H 0.7740 0.3989 0.1689 0.048 Uiso 1 1 calc R . .
C39 C 0.7838(2) 0.1954(2) 0.07028(11) 0.0347(8) Uani 1 1 d . . .
C40 C 0.7475(3) 0.1604(2) 0.02537(11) 0.0438(9) Uani 1 1 d . . .
H40A H 0.6926 0.1955 0.0082 0.053 Uiso 1 1 calc R . .
C41 C 0.7914(3) 0.0743(3) 0.00560(12) 0.0502(10) Uani 1 1 d . . .
H41A H 0.7656 0.0497 -0.0249 0.060 Uiso 1 1 calc R . .
C42 C 0.8716(3) 0.0242(2) 0.02960(14) 0.0504(10) Uani 1 1 d . . .
H42A H 0.9018 -0.0346 0.0157 0.060 Uiso 1 1 calc R . .
C43 C 0.9080(3) 0.0590(2) 0.07353(14) 0.0531(10) Uani 1 1 d . . .
H43A H 0.9646 0.0248 0.0899 0.064 Uiso 1 1 calc R . .
C44 C 0.8638(2) 0.1432(2) 0.09442(11) 0.0421(9) Uani 1 1 d . . .
H44A H 0.8884 0.1654 0.1255 0.051 Uiso 1 1 calc R . .
C45 C 0.6335(2) 0.2889(2) 0.10101(11) 0.0366(8) Uani 1 1 d . . .
C46 C 0.5811(2) 0.3815(2) 0.10486(10) 0.0377(8) Uani 1 1 d . . .
H46A H 0.6185 0.4436 0.1012 0.045 Uiso 1 1 calc R . .
C47 C 0.4760(2) 0.3852(3) 0.11382(11) 0.0440(9) Uani 1 1 d . . .
H47A H 0.4421 0.4494 0.1167 0.053 Uiso 1 1 calc R . .
C48 C 0.4197(3) 0.2961(3) 0.11868(12) 0.0538(10) Uani 1 1 d . . .
H48A H 0.3475 0.2983 0.1253 0.065 Uiso 1 1 calc R . .
C49 C 0.4699(3) 0.2044(3) 0.11379(12) 0.0567(11) Uani 1 1 d . . .
H49A H 0.4311 0.1428 0.1161 0.068 Uiso 1 1 calc R . .
C50 C 0.5755(3) 0.1993(3) 0.10566(12) 0.0488(9) Uani 1 1 d . . .
H50A H 0.6088 0.1347 0.1032 0.059 Uiso 1 1 calc R . .
C51 C 1.0872(2) 0.6298(2) 0.16358(10) 0.0251(7) Uani 1 1 d . . .
C52 C 1.1947(2) 0.6115(2) 0.16080(10) 0.0306(7) Uani 1 1 d . . .
C53 C 1.2580(2) 0.6156(2) 0.20310(11) 0.0417(9) Uani 1 1 d . . .
H53A H 1.3309 0.6034 0.2012 0.050 Uiso 1 1 calc R . .
C54 C 1.2181(3) 0.6368(3) 0.24739(11) 0.0453(9) Uani 1 1 d . . .
H54A H 1.2627 0.6379 0.2757 0.054 Uiso 1 1 calc R . .
C55 C 1.1131(3) 0.6565(2) 0.25028(10) 0.0380(8) Uani 1 1 d . . .
H55A H 1.0846 0.6721 0.2806 0.046 Uiso 1 1 calc R . .
C56 C 1.0487(2) 0.6533(2) 0.20865(10) 0.0315(7) Uani 1 1 d . . .
H56A H 0.9763 0.6676 0.2110 0.038 Uiso 1 1 calc R . .
C57 C 1.2474(2) 0.5935(2) 0.11432(11) 0.0326(8) Uani 1 1 d . . .
C58 C 1.3296(2) 0.6580(3) 0.10235(12) 0.0415(8) Uani 1 1 d . . .
H58A H 1.3499 0.7125 0.1234 0.050 Uiso 1 1 calc R . .
C59 C 1.3817(3) 0.6427(3) 0.05984(13) 0.0521(10) Uani 1 1 d . . .
H59A H 1.4379 0.6864 0.0521 0.062 Uiso 1 1 calc R . .
C60 C 1.3523(3) 0.5646(3) 0.02886(13) 0.0554(11) Uani 1 1 d . . .
H60A H 1.3875 0.5548 -0.0004 0.066 Uiso 1 1 calc R . .
C61 C 1.2709(3) 0.5001(3) 0.04051(12) 0.0486(9) Uani 1 1 d . . .
H61A H 1.2504 0.4461 0.0192 0.058 Uiso 1 1 calc R . .
C62 C 1.2200(2) 0.5142(2) 0.08291(11) 0.0377(8) Uani 1 1 d . . .
H62A H 1.1652 0.4689 0.0908 0.045 Uiso 1 1 calc R . .
N1 N 1.2155(2) 1.04919(18) 0.19544(9) 0.0395(7) Uani 1 1 d . . .
N2 N 0.7402(2) 0.28456(19) 0.09192(10) 0.0451(7) Uani 1 1 d . . .
C63 C 0.5242(18) 0.9446(16) 0.0095(5) 0.107(4) Uani 0.50 1 d PDU . .
H63A H 0.5963 0.9533 0.0196 0.128 Uiso 0.50 1 d PR . .
H63B H 0.5173 0.8805 -0.0071 0.128 Uiso 0.50 1 d PR . .
Cl1 Cl 0.4928(4) 1.0427(4) -0.02941(15) 0.1036(14) Uani 0.50 1 d PDU . .
Cl2 Cl 0.4500(2) 0.9432(2) 0.06243(12) 0.1048(10) Uani 0.50 1 d PDU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.526(4) . ?
C1 C21 1.531(4) . ?
C1 C2 1.565(4) . ?
C1 H1A 1.0000 . ?
C2 C51 1.522(4) . ?
C2 C36 1.522(4) . ?
C2 H2A 1.0000 . ?
C3 C8 1.375(4) . ?
C3 C4 1.378(4) . ?
C3 N1 1.433(4) . ?
C4 C5 1.392(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.388(4) . ?
C7 C8 1.385(4) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(4) . ?
C9 C14 1.390(4) . ?
C9 N1 1.419(4) . ?
C10 C11 1.375(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.376(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(4) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.387(4) . ?
C15 C20 1.389(4) . ?
C15 N1 1.415(4) . ?
C16 C17 1.385(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.380(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(4) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C26 1.389(4) . ?
C21 C22 1.402(4) . ?
C22 C23 1.400(4) . ?
C22 C27 1.492(4) . ?
C23 C24 1.378(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.382(4) . ?
C27 C28 1.384(4) . ?
C28 C29 1.384(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.366(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.371(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.390(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.378(4) . ?
C33 C38 1.386(4) . ?
C33 N2 1.432(4) . ?
C34 C35 1.382(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.392(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.394(4) . ?
C37 C38 1.387(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.380(4) . ?
C39 C40 1.387(4) . ?
C39 N2 1.435(4) . ?
C40 C41 1.381(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.367(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.362(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.376(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.392(4) . ?
C45 C50 1.396(4) . ?
C45 N2 1.400(4) . ?
C46 C47 1.378(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.379(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.371(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.380(4) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C56 1.393(4) . ?
C51 C52 1.403(4) . ?
C52 C53 1.397(4) . ?
C52 C57 1.494(4) . ?
C53 C54 1.375(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.374(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.389(4) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C62 1.390(4) . ?
C57 C58 1.399(4) . ?
C58 C59 1.390(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.377(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.388(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.377(4) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 Cl1 0.622(16) 3_675 ?
C63 C63 1.65(4) 3_675 ?
C63 Cl1 1.713(13) . ?
C63 Cl2 1.777(13) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
Cl1 C63 0.622(16) 3_675 ?
Cl1 Cl2 1.208(5) 3_675 ?
Cl1 Cl1 1.977(10) 3_675 ?
Cl2 Cl1 1.208(5) 3_675 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C21 113.7(2) . . ?
C6 C1 C2 110.8(2) . . ?
C21 C1 C2 110.9(2) . . ?
C6 C1 H1A 107.0 . . ?
C21 C1 H1A 107.0 . . ?
C2 C1 H1A 107.0 . . ?
C51 C2 C36 113.9(2) . . ?
C51 C2 C1 112.0(2) . . ?
C36 C2 C1 111.3(2) . . ?
C51 C2 H2A 106.4 . . ?
C36 C2 H2A 106.4 . . ?
C1 C2 H2A 106.4 . . ?
C8 C3 C4 119.4(3) . . ?
C8 C3 N1 120.6(3) . . ?
C4 C3 N1 120.0(3) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 117.7(3) . . ?
C5 C6 C1 122.4(3) . . ?
C7 C6 C1 119.7(3) . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C3 C8 C7 120.3(3) . . ?
C3 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C14 119.2(3) . . ?
C10 C9 N1 120.8(3) . . ?
C14 C9 N1 120.0(3) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C13 C14 C9 119.6(3) . . ?
C13 C14 H14A 120.2 . . ?
C9 C14 H14A 120.2 . . ?
C16 C15 C20 118.6(3) . . ?
C16 C15 N1 119.7(3) . . ?
C20 C15 N1 121.7(3) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20A 119.6 . . ?
C15 C20 H20A 119.6 . . ?
C26 C21 C22 118.1(3) . . ?
C26 C21 C1 120.9(3) . . ?
C22 C21 C1 121.1(2) . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 C27 117.7(3) . . ?
C21 C22 C27 123.1(3) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C21 121.8(3) . . ?
C25 C26 H26A 119.1 . . ?
C21 C26 H26A 119.1 . . ?
C32 C27 C28 118.5(3) . . ?
C32 C27 C22 121.1(3) . . ?
C28 C27 C22 120.3(3) . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C27 C32 C31 119.7(3) . . ?
C27 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C38 118.6(3) . . ?
C34 C33 N2 120.4(3) . . ?
C38 C33 N2 121.0(3) . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C34 C35 C36 122.2(3) . . ?
C34 C35 H35A 118.9 . . ?
C36 C35 H35A 118.9 . . ?
C35 C36 C37 116.7(3) . . ?
C35 C36 C2 120.1(2) . . ?
C37 C36 C2 123.1(2) . . ?
C38 C37 C36 121.3(3) . . ?
C38 C37 H37A 119.3 . . ?
C36 C37 H37A 119.3 . . ?
C37 C38 C33 120.8(3) . . ?
C37 C38 H38A 119.6 . . ?
C33 C38 H38A 119.6 . . ?
C44 C39 C40 119.1(3) . . ?
C44 C39 N2 119.6(3) . . ?
C40 C39 N2 121.3(3) . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 H43A 119.7 . . ?
C44 C43 H43A 119.7 . . ?
C43 C44 C39 120.2(3) . . ?
C43 C44 H44A 119.9 . . ?
C39 C44 H44A 119.9 . . ?
C46 C45 C50 117.7(3) . . ?
C46 C45 N2 121.7(3) . . ?
C50 C45 N2 120.6(3) . . ?
C47 C46 C45 121.4(3) . . ?
C47 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47A 119.8 . . ?
C48 C47 H47A 119.8 . . ?
C49 C48 C47 118.8(3) . . ?
C49 C48 H48A 120.6 . . ?
C47 C48 H48A 120.6 . . ?
C48 C49 C50 121.6(3) . . ?
C48 C49 H49A 119.2 . . ?
C50 C49 H49A 119.2 . . ?
C49 C50 C45 120.1(3) . . ?
C49 C50 H50A 119.9 . . ?
C45 C50 H50A 119.9 . . ?
C56 C51 C52 118.0(3) . . ?
C56 C51 C2 120.4(3) . . ?
C52 C51 C2 121.5(2) . . ?
C53 C52 C51 119.0(3) . . ?
C53 C52 C57 117.4(3) . . ?
C51 C52 C57 123.5(3) . . ?
C54 C53 C52 122.1(3) . . ?
C54 C53 H53A 119.0 . . ?
C52 C53 H53A 119.0 . . ?
C55 C54 C53 119.3(3) . . ?
C55 C54 H54A 120.3 . . ?
C53 C54 H54A 120.4 . . ?
C54 C55 C56 119.6(3) . . ?
C54 C55 H55A 120.2 . . ?
C56 C55 H55A 120.2 . . ?
C55 C56 C51 122.0(3) . . ?
C55 C56 H56A 119.0 . . ?
C51 C56 H56A 119.0 . . ?
C62 C57 C58 118.4(3) . . ?
C62 C57 C52 123.0(3) . . ?
C58 C57 C52 118.6(3) . . ?
C59 C58 C57 120.3(3) . . ?
C59 C58 H58A 119.8 . . ?
C57 C58 H58A 119.8 . . ?
C60 C59 C58 120.3(3) . . ?
C60 C59 H59A 119.8 . . ?
C58 C59 H59A 119.8 . . ?
C59 C60 C61 119.7(3) . . ?
C59 C60 H60A 120.1 . . ?
C61 C60 H60A 120.1 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C57 121.1(3) . . ?
C61 C62 H62A 119.5 . . ?
C57 C62 H62A 119.5 . . ?
C15 N1 C9 122.4(2) . . ?
C15 N1 C3 119.8(3) . . ?
C9 N1 C3 117.8(2) . . ?
C45 N2 C33 122.2(3) . . ?
C45 N2 C39 120.5(3) . . ?
C33 N2 C39 117.1(2) . . ?
Cl1 C63 C63 85(3) 3_675 3_675 ?
Cl1 C63 Cl1 106(3) 3_675 . ?
C63 C63 Cl1 21.2(5) 3_675 . ?
Cl1 C63 Cl2 19.4(17) 3_675 . ?
C63 C63 Cl2 93.8(15) 3_675 . ?
Cl1 C63 Cl2 114.0(12) . . ?
Cl1 C63 H63A 94.4 3_675 . ?
C63 C63 H63A 109.4 3_675 . ?
Cl1 C63 H63A 107.1 . . ?
Cl2 C63 H63A 107.5 . . ?
Cl1 C63 H63B 128.9 3_675 . ?
C63 C63 H63B 126.0 3_675 . ?
Cl1 C63 H63B 109.8 . . ?
Cl2 C63 H63B 110.1 . . ?
H63A C63 H63B 108.2 . . ?
C63 Cl1 Cl2 151(3) 3_675 3_675 ?
C63 Cl1 C63 74(3) 3_675 . ?
Cl2 Cl1 C63 117.1(6) 3_675 . ?
C63 Cl1 Cl1 56(2) 3_675 3_675 ?
Cl2 Cl1 Cl1 132.1(5) 3_675 3_675 ?
C63 Cl1 Cl1 17.6(7) . 3_675 ?
Cl1 Cl2 C63 9.9(9) 3_675 . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.051
