# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_tg_rm_6_15_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1873921'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
_audit_creation_date             2018-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H70 Y, B C24 F20'
_chemical_formula_sum            'C64 H70 B F20 Y'
_chemical_formula_weight         1318.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.336(2)
_cell_length_b                   11.5772(10)
_cell_length_c                   19.4333(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.0490(10)
_cell_angle_gamma                90
_cell_volume                     5910.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8212
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0518 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.9501. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33243
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.550
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4102
_reflns_number_total             5416
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         5416
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+12.6660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C11A, C12A, C13A, C14A, C15A, C16A, C21A, C22A, C23A, C24A, C25A, C26A, F12A,
 F13A, F14A, F15A, F16A, F22A, F23A, F24A, F25A, F26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11B, C12B, C13B, C14B, C15B, C16B, C21B, C22B, C23B, C24B, C25B, C26B, F12B,
 F13B, F14B, F15B, F16B, F22B, F23B, F24B, F25B, F26B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F12B)=Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(F16B)=Sof(F22B)=Sof(F23B)=
 Sof(F24B)=Sof(F25B)=Sof(F26B)=Sof(C11B)=Sof(C12B)=Sof(C13B)=Sof(C14B)=
 Sof(C15B)=Sof(C16B)=Sof(C21B)=Sof(C22B)=Sof(C23B)=Sof(C24B)=Sof(C25B)=
 Sof(C26B)=1-FVAR(1)
 Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F22A)=Sof(F23A)=
 Sof(F24A)=Sof(F25A)=Sof(F26A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=
 Sof(C15A)=Sof(C16A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(C25A)=
 Sof(C26A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C15(H15), C18(H18)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.7500 0.7500 0.5000 0.05627(19) Uani 1 2 d S T P . .
C1 C 0.80018(10) 0.5578(2) 0.53616(14) 0.0243(6) Uani 1 1 d . . . . .
C2 C 0.78631(10) 0.5584(2) 0.46011(14) 0.0254(6) Uani 1 1 d . . . . .
C3 C 0.81351(10) 0.6494(2) 0.43782(14) 0.0262(6) Uani 1 1 d . . . . .
C4 C 0.84455(10) 0.7040(2) 0.50096(15) 0.0281(6) Uani 1 1 d . . . . .
C5 C 0.83592(10) 0.6465(2) 0.56101(15) 0.0288(6) Uani 1 1 d . . . . .
C6 C 0.78295(11) 0.4631(2) 0.57967(16) 0.0316(7) Uani 1 1 d . . . . .
H6 H 0.7579 0.4144 0.5443 0.038 Uiso 1 1 calc R . . . .
C7 C 0.75563(11) 0.5060(3) 0.63240(17) 0.0349(7) Uani 1 1 d . . . . .
H7A H 0.7803 0.5405 0.6737 0.052 Uiso 1 1 calc GR . . . .
H7B H 0.7385 0.4412 0.6484 0.052 Uiso 1 1 calc GR . . . .
H7C H 0.7304 0.5642 0.6093 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.82737(11) 0.3827(2) 0.61614(15) 0.0308(6) Uani 1 1 d . . . . .
H8A H 0.8430 0.3523 0.5802 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.8146 0.3185 0.6391 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.8528 0.4262 0.6523 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.75615(13) 0.4678(3) 0.40795(17) 0.0402(8) Uani 1 1 d . . . . .
H9 H 0.7546 0.4967 0.3589 0.048 Uiso 1 1 calc R . . . .
C10 C 0.70172(12) 0.4482(3) 0.40860(17) 0.0408(8) Uani 1 1 d . . . . .
H10A H 0.7011 0.4109 0.4536 0.061 Uiso 1 1 calc GR . . . .
H10B H 0.6847 0.3984 0.3683 0.061 Uiso 1 1 calc GR . . . .
H10C H 0.6840 0.5225 0.4043 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.78580(13) 0.3530(2) 0.41661(16) 0.0389(7) Uani 1 1 d . . . . .
H11A H 0.8214 0.3685 0.4189 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.7708 0.3028 0.3756 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.7840 0.3148 0.4609 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.82037(12) 0.6732(3) 0.36319(15) 0.0347(7) Uani 1 1 d . . . . .
H12 H 0.8427 0.7429 0.3684 0.042 Uiso 1 1 calc R . . . .
C13 C 0.77221(12) 0.7013(3) 0.30331(15) 0.0323(7) Uani 1 1 d . . . . .
H13A H 0.7502 0.6330 0.2932 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.7816 0.7236 0.2600 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.7540 0.7651 0.3184 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.84974(12) 0.5740(3) 0.33940(16) 0.0348(7) Uani 1 1 d . . . . .
H14A H 0.8794 0.5534 0.3789 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.8611 0.5991 0.2981 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.8274 0.5067 0.3261 0.052 Uiso 1 1 calc GR . . . .
C15 C 0.88805(11) 0.7913(3) 0.50903(16) 0.0339(7) Uani 1 1 d . . . . .
H15 H 0.9020 0.8063 0.5615 0.041 Uiso 1 1 calc R . . . .
C16 C 0.87204(12) 0.9096(2) 0.47336(16) 0.0334(7) Uani 1 1 d . . . . .
H16A H 0.8588 0.8993 0.4215 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.9016 0.9612 0.4837 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.8455 0.9433 0.4922 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.93191(12) 0.7418(3) 0.4835(2) 0.0416(8) Uani 1 1 d . . . . .
H17A H 0.9405 0.6645 0.5038 0.062 Uiso 1 1 calc GR . . . .
H17B H 0.9617 0.7923 0.4992 0.062 Uiso 1 1 calc GR . . . .
H17C H 0.9216 0.7368 0.4311 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.86339(12) 0.6614(3) 0.64044(15) 0.0344(7) Uani 1 1 d . . . . .
H18 H 0.8471 0.6060 0.6669 0.041 Uiso 1 1 calc R . . . .
C19 C 0.85788(13) 0.7808(3) 0.67011(17) 0.0409(8) Uani 1 1 d . . . . .
H19A H 0.8787 0.8361 0.6525 0.061 Uiso 1 1 calc GR . . . .
H19B H 0.8692 0.7784 0.7225 0.061 Uiso 1 1 calc GR . . . .
H19C H 0.8221 0.8046 0.6544 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.91985(11) 0.6270(3) 0.65794(17) 0.0401(7) Uani 1 1 d . . . . .
H20A H 0.9227 0.5489 0.6399 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.9349 0.6286 0.7099 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.9379 0.6816 0.6351 0.060 Uiso 1 1 calc GR . . . .
F12A F 0.5736(4) 0.4264(8) 0.3772(5) 0.0286(16) Uani 0.472(15) 1 d . U . A 1
F13A F 0.6008(4) 0.3025(6) 0.4954(4) 0.0391(16) Uani 0.472(15) 1 d . U . A 1
F14A F 0.5588(4) 0.0897(8) 0.5028(5) 0.0457(19) Uani 0.472(15) 1 d . U . A 1
F15A F 0.4876(3) 0.0073(6) 0.3862(6) 0.0410(17) Uani 0.472(15) 1 d . U . A 1
F16A F 0.4606(2) 0.1264(5) 0.2658(5) 0.0311(15) Uani 0.472(15) 1 d . U . A 1
F22A F 0.48318(17) 0.6075(5) 0.1914(5) 0.0288(15) Uani 0.472(15) 1 d . U . A 1
F23A F 0.5462(3) 0.7260(7) 0.1380(5) 0.0385(17) Uani 0.472(15) 1 d . U . A 1
F24A F 0.6423(7) 0.646(2) 0.1483(16) 0.035(3) Uani 0.472(15) 1 d . U . A 1
F25A F 0.6721(7) 0.444(2) 0.2167(11) 0.030(3) Uani 0.472(15) 1 d . U . A 1
F26A F 0.6071(12) 0.315(3) 0.2640(17) 0.025(3) Uani 0.472(15) 1 d . U . A 1
F12B F 0.5930(3) 0.4270(7) 0.3814(5) 0.0272(14) Uani 0.528(15) 1 d . U . A 2
F13B F 0.6249(4) 0.3112(5) 0.5032(3) 0.0362(15) Uani 0.528(15) 1 d . U . A 2
F14B F 0.5777(3) 0.1108(6) 0.5245(4) 0.0380(15) Uani 0.528(15) 1 d . U . A 2
F15B F 0.4957(2) 0.0339(6) 0.4197(5) 0.0402(16) Uani 0.528(15) 1 d . U . A 2
F16B F 0.4615(2) 0.1515(6) 0.2992(5) 0.0345(16) Uani 0.528(15) 1 d . U . A 2
F22B F 0.48397(15) 0.5789(5) 0.1572(5) 0.0334(16) Uani 0.528(15) 1 d . U . A 2
F23B F 0.5530(3) 0.6975(7) 0.1141(4) 0.0383(16) Uani 0.528(15) 1 d . U . A 2
F24B F 0.6527(6) 0.6302(19) 0.1538(14) 0.029(2) Uani 0.528(15) 1 d . U . A 2
F25B F 0.6801(5) 0.4322(17) 0.2315(10) 0.026(2) Uani 0.528(15) 1 d . U . A 2
F26B F 0.6122(11) 0.310(3) 0.2728(15) 0.025(3) Uani 0.528(15) 1 d . U . A 2
C11A C 0.5176(5) 0.2812(12) 0.3120(7) 0.018(2) Uani 0.472(15) 1 d . U . A 1
C12A C 0.5506(5) 0.3205(10) 0.3743(7) 0.022(2) Uani 0.472(15) 1 d . U . A 1
C13A C 0.5660(5) 0.2600(11) 0.4390(7) 0.029(2) Uani 0.472(15) 1 d . U . A 1
C14A C 0.5441(5) 0.1518(8) 0.4428(6) 0.027(2) Uani 0.472(15) 1 d . U . A 1
C15A C 0.5096(4) 0.1106(8) 0.3827(6) 0.026(2) Uani 0.472(15) 1 d . U . A 1
C16A C 0.4959(5) 0.1749(8) 0.3218(6) 0.0227(19) Uani 0.472(15) 1 d . U . A 1
C21A C 0.5398(9) 0.453(2) 0.2309(16) 0.022(3) Uani 0.472(15) 1 d . U . A 1
C22A C 0.5294(5) 0.5583(10) 0.1979(6) 0.021(2) Uani 0.472(15) 1 d . U . A 1
C23A C 0.5605(5) 0.6222(12) 0.1689(8) 0.027(3) Uani 0.472(15) 1 d . U . A 1
C24A C 0.6082(6) 0.5853(14) 0.1721(10) 0.023(3) Uani 0.472(15) 1 d . U . A 1
C25A C 0.6248(8) 0.4845(17) 0.2070(12) 0.022(3) Uani 0.472(15) 1 d . U . A 1
C26A C 0.5881(8) 0.416(2) 0.2342(16) 0.018(3) Uani 0.472(15) 1 d . U . A 1
C11B C 0.5257(5) 0.2951(10) 0.3323(6) 0.019(2) Uani 0.528(15) 1 d . U . A 2
C12B C 0.5667(4) 0.3298(9) 0.3880(5) 0.018(2) Uani 0.528(15) 1 d . U . A 2
C13B C 0.5839(4) 0.2701(9) 0.4511(6) 0.0247(19) Uani 0.528(15) 1 d . U . A 2
C14B C 0.5613(4) 0.1710(8) 0.4625(5) 0.0262(19) Uani 0.528(15) 1 d . U . A 2
C15B C 0.5195(4) 0.1312(7) 0.4104(6) 0.0239(18) Uani 0.528(15) 1 d . U . A 2
C16B C 0.5037(4) 0.1937(8) 0.3478(6) 0.028(2) Uani 0.528(15) 1 d . U . A 2
C21B C 0.5455(7) 0.4414(16) 0.2225(14) 0.015(3) Uani 0.528(15) 1 d . U . A 2
C22B C 0.5323(4) 0.5381(9) 0.1777(6) 0.023(2) Uani 0.528(15) 1 d . U . A 2
C23B C 0.5680(5) 0.6028(10) 0.1545(7) 0.024(2) Uani 0.528(15) 1 d . U . A 2
C24B C 0.6181(5) 0.5664(13) 0.1747(8) 0.018(2) Uani 0.528(15) 1 d . U . A 2
C25B C 0.6303(7) 0.4664(13) 0.2144(10) 0.015(2) Uani 0.528(15) 1 d . U . A 2
C26B C 0.5964(6) 0.4088(19) 0.2354(14) 0.016(3) Uani 0.528(15) 1 d . U . A 2
B1 B 0.5000 0.3666(4) 0.2500 0.0273(10) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C1 2.606(3) 7_666 ?
Y1 C1 2.607(3) . ?
Y1 C2 2.633(3) 7_666 ?
Y1 C2 2.633(3) . ?
Y1 C3 2.644(3) . ?
Y1 C3 2.644(3) 7_666 ?
Y1 C4 2.634(3) 7_666 ?
Y1 C4 2.634(3) . ?
Y1 C5 2.611(3) 7_666 ?
Y1 C5 2.611(3) . ?
C1 C2 1.421(4) . ?
C1 C5 1.407(4) . ?
C1 C6 1.536(4) . ?
C2 C3 1.424(4) . ?
C2 C9 1.532(4) . ?
C3 C4 1.432(4) . ?
C3 C12 1.538(4) . ?
C4 C5 1.419(4) . ?
C4 C15 1.535(4) . ?
C5 C18 1.528(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.509(4) . ?
C6 C8 1.538(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.509(4) . ?
C9 C11 1.541(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.532(4) . ?
C12 C14 1.543(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.543(4) . ?
C15 C17 1.530(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.521(4) . ?
C18 C20 1.538(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F12A C12A 1.372(12) . ?
F13A C13A 1.331(11) . ?
F14A C14A 1.333(11) . ?
F15A C15A 1.349(10) . ?
F16A C16A 1.360(10) . ?
F22A C22A 1.360(12) . ?
F23A C23A 1.352(13) . ?
F24A C24A 1.35(2) . ?
F25A C25A 1.338(19) . ?
F26A C26A 1.34(3) . ?
F12B C12B 1.362(11) . ?
F13B C13B 1.372(10) . ?
F14B C14B 1.357(9) . ?
F15B C15B 1.338(9) . ?
F16B C16B 1.364(8) . ?
F22B C22B 1.355(11) . ?
F23B C23B 1.344(11) . ?
F24B C24B 1.347(19) . ?
F25B C25B 1.367(16) . ?
F26B C26B 1.36(2) . ?
C11A C12A 1.372(12) . ?
C11A C16A 1.403(14) . ?
C11A B1 1.529(14) . ?
C12A C13A 1.398(15) . ?
C13A C14A 1.400(14) . ?
C14A C15A 1.368(12) . ?
C15A C16A 1.360(12) . ?
C21A C22A 1.38(2) . ?
C21A C26A 1.370(19) . ?
C21A B1 1.59(2) . ?
C22A C23A 1.362(15) . ?
C23A C24A 1.357(15) . ?
C24A C25A 1.364(17) . ?
C25A C26A 1.49(3) . ?
C11B C12B 1.385(11) . ?
C11B C16B 1.389(13) . ?
C11B B1 1.765(12) . ?
C12B C13B 1.371(12) . ?
C13B C14B 1.349(12) . ?
C14B C15B 1.380(11) . ?
C15B C16B 1.378(11) . ?
C21B C22B 1.404(19) . ?
C21B C26B 1.396(16) . ?
C21B B1 1.718(17) . ?
C22B C23B 1.400(13) . ?
C23B C24B 1.382(13) . ?
C24B C25B 1.381(15) . ?
C25B C26B 1.30(2) . ?
B1 C11A 1.529(14) 2_655 ?
B1 C21A 1.59(2) 2_655 ?
B1 C11B 1.765(12) 2_655 ?
B1 C21B 1.718(17) 2_655 ?

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
C1 Y1 C1 180.0 7_666 . ?
C1 Y1 C2 148.54(8) . 7_666 ?
C1 Y1 C2 31.46(8) . . ?
C1 Y1 C2 31.46(8) 7_666 7_666 ?
C1 Y1 C2 148.54(8) 7_666 . ?
C1 Y1 C3 51.98(8) 7_666 7_666 ?
C1 Y1 C3 51.98(8) . . ?
C1 Y1 C3 128.02(8) 7_666 . ?
C1 Y1 C3 128.02(8) . 7_666 ?
C1 Y1 C4 128.07(8) 7_666 . ?
C1 Y1 C4 128.07(8) . 7_666 ?
C1 Y1 C4 51.93(8) . . ?
C1 Y1 C4 51.93(8) 7_666 7_666 ?
C1 Y1 C5 148.70(9) . 7_666 ?
C1 Y1 C5 148.70(9) 7_666 . ?
C1 Y1 C5 31.30(9) . . ?
C1 Y1 C5 31.30(9) 7_666 7_666 ?
C2 Y1 C2 180.0 7_666 . ?
C2 Y1 C3 31.32(8) 7_666 7_666 ?
C2 Y1 C3 148.68(8) 7_666 . ?
C2 Y1 C3 148.68(8) . 7_666 ?
C2 Y1 C3 31.32(8) . . ?
C2 Y1 C4 128.11(8) 7_666 . ?
C2 Y1 C4 51.89(8) . . ?
C2 Y1 C4 51.89(8) 7_666 7_666 ?
C2 Y1 C4 128.11(8) . 7_666 ?
C3 Y1 C3 180.0 7_666 . ?
C4 Y1 C3 148.52(9) 7_666 . ?
C4 Y1 C3 31.48(9) 7_666 7_666 ?
C4 Y1 C3 31.48(9) . . ?
C4 Y1 C3 148.52(9) . 7_666 ?
C4 Y1 C4 180.0 . 7_666 ?
C5 Y1 C2 51.83(8) 7_666 7_666 ?
C5 Y1 C2 51.83(8) . . ?
C5 Y1 C2 128.17(8) 7_666 . ?
C5 Y1 C2 128.17(8) . 7_666 ?
C5 Y1 C3 51.94(8) 7_666 7_666 ?
C5 Y1 C3 51.94(8) . . ?
C5 Y1 C3 128.06(8) . 7_666 ?
C5 Y1 C3 128.06(8) 7_666 . ?
C5 Y1 C4 148.61(9) 7_666 . ?
C5 Y1 C4 31.39(9) 7_666 7_666 ?
C5 Y1 C4 31.39(9) . . ?
C5 Y1 C4 148.61(9) . 7_666 ?
C5 Y1 C5 180.00(11) . 7_666 ?
C2 C1 Y1 75.28(15) . . ?
C2 C1 C6 122.8(2) . . ?
C5 C1 Y1 74.54(15) . . ?
C5 C1 C2 108.3(2) . . ?
C5 C1 C6 128.4(2) . . ?
C6 C1 Y1 122.62(17) . . ?
C1 C2 Y1 73.26(14) . . ?
C1 C2 C3 108.0(2) . . ?
C1 C2 C9 128.7(3) . . ?
C3 C2 Y1 74.77(15) . . ?
C3 C2 C9 122.4(2) . . ?
C9 C2 Y1 126.46(19) . . ?
C2 C3 Y1 73.91(14) . . ?
C2 C3 C4 107.6(2) . . ?
C2 C3 C12 129.0(3) . . ?
C4 C3 Y1 73.88(15) . . ?
C4 C3 C12 122.1(2) . . ?
C12 C3 Y1 128.25(18) . . ?
C3 C4 Y1 74.65(15) . . ?
C3 C4 C15 129.6(3) . . ?
C5 C4 Y1 73.43(15) . . ?
C5 C4 C3 107.7(2) . . ?
C5 C4 C15 121.7(3) . . ?
C15 C4 Y1 126.79(19) . . ?
C1 C5 Y1 74.16(15) . . ?
C1 C5 C4 108.5(2) . . ?
C1 C5 C18 122.0(3) . . ?
C4 C5 Y1 75.17(16) . . ?
C4 C5 C18 129.1(3) . . ?
C18 C5 Y1 122.40(18) . . ?
C1 C6 H6 106.2 . . ?
C1 C6 C8 111.2(2) . . ?
C7 C6 C1 115.1(2) . . ?
C7 C6 H6 106.2 . . ?
C7 C6 C8 111.2(2) . . ?
C8 C6 H6 106.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9 106.0 . . ?
C2 C9 C11 110.4(3) . . ?
C10 C9 C2 116.7(3) . . ?
C10 C9 H9 106.0 . . ?
C10 C9 C11 111.0(3) . . ?
C11 C9 H9 106.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 H12 106.2 . . ?
C3 C12 C14 111.0(2) . . ?
C13 C12 C3 116.8(2) . . ?
C13 C12 H12 106.2 . . ?
C13 C12 C14 109.8(2) . . ?
C14 C12 H12 106.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 H15 106.5 . . ?
C4 C15 C16 115.0(2) . . ?
C16 C15 H15 106.5 . . ?
C17 C15 C4 112.0(2) . . ?
C17 C15 H15 106.5 . . ?
C17 C15 C16 109.7(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 H18 106.4 . . ?
C5 C18 C20 112.1(2) . . ?
C19 C18 C5 114.4(2) . . ?
C19 C18 H18 106.4 . . ?
C19 C18 C20 110.5(3) . . ?
C20 C18 H18 106.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12A C11A C16A 111.8(10) . . ?
C12A C11A B1 117.9(9) . . ?
C16A C11A B1 128.4(9) . . ?
F12A C12A C13A 112.9(10) . . ?
C11A C12A F12A 121.0(10) . . ?
C11A C12A C13A 126.0(10) . . ?
F13A C13A C12A 121.6(10) . . ?
F13A C13A C14A 120.4(10) . . ?
C12A C13A C14A 118.0(9) . . ?
F14A C14A C13A 120.0(10) . . ?
F14A C14A C15A 121.9(9) . . ?
C15A C14A C13A 118.1(9) . . ?
F15A C15A C14A 118.6(8) . . ?
F15A C15A C16A 120.6(8) . . ?
C16A C15A C14A 120.8(9) . . ?
F16A C16A C11A 119.1(8) . . ?
F16A C16A C15A 115.8(8) . . ?
C15A C16A C11A 125.0(9) . . ?
C22A C21A B1 126.7(15) . . ?
C26A C21A C22A 111.8(17) . . ?
C26A C21A B1 120.4(16) . . ?
F22A C22A C21A 118.9(12) . . ?
F22A C22A C23A 113.9(10) . . ?
C23A C22A C21A 127.2(12) . . ?
F23A C23A C22A 121.9(10) . . ?
F23A C23A C24A 117.2(11) . . ?
C24A C23A C22A 120.9(12) . . ?
F24A C24A C23A 124.5(13) . . ?
F24A C24A C25A 116.9(14) . . ?
C23A C24A C25A 118.3(15) . . ?
F25A C25A C24A 122.9(17) . . ?
F25A C25A C26A 118.9(15) . . ?
C24A C25A C26A 118.1(15) . . ?
F26A C26A C21A 123(2) . . ?
F26A C26A C25A 113.5(18) . . ?
C21A C26A C25A 123.4(18) . . ?
C12B C11B C16B 112.3(8) . . ?
C12B C11B B1 127.3(8) . . ?
C16B C11B B1 120.4(8) . . ?
F12B C12B C11B 120.0(8) . . ?
F12B C12B C13B 116.1(7) . . ?
C13B C12B C11B 123.9(9) . . ?
C12B C13B F13B 119.6(7) . . ?
C14B C13B F13B 119.4(8) . . ?
C14B C13B C12B 121.0(9) . . ?
F14B C14B C15B 118.8(7) . . ?
C13B C14B F14B 121.9(8) . . ?
C13B C14B C15B 119.2(8) . . ?
F15B C15B C14B 121.2(7) . . ?
F15B C15B C16B 121.1(9) . . ?
C16B C15B C14B 117.7(7) . . ?
F16B C16B C11B 119.1(8) . . ?
F16B C16B C15B 114.9(8) . . ?
C15B C16B C11B 126.0(8) . . ?
C22B C21B B1 120.7(12) . . ?
C26B C21B C22B 113.6(13) . . ?
C26B C21B B1 125.4(13) . . ?
F22B C22B C21B 121.5(10) . . ?
F22B C22B C23B 115.4(9) . . ?
C23B C22B C21B 122.9(11) . . ?
F23B C23B C22B 119.8(10) . . ?
F23B C23B C24B 122.1(10) . . ?
C24B C23B C22B 118.0(10) . . ?
F24B C24B C23B 118.0(12) . . ?
F24B C24B C25B 123.2(11) . . ?
C25B C24B C23B 118.8(12) . . ?
F25B C25B C24B 116.7(13) . . ?
C26B C25B F25B 121.7(13) . . ?
C26B C25B C24B 121.6(14) . . ?
F26B C26B C21B 118.5(19) . . ?
C25B C26B F26B 116.9(16) . . ?
C25B C26B C21B 124.7(16) . . ?
C11A B1 C11A 99.5(10) . 2_655 ?
C11A B1 C21A 107.9(12) 2_655 . ?
C11A B1 C21A 120.0(11) . . ?
C11A B1 C21A 120.0(11) 2_655 2_655 ?
C11A B1 C21A 107.9(12) . 2_655 ?
C21A B1 C21A 102.7(15) . 2_655 ?
C11B B1 C11B 124.0(8) . 2_655 ?
C21B B1 C11B 112.1(9) 2_655 2_655 ?
C21B B1 C11B 112.1(9) . . ?
C21B B1 C11B 95.5(10) . 2_655 ?
C21B B1 C11B 95.5(10) 2_655 . ?
C21B B1 C21B 119.5(12) . 2_655 ?

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

data_tg_rm_7_56_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1873923'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H66 Y, B C24 F20'
_chemical_formula_sum            'C62 H66 B F20 Y'
_chemical_formula_weight         1290.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0163(5)
_cell_length_b                   23.1163(8)
_cell_length_c                   16.7813(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.9020(10)
_cell_angle_gamma                90
_cell_volume                     5824.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.712
_cell_measurement_theta_min      2.224
_shelx_estimated_absorpt_T_max   0.9705
_shelx_estimated_absorpt_T_min   0.8859
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0608 before and 0.0437 after correction. 
The Ratio of minimum to maximum transmission is 0.9128. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        21.036
_diffrn_reflns_theta_max         21.036
_diffrn_reflns_theta_min         1.500
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5070
_reflns_number_total             6283
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²+16.1279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_vrf_THETM01_tg_rm_7_56_1_0m     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Diffraction rapidly decayed at high resolution, possibly 
due to the quality of the crystal. The R(int) value rapidly increased 
as the resolution increased. The data were cut at 0.99 angstroms 
where R(int) > 0.3
;
_olex2_refinement_description    
;
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Rigid bond restraints 
 C41B, C46B, C45B, C44B, C43B, C42B, F46B, F45B, F44B, F43B, F42B 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 
3. Rigid body (RIGU) restrains 
 C27, C28, C29, C29A 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 C10, C8, C9 
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002 
4. Others 
 Sof(H27A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1) 
 Sof(H27)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1) 
5.a Ternary CH refined with riding coordinates: 
 C8(H8), C11(H11), C14(H14), C17(H17), C27(H27), C27(H27A), C30(H30), C33(H33), 
  C36(H36) 
5.b Secondary CH2 refined with riding coordinates: 
 C6(H6A,H6B), C25(H25A,H25B) 
5.c Me refined with riding coordinates: 
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), 
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C28(H28A,H28B, 
 H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A, 
 H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C29(H29A,H29B,H29C), 
 C29A(H29D,H29E,H29F) 
5.d Idealised Me refined as rotating group: 
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.23673(4) 0.66189(3) 0.41923(5) 0.0680(3) Uani 1 1 d . . . . .
C1 C 0.3978(4) 0.6237(3) 0.4449(4) 0.0523(16) Uani 1 1 d . . . . .
C2 C 0.3861(4) 0.6171(3) 0.3621(3) 0.0452(15) Uani 1 1 d . . . . .
C3 C 0.3166(4) 0.5764(3) 0.3491(3) 0.0480(15) Uani 1 1 d . . . . .
C4 C 0.2865(4) 0.5577(2) 0.4234(4) 0.0464(15) Uani 1 1 d . . . . .
C5 C 0.3370(4) 0.5869(3) 0.4833(3) 0.0502(16) Uani 1 1 d . . . . .
C6 C 0.4702(5) 0.6598(5) 0.4889(6) 0.111(4) Uani 1 1 d . . . . .
H6A H 0.4816 0.6956 0.4583 0.133 Uiso 1 1 calc R . . . .
H6B H 0.4481 0.6712 0.5419 0.133 Uiso 1 1 calc R . . . .
C7 C 0.5548(5) 0.6275(5) 0.4993(5) 0.119(4) Uani 1 1 d . . . . .
H7A H 0.5985 0.6519 0.5273 0.178 Uiso 1 1 calc R . . . .
H7B H 0.5441 0.5924 0.5305 0.178 Uiso 1 1 calc R . . . .
H7C H 0.5776 0.6168 0.4469 0.178 Uiso 1 1 calc R . . . .
C8 C 0.4485(5) 0.6409(3) 0.2966(5) 0.089(2) Uani 1 1 d . U . . .
H8 H 0.4101 0.6401 0.2473 0.106 Uiso 1 1 calc R . . . .
C9 C 0.5201(5) 0.5968(4) 0.2795(4) 0.081(2) Uani 1 1 d . U . . .
H9A H 0.4938 0.5580 0.2783 0.121 Uiso 1 1 calc R . . . .
H9B H 0.5466 0.6052 0.2277 0.121 Uiso 1 1 calc R . . . .
H9C H 0.5663 0.5985 0.3213 0.121 Uiso 1 1 calc R . . . .
C10 C 0.4802(7) 0.7006(4) 0.2998(10) 0.199(7) Uani 1 1 d . U . . .
H10A H 0.4361 0.7247 0.3265 0.298 Uiso 1 1 calc GR . . . .
H10B H 0.4888 0.7149 0.2455 0.298 Uiso 1 1 calc GR . . . .
H10C H 0.5369 0.7021 0.3294 0.298 Uiso 1 1 calc GR . . . .
C11 C 0.2916(5) 0.5510(4) 0.2668(4) 0.086(3) Uani 1 1 d . . . . .
H11 H 0.3276 0.5748 0.2295 0.103 Uiso 1 1 calc R . . . .
C12 C 0.3287(7) 0.4916(4) 0.2559(6) 0.137(4) Uani 1 1 d . . . . .
H12A H 0.3899 0.4903 0.2770 0.205 Uiso 1 1 calc R . . . .
H12B H 0.2921 0.4636 0.2845 0.205 Uiso 1 1 calc R . . . .
H12C H 0.3285 0.4819 0.1991 0.205 Uiso 1 1 calc R . . . .
C13 C 0.1991(6) 0.5611(5) 0.2382(5) 0.153(6) Uani 1 1 d . . . . .
H13A H 0.1824 0.6013 0.2486 0.230 Uiso 1 1 calc R . . . .
H13B H 0.1950 0.5535 0.1808 0.230 Uiso 1 1 calc R . . . .
H13C H 0.1586 0.5351 0.2663 0.230 Uiso 1 1 calc R . . . .
C14 C 0.2109(6) 0.5158(3) 0.4367(5) 0.090(3) Uani 1 1 d . . . . .
H14 H 0.1921 0.5103 0.3798 0.108 Uiso 1 1 calc R . . . .
C15 C 0.2297(7) 0.4565(4) 0.4554(9) 0.165(6) Uani 1 1 d . . . . .
H15A H 0.2864 0.4453 0.4318 0.248 Uiso 1 1 calc R . . . .
H15B H 0.2335 0.4517 0.5134 0.248 Uiso 1 1 calc R . . . .
H15C H 0.1819 0.4319 0.4338 0.248 Uiso 1 1 calc R . . . .
C16 C 0.1296(5) 0.5435(4) 0.4649(5) 0.096(3) Uani 1 1 d . . . . .
H16A H 0.1395 0.5578 0.5193 0.144 Uiso 1 1 calc GR . . . .
H16B H 0.0808 0.5153 0.4645 0.144 Uiso 1 1 calc GR . . . .
H16C H 0.1140 0.5759 0.4298 0.144 Uiso 1 1 calc GR . . . .
C17 C 0.3261(7) 0.5801(5) 0.5712(4) 0.108(3) Uani 1 1 d . . . . .
H17 H 0.2808 0.5486 0.5656 0.130 Uiso 1 1 calc R . . . .
C18 C 0.3923(7) 0.5427(6) 0.6145(5) 0.145(5) Uani 1 1 d . . . . .
H18A H 0.4259 0.5200 0.5758 0.218 Uiso 1 1 calc R . . . .
H18B H 0.4334 0.5671 0.6455 0.218 Uiso 1 1 calc R . . . .
H18C H 0.3609 0.5165 0.6503 0.218 Uiso 1 1 calc R . . . .
C19 C 0.2675(7) 0.6180(6) 0.6115(5) 0.149(5) Uani 1 1 d . . . . .
H19A H 0.3023 0.6457 0.6434 0.224 Uiso 1 1 calc GR . . . .
H19B H 0.2291 0.5955 0.6466 0.224 Uiso 1 1 calc GR . . . .
H19C H 0.2307 0.6390 0.5724 0.224 Uiso 1 1 calc GR . . . .
C20 C 0.2329(4) 0.7728(3) 0.3976(4) 0.0563(17) Uani 1 1 d . . . . .
C21 C 0.1808(4) 0.7491(3) 0.3358(3) 0.0510(16) Uani 1 1 d . . . . .
C22 C 0.1042(4) 0.7244(2) 0.3694(4) 0.0471(15) Uani 1 1 d . . . . .
C23 C 0.1093(4) 0.7336(2) 0.4529(4) 0.0482(16) Uani 1 1 d . . . . .
C24 C 0.1889(4) 0.7635(3) 0.4704(4) 0.0545(17) Uani 1 1 d . . . . .
C25 C 0.3149(5) 0.8115(3) 0.3885(6) 0.100(3) Uani 1 1 d . . . . .
H25A H 0.3483 0.8130 0.4398 0.120 Uiso 1 1 calc R . . . .
H25B H 0.3546 0.7946 0.3481 0.120 Uiso 1 1 calc R . . . .
C26 C 0.2894(7) 0.8720(3) 0.3637(6) 0.117(3) Uani 1 1 d . . . . .
H26A H 0.3433 0.8956 0.3585 0.176 Uiso 1 1 calc R . . . .
H26B H 0.2573 0.8708 0.3124 0.176 Uiso 1 1 calc R . . . .
H26C H 0.2510 0.8891 0.4041 0.176 Uiso 1 1 calc R . . . .
C27 C 0.2037(6) 0.7538(4) 0.2477(4) 0.096(3) Uani 1 1 d . U . . .
H27 H 0.2629 0.7733 0.2525 0.115 Uiso 0.655(15) 1 calc R . P A 1
H27A H 0.1771 0.7174 0.2256 0.115 Uiso 0.345(15) 1 calc R . P A 2
C28 C 0.1529(6) 0.7994(4) 0.2022(4) 0.099(3) Uani 1 1 d . U . . .
H28A H 0.1409 0.8322 0.2375 0.149 Uiso 1 1 calc R . . . .
H28B H 0.1882 0.8126 0.1571 0.149 Uiso 1 1 calc R . . . .
H28C H 0.0964 0.7833 0.1825 0.149 Uiso 1 1 calc R . . . .
C30 C 0.0265(5) 0.7019(3) 0.3182(5) 0.088(3) Uani 1 1 d . . . . .
H30 H 0.0530 0.7014 0.2640 0.106 Uiso 1 1 calc R . . . .
C31 C -0.0457(4) 0.7464(3) 0.3083(4) 0.0612(18) Uani 1 1 d . . . . .
H31A H -0.0188 0.7848 0.3030 0.092 Uiso 1 1 calc R . . . .
H31B H -0.0814 0.7377 0.2604 0.092 Uiso 1 1 calc R . . . .
H31C H -0.0840 0.7459 0.3550 0.092 Uiso 1 1 calc R . . . .
C32 C -0.0023(5) 0.6419(3) 0.3271(5) 0.075(2) Uani 1 1 d . . . . .
H32A H 0.0501 0.6168 0.3331 0.113 Uiso 1 1 calc R . . . .
H32B H -0.0394 0.6384 0.3743 0.113 Uiso 1 1 calc R . . . .
H32C H -0.0368 0.6302 0.2797 0.113 Uiso 1 1 calc R . . . .
C33 C 0.0302(5) 0.7218(3) 0.5072(5) 0.078(2) Uani 1 1 d . . . . .
H33 H -0.0149 0.7044 0.4699 0.094 Uiso 1 1 calc R . . . .
C34 C -0.0142(5) 0.7772(3) 0.5330(4) 0.069(2) Uani 1 1 d . . . . .
H34A H -0.0174 0.8041 0.4879 0.104 Uiso 1 1 calc R . . . .
H34B H -0.0745 0.7687 0.5511 0.104 Uiso 1 1 calc R . . . .
H34C H 0.0204 0.7947 0.5766 0.104 Uiso 1 1 calc R . . . .
C35 C 0.0389(6) 0.6779(3) 0.5700(5) 0.091(3) Uani 1 1 d . . . . .
H35A H 0.0682 0.6435 0.5486 0.137 Uiso 1 1 calc R . . . .
H35B H 0.0746 0.6934 0.6144 0.137 Uiso 1 1 calc R . . . .
H35C H -0.0204 0.6673 0.5889 0.137 Uiso 1 1 calc R . . . .
C36 C 0.2159(6) 0.7847(3) 0.5531(5) 0.090(3) Uani 1 1 d . . . . .
H36 H 0.1700 0.7681 0.5891 0.108 Uiso 1 1 calc R . . . .
C37 C 0.2081(8) 0.8490(3) 0.5638(5) 0.122(4) Uani 1 1 d . . . . .
H37A H 0.1502 0.8621 0.5430 0.183 Uiso 1 1 calc R . . . .
H37B H 0.2132 0.8584 0.6207 0.183 Uiso 1 1 calc R . . . .
H37C H 0.2558 0.8683 0.5349 0.183 Uiso 1 1 calc R . . . .
C38 C 0.3026(7) 0.7600(5) 0.5832(7) 0.155(5) Uani 1 1 d . . . . .
H38A H 0.3031 0.7181 0.5743 0.233 Uiso 1 1 calc R . . . .
H38B H 0.3520 0.7778 0.5546 0.233 Uiso 1 1 calc R . . . .
H38C H 0.3093 0.7679 0.6403 0.233 Uiso 1 1 calc R . . . .
C29 C 0.2295(8) 0.7025(5) 0.2124(6) 0.090(4) Uani 0.655(15) 1 d . U P A 1
H29A H 0.2617 0.6787 0.2517 0.135 Uiso 0.655(15) 1 calc R . P A 1
H29B H 0.1767 0.6816 0.1931 0.135 Uiso 0.655(15) 1 calc R . P A 1
H29C H 0.2685 0.7109 0.1676 0.135 Uiso 0.655(15) 1 calc R . P A 1
C29A C 0.2985(16) 0.7528(11) 0.2113(10) 0.088(8) Uani 0.345(15) 1 d . U P A 2
H29D H 0.3350 0.7236 0.2388 0.133 Uiso 0.345(15) 1 calc R . P A 2
H29E H 0.2939 0.7433 0.1545 0.133 Uiso 0.345(15) 1 calc R . P A 2
H29F H 0.3262 0.7909 0.2179 0.133 Uiso 0.345(15) 1 calc R . P A 2
F12B F 0.5786(2) 0.79842(16) 0.5038(2) 0.0626(10) Uani 1 1 d . . . . .
F13B F 0.4718(3) 0.8337(2) 0.6159(2) 0.0893(14) Uani 1 1 d . . . . .
F14B F 0.4623(3) 0.9471(2) 0.6572(2) 0.0958(15) Uani 1 1 d . . . . .
F15B F 0.5683(3) 1.02486(18) 0.5830(2) 0.0834(13) Uani 1 1 d . . . . .
F16B F 0.6809(2) 0.99041(14) 0.4714(2) 0.0618(10) Uani 1 1 d . . . . .
F22B F 0.6810(2) 0.79972(15) 0.25679(19) 0.0584(9) Uani 1 1 d . . . . .
F23B F 0.7084(3) 0.68758(17) 0.2513(2) 0.0895(13) Uani 1 1 d . . . . .
F24B F 0.7643(3) 0.62775(15) 0.3822(3) 0.0961(15) Uani 1 1 d . . . . .
F25B F 0.7921(3) 0.68557(15) 0.5217(2) 0.0758(12) Uani 1 1 d . . . . .
F26B F 0.7631(2) 0.79865(13) 0.53041(19) 0.0517(8) Uani 1 1 d . . . . .
F32B F 0.8010(2) 0.91932(13) 0.56257(19) 0.0515(8) Uani 1 1 d . . . . .
F33B F 0.9717(2) 0.94390(15) 0.5771(3) 0.0716(11) Uani 1 1 d . . . . .
F34B F 1.0809(2) 0.93802(16) 0.4495(3) 0.0836(13) Uani 1 1 d . . . . .
F35B F 1.0132(2) 0.90164(16) 0.3060(3) 0.0787(12) Uani 1 1 d . . . . .
F36B F 0.8422(2) 0.87355(14) 0.2910(2) 0.0563(9) Uani 1 1 d . . . . .
F42B F 0.7631(3) 0.98282(15) 0.3116(2) 0.0741(11) Uani 1 1 d . U . . .
F43B F 0.6690(4) 1.0291(2) 0.1931(3) 0.1184(19) Uani 1 1 d . U . . .
F44B F 0.5092(4) 0.9849(3) 0.1469(3) 0.130(2) Uani 1 1 d . U . . .
F45B F 0.4435(3) 0.8915(2) 0.2237(2) 0.1081(17) Uani 1 1 d . U . . .
F46B F 0.5367(2) 0.84229(19) 0.3420(2) 0.0710(11) Uani 1 1 d . U . . .
C11B C 0.6388(4) 0.8924(2) 0.4823(3) 0.0416(14) Uani 1 1 d . . . . .
C12B C 0.5818(4) 0.8555(3) 0.5209(3) 0.0500(16) Uani 1 1 d . . . . .
C13B C 0.5243(4) 0.8733(4) 0.5793(4) 0.0604(18) Uani 1 1 d . . . . .
C14B C 0.5187(5) 0.9295(4) 0.6005(4) 0.067(2) Uani 1 1 d . . . . .
C15B C 0.5719(5) 0.9682(3) 0.5630(4) 0.0599(19) Uani 1 1 d . . . . .
C16B C 0.6295(4) 0.9490(3) 0.5056(3) 0.0466(15) Uani 1 1 d . . . . .
C21B C 0.7182(3) 0.8063(2) 0.3949(3) 0.0402(14) Uani 1 1 d . . . . .
C22B C 0.7065(4) 0.7745(3) 0.3256(4) 0.0464(15) Uani 1 1 d . . . . .
C23B C 0.7208(5) 0.7154(3) 0.3209(4) 0.0603(18) Uani 1 1 d . . . . .
C24B C 0.7493(5) 0.6853(3) 0.3867(5) 0.066(2) Uani 1 1 d . . . . .
C25B C 0.7632(4) 0.7142(3) 0.4559(4) 0.0570(17) Uani 1 1 d . . . . .
C26B C 0.7480(4) 0.7728(2) 0.4587(4) 0.0462(15) Uani 1 1 d . . . . .
C31B C 0.8100(4) 0.8972(2) 0.4247(3) 0.0416(14) Uani 1 1 d . . . . .
C32B C 0.8491(4) 0.9146(2) 0.4962(4) 0.0459(15) Uani 1 1 d . . . . .
C33B C 0.9391(4) 0.9284(2) 0.5053(4) 0.0552(17) Uani 1 1 d . . . . .
C34B C 0.9934(4) 0.9248(3) 0.4412(5) 0.0608(18) Uani 1 1 d . . . . .
C35B C 0.9599(4) 0.9064(3) 0.3700(5) 0.0583(18) Uani 1 1 d . . . . .
C36B C 0.8708(4) 0.8928(2) 0.3641(4) 0.0478(15) Uani 1 1 d . . . . .
C41B C 0.6569(4) 0.9086(3) 0.3316(3) 0.0517(15) Uani 1 1 d . U . . .
C42B C 0.6849(5) 0.9564(3) 0.2920(4) 0.0645(17) Uani 1 1 d . U . . .
C43B C 0.6367(6) 0.9833(3) 0.2290(4) 0.080(2) Uani 1 1 d . U . . .
C44B C 0.5562(7) 0.9591(4) 0.2084(4) 0.088(2) Uani 1 1 d . U . . .
C45B C 0.5238(5) 0.9126(4) 0.2461(5) 0.0801(19) Uani 1 1 d . U . . .
C46B C 0.5727(4) 0.8880(3) 0.3068(4) 0.0583(16) Uani 1 1 d . U . . .
B1 B 0.7063(4) 0.8766(3) 0.4079(4) 0.0402(16) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C1 2.604(6) . ?
Y1 C2 2.663(5) . ?
Y1 C3 2.602(6) . ?
Y1 C4 2.523(5) . ?
Y1 C5 2.525(5) . ?
Y1 C20 2.589(6) . ?
Y1 C21 2.587(6) . ?
Y1 C22 2.587(5) . ?
Y1 C23 2.601(5) . ?
Y1 C24 2.607(6) . ?
C1 C2 1.405(8) . ?
C1 C5 1.410(9) . ?
C1 C6 1.550(9) . ?
C2 C3 1.419(8) . ?
C2 C8 1.556(9) . ?
C3 C4 1.402(8) . ?
C3 C11 1.541(9) . ?
C4 C5 1.421(8) . ?
C4 C14 1.512(9) . ?
C5 C17 1.495(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.480(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.513(10) . ?
C8 C10 1.459(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.493(12) . ?
C11 C13 1.481(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.433(10) . ?
C14 C16 1.464(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.497(11) . ?
C17 C19 1.421(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.399(8) . ?
C20 C24 1.415(9) . ?
C20 C25 1.533(9) . ?
C21 C22 1.410(8) . ?
C21 C27 1.527(9) . ?
C22 C23 1.417(8) . ?
C22 C30 1.530(9) . ?
C23 C24 1.409(9) . ?
C23 C33 1.533(9) . ?
C24 C36 1.519(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.508(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C28 1.504(9) . ?
C27 C29 1.382(12) . ?
C27 C29A 1.56(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.502(9) . ?
C30 C32 1.461(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.510(9) . ?
C33 C35 1.468(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.502(10) . ?
C36 C38 1.503(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
F12B C12B 1.352(7) . ?
F13B C13B 1.361(8) . ?
F14B C14B 1.347(7) . ?
F15B C15B 1.354(7) . ?
F16B C16B 1.362(7) . ?
F22B C22B 1.345(7) . ?
F23B C23B 1.344(7) . ?
F24B C24B 1.353(7) . ?
F25B C25B 1.353(7) . ?
F26B C26B 1.360(7) . ?
F32B C32B 1.342(7) . ?
F33B C33B 1.342(7) . ?
F34B C34B 1.354(7) . ?
F35B C35B 1.353(7) . ?
F36B C36B 1.367(7) . ?
F42B C42B 1.359(8) . ?
F43B C43B 1.314(9) . ?
F44B C44B 1.378(8) . ?
F45B C45B 1.349(9) . ?
F46B C46B 1.330(8) . ?
C11B C12B 1.377(8) . ?
C11B C16B 1.373(8) . ?
C11B B1 1.661(8) . ?
C12B C13B 1.379(8) . ?
C13B C14B 1.349(10) . ?
C14B C15B 1.360(10) . ?
C15B C16B 1.378(9) . ?
C21B C22B 1.384(8) . ?
C21B C26B 1.389(8) . ?
C21B B1 1.650(9) . ?
C22B C23B 1.384(9) . ?
C23B C24B 1.368(10) . ?
C24B C25B 1.352(9) . ?
C25B C26B 1.374(8) . ?
C31B C32B 1.387(8) . ?
C31B C36B 1.381(8) . ?
C31B B1 1.648(9) . ?
C32B C33B 1.395(9) . ?
C33B C34B 1.362(9) . ?
C34B C35B 1.357(10) . ?
C35B C36B 1.376(9) . ?
C41B C42B 1.360(9) . ?
C41B C46B 1.407(9) . ?
C41B B1 1.645(9) . ?
C42B C43B 1.417(10) . ?
C43B C44B 1.372(12) . ?
C44B C45B 1.342(12) . ?
C45B C46B 1.369(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Y1 C2 30.92(18) . . ?
C1 Y1 C24 120.74(19) . . ?
C3 Y1 C1 51.96(18) . . ?
C3 Y1 C2 31.25(18) . . ?
C3 Y1 C24 164.8(2) . . ?
C4 Y1 C1 52.95(19) . . ?
C4 Y1 C2 52.24(18) . . ?
C4 Y1 C3 31.69(18) . . ?
C4 Y1 C5 32.70(19) . . ?
C4 Y1 C20 162.75(19) . . ?
C4 Y1 C21 148.51(19) . . ?
C4 Y1 C22 140.20(19) . . ?
C4 Y1 C23 145.22(18) . . ?
C4 Y1 C24 159.17(19) . . ?
C5 Y1 C1 31.9(2) . . ?
C5 Y1 C2 52.14(18) . . ?
C5 Y1 C3 52.82(18) . . ?
C5 Y1 C20 138.7(2) . . ?
C5 Y1 C21 162.1(2) . . ?
C5 Y1 C22 166.3(2) . . ?
C5 Y1 C23 141.34(19) . . ?
C5 Y1 C24 130.07(19) . . ?
C20 Y1 C1 112.2(2) . . ?
C20 Y1 C2 110.58(19) . . ?
C20 Y1 C3 134.2(2) . . ?
C20 Y1 C23 52.02(19) . . ?
C20 Y1 C24 31.60(19) . . ?
C21 Y1 C1 130.3(2) . . ?
C21 Y1 C2 112.11(19) . . ?
C21 Y1 C3 119.67(18) . . ?
C21 Y1 C20 31.35(19) . . ?
C21 Y1 C23 52.20(18) . . ?
C21 Y1 C24 52.18(19) . . ?
C22 Y1 C1 161.9(2) . . ?
C22 Y1 C2 138.50(19) . . ?
C22 Y1 C3 129.46(18) . . ?
C22 Y1 C20 52.14(19) . . ?
C22 Y1 C21 31.63(19) . . ?
C22 Y1 C23 31.71(18) . . ?
C22 Y1 C24 52.30(18) . . ?
C23 Y1 C1 149.9(2) . . ?
C23 Y1 C2 162.37(18) . . ?
C23 Y1 C3 158.14(19) . . ?
C23 Y1 C24 31.40(19) . . ?
C24 Y1 C2 135.0(2) . . ?
C2 C1 Y1 76.9(3) . . ?
C2 C1 C5 108.4(5) . . ?
C2 C1 C6 127.2(7) . . ?
C5 C1 Y1 71.0(3) . . ?
C5 C1 C6 124.1(6) . . ?
C6 C1 Y1 122.7(5) . . ?
C1 C2 Y1 72.2(3) . . ?
C1 C2 C3 107.7(5) . . ?
C1 C2 C8 126.4(6) . . ?
C3 C2 Y1 72.0(3) . . ?
C3 C2 C8 125.1(6) . . ?
C8 C2 Y1 129.5(4) . . ?
C2 C3 Y1 76.7(3) . . ?
C2 C3 C11 124.0(6) . . ?
C4 C3 Y1 71.1(3) . . ?
C4 C3 C2 108.3(5) . . ?
C4 C3 C11 126.9(6) . . ?
C11 C3 Y1 126.0(4) . . ?
C3 C4 Y1 77.2(3) . . ?
C3 C4 C5 107.8(5) . . ?
C3 C4 C14 125.7(6) . . ?
C5 C4 Y1 73.7(3) . . ?
C5 C4 C14 126.4(6) . . ?
C14 C4 Y1 113.1(4) . . ?
C1 C5 Y1 77.1(3) . . ?
C1 C5 C4 107.7(5) . . ?
C1 C5 C17 126.6(7) . . ?
C4 C5 Y1 73.6(3) . . ?
C4 C5 C17 125.6(7) . . ?
C17 C5 Y1 114.7(4) . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C1 112.3(7) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8 103.4 . . ?
C9 C8 C2 109.4(6) . . ?
C9 C8 H8 103.4 . . ?
C10 C8 C2 120.5(8) . . ?
C10 C8 H8 103.4 . . ?
C10 C8 C9 114.3(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11 102.9 . . ?
C12 C11 C3 112.0(7) . . ?
C12 C11 H11 102.9 . . ?
C13 C11 C3 116.4(6) . . ?
C13 C11 H11 102.9 . . ?
C13 C11 C12 117.1(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 H14 98.1 . . ?
C15 C14 C4 120.0(8) . . ?
C15 C14 H14 98.1 . . ?
C15 C14 C16 120.7(8) . . ?
C16 C14 C4 113.6(6) . . ?
C16 C14 H14 98.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C17 H17 94.0 . . ?
C5 C17 C18 117.2(7) . . ?
C18 C17 H17 94.0 . . ?
C19 C17 C5 118.9(7) . . ?
C19 C17 H17 94.0 . . ?
C19 C17 C18 122.5(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 Y1 74.3(3) . . ?
C21 C20 C24 108.6(5) . . ?
C21 C20 C25 126.5(6) . . ?
C24 C20 Y1 74.9(3) . . ?
C24 C20 C25 124.1(6) . . ?
C25 C20 Y1 125.2(5) . . ?
C20 C21 Y1 74.4(3) . . ?
C20 C21 C22 108.2(5) . . ?
C20 C21 C27 124.0(6) . . ?
C22 C21 Y1 74.2(3) . . ?
C22 C21 C27 127.8(6) . . ?
C27 C21 Y1 120.2(4) . . ?
C21 C22 Y1 74.2(3) . . ?
C21 C22 C23 107.7(5) . . ?
C21 C22 C30 122.2(6) . . ?
C23 C22 Y1 74.7(3) . . ?
C23 C22 C30 129.3(6) . . ?
C30 C22 Y1 124.6(4) . . ?
C22 C23 Y1 73.6(3) . . ?
C22 C23 C33 122.1(6) . . ?
C24 C23 Y1 74.5(3) . . ?
C24 C23 C22 108.2(5) . . ?
C24 C23 C33 128.8(6) . . ?
C33 C23 Y1 126.5(4) . . ?
C20 C24 Y1 73.5(3) . . ?
C20 C24 C36 128.3(7) . . ?
C23 C24 Y1 74.1(3) . . ?
C23 C24 C20 107.4(5) . . ?
C23 C24 C36 124.2(7) . . ?
C36 C24 Y1 121.3(4) . . ?
C20 C25 H25A 109.3 . . ?
C20 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C20 111.6(7) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27 99.6 . . ?
C21 C27 H27A 101.9 . . ?
C21 C27 C29A 126.8(9) . . ?
C28 C27 C21 114.8(6) . . ?
C28 C27 H27 99.6 . . ?
C28 C27 H27A 101.9 . . ?
C28 C27 C29A 105.7(10) . . ?
C29 C27 C21 115.0(7) . . ?
C29 C27 H27 99.6 . . ?
C29 C27 C28 121.9(8) . . ?
C29A C27 H27A 101.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C30 H30 101.8 . . ?
C31 C30 C22 111.8(6) . . ?
C31 C30 H30 101.8 . . ?
C32 C30 C22 119.4(6) . . ?
C32 C30 H30 101.8 . . ?
C32 C30 C31 116.7(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 H33 102.9 . . ?
C34 C33 C23 111.6(5) . . ?
C34 C33 H33 102.9 . . ?
C35 C33 C23 119.3(6) . . ?
C35 C33 H33 102.9 . . ?
C35 C33 C34 114.6(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C36 H36 104.6 . . ?
C37 C36 C24 114.1(6) . . ?
C37 C36 H36 104.6 . . ?
C37 C36 C38 113.9(8) . . ?
C38 C36 C24 113.7(7) . . ?
C38 C36 H36 104.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C12B C11B B1 127.5(5) . . ?
C16B C11B C12B 112.9(5) . . ?
C16B C11B B1 119.3(5) . . ?
F12B C12B C11B 121.7(5) . . ?
F12B C12B C13B 114.9(6) . . ?
C11B C12B C13B 123.4(6) . . ?
F13B C13B C12B 119.6(7) . . ?
C14B C13B F13B 119.3(6) . . ?
C14B C13B C12B 121.1(7) . . ?
F14B C14B C13B 121.3(8) . . ?
F14B C14B C15B 120.6(7) . . ?
C13B C14B C15B 118.2(6) . . ?
F15B C15B C14B 119.7(6) . . ?
F15B C15B C16B 120.9(7) . . ?
C14B C15B C16B 119.4(6) . . ?
F16B C16B C11B 119.3(5) . . ?
F16B C16B C15B 115.7(6) . . ?
C11B C16B C15B 125.0(7) . . ?
C22B C21B C26B 112.7(5) . . ?
C22B C21B B1 128.4(5) . . ?
C26B C21B B1 118.8(5) . . ?
F22B C22B C21B 121.4(5) . . ?
F22B C22B C23B 114.9(5) . . ?
C23B C22B C21B 123.7(6) . . ?
F23B C23B C22B 120.2(7) . . ?
F23B C23B C24B 119.7(6) . . ?
C24B C23B C22B 120.1(6) . . ?
F24B C24B C23B 120.4(6) . . ?
C25B C24B F24B 120.6(7) . . ?
C25B C24B C23B 119.0(6) . . ?
F25B C25B C26B 120.3(6) . . ?
C24B C25B F25B 120.3(6) . . ?
C24B C25B C26B 119.4(6) . . ?
F26B C26B C21B 118.9(5) . . ?
F26B C26B C25B 116.0(6) . . ?
C25B C26B C21B 125.1(6) . . ?
C32B C31B B1 128.2(5) . . ?
C36B C31B C32B 112.5(5) . . ?
C36B C31B B1 119.1(5) . . ?
F32B C32B C31B 121.0(5) . . ?
F32B C32B C33B 115.0(6) . . ?
C31B C32B C33B 123.9(6) . . ?
F33B C33B C32B 119.9(6) . . ?
F33B C33B C34B 120.8(6) . . ?
C34B C33B C32B 119.3(6) . . ?
F34B C34B C33B 119.7(7) . . ?
F34B C34B C35B 120.5(7) . . ?
C35B C34B C33B 119.8(6) . . ?
F35B C35B C34B 120.5(6) . . ?
F35B C35B C36B 120.7(7) . . ?
C34B C35B C36B 118.7(6) . . ?
F36B C36B C31B 118.9(5) . . ?
F36B C36B C35B 115.4(6) . . ?
C35B C36B C31B 125.7(6) . . ?
C42B C41B C46B 114.4(6) . . ?
C42B C41B B1 127.3(6) . . ?
C46B C41B B1 118.1(6) . . ?
F42B C42B C41B 121.4(6) . . ?
F42B C42B C43B 114.3(7) . . ?
C41B C42B C43B 124.3(8) . . ?
F43B C43B C42B 120.6(9) . . ?
F43B C43B C44B 123.0(8) . . ?
C44B C43B C42B 116.5(8) . . ?
C43B C44B F44B 116.7(9) . . ?
C45B C44B F44B 121.0(10) . . ?
C45B C44B C43B 122.3(8) . . ?
F45B C45B C46B 121.6(9) . . ?
C44B C45B F45B 119.2(8) . . ?
C44B C45B C46B 119.2(8) . . ?
F46B C46B C41B 120.4(6) . . ?
F46B C46B C45B 116.3(7) . . ?
C45B C46B C41B 123.3(8) . . ?
C21B B1 C11B 112.6(5) . . ?
C31B B1 C11B 113.2(5) . . ?
C31B B1 C21B 101.8(4) . . ?
C41B B1 C11B 102.3(4) . . ?
C41B B1 C21B 112.9(5) . . ?
C41B B1 C31B 114.6(5) . . ?

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

data_tg_rm_3_75_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1873924'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
_audit_creation_date             2018-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C34 H58 Y), B C24 F20'
_chemical_formula_sum            'C58 H58 B F20 Y'
_chemical_formula_weight         1234.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.538(2)
_cell_length_b                   14.4952(18)
_cell_length_c                   22.753(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.053(2)
_cell_angle_gamma                90
_cell_volume                     5454.3(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.377
_cell_measurement_theta_min      2.174
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0942 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.7578. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.194
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.405
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                17173
_reflns_number_total             24026
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         24026
_refine_ls_number_restraints     600
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1116P)²+9.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2386
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_vrf_PLAT250_tg_rm_3_75_1_0m     
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.1 Note  
RESPONSE: The structure is disordered and the data are complicated by twinning.
Carbon atoms of the Cp ring were restrained to have the same anisotropic
displacement parameters to stabilize the refinement, thus resulting in
a group of atoms having a large U3/U1 ratio. Attempt to resolve this problem
led to unstable refinement.
;
_vrf_PLAT341_tg_rm_3_75_1_0m     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02222 Ang.  
RESPONSE: The low bond precision is due to twinning 
and pseudo-symmetry of the crystal.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.263(19)
 0.265(11) 0.237(11) 0.235(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F72B-C72B = F73B-C73B = F74B-C74B = F75B-C75B = F76B-C76B = F52B-C52B = F53B-
 C53B = F55B-C55B = F56B-C56B = F62B-C62B = F63B-C63B = F64B-C64B = F65B-C65B =
 F66B-C66B = F86B-C86B = F85B-C85B = F84B-C84B = F83B-C83B = F82B-C82B
 1.37 with sigma of 0.02
 F13B-C13B = F12B-C12B = F14B-C14B = F15B-C15B = F16B-C16B = F36B-C36B = F35B-
 C35B = F34B-C34B = F33B-C33B = F32B-C32B = F22B-C22B = F23B-C23B = F24B-C24B =
 F25B-C25B = F26B-C26B
 1.37 with sigma of 0.02
 C81B-B2B = C71B-B2B = C51B-B2B = C61B-B2B = B1B-C31B = B1B-C21B
 1.68 with sigma of 0.02
 C18-C26 = C20-C26 = C52-C66 = C55-C66
 2.6 with sigma of 0.03
 C13-C12 = C13A-C12 = C14A-C12 = C14-C12 = C58C-C57C = C59C-C57C = C63C-C65C
 1.54 with sigma of 0.02
 F42B-C42B = F43B-C43B = F44B-C44B = F45B-C45B = F46B-C46B
 1.37 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C38) = Uanis(C39)
Uanis(B1A) = Uanis(B1B) = Uanis(C11A) = Uanis(C12A) = Uanis(C0AA) = Uanis(C1AA)
= Uanis(C15A) = Uanis(C16A) = Uanis(C24A) = Uanis(C23A) = Uanis(C22A) =
Uanis(C21A) = Uanis(C26A) = Uanis(C25A) = Uanis(C31A) = Uanis(C32A) =
Uanis(C33A) = Uanis(C34A) = Uanis(C35A) = Uanis(C36A) = Uanis(C41A) =
Uanis(C42A) = Uanis(C43A) = Uanis(C44A) = Uanis(C45A) = Uanis(C46A) =
Uanis(C11B) = Uanis(C12B) = Uanis(C13B) = Uanis(C14B) = Uanis(C15B) =
Uanis(C16B) = Uanis(C26B) = Uanis(C25B) = Uanis(C24B) = Uanis(C23B) =
Uanis(C22B) = Uanis(C21B) = Uanis(C31B) = Uanis(C36B) = Uanis(C35B) =
Uanis(C34B) = Uanis(C33B) = Uanis(C32B) = Uanis(C41B) = Uanis(C42B) =
Uanis(C43B) = Uanis(C44B) = Uanis(C45B) = Uanis(C46B)
Uanis(B2A) = Uanis(B2B) = Uanis(C51A) = Uanis(C52A) = Uanis(C53A) = Uanis(C54A)
= Uanis(C55A) = Uanis(C56A) = Uanis(C61A) = Uanis(C62A) = Uanis(C63A) =
Uanis(C64A) = Uanis(C65A) = Uanis(C66A) = Uanis(C71A) = Uanis(C72A) =
Uanis(C73A) = Uanis(C74A) = Uanis(C75A) = Uanis(C76A) = Uanis(C81A) =
Uanis(C82A) = Uanis(C83A) = Uanis(C84A) = Uanis(C85A) = Uanis(C86A) =
Uanis(C51B) = Uanis(C52B) = Uanis(C53B) = Uanis(C54B) = Uanis(C55B) =
Uanis(C56B) = Uanis(C61B) = Uanis(C62B) = Uanis(C63B) = Uanis(C64B) =
Uanis(C65B) = Uanis(C66B) = Uanis(C71B) = Uanis(C72B) = Uanis(C73B) =
Uanis(C74B) = Uanis(C75B) = Uanis(C76B) = Uanis(C81B) = Uanis(C82B) =
Uanis(C83B) = Uanis(C84B) = Uanis(C85B) = Uanis(C86B)
Uanis(F12A) = Uanis(F13A) = Uanis(F14A) = Uanis(F15A) = Uanis(F16A) =
Uanis(F22A) = Uanis(F23A) = Uanis(F24A) = Uanis(F25A) = Uanis(F26A) =
Uanis(F32A) = Uanis(F33A) = Uanis(F34A) = Uanis(F35A) = Uanis(F36A) =
Uanis(F42A) = Uanis(F43A) = Uanis(F44A) = Uanis(F45A) = Uanis(F46A) =
Uanis(F12B) = Uanis(F13B) = Uanis(F14B) = Uanis(F15B) = Uanis(F16B) =
Uanis(F22B) = Uanis(F23B) = Uanis(F24B) = Uanis(F25B) = Uanis(F26B) =
Uanis(F32B) = Uanis(F33B) = Uanis(F34B) = Uanis(F35B) = Uanis(F36B) =
Uanis(F42B) = Uanis(F43B) = Uanis(F44B) = Uanis(F45B) = Uanis(F46B)
Uanis(F52A) = Uanis(F53A) = Uanis(F54A) = Uanis(F55A) = Uanis(F56A) =
Uanis(F62A) = Uanis(F63A) = Uanis(F64A) = Uanis(F65A) = Uanis(F66A) =
Uanis(F72A) = Uanis(F73A) = Uanis(F74A) = Uanis(F75A) = Uanis(F76A) =
Uanis(F82A) = Uanis(F83A) = Uanis(F84A) = Uanis(F85A) = Uanis(F86A) =
Uanis(F52B) = Uanis(F53B) = Uanis(F54B) = Uanis(F55B) = Uanis(F56B) =
Uanis(F62B) = Uanis(F63B) = Uanis(F64B) = Uanis(F65B) = Uanis(F66B) =
Uanis(F72B) = Uanis(F73B) = Uanis(F74B) = Uanis(F75B) = Uanis(F76B) =
Uanis(F82B) = Uanis(F83B) = Uanis(F84B) = Uanis(F85B) = Uanis(F86B)
Uanis(C52) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56) = Uanis(C52C) =
Uanis(C53C) = Uanis(C54C) = Uanis(C55C) = Uanis(C56C)
Uanis(C57) = Uanis(C58) = Uanis(C59) = Uanis(C60) = Uanis(C61C) = Uanis(C62) =
Uanis(C63) = Uanis(C64) = Uanis(C65) = Uanis(C66) = Uanis(C67) = Uanis(C68) =
Uanis(C57C) = Uanis(C58C) = Uanis(C59C) = Uanis(C60C) = Uanis(C61) =
Uanis(C62C) = Uanis(C63C) = Uanis(C64C) = Uanis(C65C) = Uanis(C66C) =
Uanis(C67C) = Uanis(C68C)
5. Rigid body (RIGU) restrains
 Y1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C15, C16, C17, C18,
 C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34,
  C13, C14, C13A, C14A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Y2, Y2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49,
 C50, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C52C)=Sof(H52C)=Sof(C53C)=Sof(C54C)=Sof(C55C)=Sof(C56C)=Sof(C57C)=
 Sof(H57C)=Sof(C58C)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59C)=Sof(H59D)=
 Sof(H59E)=Sof(H59F)=Sof(C60C)=Sof(H60C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C62C)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63C)=Sof(H63C)=Sof(C64C)=
 Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65C)=Sof(H65D)=Sof(H65E)=Sof(H65F)=
 Sof(C66C)=Sof(H66C)=Sof(C67C)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C68C)=
 Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(1)
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(C56)=Sof(C57)=Sof(H57)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60)=Sof(C61C)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C62)=Sof(H62A)=
 Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(1)
 Sof(F12B)=Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(F16B)=Sof(F22B)=Sof(F23B)=
 Sof(F24B)=Sof(F25B)=Sof(F26B)=Sof(F32B)=Sof(F33B)=Sof(F34B)=Sof(F35B)=
 Sof(F36B)=Sof(F42B)=Sof(F43B)=Sof(F44B)=Sof(F45B)=Sof(F46B)=Sof(C11B)=
 Sof(C12B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=Sof(C26B)=Sof(C25B)=
 Sof(C24B)=Sof(C23B)=Sof(C22B)=Sof(C21B)=Sof(C31B)=Sof(C36B)=Sof(C35B)=
 Sof(C34B)=Sof(C33B)=Sof(C32B)=Sof(C41B)=Sof(C42B)=Sof(C43B)=Sof(C44B)=
 Sof(C45B)=Sof(C46B)=Sof(B1B)=1-FVAR(2)
 Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F22A)=Sof(F23A)=
 Sof(F24A)=Sof(F25A)=Sof(F26A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=Sof(F35A)=
 Sof(F36A)=Sof(F42A)=Sof(F43A)=Sof(F44A)=Sof(F45A)=Sof(F46A)=Sof(C11A)=
 Sof(C12A)=Sof(C0AA)=Sof(C1AA)=Sof(C15A)=Sof(C16A)=Sof(C24A)=Sof(C23A)=
 Sof(C22A)=Sof(C21A)=Sof(C26A)=Sof(C25A)=Sof(C31A)=Sof(C32A)=Sof(C33A)=
 Sof(C34A)=Sof(C35A)=Sof(C36A)=Sof(C41A)=Sof(C42A)=Sof(C43A)=Sof(C44A)=
 Sof(C45A)=Sof(C46A)=Sof(B1A)=FVAR(2)
 Sof(F52B)=Sof(F53B)=Sof(F54B)=Sof(F55B)=Sof(F56B)=Sof(F62B)=Sof(F63B)=
 Sof(F64B)=Sof(F65B)=Sof(F66B)=Sof(F72B)=Sof(F73B)=Sof(F74B)=Sof(F75B)=
 Sof(F76B)=Sof(F82B)=Sof(F83B)=Sof(F84B)=Sof(F85B)=Sof(F86B)=Sof(C51B)=
 Sof(C52B)=Sof(C53B)=Sof(C54B)=Sof(C55B)=Sof(C56B)=Sof(C61B)=Sof(C62B)=
 Sof(C63B)=Sof(C64B)=Sof(C65B)=Sof(C66B)=Sof(C71B)=Sof(C72B)=Sof(C73B)=
 Sof(C74B)=Sof(C75B)=Sof(C76B)=Sof(C81B)=Sof(C82B)=Sof(C83B)=Sof(C84B)=
 Sof(C85B)=Sof(C86B)=Sof(B2B)=1-FVAR(3)
 Sof(F52A)=Sof(F53A)=Sof(F54A)=Sof(F55A)=Sof(F56A)=Sof(F62A)=Sof(F63A)=
 Sof(F64A)=Sof(F65A)=Sof(F66A)=Sof(F72A)=Sof(F73A)=Sof(F74A)=Sof(F75A)=
 Sof(F76A)=Sof(F82A)=Sof(F83A)=Sof(F84A)=Sof(F85A)=Sof(F86A)=Sof(C51A)=
 Sof(C52A)=Sof(C53A)=Sof(C54A)=Sof(C55A)=Sof(C56A)=Sof(C61A)=Sof(C62A)=
 Sof(C63A)=Sof(C64A)=Sof(C65A)=Sof(C66A)=Sof(C71A)=Sof(C72A)=Sof(C73A)=
 Sof(C74A)=Sof(C75A)=Sof(C76A)=Sof(C81A)=Sof(C82A)=Sof(C83A)=Sof(C84A)=
 Sof(C85A)=Sof(C86A)=Sof(B2A)=FVAR(3)
 Sof(Y2A)=1-FVAR(4)
 Sof(Y2)=FVAR(4)
 Sof(H12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=1-FVAR(5)
 Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=FVAR(5)
7.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C12(H12A), C15(H15), C23(H23), C26(H26), C29(H29),
 C32(H32), C40(H40), C43(H43), C46(H46), C49(H49), C57(H57), C60(H60), C63(H63),
  C66(H66), C57C(H57C), C60C(H60C), C63C(H63C), C66C(H66C)
7.b Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C41(H41A,H41B,
 H41C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C61C(H61D,H61E,H61F), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C58C(H58D,H58E,H58F), C59C(H59D,H59E,H59F), C61(H61A,H61B,H61C), C62C(H62D,
 H62E,H62F), C64C(H64D,H64E,H64F), C65C(H65D,H65E,H65F), C67C(H67D,H67E,H67F),
 C68C(H68D,H68E,H68F)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C18(H18), C35(H35), C52(H52), C52C(H52C)
7.d Fitted pentagon refined as free rotating group:
 C52(C53,C54,C55,C56), C52C(C53C,C54C,C55C,C56C)
7.e Fitted hexagon refined as free rotating group:
 C11A(C12A,C0AA,C1AA,C15A,C16A), C24A(C23A,C22A,C21A,C26A,C25A), C31A(C32A,
 C33A,C34A,C35A,C36A), C41A(C42A,C43A,C44A,C45A,C46A), C51A(C52A,C53A,C54A,C55A,
 C56A), C61A(C62A,C63A,C64A,C65A,C66A), C71A(C72A,C73A,C74A,C75A,C76A),
 C81A(C82A,C83A,C84A,C85A,C86A), C11B(C12B,C13B,C14B,C15B,C16B), C26B(C25B,C24B,
 C23B,C22B,C21B), C31B(C36B,C35B,C34B,C33B,C32B), C51B(C52B,C53B,C54B,C55B,
 C56B), C61B(C62B,C63B,C64B,C65B,C66B), C71B(C72B,C73B,C74B,C75B,C76B),
 C81B(C82B,C83B,C84B,C85B,C86B)
7.f Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.75420(11) 0.57993(7) 0.07768(6) 0.0214(3) Uani 1 1 d . U . . .
C1 C 0.7561(10) 0.5346(10) 0.1871(6) 0.0195(13) Uani 1 1 d . U . . .
H1 H 0.7573 0.4707 0.1962 0.023 Uiso 1 1 calc R . . . .
C2 C 0.6865(9) 0.5863(12) 0.1812(7) 0.0227(14) Uani 1 1 d . U . . .
C3 C 0.7084(10) 0.6816(11) 0.1662(7) 0.0218(14) Uani 1 1 d . U . . .
C4 C 0.7957(10) 0.6810(11) 0.1652(7) 0.0203(14) Uani 1 1 d . U . . .
C5 C 0.8268(9) 0.5911(11) 0.1774(6) 0.0214(14) Uani 1 1 d . U . . .
C6 C 0.6074(10) 0.5576(10) 0.1985(7) 0.029(2) Uani 1 1 d . U . . .
H6 H 0.5686 0.5976 0.1764 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5936(12) 0.5776(15) 0.2637(8) 0.045(4) Uani 1 1 d . U . . .
H7A H 0.5391 0.5576 0.2749 0.067 Uiso 1 1 calc R . . . .
H7B H 0.6337 0.5441 0.2872 0.067 Uiso 1 1 calc R . . . .
H7C H 0.5990 0.6440 0.2709 0.067 Uiso 1 1 calc R . . . .
C8 C 0.5840(13) 0.4572(14) 0.1842(9) 0.045(4) Uani 1 1 d . U . . .
H8A H 0.5289 0.4453 0.1979 0.068 Uiso 1 1 calc R . . . .
H8B H 0.5867 0.4474 0.1416 0.068 Uiso 1 1 calc R . . . .
H8C H 0.6216 0.4151 0.2040 0.068 Uiso 1 1 calc R . . . .
C9 C 0.6581(11) 0.7601(10) 0.1552(7) 0.030(2) Uani 1 1 d . U . . .
H9 H 0.6063 0.7246 0.1530 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6332(17) 0.8195(17) 0.2059(8) 0.075(8) Uani 1 1 d . U . . .
H10A H 0.5991 0.8701 0.1916 0.113 Uiso 1 1 calc R . . . .
H10B H 0.6028 0.7824 0.2343 0.113 Uiso 1 1 calc R . . . .
H10C H 0.6815 0.8449 0.2250 0.113 Uiso 1 1 calc R . . . .
C11 C 0.6572(10) 0.7927(11) 0.0877(7) 0.032(3) Uani 1 1 d . U . . .
H11A H 0.6217 0.8464 0.0834 0.048 Uiso 1 1 calc R . . . .
H11B H 0.7122 0.8092 0.0756 0.048 Uiso 1 1 calc R . . . .
H11C H 0.6372 0.7423 0.0629 0.048 Uiso 1 1 calc R . . . .
C12 C 0.8531(10) 0.7658(10) 0.1528(6) 0.026(2) Uani 1 1 d D U . . .
H12 H 0.8151 0.8175 0.1435 0.032 Uiso 0.63(2) 1 calc R . P A 1
H12A H 0.9074 0.7402 0.1633 0.032 Uiso 0.37(2) 1 calc R . P A 2
C15 C 0.9131(9) 0.5621(11) 0.1955(7) 0.027(2) Uani 1 1 d . U . . .
H15 H 0.9523 0.6066 0.1778 0.032 Uiso 1 1 calc R . . . .
C16 C 0.9239(12) 0.5637(12) 0.2643(7) 0.035(3) Uani 1 1 d . U . . .
H16A H 0.9108 0.6253 0.2792 0.053 Uiso 1 1 calc R . . . .
H16B H 0.8875 0.5183 0.2822 0.053 Uiso 1 1 calc R . . . .
H16C H 0.9799 0.5484 0.2743 0.053 Uiso 1 1 calc R . . . .
C17 C 0.9339(13) 0.4644(14) 0.1734(9) 0.044(4) Uani 1 1 d . U . . .
H17A H 0.9890 0.4483 0.1857 0.067 Uiso 1 1 calc R . . . .
H17B H 0.8957 0.4199 0.1901 0.067 Uiso 1 1 calc R . . . .
H17C H 0.9304 0.4628 0.1304 0.067 Uiso 1 1 calc R . . . .
C18 C 0.6876(9) 0.4340(10) 0.0350(6) 0.0220(14) Uani 1 1 d D U . . .
H18 H 0.6464 0.4062 0.0581 0.026 Uiso 1 1 calc R . . . .
C19 C 0.6754(9) 0.5071(10) -0.0060(6) 0.0246(14) Uani 1 1 d . U . . .
C20 C 0.7471(10) 0.5298(9) -0.0297(5) 0.0220(13) Uani 1 1 d D U . . .
C21 C 0.8114(9) 0.4720(10) -0.0024(6) 0.0228(14) Uani 1 1 d . U . . .
C22 C 0.7656(9) 0.4107(9) 0.0361(6) 0.0222(14) Uani 1 1 d . U . . .
C23 C 0.8048(10) 0.3269(11) 0.0634(6) 0.0231(19) Uani 1 1 d . U . . .
H23 H 0.8582 0.3465 0.0797 0.028 Uiso 1 1 calc R . . . .
C24 C 0.7501(11) 0.2889(11) 0.1180(6) 0.023(2) Uani 1 1 d . U . . .
H24A H 0.7408 0.3390 0.1461 0.035 Uiso 1 1 calc R . . . .
H24B H 0.6981 0.2665 0.1031 0.035 Uiso 1 1 calc R . . . .
H24C H 0.7787 0.2383 0.1377 0.035 Uiso 1 1 calc R . . . .
C25 C 0.8203(11) 0.2512(12) 0.0192(7) 0.032(3) Uani 1 1 d . U . . .
H25A H 0.8457 0.1986 0.0390 0.047 Uiso 1 1 calc R . . . .
H25B H 0.7690 0.2317 0.0016 0.047 Uiso 1 1 calc R . . . .
H25C H 0.8564 0.2742 -0.0116 0.047 Uiso 1 1 calc R . . . .
C26 C 0.5897(9) 0.5409(13) -0.0242(7) 0.036(2) Uani 1 1 d D U . . .
H26 H 0.5984 0.5995 -0.0466 0.043 Uiso 1 1 calc R . . . .
C27 C 0.5408(11) 0.5657(14) 0.0264(8) 0.039(3) Uani 1 1 d . U . . .
H27A H 0.5702 0.6105 0.0506 0.059 Uiso 1 1 calc R . . . .
H27B H 0.4898 0.5930 0.0131 0.059 Uiso 1 1 calc R . . . .
H27C H 0.5295 0.5104 0.0497 0.059 Uiso 1 1 calc R . . . .
C28 C 0.5562(10) 0.4709(14) -0.0693(8) 0.039(4) Uani 1 1 d . U . . .
H28A H 0.5960 0.4615 -0.1006 0.058 Uiso 1 1 calc R . . . .
H28B H 0.5456 0.4120 -0.0496 0.058 Uiso 1 1 calc R . . . .
H28C H 0.5059 0.4947 -0.0862 0.058 Uiso 1 1 calc R . . . .
C29 C 0.7629(10) 0.6069(10) -0.0718(6) 0.029(2) Uani 1 1 d . U . . .
H29 H 0.8229 0.6058 -0.0774 0.035 Uiso 1 1 calc R . . . .
C30 C 0.7458(10) 0.7032(10) -0.0469(6) 0.022(2) Uani 1 1 d . U . . .
H30A H 0.7685 0.7079 -0.0072 0.033 Uiso 1 1 calc R . . . .
H30B H 0.7707 0.7499 -0.0722 0.033 Uiso 1 1 calc R . . . .
H30C H 0.6873 0.7134 -0.0453 0.033 Uiso 1 1 calc R . . . .
C31 C 0.7301(12) 0.5947(15) -0.1321(8) 0.043(4) Uani 1 1 d . U . . .
H31A H 0.7438 0.6487 -0.1560 0.065 Uiso 1 1 calc R . . . .
H31B H 0.7537 0.5393 -0.1499 0.065 Uiso 1 1 calc R . . . .
H31C H 0.6712 0.5880 -0.1302 0.065 Uiso 1 1 calc R . . . .
C32 C 0.9018(10) 0.4735(12) -0.0135(8) 0.0297(19) Uani 1 1 d . U . . .
H32 H 0.9257 0.4219 0.0099 0.036 Uiso 1 1 calc R . . . .
C33 C 0.9393(10) 0.5660(12) 0.0113(7) 0.033(3) Uani 1 1 d . U . . .
H33A H 0.9217 0.5751 0.0520 0.049 Uiso 1 1 calc R . . . .
H33B H 0.9985 0.5622 0.0100 0.049 Uiso 1 1 calc R . . . .
H33C H 0.9211 0.6181 -0.0128 0.049 Uiso 1 1 calc R . . . .
C34 C 0.9298(10) 0.4607(12) -0.0764(8) 0.034(3) Uani 1 1 d . U . . .
H34A H 0.9890 0.4630 -0.0779 0.051 Uiso 1 1 calc R . . . .
H34B H 0.9111 0.4008 -0.0911 0.051 Uiso 1 1 calc R . . . .
H34C H 0.9074 0.5100 -0.1010 0.051 Uiso 1 1 calc R . . . .
C13 C 0.8919(16) 0.7943(17) 0.2128(9) 0.027(4) Uani 0.63(2) 1 d D U P A 1
H13A H 0.8502 0.7948 0.2433 0.040 Uiso 0.63(2) 1 calc R . P A 1
H13B H 0.9342 0.7499 0.2233 0.040 Uiso 0.63(2) 1 calc R . P A 1
H13C H 0.9156 0.8560 0.2092 0.040 Uiso 0.63(2) 1 calc R . P A 1
C14 C 0.9059(15) 0.7609(19) 0.1014(9) 0.028(4) Uani 0.63(2) 1 d D U P A 1
H14A H 0.8742 0.7424 0.0669 0.041 Uiso 0.63(2) 1 calc R . P A 1
H14B H 0.9302 0.8216 0.0943 0.041 Uiso 0.63(2) 1 calc R . P A 1
H14C H 0.9487 0.7156 0.1084 0.041 Uiso 0.63(2) 1 calc R . P A 1
C13A C 0.841(3) 0.838(2) 0.1991(16) 0.041(8) Uani 0.37(2) 1 d D U P A 2
H13D H 0.8307 0.8085 0.2369 0.062 Uiso 0.37(2) 1 calc R . P A 2
H13E H 0.8905 0.8759 0.2021 0.062 Uiso 0.37(2) 1 calc R . P A 2
H13F H 0.7956 0.8776 0.1883 0.062 Uiso 0.37(2) 1 calc R . P A 2
C14A C 0.8701(19) 0.811(3) 0.0929(12) 0.036(7) Uani 0.37(2) 1 d D U P A 2
H14D H 0.8777 0.7635 0.0630 0.054 Uiso 0.37(2) 1 calc R . P A 2
H14E H 0.8243 0.8507 0.0820 0.054 Uiso 0.37(2) 1 calc R . P A 2
H14F H 0.9192 0.8490 0.0957 0.054 Uiso 0.37(2) 1 calc R . P A 2
Y2 Y 0.2645(7) 0.95975(19) 0.42259(14) 0.0260(16) Uani 0.70(2) 1 d . U P B 1
Y2A Y 0.2213(14) 0.9596(5) 0.4200(4) 0.026(3) Uani 0.30(2) 1 d . U P B 2
C35 C 0.2632(9) 1.0023(13) 0.3138(7) 0.0257(12) Uani 1 1 d . U . . .
H35 H 0.2640 1.0669 0.3068 0.031 Uiso 1 1 calc R . . B .
C36 C 0.1906(9) 0.9475(12) 0.3204(7) 0.0257(12) Uani 1 1 d . U . . .
C37 C 0.2138(10) 0.8614(12) 0.3337(8) 0.0257(12) Uani 1 1 d . U . . .
C38 C 0.3004(10) 0.8541(12) 0.3342(8) 0.0257(12) Uani 1 1 d . U . . .
C39 C 0.3304(9) 0.9481(12) 0.3192(7) 0.0257(12) Uani 1 1 d . U . . .
C40 C 0.1023(10) 0.9846(11) 0.3108(9) 0.036(2) Uani 1 1 d . U . . .
H40 H 0.0631 0.9536 0.3378 0.043 Uiso 1 1 calc R . . . .
C41 C 0.0832(12) 0.9615(15) 0.2442(9) 0.046(4) Uani 1 1 d . U . . .
H41A H 0.0875 0.8947 0.2380 0.068 Uiso 1 1 calc R . . . .
H41B H 0.0282 0.9818 0.2346 0.068 Uiso 1 1 calc R . . . .
H41C H 0.1220 0.9934 0.2189 0.068 Uiso 1 1 calc R . . . .
C42 C 0.0930(11) 1.0892(13) 0.3128(9) 0.041(3) Uani 1 1 d . U . . .
H42A H 0.1384 1.1162 0.3344 0.062 Uiso 1 1 calc GR . . . .
H42B H 0.0422 1.1051 0.3325 0.062 Uiso 1 1 calc GR . . . .
H42C H 0.0922 1.1136 0.2726 0.062 Uiso 1 1 calc GR . . . .
C43 C 0.1509(11) 0.7841(11) 0.3479(8) 0.035(2) Uani 1 1 d . U . . .
H43 H 0.0994 0.8170 0.3382 0.042 Uiso 1 1 calc R . . . .
C44 C 0.1503(11) 0.7131(11) 0.3030(7) 0.034(3) Uani 1 1 d . U . . .
H44A H 0.1615 0.7411 0.2647 0.051 Uiso 1 1 calc R . . . .
H44B H 0.1919 0.6671 0.3120 0.051 Uiso 1 1 calc R . . . .
H44C H 0.0971 0.6833 0.3021 0.051 Uiso 1 1 calc R . . . .
C45 C 0.137(2) 0.7622(17) 0.4043(9) 0.101(8) Uani 1 1 d . U . . .
H45A H 0.1396 0.8180 0.4285 0.151 Uiso 1 1 calc R . . . .
H45B H 0.0832 0.7343 0.4078 0.151 Uiso 1 1 calc R . . . .
H45C H 0.1779 0.7181 0.4177 0.151 Uiso 1 1 calc R . . . .
C46 C 0.3457(11) 0.7684(12) 0.3413(8) 0.034(2) Uani 1 1 d . U . . .
H46 H 0.3043 0.7207 0.3514 0.041 Uiso 1 1 calc R . . . .
C47 C 0.3893(12) 0.7307(13) 0.2882(8) 0.046(4) Uani 1 1 d . U . . .
H47A H 0.4171 0.6734 0.2988 0.068 Uiso 1 1 calc R . . . .
H47B H 0.3501 0.7183 0.2569 0.068 Uiso 1 1 calc R . . . .
H47C H 0.4289 0.7761 0.2744 0.068 Uiso 1 1 calc R . . . .
C48 C 0.4040(12) 0.7690(13) 0.3930(9) 0.046(4) Uani 1 1 d . U . . .
H48A H 0.4321 0.7096 0.3951 0.069 Uiso 1 1 calc R . . . .
H48B H 0.4436 0.8187 0.3878 0.069 Uiso 1 1 calc R . . . .
H48C H 0.3738 0.7792 0.4295 0.069 Uiso 1 1 calc R . . . .
C49 C 0.4148(10) 0.9722(13) 0.3049(9) 0.033(2) Uani 1 1 d . U . . .
H49 H 0.4504 0.9255 0.3243 0.040 Uiso 1 1 calc R . . . .
C50 C 0.4261(12) 0.9633(14) 0.2415(9) 0.044(4) Uani 1 1 d . U . . .
H50A H 0.4820 0.9791 0.2314 0.065 Uiso 1 1 calc R . . . .
H50B H 0.4149 0.8996 0.2295 0.065 Uiso 1 1 calc R . . . .
H50C H 0.3891 1.0051 0.2210 0.065 Uiso 1 1 calc R . . . .
C51 C 0.4383(11) 1.0676(12) 0.3292(7) 0.034(3) Uani 1 1 d . U . . .
H51A H 0.4292 1.0688 0.3718 0.051 Uiso 1 1 calc R . . . .
H51B H 0.4955 1.0795 0.3211 0.051 Uiso 1 1 calc R . . . .
H51C H 0.4052 1.1152 0.3104 0.051 Uiso 1 1 calc R . . . .
C52 C 0.2985(10) 1.1044(12) 0.4673(7) 0.026(2) Uani 0.571(9) 1 d D . P B 1
H52 H 0.3412 1.1346 0.4470 0.031 Uiso 0.571(9) 1 calc R . P B 1
C53 C 0.3072(8) 1.0320(13) 0.5088(8) 0.026(2) Uani 0.571(9) 1 d G . P B 1
C54 C 0.2289(10) 1.0067(12) 0.5285(8) 0.026(2) Uani 0.571(9) 1 d G . P B 1
C55 C 0.1717(8) 1.0634(13) 0.4991(8) 0.026(2) Uani 0.571(9) 1 d DG . P B 1
C56 C 0.2147(12) 1.1238(11) 0.4612(7) 0.026(2) Uani 0.571(9) 1 d G . P B 1
C57 C 0.3883(16) 0.9959(15) 0.5337(11) 0.0313(15) Uani 0.571(9) 1 d . . P B 1
H57 H 0.3770 0.9413 0.5593 0.038 Uiso 0.571(9) 1 calc R . P B 1
C58 C 0.427(2) 1.0671(19) 0.5694(15) 0.0313(15) Uani 0.571(9) 1 d . . P B 1
H58A H 0.3913 1.0828 0.6025 0.047 Uiso 0.571(9) 1 calc R . P B 1
H58B H 0.4784 1.0443 0.5844 0.047 Uiso 0.571(9) 1 calc R . P B 1
H58C H 0.4358 1.1222 0.5453 0.047 Uiso 0.571(9) 1 calc R . P B 1
C59 C 0.433(2) 0.965(2) 0.4832(10) 0.0313(15) Uani 0.571(9) 1 d . . P B 1
H59A H 0.4022 0.9178 0.4624 0.047 Uiso 0.571(9) 1 calc R . P B 1
H59B H 0.4425 1.0177 0.4568 0.047 Uiso 0.571(9) 1 calc R . P B 1
H59C H 0.4851 0.9398 0.4959 0.047 Uiso 0.571(9) 1 calc R . P B 1
C60 C 0.2094(18) 0.9259(15) 0.5722(12) 0.0313(15) Uani 0.571(9) 1 d . . P B 1
H60 H 0.1492 0.9212 0.5700 0.038 Uiso 0.571(9) 1 calc R . P B 1
C61C C 0.224(2) 0.939(2) 0.6353(14) 0.0313(15) Uani 0.571(9) 1 d . . P B 1
H61D H 0.2034 0.9998 0.6472 0.047 Uiso 0.571(9) 1 calc R . P B 1
H61E H 0.1960 0.8909 0.6575 0.047 Uiso 0.571(9) 1 calc R . P B 1
H61F H 0.2822 0.9359 0.6432 0.047 Uiso 0.571(9) 1 calc R . P B 1
C62 C 0.2360(18) 0.839(2) 0.5464(17) 0.0313(15) Uani 0.571(9) 1 d . . P B 1
H62A H 0.2229 0.8387 0.5044 0.047 Uiso 0.571(9) 1 calc R . P B 1
H62B H 0.2946 0.8327 0.5515 0.047 Uiso 0.571(9) 1 calc R . P B 1
H62C H 0.2085 0.7877 0.5658 0.047 Uiso 0.571(9) 1 calc R . P B 1
C63 C 0.0861(17) 1.0595(16) 0.5026(11) 0.0313(15) Uani 0.571(9) 1 d . . P B 1
H63 H 0.0699 1.1125 0.4771 0.038 Uiso 0.571(9) 1 calc R . P B 1
C64 C 0.049(2) 1.0915(18) 0.5678(14) 0.0313(15) Uani 0.571(9) 1 d . . P B 1
H64A H -0.0099 1.0871 0.5672 0.047 Uiso 0.571(9) 1 calc R . P B 1
H64B H 0.0707 1.0509 0.5985 0.047 Uiso 0.571(9) 1 calc R . P B 1
H64C H 0.0652 1.1553 0.5761 0.047 Uiso 0.571(9) 1 calc R . P B 1
C65 C 0.0348(19) 0.9803(19) 0.4769(14) 0.0313(15) Uani 0.571(9) 1 d . . P B 1
H65A H -0.0225 0.9923 0.4846 0.047 Uiso 0.571(9) 1 calc R . P B 1
H65B H 0.0438 0.9763 0.4345 0.047 Uiso 0.571(9) 1 calc R . P B 1
H65C H 0.0506 0.9220 0.4955 0.047 Uiso 0.571(9) 1 calc R . P B 1
C66 C 0.1915(16) 1.2096(15) 0.4304(11) 0.0313(15) Uani 0.571(9) 1 d D . P B 1
H66 H 0.1384 1.1959 0.4113 0.038 Uiso 0.571(9) 1 calc R . P B 1
C67 C 0.1725(17) 1.2872(17) 0.4791(12) 0.0313(15) Uani 0.571(9) 1 d . . P B 1
H67A H 0.1376 1.2610 0.5097 0.047 Uiso 0.571(9) 1 calc R . P B 1
H67B H 0.2233 1.3082 0.4969 0.047 Uiso 0.571(9) 1 calc R . P B 1
H67C H 0.1451 1.3395 0.4605 0.047 Uiso 0.571(9) 1 calc R . P B 1
C68 C 0.240(2) 1.242(2) 0.3867(17) 0.0313(15) Uani 0.571(9) 1 d . . P B 1
H68A H 0.2167 1.2990 0.3706 0.047 Uiso 0.571(9) 1 calc R . P B 1
H68B H 0.2939 1.2550 0.4025 0.047 Uiso 0.571(9) 1 calc R . P B 1
H68C H 0.2440 1.1957 0.3554 0.047 Uiso 0.571(9) 1 calc R . P B 1
C52C C 0.1823(15) 1.1011(19) 0.4649(12) 0.026(2) Uani 0.429(9) 1 d . . P B 2
H52C H 0.1405 1.1275 0.4417 0.031 Uiso 0.429(9) 1 calc R . P B 2
C53C C 0.1736(13) 1.0267(19) 0.5050(13) 0.026(2) Uani 0.429(9) 1 d G . P B 2
C54C C 0.2505(18) 1.0088(18) 0.5304(12) 0.026(2) Uani 0.429(9) 1 d G . P B 2
C55C C 0.3067(12) 1.072(2) 0.5059(12) 0.026(2) Uani 0.429(9) 1 d G . P B 2
C56C C 0.2646(17) 1.1291(17) 0.4655(11) 0.026(2) Uani 0.429(9) 1 d G . P B 2
C57C C 0.094(2) 0.9984(19) 0.5204(16) 0.0313(15) Uani 0.429(9) 1 d D . P B 2
H57C H 0.0631 0.9907 0.4829 0.038 Uiso 0.429(9) 1 calc R . P B 2
C58C C 0.046(3) 1.064(2) 0.5586(16) 0.0313(15) Uani 0.429(9) 1 d D . P B 2
H58D H -0.0072 1.0382 0.5665 0.047 Uiso 0.429(9) 1 calc R . P B 2
H58E H 0.0752 1.0738 0.5958 0.047 Uiso 0.429(9) 1 calc R . P B 2
H58F H 0.0404 1.1235 0.5382 0.047 Uiso 0.429(9) 1 calc R . P B 2
C59C C 0.096(2) 0.9051(17) 0.5501(14) 0.0313(15) Uani 0.429(9) 1 d D . P B 2
H59D H 0.0410 0.8865 0.5605 0.047 Uiso 0.429(9) 1 calc R . P B 2
H59E H 0.1196 0.8595 0.5233 0.047 Uiso 0.429(9) 1 calc R . P B 2
H59F H 0.1291 0.9089 0.5858 0.047 Uiso 0.429(9) 1 calc R . P B 2
C60C C 0.273(2) 0.930(2) 0.5769(19) 0.0313(15) Uani 0.429(9) 1 d . . P B 2
H60C H 0.3325 0.9397 0.5787 0.038 Uiso 0.429(9) 1 calc R . P B 2
C61 C 0.253(3) 0.954(3) 0.6340(17) 0.0313(15) Uani 0.429(9) 1 d . . P B 2
H61A H 0.2628 1.0201 0.6398 0.047 Uiso 0.429(9) 1 calc R . P B 2
H61B H 0.1963 0.9399 0.6413 0.047 Uiso 0.429(9) 1 calc R . P B 2
H61C H 0.2873 0.9187 0.6612 0.047 Uiso 0.429(9) 1 calc R . P B 2
C62C C 0.271(2) 0.837(3) 0.541(2) 0.0313(15) Uani 0.429(9) 1 d . . P B 2
H62D H 0.2893 0.8481 0.5009 0.047 Uiso 0.429(9) 1 calc R . P B 2
H62E H 0.3062 0.7918 0.5602 0.047 Uiso 0.429(9) 1 calc R . P B 2
H62F H 0.2153 0.8130 0.5403 0.047 Uiso 0.429(9) 1 calc R . P B 2
C63C C 0.403(2) 1.064(2) 0.5110(17) 0.0313(15) Uani 0.429(9) 1 d D . P B 2
H63C H 0.4205 1.1183 0.4871 0.038 Uiso 0.429(9) 1 calc R . P B 2
C64C C 0.429(3) 1.094(2) 0.570(2) 0.0313(15) Uani 0.429(9) 1 d . . P B 2
H64D H 0.3934 1.1433 0.5840 0.047 Uiso 0.429(9) 1 calc R . P B 2
H64E H 0.4261 1.0416 0.5975 0.047 Uiso 0.429(9) 1 calc R . P B 2
H64F H 0.4849 1.1167 0.5686 0.047 Uiso 0.429(9) 1 calc R . P B 2
C65C C 0.451(2) 0.985(2) 0.4791(14) 0.0313(15) Uani 0.429(9) 1 d D . P B 2
H65D H 0.4265 0.9735 0.4406 0.047 Uiso 0.429(9) 1 calc R . P B 2
H65E H 0.5075 1.0037 0.4740 0.047 Uiso 0.429(9) 1 calc R . P B 2
H65F H 0.4487 0.9287 0.5028 0.047 Uiso 0.429(9) 1 calc R . P B 2
C66C C 0.307(3) 1.214(2) 0.4296(18) 0.0313(15) Uani 0.429(9) 1 d . . P B 2
H66C H 0.3613 1.1961 0.4145 0.038 Uiso 0.429(9) 1 calc R . P B 2
C67C C 0.313(3) 1.291(3) 0.4809(18) 0.0313(15) Uani 0.429(9) 1 d . . P B 2
H67D H 0.3451 1.2671 0.5136 0.047 Uiso 0.429(9) 1 calc R . P B 2
H67E H 0.3384 1.3469 0.4652 0.047 Uiso 0.429(9) 1 calc R . P B 2
H67F H 0.2584 1.3063 0.4950 0.047 Uiso 0.429(9) 1 calc R . P B 2
C68C C 0.262(3) 1.253(3) 0.388(2) 0.0313(15) Uani 0.429(9) 1 d . . P B 2
H68D H 0.2554 1.2101 0.3549 0.047 Uiso 0.429(9) 1 calc R . P B 2
H68E H 0.2086 1.2688 0.4038 0.047 Uiso 0.429(9) 1 calc R . P B 2
H68F H 0.2887 1.3093 0.3740 0.047 Uiso 0.429(9) 1 calc R . P B 2
F12A F 0.4158(8) 0.5590(9) 0.1429(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F13A F 0.4190(7) 0.7281(8) 0.1092(5) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F14A F 0.2860(8) 0.8347(10) 0.1137(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F15A F 0.1419(8) 0.7598(10) 0.1461(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F16A F 0.1349(7) 0.5799(11) 0.1799(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F22A F 0.3988(8) 0.4992(10) 0.2616(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F23A F 0.3950(7) 0.5360(9) 0.3755(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F24A F 0.2608(7) 0.5254(13) 0.4375(7) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F25A F 0.1186(7) 0.4863(9) 0.3810(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F26A F 0.1169(8) 0.4440(11) 0.2641(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F32A F 0.1928(8) 0.2831(10) 0.2302(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F33A F 0.0739(8) 0.1805(10) 0.1841(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F34A F 0.0026(7) 0.2342(9) 0.0829(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F35A F 0.0566(8) 0.3857(9) 0.0277(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F36A F 0.1742(8) 0.4945(10) 0.0729(7) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F42A F 0.3610(8) 0.3078(10) 0.2585(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F43A F 0.4801(8) 0.2023(10) 0.2201(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F44A F 0.5275(8) 0.2126(10) 0.1064(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F45A F 0.4546(7) 0.3249(10) 0.0309(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
F46A F 0.3343(8) 0.4337(10) 0.0687(6) 0.0269(6) Uani 0.690(4) 1 d . . P C 1
C11A C 0.2738(7) 0.5616(7) 0.1625(7) 0.0186(8) Uani 0.690(4) 1 d . . P C 1
C12A C 0.3476(6) 0.6010(9) 0.1476(7) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C0AA C 0.3518(6) 0.6940(9) 0.1331(7) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C1AA C 0.2821(8) 0.7476(7) 0.1335(7) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C15A C 0.2083(6) 0.7082(8) 0.1484(7) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C16A C 0.2041(6) 0.6152(8) 0.1628(7) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C24A C 0.2572(8) 0.5058(12) 0.3800(5) 0.0186(8) Uani 0.690(4) 1 d . . P C 1
C23A C 0.3290(7) 0.5099(11) 0.3484(6) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C22A C 0.3293(7) 0.4896(11) 0.2887(6) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C21A C 0.2577(8) 0.4653(13) 0.2606(5) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C26A C 0.1859(6) 0.4612(12) 0.2922(6) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C25A C 0.1856(6) 0.4815(11) 0.3519(6) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C31A C 0.1873(8) 0.3930(9) 0.1543(6) 0.0186(8) Uani 0.690(4) 1 d . . P C 1
C32A C 0.1602(8) 0.3138(9) 0.1826(5) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C33A C 0.0993(8) 0.2608(8) 0.1574(6) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C34A C 0.0654(7) 0.2870(9) 0.1040(6) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C35A C 0.0926(8) 0.3662(9) 0.0758(5) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C36A C 0.1535(8) 0.4192(7) 0.1010(6) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C41A C 0.3458(8) 0.3796(9) 0.1656(6) 0.0186(8) Uani 0.690(4) 1 d . . P C 1
C42A C 0.3833(8) 0.3189(10) 0.2042(4) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C43A C 0.4440(8) 0.2605(9) 0.1841(5) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C44A C 0.4672(7) 0.2629(10) 0.1254(6) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C45A C 0.4296(8) 0.3236(11) 0.0868(5) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
C46A C 0.3689(8) 0.3820(9) 0.1069(6) 0.0186(8) Uani 0.690(4) 1 d G . P C 1
B1A B 0.2706(12) 0.4560(17) 0.1841(11) 0.0186(8) Uani 0.690(4) 1 d . . P C 1
F52A F 0.9176(10) -0.0163(11) 0.3541(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F53A F 0.9247(10) -0.1974(11) 0.3772(6) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F54A F 0.7770(11) -0.2984(12) 0.3831(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F55A F 0.6392(10) -0.2178(12) 0.3522(8) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F56A F 0.6348(10) -0.0455(13) 0.3226(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F62A F 0.6710(10) 0.0450(12) 0.4282(8) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F63A F 0.5622(10) 0.1396(10) 0.4795(6) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F64A F 0.5035(9) 0.2952(11) 0.4263(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F65A F 0.5709(10) 0.3552(11) 0.3211(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F66A F 0.6906(10) 0.2572(12) 0.2703(8) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F72A F 0.8617(10) 0.2268(12) 0.2381(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F73A F 0.9792(10) 0.3316(11) 0.2726(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F74A F 1.0230(10) 0.3349(12) 0.3903(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F75A F 0.9405(9) 0.2173(11) 0.4701(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F76A F 0.8319(10) 0.1029(12) 0.4316(8) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F82A F 0.8942(10) 0.0460(12) 0.2357(8) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F83A F 0.8858(10) 0.0115(11) 0.1179(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F84A F 0.7380(11) 0.0083(11) 0.0634(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F85A F 0.6058(9) 0.0604(11) 0.1236(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
F86A F 0.6124(10) 0.0968(12) 0.2332(7) 0.0351(7) Uani 0.620(4) 1 d . . P D 1
C51A C 0.7746(9) -0.0227(8) 0.3373(8) 0.0254(10) Uani 0.620(4) 1 d . . P D 1
C52A C 0.8481(7) -0.0598(9) 0.3552(8) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C53A C 0.8526(8) -0.1515(10) 0.3728(8) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C54A C 0.7835(9) -0.2061(8) 0.3724(8) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C55A C 0.7100(8) -0.1691(10) 0.3544(8) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C56A C 0.7056(7) -0.0774(10) 0.3369(8) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C61A C 0.6863(10) 0.1452(11) 0.3450(7) 0.0254(10) Uani 0.620(4) 1 d . . P D 1
C62A C 0.6544(10) 0.1146(9) 0.3980(7) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C63A C 0.5932(10) 0.1643(10) 0.4254(6) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C64A C 0.5639(9) 0.2446(10) 0.3997(7) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C65A C 0.5958(10) 0.2753(9) 0.3467(7) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C66A C 0.6570(10) 0.2256(11) 0.3193(6) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C71A C 0.8435(10) 0.1588(10) 0.3329(7) 0.0254(10) Uani 0.620(4) 1 d . . P D 1
C72A C 0.8810(11) 0.2186(11) 0.2937(6) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C73A C 0.9420(10) 0.2771(10) 0.3132(6) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C74A C 0.9654(9) 0.2758(11) 0.3719(7) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C75A C 0.9279(10) 0.2160(11) 0.4110(5) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C76A C 0.8670(10) 0.1574(10) 0.3915(7) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C81A C 0.7573(10) 0.0721(12) 0.2406(5) 0.0254(10) Uani 0.620(4) 1 d . . P D 1
C82A C 0.8258(8) 0.0465(11) 0.2092(7) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C83A C 0.8197(8) 0.0253(12) 0.1498(6) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C84A C 0.7451(10) 0.0298(12) 0.1217(5) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C85A C 0.6766(8) 0.0554(12) 0.1531(6) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
C86A C 0.6827(8) 0.0766(13) 0.2125(6) 0.0254(10) Uani 0.620(4) 1 d G . P D 1
B2A B 0.7641(18) 0.091(2) 0.3137(15) 0.0254(10) Uani 0.620(4) 1 d . . P D 1
F12B F 0.3681(13) 0.585(2) 0.1781(12) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F13B F 0.3618(13) 0.7549(17) 0.1426(12) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F14B F 0.2263(15) 0.8398(14) 0.1259(11) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F15B F 0.0746(12) 0.7345(18) 0.1185(11) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F16B F 0.0825(13) 0.5603(17) 0.1551(11) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F22B F 0.3885(14) 0.438(2) 0.2608(11) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F23B F 0.3932(13) 0.4679(19) 0.3817(11) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F24B F 0.2402(17) 0.521(3) 0.4385(12) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F25B F 0.1065(13) 0.534(2) 0.3693(12) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F26B F 0.1058(13) 0.500(2) 0.2652(13) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F32B F 0.1361(16) 0.313(2) 0.2623(9) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F33B F 0.0242(15) 0.2001(18) 0.2191(12) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F34B F -0.0221(14) 0.2061(19) 0.1087(12) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F35B F 0.0677(15) 0.326(2) 0.0261(9) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F36B F 0.1691(15) 0.4380(19) 0.0672(11) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F42B F 0.3052(15) 0.2789(19) 0.2287(11) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F43B F 0.4252(15) 0.1780(17) 0.1796(12) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F44B F 0.4989(14) 0.2355(18) 0.0752(12) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F45B F 0.4322(16) 0.3886(18) 0.0226(11) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
F46B F 0.3349(15) 0.4894(19) 0.0740(13) 0.0269(6) Uani 0.310(4) 1 d D . P C 2
C11B C 0.2223(14) 0.5617(12) 0.1616(13) 0.0186(8) Uani 0.310(4) 1 d . . P C 2
C12B C 0.2958(11) 0.6081(15) 0.1612(13) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C13B C 0.2989(10) 0.7006(15) 0.1452(14) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C14B C 0.2284(13) 0.7467(11) 0.1297(14) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C15B C 0.1548(10) 0.7004(15) 0.1301(13) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C16B C 0.1517(10) 0.6079(16) 0.1461(13) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C26B C 0.1792(12) 0.487(2) 0.2892(13) 0.0186(8) Uani 0.310(4) 1 d D . P C 2
C25B C 0.1811(12) 0.5067(18) 0.3490(12) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C24B C 0.2540(17) 0.504(2) 0.3794(9) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C23B C 0.3250(12) 0.481(2) 0.3501(12) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C22B C 0.3231(12) 0.462(2) 0.2903(12) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C21B C 0.2502(17) 0.465(3) 0.2599(10) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C31B C 0.1633(14) 0.3754(18) 0.1678(11) 0.0186(8) Uani 0.310(4) 1 d D . P C 2
C36B C 0.1410(16) 0.3825(19) 0.1091(10) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C35B C 0.0782(16) 0.329(2) 0.0873(7) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C34B C 0.0377(14) 0.2678(17) 0.1242(11) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C33B C 0.0601(15) 0.2608(17) 0.1829(10) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C32B C 0.1229(16) 0.3145(19) 0.2047(7) 0.0186(8) Uani 0.310(4) 1 d DG . P C 2
C41B C 0.321(3) 0.399(3) 0.1571(19) 0.0186(8) Uani 0.310(4) 1 d . . P C 2
C42B C 0.345(2) 0.312(3) 0.1785(15) 0.0186(8) Uani 0.310(4) 1 d D . P C 2
C43B C 0.396(2) 0.2612(18) 0.1564(17) 0.0186(8) Uani 0.310(4) 1 d D . P C 2
C44B C 0.438(2) 0.287(3) 0.1007(18) 0.0186(8) Uani 0.310(4) 1 d D . P C 2
C45B C 0.414(2) 0.353(3) 0.0792(14) 0.0186(8) Uani 0.310(4) 1 d D . P C 2
C46B C 0.371(3) 0.415(2) 0.1019(18) 0.0186(8) Uani 0.310(4) 1 d D . P C 2
B1B B 0.246(2) 0.439(3) 0.1873(14) 0.0186(8) Uani 0.310(4) 1 d D . P C 2
F52B F 0.8941(13) -0.0310(16) 0.3184(10) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F53B F 0.8930(13) -0.2064(15) 0.3500(11) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F54B F 0.7362(16) -0.2913(15) 0.3942(10) 0.0351(7) Uani 0.380(4) 1 d . . P D 2
F55B F 0.6144(13) -0.1989(15) 0.3887(10) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F56B F 0.6061(12) -0.0165(15) 0.3628(10) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F62B F 0.6949(13) 0.1073(15) 0.4353(9) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F63B F 0.5357(13) 0.2092(16) 0.4628(9) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F64B F 0.4957(13) 0.3312(17) 0.4026(11) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F65B F 0.5451(14) 0.3455(15) 0.2857(10) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F66B F 0.6607(15) 0.2392(16) 0.2443(9) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F72B F 0.8269(14) 0.2629(17) 0.2664(10) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F73B F 0.9521(15) 0.3591(14) 0.3042(10) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F74B F 1.0191(15) 0.3201(17) 0.4111(10) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F75B F 0.9660(15) 0.1667(17) 0.4739(9) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F76B F 0.8516(15) 0.0587(16) 0.4299(10) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F82B F 0.9118(12) 0.1067(16) 0.2320(10) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F83B F 0.9157(12) 0.0613(17) 0.1238(9) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F84B F 0.7730(16) 0.0211(18) 0.0620(9) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F85B F 0.6330(13) -0.0009(16) 0.1214(10) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
F86B F 0.6254(13) 0.0350(18) 0.2397(10) 0.0351(7) Uani 0.380(4) 1 d D . P D 2
C51B C 0.7557(13) -0.0135(10) 0.3403(11) 0.0254(10) Uani 0.380(4) 1 d D . P D 2
C52B C 0.8257(10) -0.0667(14) 0.3385(11) 0.0254(10) Uani 0.380(4) 1 d DG . P D
2
C53B C 0.8226(11) -0.1598(14) 0.3529(12) 0.0254(10) Uani 0.380(4) 1 d DG . P D
2
C54B C 0.7495(14) -0.1997(10) 0.3692(11) 0.0254(10) Uani 0.380(4) 1 d G . P D 2
C55B C 0.6796(10) -0.1466(14) 0.3711(11) 0.0254(10) Uani 0.380(4) 1 d DG . P D
2
C56B C 0.6827(10) -0.0535(14) 0.3566(12) 0.0254(10) Uani 0.380(4) 1 d DG . P D
2
C61B C 0.6739(14) 0.1533(16) 0.3379(9) 0.0254(10) Uani 0.380(4) 1 d D . P D 2
C62B C 0.6488(15) 0.1485(16) 0.3961(9) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C63B C 0.5917(14) 0.2105(18) 0.4172(7) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C64B C 0.5595(13) 0.2773(15) 0.3800(10) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C65B C 0.5846(14) 0.2821(14) 0.3218(9) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C66B C 0.6418(15) 0.2201(18) 0.3007(7) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C71B C 0.8409(15) 0.1547(15) 0.3403(11) 0.0254(10) Uani 0.380(4) 1 d D . P D 2
C72B C 0.8676(15) 0.2350(16) 0.3131(8) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C73B C 0.9275(15) 0.2882(13) 0.3394(10) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C74B C 0.9605(13) 0.2613(14) 0.3928(10) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C75B C 0.9338(15) 0.1811(16) 0.4201(8) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C76B C 0.8740(16) 0.1278(14) 0.3938(11) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C81B C 0.7655(13) 0.0796(19) 0.2414(7) 0.0254(10) Uani 0.380(4) 1 d D . P D 2
C82B C 0.8388(10) 0.0875(18) 0.2121(9) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C83B C 0.8436(9) 0.0670(18) 0.1525(9) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C84B C 0.7749(13) 0.0385(18) 0.1223(7) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C85B C 0.7015(10) 0.0306(18) 0.1516(10) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
C86B C 0.6968(9) 0.0511(19) 0.2112(9) 0.0254(10) Uani 0.380(4) 1 d DG . P D 2
B2B B 0.7594(17) 0.0960(19) 0.3150(13) 0.0254(10) Uani 0.380(4) 1 d D . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C1 2.575(13) . ?
Y1 C2 2.610(16) . ?
Y1 C3 2.610(16) . ?
Y1 C4 2.565(15) . ?
Y1 C5 2.572(14) . ?
Y1 C18 2.574(14) . ?
Y1 C19 2.535(15) . ?
Y1 C20 2.551(13) . ?
Y1 C21 2.581(15) . ?
Y1 C22 2.636(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.38(2) . ?
C1 C5 1.44(2) . ?
C2 C3 1.47(2) . ?
C2 C6 1.43(2) . ?
C3 C4 1.445(19) . ?
C3 C9 1.43(2) . ?
C4 C5 1.43(2) . ?
C4 C12 1.58(2) . ?
C5 C15 1.54(2) . ?
C6 H6 1.0000 . ?
C6 C7 1.53(2) . ?
C6 C8 1.54(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.50(2) . ?
C9 C11 1.61(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 H12A 1.0000 . ?
C12 C13 1.56(2) . ?
C12 C14 1.46(2) . ?
C12 C13A 1.50(2) . ?
C12 C14A 1.54(2) . ?
C15 H15 1.0000 . ?
C15 C16 1.58(2) . ?
C15 C17 1.54(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.426(17) . ?
C18 C22 1.33(2) . ?
C19 C20 1.34(2) . ?
C19 C26 1.56(2) . ?
C20 C21 1.489(18) . ?
C20 C29 1.495(19) . ?
C21 C22 1.460(17) . ?
C21 C32 1.52(2) . ?
C22 C23 1.51(2) . ?
C23 H23 1.0000 . ?
C23 C24 1.63(2) . ?
C23 C25 1.51(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.45(2) . ?
C26 C28 1.55(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.53(2) . ?
C29 C31 1.48(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.58(2) . ?
C32 C34 1.52(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
Y2 C35 2.550(17) . ?
Y2 C36 2.631(17) . ?
Y2 C37 2.612(17) . ?
Y2 C38 2.598(18) . ?
Y2 C39 2.599(18) . ?
Y2 C52 2.397(18) . ?
Y2 C53 2.33(2) . ?
Y2 C54 2.57(2) . ?
Y2 C55 2.766(18) . ?
Y2 C56 2.666(17) . ?
Y2A C35 2.589(19) . ?
Y2A C36 2.33(2) . ?
Y2A C37 2.428(19) . ?
Y2A C38 2.81(2) . ?
Y2A C39 2.92(2) . ?
Y2A C52C 2.38(3) . ?
Y2A C53C 2.30(3) . ?
Y2A C54C 2.65(3) . ?
Y2A C55C 2.91(3) . ?
Y2A C56C 2.76(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.45(2) . ?
C35 C39 1.37(2) . ?
C36 C37 1.34(2) . ?
C36 C40 1.57(2) . ?
C37 C38 1.44(2) . ?
C37 C43 1.56(2) . ?
C38 C39 1.49(2) . ?
C38 C46 1.46(2) . ?
C39 C49 1.48(2) . ?
C40 H40 1.0000 . ?
C40 C41 1.58(3) . ?
C40 C42 1.52(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.45(2) . ?
C43 C45 1.34(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.51(2) . ?
C46 C48 1.52(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.46(3) . ?
C49 C51 1.54(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.4200 . ?
C52 C56 1.4200 . ?
C53 C54 1.4200 . ?
C53 C57 1.55(3) . ?
C54 C55 1.4200 . ?
C54 C60 1.57(3) . ?
C55 C56 1.4200 . ?
C55 C63 1.42(3) . ?
C56 C66 1.48(2) . ?
C57 H57 1.0000 . ?
C57 C58 1.46(4) . ?
C57 C59 1.44(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61C 1.47(4) . ?
C60 C62 1.46(4) . ?
C61C H61D 0.9800 . ?
C61C H61E 0.9800 . ?
C61C H61F 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C64 1.67(4) . ?
C63 C65 1.54(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.61(4) . ?
C66 C68 1.36(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C52C H52C 0.9500 . ?
C52C C53C 1.4200 . ?
C52C C56C 1.4200 . ?
C53C C54C 1.4200 . ?
C53C C57C 1.42(4) . ?
C54C C55C 1.4200 . ?
C54C C60C 1.60(4) . ?
C55C C56C 1.4200 . ?
C55C C63C 1.61(4) . ?
C56C C66C 1.63(4) . ?
C57C H57C 1.0000 . ?
C57C C58C 1.51(3) . ?
C57C C59C 1.51(2) . ?
C58C H58D 0.9800 . ?
C58C H58E 0.9800 . ?
C58C H58F 0.9800 . ?
C59C H59D 0.9800 . ?
C59C H59E 0.9800 . ?
C59C H59F 0.9800 . ?
C60C H60C 1.0000 . ?
C60C C61 1.38(6) . ?
C60C C62C 1.58(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62C H62D 0.9800 . ?
C62C H62E 0.9800 . ?
C62C H62F 0.9800 . ?
C63C H63C 1.0000 . ?
C63C C64C 1.48(5) . ?
C63C C65C 1.56(3) . ?
C64C H64D 0.9800 . ?
C64C H64E 0.9800 . ?
C64C H64F 0.9800 . ?
C65C H65D 0.9800 . ?
C65C H65E 0.9800 . ?
C65C H65F 0.9800 . ?
C66C H66C 1.0000 . ?
C66C C67C 1.62(6) . ?
C66C C68C 1.33(6) . ?
C67C H67D 0.9800 . ?
C67C H67E 0.9800 . ?
C67C H67F 0.9800 . ?
C68C H68D 0.9800 . ?
C68C H68E 0.9800 . ?
C68C H68F 0.9800 . ?
F12A C12A 1.286(15) . ?
F13A C0AA 1.333(15) . ?
F14A C1AA 1.341(17) . ?
F15A C15A 1.329(16) . ?
F16A C16A 1.313(16) . ?
F22A C22A 1.314(16) . ?
F23A C23A 1.309(16) . ?
F24A C24A 1.340(17) . ?
F25A C25A 1.293(16) . ?
F26A C26A 1.332(16) . ?
F32A C32A 1.290(16) . ?
F33A C33A 1.377(16) . ?
F34A C34A 1.377(15) . ?
F35A C35A 1.277(15) . ?
F36A C36A 1.310(17) . ?
F42A C42A 1.301(17) . ?
F43A C43A 1.317(16) . ?
F44A C44A 1.309(16) . ?
F45A C45A 1.337(17) . ?
F46A C46A 1.282(17) . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C11A B1A 1.61(3) . ?
C12A C0AA 1.3900 . ?
C0AA C1AA 1.3900 . ?
C1AA C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C24A C23A 1.3900 . ?
C24A C25A 1.3900 . ?
C23A C22A 1.3900 . ?
C22A C21A 1.3900 . ?
C21A C26A 1.3900 . ?
C21A B1A 1.76(3) . ?
C26A C25A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C31A B1A 1.79(2) . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C41A B1A 1.72(2) . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C45A C46A 1.3900 . ?
F52A C52A 1.31(2) . ?
F53A C53A 1.37(2) . ?
F54A C54A 1.36(2) . ?
F55A C55A 1.37(2) . ?
F56A C56A 1.30(2) . ?
F62A C62A 1.25(2) . ?
F63A C63A 1.381(19) . ?
F64A C64A 1.378(19) . ?
F65A C65A 1.360(19) . ?
F66A C66A 1.33(2) . ?
F72A C72A 1.31(2) . ?
F73A C73A 1.36(2) . ?
F74A C74A 1.347(19) . ?
F75A C75A 1.36(2) . ?
F76A C76A 1.34(2) . ?
F82A C82A 1.28(2) . ?
F83A C83A 1.33(2) . ?
F84A C84A 1.367(18) . ?
F85A C85A 1.352(18) . ?
F86A C86A 1.29(2) . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C51A B2A 1.75(3) . ?
C52A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C61A C62A 1.3900 . ?
C61A C66A 1.3900 . ?
C61A B2A 1.67(3) . ?
C62A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C65A C66A 1.3900 . ?
C71A C72A 1.3900 . ?
C71A C76A 1.3900 . ?
C71A B2A 1.69(3) . ?
C72A C73A 1.3900 . ?
C73A C74A 1.3900 . ?
C74A C75A 1.3900 . ?
C75A C76A 1.3900 . ?
C81A C82A 1.3900 . ?
C81A C86A 1.3900 . ?
C81A B2A 1.69(3) . ?
C82A C83A 1.3900 . ?
C83A C84A 1.3900 . ?
C84A C85A 1.3900 . ?
C85A C86A 1.3900 . ?
F12B C12B 1.30(2) . ?
F13B C13B 1.31(2) . ?
F14B C14B 1.35(2) . ?
F15B C15B 1.44(2) . ?
F16B C16B 1.35(2) . ?
F22B C22B 1.32(2) . ?
F23B C23B 1.35(2) . ?
F24B C24B 1.39(2) . ?
F25B C25B 1.37(2) . ?
F26B C26B 1.34(2) . ?
F32B C32B 1.33(2) . ?
F33B C33B 1.34(2) . ?
F34B C34B 1.38(2) . ?
F35B C35B 1.40(2) . ?
F36B C36B 1.33(2) . ?
F42B C42B 1.41(2) . ?
F43B C43B 1.40(2) . ?
F44B C44B 1.38(2) . ?
F45B C45B 1.42(2) . ?
F46B C46B 1.39(2) . ?
C11B C12B 1.3900 . ?
C11B C16B 1.3900 . ?
C11B B1B 1.91(5) . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C15B C16B 1.3900 . ?
C26B C25B 1.3900 . ?
C26B C21B 1.3900 . ?
C25B C24B 1.3900 . ?
C24B C23B 1.3900 . ?
C23B C22B 1.3900 . ?
C22B C21B 1.3900 . ?
C21B B1B 1.69(3) . ?
C31B C36B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B B1B 1.71(3) . ?
C36B C35B 1.3900 . ?
C35B C34B 1.3900 . ?
C34B C33B 1.3900 . ?
C33B C32B 1.3900 . ?
C41B C42B 1.40(5) . ?
C41B C46B 1.53(6) . ?
C41B B1B 1.53(6) . ?
C42B C43B 1.23(5) . ?
C43B C44B 1.50(5) . ?
C44B C45B 1.14(5) . ?
C45B C46B 1.26(5) . ?
F52B C52B 1.33(2) . ?
F53B C53B 1.35(2) . ?
F54B C54B 1.46(3) . ?
F55B C55B 1.38(2) . ?
F56B C56B 1.38(2) . ?
F62B C62B 1.32(2) . ?
F63B C63B 1.39(2) . ?
F64B C64B 1.41(2) . ?
F65B C65B 1.40(2) . ?
F66B C66B 1.35(2) . ?
F72B C72B 1.32(2) . ?
F73B C73B 1.36(2) . ?
F74B C74B 1.36(2) . ?
F75B C75B 1.35(2) . ?
F76B C76B 1.35(2) . ?
F82B C82B 1.32(2) . ?
F83B C83B 1.36(2) . ?
F84B C84B 1.39(2) . ?
F85B C85B 1.40(2) . ?
F86B C86B 1.37(2) . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C51B B2B 1.69(3) . ?
C52B C53B 1.3900 . ?
C53B C54B 1.3900 . ?
C54B C55B 1.3900 . ?
C55B C56B 1.3900 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C61B B2B 1.72(3) . ?
C62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C64B C65B 1.3900 . ?
C65B C66B 1.3900 . ?
C71B C72B 1.3900 . ?
C71B C76B 1.3900 . ?
C71B B2B 1.69(3) . ?
C72B C73B 1.3900 . ?
C73B C74B 1.3900 . ?
C74B C75B 1.3900 . ?
C75B C76B 1.3900 . ?
C81B C82B 1.3900 . ?
C81B C86B 1.3900 . ?
C81B B2B 1.69(3) . ?
C82B C83B 1.3900 . ?
C83B C84B 1.3900 . ?
C84B C85B 1.3900 . ?
C85B C86B 1.3900 . ?

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
C1 Y1 C2 30.8(5) . . ?
C1 Y1 C3 53.2(5) . . ?
C1 Y1 C21 121.6(5) . . ?
C1 Y1 C22 96.3(4) . . ?
C2 Y1 C22 112.8(5) . . ?
C3 Y1 C2 32.7(5) . . ?
C3 Y1 C22 145.5(5) . . ?
C4 Y1 C1 52.6(5) . . ?
C4 Y1 C2 52.7(5) . . ?
C4 Y1 C3 32.4(4) . . ?
C4 Y1 C5 32.3(5) . . ?
C4 Y1 C18 151.2(5) . . ?
C4 Y1 C21 142.7(5) . . ?
C4 Y1 C22 142.3(5) . . ?
C5 Y1 C1 32.6(5) . . ?
C5 Y1 C2 53.2(4) . . ?
C5 Y1 C3 54.5(5) . . ?
C5 Y1 C18 125.7(5) . . ?
C5 Y1 C21 119.3(5) . . ?
C5 Y1 C22 110.0(5) . . ?
C18 Y1 C1 99.2(5) . . ?
C18 Y1 C2 100.7(5) . . ?
C18 Y1 C3 129.1(5) . . ?
C18 Y1 C21 52.6(4) . . ?
C18 Y1 C22 29.6(4) . . ?
C19 Y1 C1 128.7(5) . . ?
C19 Y1 C2 118.1(5) . . ?
C19 Y1 C3 131.7(5) . . ?
C19 Y1 C4 163.2(5) . . ?
C19 Y1 C5 158.1(5) . . ?
C19 Y1 C18 32.4(4) . . ?
C19 Y1 C20 30.6(5) . . ?
C19 Y1 C21 53.6(4) . . ?
C19 Y1 C22 51.7(4) . . ?
C20 Y1 C1 148.6(4) . . ?
C20 Y1 C2 148.7(5) . . ?
C20 Y1 C3 152.5(5) . . ?
C20 Y1 C4 156.6(5) . . ?
C20 Y1 C5 152.1(5) . . ?
C20 Y1 C18 52.1(4) . . ?
C20 Y1 C21 33.7(4) . . ?
C20 Y1 C22 52.7(4) . . ?
C21 Y1 C2 144.7(5) . . ?
C21 Y1 C3 173.7(5) . . ?
C21 Y1 C22 32.5(4) . . ?
Y1 C1 H1 117.5 . . ?
C2 C1 Y1 76.0(8) . . ?
C2 C1 H1 124.7 . . ?
C2 C1 C5 110.7(13) . . ?
C5 C1 Y1 73.6(8) . . ?
C5 C1 H1 124.7 . . ?
C1 C2 Y1 73.2(8) . . ?
C1 C2 C3 109.2(13) . . ?
C1 C2 C6 125.4(15) . . ?
C3 C2 Y1 73.7(9) . . ?
C6 C2 Y1 129.1(10) . . ?
C6 C2 C3 124.3(15) . . ?
C2 C3 Y1 73.7(9) . . ?
C4 C3 Y1 72.1(10) . . ?
C4 C3 C2 104.1(14) . . ?
C9 C3 Y1 118.8(11) . . ?
C9 C3 C2 130.2(15) . . ?
C9 C3 C4 125.7(16) . . ?
C3 C4 Y1 75.5(10) . . ?
C3 C4 C12 126.8(14) . . ?
C5 C4 Y1 74.1(8) . . ?
C5 C4 C3 111.2(14) . . ?
C5 C4 C12 122.0(13) . . ?
C12 C4 Y1 117.8(9) . . ?
C1 C5 Y1 73.8(8) . . ?
C1 C5 C15 123.6(13) . . ?
C4 C5 Y1 73.6(8) . . ?
C4 C5 C1 104.8(13) . . ?
C4 C5 C15 129.3(14) . . ?
C15 C5 Y1 130.5(11) . . ?
C2 C6 H6 106.3 . . ?
C2 C6 C7 110.5(14) . . ?
C2 C6 C8 116.6(15) . . ?
C7 C6 H6 106.3 . . ?
C7 C6 C8 110.2(15) . . ?
C8 C6 H6 106.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9 95.6 . . ?
C3 C9 C10 118.8(14) . . ?
C3 C9 C11 114.0(14) . . ?
C10 C9 H9 95.6 . . ?
C10 C9 C11 124.4(14) . . ?
C11 C9 H9 95.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 104.1 . . ?
C4 C12 H12A 102.0 . . ?
C13 C12 C4 107.2(13) . . ?
C13 C12 H12 104.1 . . ?
C14 C12 C4 117.7(15) . . ?
C14 C12 H12 104.1 . . ?
C14 C12 C13 117.8(17) . . ?
C13A C12 C4 110(2) . . ?
C13A C12 H12A 102.0 . . ?
C13A C12 C14A 110(2) . . ?
C14A C12 C4 127.1(15) . . ?
C14A C12 H12A 102.0 . . ?
C5 C15 H15 108.5 . . ?
C5 C15 C16 111.4(14) . . ?
C16 C15 H15 108.5 . . ?
C17 C15 C5 111.8(13) . . ?
C17 C15 H15 108.5 . . ?
C17 C15 C16 108.2(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Y1 C18 H18 116.6 . . ?
C19 C18 Y1 72.3(8) . . ?
C19 C18 H18 125.2 . . ?
C22 C18 Y1 77.8(8) . . ?
C22 C18 H18 125.2 . . ?
C22 C18 C19 109.7(12) . . ?
C18 C19 Y1 75.3(8) . . ?
C18 C19 C26 122.5(13) . . ?
C20 C19 Y1 75.3(8) . . ?
C20 C19 C18 108.7(12) . . ?
C20 C19 C26 128.2(13) . . ?
C26 C19 Y1 122.5(10) . . ?
C19 C20 Y1 74.0(8) . . ?
C19 C20 C21 108.9(11) . . ?
C19 C20 C29 126.6(14) . . ?
C21 C20 Y1 74.2(7) . . ?
C21 C20 C29 124.2(14) . . ?
C29 C20 Y1 113.2(9) . . ?
C20 C21 Y1 72.0(7) . . ?
C20 C21 C32 128.8(13) . . ?
C22 C21 Y1 75.8(8) . . ?
C22 C21 C20 102.8(11) . . ?
C22 C21 C32 128.4(13) . . ?
C32 C21 Y1 118.1(10) . . ?
C18 C22 Y1 72.6(8) . . ?
C18 C22 C21 109.7(11) . . ?
C18 C22 C23 128.8(13) . . ?
C21 C22 Y1 71.7(7) . . ?
C21 C22 C23 120.9(13) . . ?
C23 C22 Y1 129.2(10) . . ?
C22 C23 H23 107.6 . . ?
C22 C23 C24 110.3(13) . . ?
C24 C23 H23 107.6 . . ?
C25 C23 C22 112.6(12) . . ?
C25 C23 H23 107.6 . . ?
C25 C23 C24 110.9(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 H26 105.8 . . ?
C27 C26 C19 111.9(13) . . ?
C27 C26 H26 105.8 . . ?
C27 C26 C28 119.3(15) . . ?
C28 C26 C19 107.2(14) . . ?
C28 C26 H26 105.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29 104.1 . . ?
C20 C29 C30 114.2(12) . . ?
C30 C29 H29 104.1 . . ?
C31 C29 C20 116.1(14) . . ?
C31 C29 H29 104.1 . . ?
C31 C29 C30 112.5(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C32 H32 106.9 . . ?
C21 C32 C33 109.8(14) . . ?
C33 C32 H32 106.9 . . ?
C34 C32 C21 117.2(13) . . ?
C34 C32 H32 106.9 . . ?
C34 C32 C33 108.7(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C35 Y2 C36 32.4(5) . . ?
C35 Y2 C37 51.6(5) . . ?
C35 Y2 C38 52.6(5) . . ?
C35 Y2 C39 30.8(5) . . ?
C35 Y2 C54 147.5(5) . . ?
C35 Y2 C55 118.4(5) . . ?
C35 Y2 C56 95.8(5) . . ?
C36 Y2 C55 109.6(6) . . ?
C36 Y2 C56 102.0(5) . . ?
C37 Y2 C36 29.6(5) . . ?
C37 Y2 C55 127.3(6) . . ?
C37 Y2 C56 130.0(6) . . ?
C38 Y2 C36 51.9(5) . . ?
C38 Y2 C37 32.0(5) . . ?
C38 Y2 C39 33.3(5) . . ?
C38 Y2 C55 159.3(6) . . ?
C38 Y2 C56 148.5(5) . . ?
C39 Y2 C36 52.5(5) . . ?
C39 Y2 C37 53.0(5) . . ?
C39 Y2 C55 147.0(5) . . ?
C39 Y2 C56 119.1(5) . . ?
C52 Y2 C35 101.6(6) . . ?
C52 Y2 C36 122.8(6) . . ?
C52 Y2 C37 151.7(6) . . ?
C52 Y2 C38 142.2(6) . . ?
C52 Y2 C39 110.0(6) . . ?
C52 Y2 C54 54.9(3) . . ?
C52 Y2 C55 52.3(3) . . ?
C52 Y2 C56 32.0(2) . . ?
C53 Y2 C35 135.2(6) . . ?
C53 Y2 C36 156.0(6) . . ?
C53 Y2 C37 173.2(6) . . ?
C53 Y2 C38 147.8(7) . . ?
C53 Y2 C39 131.5(7) . . ?
C53 Y2 C52 34.9(2) . . ?
C53 Y2 C54 33.2(3) . . ?
C53 Y2 C55 52.7(3) . . ?
C53 Y2 C56 54.2(2) . . ?
C54 Y2 C36 137.6(6) . . ?
C54 Y2 C37 142.7(7) . . ?
C54 Y2 C38 159.1(5) . . ?
C54 Y2 C39 164.0(7) . . ?
C54 Y2 C55 30.6(2) . . ?
C54 Y2 C56 52.0(2) . . ?
C56 Y2 C55 30.24(18) . . ?
C35 Y2A C38 49.9(5) . . ?
C35 Y2A C39 27.8(5) . . ?
C35 Y2A C54C 140.3(9) . . ?
C35 Y2A C55C 111.2(8) . . ?
C35 Y2A C56C 93.8(7) . . ?
C36 Y2A C35 33.7(5) . . ?
C36 Y2A C37 32.6(6) . . ?
C36 Y2A C38 51.9(5) . . ?
C36 Y2A C39 50.7(5) . . ?
C36 Y2A C52C 115.0(10) . . ?
C36 Y2A C54C 168.6(8) . . ?
C36 Y2A C55C 143.2(8) . . ?
C36 Y2A C56C 119.2(7) . . ?
C37 Y2A C35 53.1(6) . . ?
C37 Y2A C38 30.8(5) . . ?
C37 Y2A C39 50.5(5) . . ?
C37 Y2A C54C 158.7(9) . . ?
C37 Y2A C55C 153.6(11) . . ?
C37 Y2A C56C 146.9(7) . . ?
C38 Y2A C39 30.0(5) . . ?
C38 Y2A C55C 123.1(10) . . ?
C52C Y2A C35 105.5(8) . . ?
C52C Y2A C37 146.9(11) . . ?
C52C Y2A C38 153.5(8) . . ?
C52C Y2A C39 123.5(8) . . ?
C52C Y2A C54C 54.0(4) . . ?
C52C Y2A C55C 50.3(4) . . ?
C52C Y2A C56C 31.0(3) . . ?
C53C Y2A C35 140.7(9) . . ?
C53C Y2A C36 140.7(13) . . ?
C53C Y2A C37 155.4(11) . . ?
C53C Y2A C38 167.0(12) . . ?
C53C Y2A C39 153.4(8) . . ?
C53C Y2A C52C 35.2(4) . . ?
C53C Y2A C54C 32.3(4) . . ?
C53C Y2A C55C 50.7(5) . . ?
C53C Y2A C56C 53.0(4) . . ?
C54C Y2A C38 136.1(12) . . ?
C54C Y2A C39 130.2(11) . . ?
C54C Y2A C55C 29.1(3) . . ?
C54C Y2A C56C 50.2(4) . . ?
C55C Y2A C39 105.0(8) . . ?
C56C Y2A C38 128.7(9) . . ?
C56C Y2A C39 100.6(7) . . ?
C56C Y2A C55C 28.8(3) . . ?
Y2 C35 H35 113.8 . . ?
C36 C35 Y2 76.9(10) . . ?
C36 C35 Y2A 63.2(10) . . ?
C36 C35 H35 124.8 . . ?
C39 C35 Y2 76.6(10) . . ?
C39 C35 Y2A 89.8(12) . . ?
C39 C35 H35 124.8 . . ?
C39 C35 C36 110.4(15) . . ?
C35 C36 Y2 70.7(9) . . ?
C35 C36 Y2A 83.1(10) . . ?
C35 C36 C40 124.6(15) . . ?
C37 C36 Y2 74.4(10) . . ?
C37 C36 Y2A 77.8(11) . . ?
C37 C36 C35 107.3(14) . . ?
C37 C36 C40 128.0(15) . . ?
C40 C36 Y2 122.0(11) . . ?
C40 C36 Y2A 108.1(12) . . ?
C36 C37 Y2 76.0(10) . . ?
C36 C37 Y2A 69.6(11) . . ?
C36 C37 C38 110.8(15) . . ?
C36 C37 C43 121.6(15) . . ?
C38 C37 Y2 73.5(10) . . ?
C38 C37 Y2A 89.3(12) . . ?
C38 C37 C43 127.5(15) . . ?
C43 C37 Y2 116.4(11) . . ?
C43 C37 Y2A 106.6(11) . . ?
C37 C38 Y2 74.5(10) . . ?
C37 C38 Y2A 59.9(10) . . ?
C37 C38 C39 105.2(14) . . ?
C37 C38 C46 125.1(16) . . ?
C39 C38 Y2 73.4(9) . . ?
C39 C38 Y2A 79.4(9) . . ?
C46 C38 Y2 122.2(12) . . ?
C46 C38 Y2A 128.7(12) . . ?
C46 C38 C39 129.3(15) . . ?
C35 C39 Y2 72.7(10) . . ?
C35 C39 Y2A 62.3(10) . . ?
C35 C39 C38 106.1(14) . . ?
C35 C39 C49 127.8(16) . . ?
C38 C39 Y2 73.3(9) . . ?
C38 C39 Y2A 70.6(9) . . ?
C49 C39 Y2 125.6(12) . . ?
C49 C39 Y2A 138.1(12) . . ?
C49 C39 C38 125.6(15) . . ?
C36 C40 H40 111.3 . . ?
C36 C40 C41 104.2(14) . . ?
C41 C40 H40 111.3 . . ?
C42 C40 C36 115.5(14) . . ?
C42 C40 H40 111.3 . . ?
C42 C40 C41 102.6(15) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43 100.2 . . ?
C44 C43 C37 111.5(14) . . ?
C44 C43 H43 100.2 . . ?
C45 C43 C37 118.9(17) . . ?
C45 C43 H43 100.2 . . ?
C45 C43 C44 120.3(16) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46 105.2 . . ?
C38 C46 C47 117.6(16) . . ?
C38 C46 C48 114.0(14) . . ?
C47 C46 H46 105.2 . . ?
C47 C46 C48 108.7(15) . . ?
C48 C46 H46 105.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C49 H49 107.4 . . ?
C39 C49 C51 111.8(15) . . ?
C50 C49 C39 108.7(15) . . ?
C50 C49 H49 107.4 . . ?
C50 C49 C51 113.7(16) . . ?
C51 C49 H49 107.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Y2 C52 H52 111.8 . . ?
C53 C52 Y2 70.1(8) . . ?
C53 C52 H52 126.0 . . ?
C53 C52 C56 108.0 . . ?
C56 C52 Y2 84.5(8) . . ?
C56 C52 H52 126.0 . . ?
C52 C53 Y2 75.0(8) . . ?
C52 C53 C57 125.6(14) . . ?
C54 C53 Y2 82.7(8) . . ?
C54 C53 C52 108.0 . . ?
C54 C53 C57 126.1(14) . . ?
C57 C53 Y2 114.7(14) . . ?
C53 C54 Y2 64.1(7) . . ?
C53 C54 C55 108.0 . . ?
C53 C54 C60 125.5(16) . . ?
C55 C54 Y2 82.2(7) . . ?
C55 C54 C60 126.4(16) . . ?
C60 C54 Y2 116.3(14) . . ?
C54 C55 Y2 67.2(7) . . ?
C56 C55 Y2 71.0(7) . . ?
C56 C55 C54 108.0 . . ?
C63 C55 Y2 124.6(15) . . ?
C63 C55 C54 127.9(16) . . ?
C63 C55 C56 124.0(16) . . ?
C52 C56 Y2 63.5(7) . . ?
C52 C56 C66 117.7(15) . . ?
C55 C56 Y2 78.8(7) . . ?
C55 C56 C52 108.0 . . ?
C55 C56 C66 132.6(15) . . ?
C66 C56 Y2 132.4(14) . . ?
C53 C57 H57 108.5 . . ?
C58 C57 C53 110(2) . . ?
C58 C57 H57 108.5 . . ?
C59 C57 C53 105(2) . . ?
C59 C57 H57 108.5 . . ?
C59 C57 C58 116(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54 C60 H60 102.8 . . ?
C61C C60 C54 119(2) . . ?
C61C C60 H60 102.8 . . ?
C62 C60 C54 109(2) . . ?
C62 C60 H60 102.8 . . ?
C62 C60 C61C 117(3) . . ?
C60 C61C H61D 109.5 . . ?
C60 C61C H61E 109.5 . . ?
C60 C61C H61F 109.5 . . ?
H61D C61C H61E 109.5 . . ?
H61D C61C H61F 109.5 . . ?
H61E C61C H61F 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C55 C63 H63 101.8 . . ?
C55 C63 C64 114(2) . . ?
C55 C63 C65 124(2) . . ?
C64 C63 H63 101.8 . . ?
C65 C63 H63 101.8 . . ?
C65 C63 C64 110(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C56 C66 H66 105.5 . . ?
C56 C66 C67 108.1(19) . . ?
C67 C66 H66 105.5 . . ?
C68 C66 C56 119(2) . . ?
C68 C66 H66 105.5 . . ?
C68 C66 C67 112(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Y2A C52C H52C 107.8 . . ?
C53C C52C Y2A 69.4(12) . . ?
C53C C52C H52C 126.0 . . ?
C56C C52C Y2A 89.5(13) . . ?
C56C C52C H52C 126.0 . . ?
C56C C52C C53C 108.0 . . ?
C52C C53C Y2A 75.3(13) . . ?
C52C C53C C57C 118(2) . . ?
C54C C53C Y2A 87.6(13) . . ?
C54C C53C C52C 108.0 . . ?
C54C C53C C57C 132(2) . . ?
C57C C53C Y2A 114(2) . . ?
C53C C54C Y2A 60.1(12) . . ?
C53C C54C C60C 127(2) . . ?
C55C C54C Y2A 85.5(11) . . ?
C55C C54C C53C 108.0 . . ?
C55C C54C C60C 125(2) . . ?
C60C C54C Y2A 119(2) . . ?
C54C C55C Y2A 65.4(10) . . ?
C54C C55C C56C 108.0 . . ?
C54C C55C C63C 125(2) . . ?
C56C C55C Y2A 69.7(10) . . ?
C56C C55C C63C 125(2) . . ?
C63C C55C Y2A 119(2) . . ?
C52C C56C Y2A 59.5(11) . . ?
C52C C56C C55C 108.0 . . ?
C52C C56C C66C 128(2) . . ?
C55C C56C Y2A 81.5(11) . . ?
C55C C56C C66C 124(2) . . ?
C66C C56C Y2A 126(2) . . ?
C53C C57C H57C 107.1 . . ?
C53C C57C C58C 116(3) . . ?
C53C C57C C59C 110(3) . . ?
C58C C57C H57C 107.1 . . ?
C59C C57C H57C 107.1 . . ?
C59C C57C C58C 109(3) . . ?
C57C C58C H58D 109.5 . . ?
C57C C58C H58E 109.5 . . ?
C57C C58C H58F 109.5 . . ?
H58D C58C H58E 109.5 . . ?
H58D C58C H58F 109.5 . . ?
H58E C58C H58F 109.5 . . ?
C57C C59C H59D 109.5 . . ?
C57C C59C H59E 109.5 . . ?
C57C C59C H59F 109.5 . . ?
H59D C59C H59E 109.5 . . ?
H59D C59C H59F 109.5 . . ?
H59E C59C H59F 109.5 . . ?
C54C C60C H60C 99.1 . . ?
C61 C60C C54C 113(3) . . ?
C61 C60C H60C 99.1 . . ?
C61 C60C C62C 134(3) . . ?
C62C C60C C54C 105(3) . . ?
C62C C60C H60C 99.1 . . ?
C60C C61 H61A 109.5 . . ?
C60C C61 H61B 109.5 . . ?
C60C C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60C C62C H62D 109.5 . . ?
C60C C62C H62E 109.5 . . ?
C60C C62C H62F 109.5 . . ?
H62D C62C H62E 109.5 . . ?
H62D C62C H62F 109.5 . . ?
H62E C62C H62F 109.5 . . ?
C55C C63C H63C 100.5 . . ?
C64C C63C C55C 109(3) . . ?
C64C C63C H63C 100.5 . . ?
C64C C63C C65C 120(3) . . ?
C65C C63C C55C 121(3) . . ?
C65C C63C H63C 100.5 . . ?
C63C C64C H64D 109.5 . . ?
C63C C64C H64E 109.5 . . ?
C63C C64C H64F 109.5 . . ?
H64D C64C H64E 109.5 . . ?
H64D C64C H64F 109.5 . . ?
H64E C64C H64F 109.5 . . ?
C63C C65C H65D 109.5 . . ?
C63C C65C H65E 109.5 . . ?
C63C C65C H65F 109.5 . . ?
H65D C65C H65E 109.5 . . ?
H65D C65C H65F 109.5 . . ?
H65E C65C H65F 109.5 . . ?
C56C C66C H66C 111.5 . . ?
C67C C66C C56C 101(3) . . ?
C67C C66C H66C 111.5 . . ?
C68C C66C C56C 116(3) . . ?
C68C C66C H66C 111.5 . . ?
C68C C66C C67C 105(4) . . ?
C66C C67C H67D 109.5 . . ?
C66C C67C H67E 109.5 . . ?
C66C C67C H67F 109.5 . . ?
H67D C67C H67E 109.5 . . ?
H67D C67C H67F 109.5 . . ?
H67E C67C H67F 109.5 . . ?
C66C C68C H68D 109.5 . . ?
C66C C68C H68E 109.5 . . ?
C66C C68C H68F 109.5 . . ?
H68D C68C H68E 109.5 . . ?
H68D C68C H68F 109.5 . . ?
H68E C68C H68F 109.5 . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A B1A 119.6(11) . . ?
C16A C11A B1A 120.2(11) . . ?
F12A C12A C11A 126.6(11) . . ?
F12A C12A C0AA 113.3(11) . . ?
C11A C12A C0AA 120.0 . . ?
F13A C0AA C12A 119.8(10) . . ?
F13A C0AA C1AA 119.1(10) . . ?
C1AA C0AA C12A 120.0 . . ?
F14A C1AA C0AA 119.0(10) . . ?
F14A C1AA C15A 120.7(10) . . ?
C0AA C1AA C15A 120.0 . . ?
F15A C15A C1AA 119.0(11) . . ?
F15A C15A C16A 120.9(11) . . ?
C16A C15A C1AA 120.0 . . ?
F16A C16A C11A 120.5(11) . . ?
F16A C16A C15A 119.4(11) . . ?
C15A C16A C11A 120.0 . . ?
F24A C24A C23A 117.3(11) . . ?
F24A C24A C25A 122.7(11) . . ?
C23A C24A C25A 120.0 . . ?
F23A C23A C24A 118.8(11) . . ?
F23A C23A C22A 121.2(11) . . ?
C24A C23A C22A 120.0 . . ?
F22A C22A C23A 116.2(11) . . ?
F22A C22A C21A 123.7(11) . . ?
C21A C22A C23A 120.0 . . ?
C22A C21A B1A 111.8(10) . . ?
C26A C21A C22A 120.0 . . ?
C26A C21A B1A 127.8(10) . . ?
F26A C26A C21A 119.5(11) . . ?
F26A C26A C25A 120.4(11) . . ?
C21A C26A C25A 120.0 . . ?
F25A C25A C24A 118.7(11) . . ?
F25A C25A C26A 121.0(11) . . ?
C26A C25A C24A 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A B1A 119.8(11) . . ?
C36A C31A B1A 120.0(11) . . ?
F32A C32A C31A 122.6(11) . . ?
F32A C32A C33A 117.3(11) . . ?
C33A C32A C31A 120.0 . . ?
F33A C33A C32A 120.4(10) . . ?
F33A C33A C34A 119.6(10) . . ?
C32A C33A C34A 120.0 . . ?
F34A C34A C33A 117.2(10) . . ?
F34A C34A C35A 122.8(10) . . ?
C35A C34A C33A 120.0 . . ?
F35A C35A C34A 115.4(10) . . ?
F35A C35A C36A 124.6(10) . . ?
C36A C35A C34A 120.0 . . ?
F36A C36A C31A 123.2(10) . . ?
F36A C36A C35A 116.7(10) . . ?
C35A C36A C31A 120.0 . . ?
C42A C41A C46A 120.0 . . ?
C42A C41A B1A 125.2(12) . . ?
C46A C41A B1A 114.8(12) . . ?
F42A C42A C41A 123.5(11) . . ?
F42A C42A C43A 116.3(11) . . ?
C43A C42A C41A 120.0 . . ?
F43A C43A C42A 120.8(11) . . ?
F43A C43A C44A 119.2(11) . . ?
C44A C43A C42A 120.0 . . ?
F44A C44A C43A 120.9(11) . . ?
F44A C44A C45A 119.0(11) . . ?
C45A C44A C43A 120.0 . . ?
F45A C45A C44A 118.1(11) . . ?
F45A C45A C46A 121.9(11) . . ?
C44A C45A C46A 120.0 . . ?
F46A C46A C41A 122.9(12) . . ?
F46A C46A C45A 117.1(12) . . ?
C45A C46A C41A 120.0 . . ?
C11A B1A C21A 103.6(16) . . ?
C11A B1A C31A 113.4(14) . . ?
C11A B1A C41A 121.0(15) . . ?
C21A B1A C31A 108.7(13) . . ?
C41A B1A C21A 112.3(14) . . ?
C41A B1A C31A 97.7(14) . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A B2A 122.9(12) . . ?
C56A C51A B2A 117.1(12) . . ?
F52A C52A C51A 125.1(12) . . ?
F52A C52A C53A 114.8(12) . . ?
C53A C52A C51A 120.0 . . ?
F53A C53A C52A 122.1(11) . . ?
F53A C53A C54A 116.0(11) . . ?
C52A C53A C54A 120.0 . . ?
F54A C54A C53A 128.5(12) . . ?
F54A C54A C55A 111.2(12) . . ?
C55A C54A C53A 120.0 . . ?
F55A C55A C54A 124.0(12) . . ?
F55A C55A C56A 116.0(12) . . ?
C54A C55A C56A 120.0 . . ?
F56A C56A C51A 122.6(12) . . ?
F56A C56A C55A 117.3(12) . . ?
C55A C56A C51A 120.0 . . ?
C62A C61A C66A 120.0 . . ?
C62A C61A B2A 121.1(14) . . ?
C66A C61A B2A 118.8(15) . . ?
F62A C62A C61A 130.6(14) . . ?
F62A C62A C63A 109.4(14) . . ?
C63A C62A C61A 120.0 . . ?
F63A C63A C62A 122.4(12) . . ?
F63A C63A C64A 117.5(12) . . ?
C62A C63A C64A 120.0 . . ?
F64A C64A C63A 120.9(12) . . ?
F64A C64A C65A 119.1(12) . . ?
C65A C64A C63A 120.0 . . ?
F65A C65A C64A 121.9(12) . . ?
F65A C65A C66A 118.0(12) . . ?
C64A C65A C66A 120.0 . . ?
F66A C66A C61A 119.7(13) . . ?
F66A C66A C65A 120.2(13) . . ?
C65A C66A C61A 120.0 . . ?
C72A C71A C76A 120.0 . . ?
C72A C71A B2A 122.7(15) . . ?
C76A C71A B2A 117.1(15) . . ?
F72A C72A C71A 124.5(13) . . ?
F72A C72A C73A 115.4(13) . . ?
C73A C72A C71A 120.0 . . ?
F73A C73A C72A 117.7(12) . . ?
F73A C73A C74A 122.2(12) . . ?
C72A C73A C74A 120.0 . . ?
F74A C74A C73A 119.1(13) . . ?
F74A C74A C75A 120.9(13) . . ?
C75A C74A C73A 120.0 . . ?
F75A C75A C74A 123.8(12) . . ?
F75A C75A C76A 115.8(13) . . ?
C74A C75A C76A 120.0 . . ?
F76A C76A C71A 122.8(13) . . ?
F76A C76A C75A 117.2(13) . . ?
C75A C76A C71A 120.0 . . ?
C82A C81A C86A 120.0 . . ?
C82A C81A B2A 119.8(14) . . ?
C86A C81A B2A 120.1(14) . . ?
F82A C82A C81A 118.6(13) . . ?
F82A C82A C83A 121.3(13) . . ?
C81A C82A C83A 120.0 . . ?
F83A C83A C82A 120.4(12) . . ?
F83A C83A C84A 119.1(12) . . ?
C82A C83A C84A 120.0 . . ?
F84A C84A C83A 120.7(12) . . ?
F84A C84A C85A 119.3(13) . . ?
C85A C84A C83A 120.0 . . ?
F85A C85A C84A 117.7(12) . . ?
F85A C85A C86A 122.2(12) . . ?
C86A C85A C84A 120.0 . . ?
F86A C86A C81A 130.0(12) . . ?
F86A C86A C85A 110.0(12) . . ?
C85A C86A C81A 120.0 . . ?
C61A B2A C51A 112.8(19) . . ?
C61A B2A C71A 103(2) . . ?
C61A B2A C81A 116.6(19) . . ?
C71A B2A C51A 112.9(18) . . ?
C81A B2A C51A 99(2) . . ?
C81A B2A C71A 114(2) . . ?
C12B C11B C16B 120.0 . . ?
C12B C11B B1B 105.7(17) . . ?
C16B C11B B1B 134.3(17) . . ?
F12B C12B C11B 133(2) . . ?
F12B C12B C13B 107(2) . . ?
C11B C12B C13B 120.0 . . ?
F13B C13B C12B 129(2) . . ?
F13B C13B C14B 111(2) . . ?
C14B C13B C12B 120.0 . . ?
F14B C14B C13B 121.1(19) . . ?
F14B C14B C15B 117.4(19) . . ?
C13B C14B C15B 120.0 . . ?
C14B C15B F15B 129.7(19) . . ?
C16B C15B F15B 110.3(19) . . ?
C16B C15B C14B 120.0 . . ?
F16B C16B C11B 115(2) . . ?
F16B C16B C15B 124(2) . . ?
C15B C16B C11B 120.0 . . ?
F26B C26B C25B 113(2) . . ?
F26B C26B C21B 127(2) . . ?
C25B C26B C21B 120.0 . . ?
F25B C25B C26B 112(2) . . ?
F25B C25B C24B 128(2) . . ?
C24B C25B C26B 120.0 . . ?
F24B C24B C25B 110(2) . . ?
F24B C24B C23B 130(2) . . ?
C25B C24B C23B 120.0 . . ?
F23B C23B C24B 119(2) . . ?
F23B C23B C22B 121(2) . . ?
C24B C23B C22B 120.0 . . ?
F22B C22B C23B 122(2) . . ?
F22B C22B C21B 118(2) . . ?
C21B C22B C23B 120.0 . . ?
C26B C21B B1B 119(2) . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B B1B 121(2) . . ?
C36B C31B C32B 120.0 . . ?
C36B C31B B1B 114.9(19) . . ?
C32B C31B B1B 125.0(19) . . ?
F36B C36B C31B 130(2) . . ?
F36B C36B C35B 110(2) . . ?
C31B C36B C35B 120.0 . . ?
C36B C35B F35B 117(2) . . ?
C34B C35B F35B 122(2) . . ?
C34B C35B C36B 120.0 . . ?
F34B C34B C35B 127(2) . . ?
F34B C34B C33B 113(2) . . ?
C33B C34B C35B 120.0 . . ?
F33B C33B C34B 121(2) . . ?
F33B C33B C32B 119(2) . . ?
C34B C33B C32B 120.0 . . ?
F32B C32B C31B 122(2) . . ?
F32B C32B C33B 118(2) . . ?
C33B C32B C31B 120.0 . . ?
C42B C41B C46B 105(3) . . ?
C42B C41B B1B 115(4) . . ?
C46B C41B B1B 139(3) . . ?
C41B C42B F42B 117(3) . . ?
C43B C42B F42B 117(3) . . ?
C43B C42B C41B 126(3) . . ?
F43B C43B C44B 112(3) . . ?
C42B C43B F43B 127(3) . . ?
C42B C43B C44B 121(3) . . ?
F44B C44B C43B 124(3) . . ?
C45B C44B F44B 122(4) . . ?
C45B C44B C43B 114(3) . . ?
C44B C45B F45B 128(4) . . ?
C44B C45B C46B 128(3) . . ?
C46B C45B F45B 104(3) . . ?
F46B C46B C41B 105(3) . . ?
C45B C46B F46B 128(4) . . ?
C45B C46B C41B 123(3) . . ?
C21B B1B C11B 96(2) . . ?
C21B B1B C31B 114(2) . . ?
C31B B1B C11B 105(2) . . ?
C41B B1B C11B 113(3) . . ?
C41B B1B C21B 119(3) . . ?
C41B B1B C31B 109(3) . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B B2B 118.7(16) . . ?
C56B C51B B2B 120.9(16) . . ?
F52B C52B C51B 120.3(18) . . ?
F52B C52B C53B 119.4(18) . . ?
C53B C52B C51B 120.0 . . ?
F53B C53B C52B 116.3(18) . . ?
F53B C53B C54B 123.7(18) . . ?
C52B C53B C54B 120.0 . . ?
C53B C54B F54B 127.9(18) . . ?
C55B C54B F54B 111.5(18) . . ?
C55B C54B C53B 120.0 . . ?
F55B C55B C54B 110.8(18) . . ?
F55B C55B C56B 129.2(18) . . ?
C54B C55B C56B 120.0 . . ?
F56B C56B C51B 131.4(17) . . ?
F56B C56B C55B 108.6(17) . . ?
C55B C56B C51B 120.0 . . ?
C62B C61B C66B 120.0 . . ?
C62B C61B B2B 120.6(17) . . ?
C66B C61B B2B 117.8(17) . . ?
F62B C62B C61B 119.7(19) . . ?
F62B C62B C63B 117.0(19) . . ?
C63B C62B C61B 120.0 . . ?
C62B C63B F63B 134.6(19) . . ?
C62B C63B C64B 120.0 . . ?
C64B C63B F63B 102.1(18) . . ?
C63B C64B F64B 116.7(19) . . ?
C65B C64B F64B 122.9(19) . . ?
C65B C64B C63B 120.0 . . ?
C64B C65B F65B 117.0(19) . . ?
C64B C65B C66B 120.0 . . ?
C66B C65B F65B 122.8(19) . . ?
F66B C66B C61B 129.2(19) . . ?
F66B C66B C65B 110.7(19) . . ?
C65B C66B C61B 120.0 . . ?
C72B C71B C76B 120.0 . . ?
C72B C71B B2B 121.5(17) . . ?
C76B C71B B2B 117.9(17) . . ?
F72B C72B C71B 116.9(18) . . ?
F72B C72B C73B 122.5(19) . . ?
C71B C72B C73B 120.0 . . ?
F73B C73B C72B 112.3(18) . . ?
F73B C73B C74B 127.4(18) . . ?
C74B C73B C72B 120.0 . . ?
F74B C74B C73B 111.9(18) . . ?
F74B C74B C75B 128.1(18) . . ?
C73B C74B C75B 120.0 . . ?
F75B C75B C74B 114.0(18) . . ?
F75B C75B C76B 125.7(18) . . ?
C76B C75B C74B 120.0 . . ?
F76B C76B C71B 129.4(18) . . ?
F76B C76B C75B 110.2(18) . . ?
C75B C76B C71B 120.0 . . ?
C82B C81B C86B 120.0 . . ?
C82B C81B B2B 121.0(16) . . ?
C86B C81B B2B 118.8(16) . . ?
F82B C82B C81B 130.7(17) . . ?
F82B C82B C83B 109.1(18) . . ?
C83B C82B C81B 120.0 . . ?
F83B C83B C82B 122.0(17) . . ?
F83B C83B C84B 117.4(17) . . ?
C82B C83B C84B 120.0 . . ?
C83B C84B F84B 123.9(18) . . ?
C83B C84B C85B 120.0 . . ?
C85B C84B F84B 116.0(18) . . ?
C84B C85B F85B 119.8(18) . . ?
C86B C85B F85B 120.2(18) . . ?
C86B C85B C84B 120.0 . . ?
F86B C86B C81B 121.4(18) . . ?
F86B C86B C85B 118.4(18) . . ?
C85B C86B C81B 120.0 . . ?
C51B B2B C61B 108.7(19) . . ?
C51B B2B C71B 113(2) . . ?
C51B B2B C81B 102.0(19) . . ?
C71B B2B C61B 108(2) . . ?
C71B B2B C81B 111.0(19) . . ?
C81B B2B C61B 114.6(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.263(19)
2 0.265(11)
3 0.237(11)
4 0.235(11)

####################################################################### 
# 
# 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_tg_rm_7_74_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1873922'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H62 Y, B C24 F20'
_chemical_formula_sum            'C60 H62 B F20 Y'
_chemical_formula_weight         1262.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.599(10)
_cell_length_b                   16.737(11)
_cell_length_c                   47.12(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.253(11)
_cell_angle_gamma                90
_cell_volume                     11514(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.410
_cell_measurement_theta_min      2.434
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1422 before and 0.0597 after correction. The Ratio of minimum to maximum transmission is 0.8636. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            84123
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        23.629
_diffrn_reflns_theta_max         23.629
_diffrn_reflns_theta_min         1.395
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14568
_reflns_number_total             17198
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1810
_refine_ls_number_reflns         17198
_refine_ls_number_restraints     1156
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0951P)²+47.3430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2027
_refine_special_details          
;
 Refined as a 2-component twin.
;
_vrf_THETM01_tg_rm_7_74_1_0m     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The R(int) value rapidly increased as the resolution increased,
 possibly due to the inherent disorder of the structure. The data were 
cut at 0.89 angstroms where R(int) > 0.3; experience had shown that 
this adds more noise to the data than useful data
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5378(15)
 0.4622(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 Y1, Y1A, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32,
  C33, C34, C35, C36, C20A, C21A, C22A, C23A, C19A, C24A, C25A, C26A, C27A,
 C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Y2, Y2A, C55, C59, C58, C57, C60, C61, C62, C63, C64, C65, C66, C67, C68, C69,
  C70, C71, C72, C55A, C56A, C57A, C58A, C59A, C60A, C61A, C62A, C63A, C64A,
 C65A, C66A, C67A, C68A, C69A, C70A, C71A, C72A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51,
 C52, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F33B, F34B, F35B, F36B, C33B, C34B, C35B, C36B, F32B, C32B, C31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F22B, F23B, F24B, C22B, C23B, C24B, F25B, C25B, C26B, F26B, C21B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F42B, F43B, F44B, F45B, F46B, C41B, C42B, C43B, C44B, C45B, C46B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Y1A)=1-FVAR(1)
 Sof(Y1)=FVAR(1)
 Sof(Y2A)=1-FVAR(2)
 Sof(Y2)=FVAR(2)
 Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(C19A)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(3)
 Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(3)
 Sof(C55A)=Sof(C56A)=Sof(C57A)=Sof(C58A)=Sof(C59A)=Sof(C60A)=Sof(H60D)=
 Sof(H60E)=Sof(H60F)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=
 Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64A)=Sof(H64A)=
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=
 Sof(H66F)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70A)=Sof(C71A)=
 Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(4)
 Sof(C56)=Sof(C55)=Sof(C59)=Sof(C58)=Sof(C57)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(H60C)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=Sof(H67)=Sof(C68)=
 Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=
 Sof(H70)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=
 Sof(H72C)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C16(H16), C25(H25), C28(H28), C31(H31), C34(H34),
 C25A(H25A), C28A(H28A), C31A(H31A), C34A(H34A), C43(H43), C46(H46), C49(H49),
 C52(H52), C61(H61), C64(H64), C67(H67), C70(H70), C61A(H61A), C64A(H64A),
 C67A(H67A), C70A(H70A)
5.b Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F), C35A(H35D,
 H35E,H35F), C36A(H36D,H36E,H36F), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C62A(H62D,H62E,H62F),
 C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F), C68A(H68D,
 H68E,H68F), C69A(H69D,H69E,H69F), C71A(H71D,H71E,H71F), C72A(H72D,H72E,H72F)
5.c Fitted pentagon refined as free rotating group:
 C19(C20,C21,C22,C23), C20A(C21A,C22A,C23A,C19A), C56(C55,C59,C58,C57),
 C55A(C56A,C57A,C58A,C59A)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C60A(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.79560(15) 0.7793(3) 0.92302(9) 0.0238(9) Uani 0.738(17) 1 d . U P A 1
Y1A Y 0.7952(5) 0.7471(11) 0.91786(12) 0.0315(17) Uani 0.262(17) 1 d . U P A 2
C1 C 0.7716(6) 0.7448(4) 0.97680(18) 0.0277(17) Uani 1 1 d . U . . .
C2 C 0.8278(6) 0.8141(4) 0.97353(19) 0.0355(19) Uani 1 1 d . U . . .
C3 C 0.9131(5) 0.7892(4) 0.96210(17) 0.0271(16) Uani 1 1 d . U . . .
C4 C 0.9108(5) 0.7055(4) 0.95776(15) 0.0202(14) Uani 1 1 d . U . . .
C5 C 0.8218(5) 0.6777(4) 0.96666(15) 0.0207(14) Uani 1 1 d . U . . .
C6 C 0.6818(6) 0.7410(4) 0.9931(2) 0.037(2) Uani 1 1 d . U . . .
H6A H 0.6512 0.7931 0.9922 0.055 Uiso 1 1 calc GR . . . .
H6B H 0.6943 0.7273 1.0130 0.055 Uiso 1 1 calc GR . . . .
H6C H 0.6420 0.7003 0.9846 0.055 Uiso 1 1 calc GR . . . .
C7 C 0.8027(6) 0.9007(4) 0.98122(17) 0.0332(17) Uani 1 1 d . U . . .
H7 H 0.8553 0.9355 0.9756 0.040 Uiso 1 1 calc R . . . .
C8 C 0.7875(6) 0.9121(4) 1.01329(16) 0.0374(18) Uani 1 1 d . U . . .
H8A H 0.7328 0.8824 1.0191 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.7790 0.9690 1.0174 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.8409 0.8920 1.0238 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.7182(6) 0.9277(4) 0.96388(17) 0.0387(19) Uani 1 1 d . U . . .
H9A H 0.7288 0.9175 0.9437 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.7079 0.9850 0.9668 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.6642 0.8978 0.9701 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.9968(6) 0.8427(5) 0.9563(2) 0.041(2) Uani 1 1 d . U . . .
H10 H 1.0448 0.8048 0.9494 0.050 Uiso 1 1 calc R . . . .
C11 C 1.0376(7) 0.8784(6) 0.9832(2) 0.051(2) Uani 1 1 d . U . . .
H11A H 0.9908 0.9096 0.9931 0.077 Uiso 1 1 calc GR . . . .
H11B H 1.0891 0.9132 0.9783 0.077 Uiso 1 1 calc GR . . . .
H11C H 1.0593 0.8353 0.9956 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.9851(7) 0.8980(6) 0.9332(2) 0.058(2) Uani 1 1 d . U . . .
H12A H 0.9801 0.8685 0.9153 0.087 Uiso 1 1 calc GR . . . .
H12B H 1.0380 0.9340 0.9324 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.9292 0.9293 0.9361 0.087 Uiso 1 1 calc GR . . . .
C13 C 0.9913(5) 0.6502(5) 0.94988(19) 0.0397(19) Uani 1 1 d . U . . .
H13 H 0.9614 0.5965 0.9490 0.048 Uiso 1 1 calc R . . . .
C14 C 1.0570(6) 0.6414(5) 0.9752(2) 0.047(2) Uani 1 1 d . U . . .
H14A H 1.0785 0.6943 0.9812 0.070 Uiso 1 1 calc GR . . . .
H14B H 1.1095 0.6085 0.9697 0.070 Uiso 1 1 calc GR . . . .
H14C H 1.0248 0.6157 0.9910 0.070 Uiso 1 1 calc GR . . . .
C15 C 1.0367(6) 0.6564(6) 0.9213(2) 0.052(2) Uani 1 1 d . U . . .
H15A H 0.9919 0.6441 0.9063 0.078 Uiso 1 1 calc GR . . . .
H15B H 1.0875 0.6183 0.9203 0.078 Uiso 1 1 calc GR . . . .
H15C H 1.0601 0.7107 0.9186 0.078 Uiso 1 1 calc GR . . . .
C16 C 0.7975(5) 0.5882(4) 0.97121(16) 0.0288(15) Uani 1 1 d . U . . .
H16 H 0.8422 0.5566 0.9598 0.035 Uiso 1 1 calc R . . . .
C17 C 0.8154(6) 0.5673(5) 1.00239(18) 0.045(2) Uani 1 1 d . U . . .
H17A H 0.8787 0.5810 1.0074 0.067 Uiso 1 1 calc GR . . . .
H17B H 0.8056 0.5099 1.0053 0.067 Uiso 1 1 calc GR . . . .
H17C H 0.7733 0.5976 1.0145 0.067 Uiso 1 1 calc GR . . . .
C18 C 0.7041(7) 0.5641(4) 0.96142(18) 0.041(2) Uani 1 1 d . U . . .
H18A H 0.6588 0.5803 0.9756 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.7019 0.5060 0.9590 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.6903 0.5901 0.9433 0.061 Uiso 1 1 calc GR . . . .
C19 C 0.6550(7) 0.8205(5) 0.8923(3) 0.025(2) Uani 0.578(8) 1 d . U P A 1
C20 C 0.7338(7) 0.8340(4) 0.8754(3) 0.025(2) Uani 0.578(8) 1 d G U P A 1
C21 C 0.7741(6) 0.7587(6) 0.8693(2) 0.026(2) Uani 0.578(8) 1 d G U P A 1
C22 C 0.7201(7) 0.6987(4) 0.8825(2) 0.026(2) Uani 0.578(8) 1 d G U P A 1
C23 C 0.6465(7) 0.7369(5) 0.8967(2) 0.024(2) Uani 0.578(8) 1 d G U P A 1
C24 C 0.5841(9) 0.8833(8) 0.8994(3) 0.039(3) Uani 0.578(8) 1 d . U P A 1
H24A H 0.5720 0.8825 0.9198 0.058 Uiso 0.578(8) 1 calc GR . P A 1
H24B H 0.5272 0.8719 0.8890 0.058 Uiso 0.578(8) 1 calc GR . P A 1
H24C H 0.6069 0.9361 0.8939 0.058 Uiso 0.578(8) 1 calc GR . P A 1
C25 C 0.7641(9) 0.9146(7) 0.8626(3) 0.031(3) Uani 0.578(8) 1 d . U P A 1
H25 H 0.8227 0.9035 0.8524 0.037 Uiso 0.578(8) 1 calc R . P A 1
C26 C 0.6941(15) 0.9432(10) 0.8393(4) 0.044(4) Uani 0.578(8) 1 d . U P A 1
H26A H 0.7144 0.9943 0.8314 0.065 Uiso 0.578(8) 1 calc R . P A 1
H26B H 0.6908 0.9033 0.8241 0.065 Uiso 0.578(8) 1 calc R . P A 1
H26C H 0.6334 0.9497 0.8478 0.065 Uiso 0.578(8) 1 calc R . P A 1
C27 C 0.7848(12) 0.9864(9) 0.8829(3) 0.038(4) Uani 0.578(8) 1 d . U P A 1
H27A H 0.8031 1.0330 0.8717 0.057 Uiso 0.578(8) 1 calc R . P A 1
H27B H 0.7298 0.9993 0.8938 0.057 Uiso 0.578(8) 1 calc R . P A 1
H27C H 0.8346 0.9719 0.8960 0.057 Uiso 0.578(8) 1 calc R . P A 1
C28 C 0.8582(10) 0.7434(8) 0.8507(3) 0.033(3) Uani 0.578(8) 1 d . U P A 1
H28 H 0.8678 0.6843 0.8508 0.039 Uiso 0.578(8) 1 calc R . P A 1
C29 C 0.832(2) 0.767(3) 0.8171(7) 0.060(8) Uani 0.578(8) 1 d . U P A 1
H29A H 0.7739 0.7414 0.8117 0.090 Uiso 0.578(8) 1 calc R . P A 1
H29B H 0.8254 0.8252 0.8154 0.090 Uiso 0.578(8) 1 calc R . P A 1
H29C H 0.8806 0.7486 0.8045 0.090 Uiso 0.578(8) 1 calc R . P A 1
C30 C 0.9445(11) 0.7787(12) 0.8614(5) 0.034(4) Uani 0.578(8) 1 d . U P A 1
H30A H 0.9944 0.7662 0.8483 0.050 Uiso 0.578(8) 1 calc R . P A 1
H30B H 0.9377 0.8368 0.8629 0.050 Uiso 0.578(8) 1 calc R . P A 1
H30C H 0.9587 0.7565 0.8801 0.050 Uiso 0.578(8) 1 calc R . P A 1
C31 C 0.7268(9) 0.6067(8) 0.8776(3) 0.033(3) Uani 0.578(8) 1 d . U P A 1
H31 H 0.6749 0.5827 0.8885 0.040 Uiso 0.578(8) 1 calc R . P A 1
C32 C 0.7087(13) 0.5870(11) 0.8469(4) 0.038(4) Uani 0.578(8) 1 d . U P A 1
H32A H 0.6523 0.6136 0.8407 0.058 Uiso 0.578(8) 1 calc R . P A 1
H32B H 0.7601 0.6056 0.8354 0.058 Uiso 0.578(8) 1 calc R . P A 1
H32C H 0.7019 0.5291 0.8448 0.058 Uiso 0.578(8) 1 calc R . P A 1
C33 C 0.8131(14) 0.5681(10) 0.8893(4) 0.037(4) Uani 0.578(8) 1 d . U P A 1
H33A H 0.8211 0.5831 0.9092 0.056 Uiso 0.578(8) 1 calc R . P A 1
H33B H 0.8079 0.5099 0.8877 0.056 Uiso 0.578(8) 1 calc R . P A 1
H33C H 0.8661 0.5864 0.8783 0.056 Uiso 0.578(8) 1 calc R . P A 1
C34 C 0.5611(9) 0.6960(10) 0.9094(3) 0.038(3) Uani 0.578(8) 1 d . U P A 1
H34 H 0.5827 0.6416 0.9151 0.046 Uiso 0.578(8) 1 calc R . P A 1
C35 C 0.4890(10) 0.6803(10) 0.8849(3) 0.045(4) Uani 0.578(8) 1 d . U P A 1
H35A H 0.5205 0.6591 0.8682 0.068 Uiso 0.578(8) 1 calc R . P A 1
H35B H 0.4433 0.6416 0.8914 0.068 Uiso 0.578(8) 1 calc R . P A 1
H35C H 0.4584 0.7305 0.8799 0.068 Uiso 0.578(8) 1 calc R . P A 1
C36 C 0.5148(12) 0.7287(10) 0.9354(3) 0.057(4) Uani 0.578(8) 1 d . U P A 1
H36A H 0.4623 0.6949 0.9402 0.085 Uiso 0.578(8) 1 calc R . P A 1
H36B H 0.5584 0.7292 0.9513 0.085 Uiso 0.578(8) 1 calc R . P A 1
H36C H 0.4937 0.7832 0.9316 0.085 Uiso 0.578(8) 1 calc R . P A 1
C20A C 0.6386(11) 0.8037(9) 0.8946(4) 0.035(3) Uani 0.422(8) 1 d . U P A 2
C21A C 0.7102(12) 0.8430(6) 0.8799(4) 0.031(3) Uani 0.422(8) 1 d G U P A 2
C22A C 0.7634(10) 0.7839(9) 0.8660(3) 0.033(3) Uani 0.422(8) 1 d G U P A 2
C23A C 0.7247(11) 0.7080(7) 0.8722(4) 0.035(3) Uani 0.422(8) 1 d G U P A 2
C19A C 0.6475(11) 0.7203(8) 0.8899(4) 0.034(3) Uani 0.422(8) 1 d G U P A 2
C24A C 0.5768(15) 0.6544(13) 0.8988(5) 0.041(4) Uani 0.422(8) 1 d . U P A 2
H24D H 0.6040 0.6015 0.8960 0.062 Uiso 0.422(8) 1 calc GR . P A 2
H24E H 0.5215 0.6592 0.8870 0.062 Uiso 0.422(8) 1 calc GR . P A 2
H24F H 0.5608 0.6614 0.9188 0.062 Uiso 0.422(8) 1 calc GR . P A 2
C25A C 0.5507(15) 0.8472(14) 0.9061(5) 0.043(3) Uani 0.422(8) 1 d . U P A 2
H25A H 0.5694 0.9019 0.9125 0.051 Uiso 0.422(8) 1 calc R . P A 2
C26A C 0.4815(15) 0.8569(12) 0.8822(5) 0.046(4) Uani 0.422(8) 1 d . U P A 2
H26D H 0.5107 0.8835 0.8660 0.069 Uiso 0.422(8) 1 calc R . P A 2
H26E H 0.4593 0.8042 0.8762 0.069 Uiso 0.422(8) 1 calc R . P A 2
H26F H 0.4298 0.8892 0.8888 0.069 Uiso 0.422(8) 1 calc R . P A 2
C27A C 0.5049(17) 0.8059(15) 0.9310(5) 0.056(5) Uani 0.422(8) 1 d . U P A 2
H27D H 0.5494 0.7995 0.9465 0.083 Uiso 0.422(8) 1 calc R . P A 2
H27E H 0.4533 0.8383 0.9376 0.083 Uiso 0.422(8) 1 calc R . P A 2
H27F H 0.4827 0.7532 0.9251 0.083 Uiso 0.422(8) 1 calc R . P A 2
C28A C 0.7188(15) 0.9347(11) 0.8768(4) 0.039(3) Uani 0.422(8) 1 d . U P A 2
H28A H 0.6686 0.9565 0.8890 0.047 Uiso 0.422(8) 1 calc R . P A 2
C29A C 0.699(2) 0.9657(17) 0.8485(6) 0.055(7) Uani 0.422(8) 1 d . U P A 2
H29D H 0.6416 0.9424 0.8415 0.083 Uiso 0.422(8) 1 calc R . P A 2
H29E H 0.6928 1.0240 0.8494 0.083 Uiso 0.422(8) 1 calc R . P A 2
H29F H 0.7490 0.9517 0.8357 0.083 Uiso 0.422(8) 1 calc R . P A 2
C30A C 0.8076(16) 0.9665(15) 0.8907(5) 0.046(5) Uani 0.422(8) 1 d . U P A 2
H30D H 0.8152 0.9425 0.9095 0.068 Uiso 0.422(8) 1 calc R . P A 2
H30E H 0.8601 0.9524 0.8788 0.068 Uiso 0.422(8) 1 calc R . P A 2
H30F H 0.8039 1.0247 0.8925 0.068 Uiso 0.422(8) 1 calc R . P A 2
C31A C 0.8500(14) 0.7999(14) 0.8489(4) 0.041(3) Uani 0.422(8) 1 d . U P A 2
H31A H 0.8611 0.8588 0.8492 0.049 Uiso 0.422(8) 1 calc R . P A 2
C32A C 0.849(3) 0.774(3) 0.8185(9) 0.044(6) Uani 0.422(8) 1 d . U P A 2
H32D H 0.9073 0.7868 0.8096 0.065 Uiso 0.422(8) 1 calc R . P A 2
H32E H 0.8386 0.7158 0.8175 0.065 Uiso 0.422(8) 1 calc R . P A 2
H32F H 0.7990 0.8012 0.8084 0.065 Uiso 0.422(8) 1 calc R . P A 2
C33A C 0.939(2) 0.755(2) 0.8665(8) 0.060(8) Uani 0.422(8) 1 d . U P A 2
H33D H 0.9388 0.7729 0.8863 0.090 Uiso 0.422(8) 1 calc R . P A 2
H33E H 0.9312 0.6972 0.8657 0.090 Uiso 0.422(8) 1 calc R . P A 2
H33F H 0.9965 0.7705 0.8575 0.090 Uiso 0.422(8) 1 calc R . P A 2
C34A C 0.7659(15) 0.6285(12) 0.8619(4) 0.040(3) Uani 0.422(8) 1 d . U P A 2
H34A H 0.8232 0.6406 0.8512 0.048 Uiso 0.422(8) 1 calc R . P A 2
C35A C 0.688(2) 0.5876(16) 0.8385(6) 0.049(6) Uani 0.422(8) 1 d . U P A 2
H35D H 0.6732 0.6267 0.8237 0.074 Uiso 0.422(8) 1 calc R . P A 2
H35E H 0.7145 0.5398 0.8298 0.074 Uiso 0.422(8) 1 calc R . P A 2
H35F H 0.6322 0.5731 0.8487 0.074 Uiso 0.422(8) 1 calc R . P A 2
C36A C 0.787(2) 0.5720(17) 0.8833(6) 0.049(6) Uani 0.422(8) 1 d . U P A 2
H36D H 0.8129 0.5239 0.8745 0.073 Uiso 0.422(8) 1 calc R . P A 2
H36E H 0.8323 0.5950 0.8964 0.073 Uiso 0.422(8) 1 calc R . P A 2
H36F H 0.7316 0.5581 0.8937 0.073 Uiso 0.422(8) 1 calc R . P A 2
Y2 Y 0.29141(15) 0.2813(2) 0.82992(4) 0.0273(6) Uani 0.747(14) 1 d . U P B 1
Y2A Y 0.2952(4) 0.2437(12) 0.82751(19) 0.048(3) Uani 0.253(14) 1 d . U P B 2
C37 C 0.2683(6) 0.2669(5) 0.77484(17) 0.0319(18) Uani 1 1 d . U . . .
C38 C 0.3263(6) 0.3354(5) 0.78051(17) 0.0335(17) Uani 1 1 d . U . . .
C39 C 0.4124(5) 0.3050(5) 0.79077(16) 0.0304(16) Uani 1 1 d . U . . .
C40 C 0.4084(5) 0.2195(5) 0.79142(17) 0.0317(17) Uani 1 1 d . U . . .
C41 C 0.3179(5) 0.1963(5) 0.78133(17) 0.0326(17) Uani 1 1 d . U . . .
C42 C 0.1747(6) 0.2713(5) 0.7598(2) 0.051(3) Uani 1 1 d . U . . .
H42A H 0.1411 0.2214 0.7630 0.076 Uiso 1 1 calc GR . . . .
H42B H 0.1838 0.2791 0.7394 0.076 Uiso 1 1 calc GR . . . .
H42C H 0.1395 0.3161 0.7675 0.076 Uiso 1 1 calc GR . . . .
C43 C 0.3015(7) 0.4217(5) 0.77438(17) 0.042(2) Uani 1 1 d . U . . .
H43 H 0.3528 0.4550 0.7821 0.051 Uiso 1 1 calc R . . . .
C44 C 0.2973(7) 0.4382(6) 0.74172(18) 0.055(3) Uani 1 1 d . U . . .
H44A H 0.3553 0.4221 0.7330 0.083 Uiso 1 1 calc GR . . . .
H44B H 0.2870 0.4953 0.7384 0.083 Uiso 1 1 calc GR . . . .
H44C H 0.2470 0.4074 0.7333 0.083 Uiso 1 1 calc GR . . . .
C45 C 0.2114(8) 0.4528(6) 0.7887(2) 0.061(3) Uani 1 1 d . U . . .
H45A H 0.1582 0.4353 0.7776 0.091 Uiso 1 1 calc GR . . . .
H45B H 0.2126 0.5113 0.7896 0.091 Uiso 1 1 calc GR . . . .
H45C H 0.2072 0.4311 0.8080 0.091 Uiso 1 1 calc GR . . . .
C46 C 0.4985(6) 0.3563(5) 0.79630(18) 0.0374(19) Uani 1 1 d . U . . .
H46 H 0.5459 0.3162 0.8021 0.045 Uiso 1 1 calc R . . . .
C47 C 0.5378(7) 0.3934(6) 0.7699(2) 0.058(3) Uani 1 1 d . U . . .
H47A H 0.5395 0.3535 0.7547 0.087 Uiso 1 1 calc GR . . . .
H47B H 0.6001 0.4123 0.7739 0.087 Uiso 1 1 calc GR . . . .
H47C H 0.4995 0.4385 0.7640 0.087 Uiso 1 1 calc GR . . . .
C48 C 0.4920(8) 0.4109(7) 0.8217(2) 0.068(3) Uani 1 1 d . U . . .
H48A H 0.4502 0.4551 0.8174 0.102 Uiso 1 1 calc GR . . . .
H48B H 0.5529 0.4323 0.8262 0.102 Uiso 1 1 calc GR . . . .
H48C H 0.4688 0.3809 0.8380 0.102 Uiso 1 1 calc GR . . . .
C49 C 0.4887(6) 0.1609(6) 0.7966(2) 0.050(2) Uani 1 1 d . U . . .
H49 H 0.4565 0.1082 0.7954 0.060 Uiso 1 1 calc R . . . .
C50 C 0.5502(7) 0.1564(7) 0.7711(2) 0.063(3) Uani 1 1 d . U . . .
H50A H 0.5130 0.1494 0.7539 0.094 Uiso 1 1 calc GR . . . .
H50B H 0.5920 0.1109 0.7732 0.094 Uiso 1 1 calc GR . . . .
H50C H 0.5858 0.2058 0.7696 0.094 Uiso 1 1 calc GR . . . .
C51 C 0.5281(8) 0.1572(8) 0.8251(2) 0.079(4) Uani 1 1 d . U . . .
H51A H 0.5487 0.2106 0.8308 0.119 Uiso 1 1 calc GR . . . .
H51B H 0.5803 0.1205 0.8252 0.119 Uiso 1 1 calc GR . . . .
H51C H 0.4816 0.1382 0.8384 0.119 Uiso 1 1 calc GR . . . .
C52 C 0.2899(6) 0.1105(5) 0.77338(18) 0.0417(19) Uani 1 1 d . U . . .
H52 H 0.3357 0.0742 0.7825 0.050 Uiso 1 1 calc R . . . .
C53 C 0.3001(7) 0.0992(6) 0.74067(19) 0.053(2) Uani 1 1 d . U . . .
H53A H 0.2523 0.1297 0.7308 0.080 Uiso 1 1 calc GR . . . .
H53B H 0.2940 0.0424 0.7359 0.080 Uiso 1 1 calc GR . . . .
H53C H 0.3605 0.1184 0.7347 0.080 Uiso 1 1 calc GR . . . .
C54 C 0.1949(7) 0.0832(5) 0.78368(18) 0.045(2) Uani 1 1 d . U . . .
H54A H 0.1824 0.1069 0.8023 0.067 Uiso 1 1 calc GR . . . .
H54B H 0.1938 0.0248 0.7852 0.067 Uiso 1 1 calc GR . . . .
H54C H 0.1480 0.1006 0.7701 0.067 Uiso 1 1 calc GR . . . .
C56 C 0.1376(7) 0.2276(5) 0.8537(2) 0.022(3) Uani 0.587(8) 1 d . . P B 1
C55 C 0.1460(7) 0.3102(5) 0.8601(3) 0.025(2) Uani 0.587(8) 1 d G U P B 1
C59 C 0.2250(8) 0.3205(4) 0.8774(3) 0.029(2) Uani 0.587(8) 1 d G U P B 1
C58 C 0.2654(7) 0.2442(6) 0.8817(3) 0.026(2) Uani 0.587(8) 1 d G U P B 1
C57 C 0.2114(8) 0.1868(4) 0.8670(3) 0.023(2) Uani 0.587(8) 1 d G U P B 1
C60 C 0.0726(11) 0.3765(9) 0.8532(3) 0.040(3) Uani 0.587(8) 1 d . U P B 1
H60A H 0.0935 0.4279 0.8608 0.060 Uiso 0.587(8) 1 calc GR . P B 1
H60B H 0.0142 0.3621 0.8620 0.060 Uiso 0.587(8) 1 calc GR . P B 1
H60C H 0.0644 0.3806 0.8326 0.060 Uiso 0.587(8) 1 calc GR . P B 1
C61 C 0.0523(10) 0.1875(10) 0.8395(3) 0.039(4) Uani 0.587(8) 1 d . U P B 1
H61 H 0.0719 0.1327 0.8336 0.047 Uiso 0.587(8) 1 calc R . P B 1
C62 C -0.0173(10) 0.1762(9) 0.8641(3) 0.040(3) Uani 0.587(8) 1 d . U P B 1
H62A H 0.0132 0.1502 0.8802 0.060 Uiso 0.587(8) 1 calc R . P B 1
H62B H -0.0406 0.2285 0.8701 0.060 Uiso 0.587(8) 1 calc R . P B 1
H62C H -0.0684 0.1429 0.8576 0.060 Uiso 0.587(8) 1 calc R . P B 1
C63 C 0.0149(13) 0.2256(11) 0.8144(4) 0.073(6) Uani 0.587(8) 1 d . U P B 1
H63A H 0.0628 0.2304 0.8000 0.109 Uiso 0.587(8) 1 calc R . P B 1
H63B H -0.0356 0.1933 0.8069 0.109 Uiso 0.587(8) 1 calc R . P B 1
H63C H -0.0078 0.2789 0.8194 0.109 Uiso 0.587(8) 1 calc R . P B 1
C64 C 0.2217(8) 0.0931(7) 0.8681(3) 0.024(2) Uani 0.587(8) 1 d . U P B 1
H64 H 0.1712 0.0710 0.8561 0.029 Uiso 0.587(8) 1 calc R . P B 1
C65 C 0.2056(14) 0.0613(11) 0.8983(3) 0.029(3) Uani 0.587(8) 1 d . U P B 1
H65A H 0.1478 0.0826 0.9055 0.043 Uiso 0.587(8) 1 calc R . P B 1
H65B H 0.2027 0.0028 0.8978 0.043 Uiso 0.587(8) 1 calc R . P B 1
H65C H 0.2561 0.0782 0.9107 0.043 Uiso 0.587(8) 1 calc R . P B 1
C66 C 0.3135(13) 0.0615(9) 0.8550(3) 0.024(3) Uani 0.587(8) 1 d . U P B 1
H66A H 0.3207 0.0834 0.8358 0.037 Uiso 0.587(8) 1 calc R . P B 1
H66B H 0.3653 0.0784 0.8668 0.037 Uiso 0.587(8) 1 calc R . P B 1
H66C H 0.3119 0.0030 0.8540 0.037 Uiso 0.587(8) 1 calc R . P B 1
C67 C 0.3534(9) 0.2248(8) 0.8996(3) 0.026(2) Uani 0.587(8) 1 d . U P B 1
H67 H 0.3650 0.1661 0.8976 0.032 Uiso 0.587(8) 1 calc R . P B 1
C68 C 0.3372(16) 0.2417(13) 0.9322(4) 0.032(4) Uani 0.587(8) 1 d . U P B 1
H68A H 0.3931 0.2291 0.9429 0.048 Uiso 0.587(8) 1 calc R . P B 1
H68B H 0.3217 0.2982 0.9349 0.048 Uiso 0.587(8) 1 calc R . P B 1
H68C H 0.2868 0.2083 0.9390 0.048 Uiso 0.587(8) 1 calc R . P B 1
C69 C 0.4389(15) 0.2700(18) 0.8853(4) 0.041(4) Uani 0.587(8) 1 d . U P B 1
H69A H 0.4947 0.2585 0.8962 0.062 Uiso 0.587(8) 1 calc R . P B 1
H69B H 0.4465 0.2513 0.8658 0.062 Uiso 0.587(8) 1 calc R . P B 1
H69C H 0.4276 0.3277 0.8853 0.062 Uiso 0.587(8) 1 calc R . P B 1
C70 C 0.2541(10) 0.3996(8) 0.8928(3) 0.031(3) Uani 0.587(8) 1 d . U P B 1
H70 H 0.3103 0.3860 0.9040 0.037 Uiso 0.587(8) 1 calc R . P B 1
C71 C 0.1841(19) 0.4302(14) 0.9145(5) 0.042(5) Uani 0.587(8) 1 d . U P B 1
H71A H 0.2069 0.4796 0.9232 0.063 Uiso 0.587(8) 1 calc R . P B 1
H71B H 0.1257 0.4408 0.9048 0.063 Uiso 0.587(8) 1 calc R . P B 1
H71C H 0.1750 0.3897 0.9292 0.063 Uiso 0.587(8) 1 calc R . P B 1
C72 C 0.2830(12) 0.4702(10) 0.8721(3) 0.034(3) Uani 0.587(8) 1 d . U P B 1
H72A H 0.3276 0.4503 0.8583 0.051 Uiso 0.587(8) 1 calc R . P B 1
H72B H 0.2287 0.4900 0.8620 0.051 Uiso 0.587(8) 1 calc R . P B 1
H72C H 0.3104 0.5136 0.8831 0.051 Uiso 0.587(8) 1 calc R . P B 1
C55A C 0.1465(15) 0.2067(12) 0.8570(5) 0.044(4) Uani 0.413(8) 1 d . U P B 2
C56A C 0.1342(13) 0.2908(13) 0.8563(5) 0.043(3) Uani 0.413(8) 1 d G U P B 2
C57A C 0.2057(15) 0.3263(9) 0.8725(5) 0.048(3) Uani 0.413(8) 1 d G U P B 2
C58A C 0.2621(13) 0.2641(12) 0.8832(5) 0.045(3) Uani 0.413(8) 1 d G U P B 2
C59A C 0.2255(15) 0.1901(9) 0.8737(5) 0.041(3) Uani 0.413(8) 1 d G U P B 2
C60A C 0.0726(17) 0.1538(18) 0.8461(6) 0.052(5) Uani 0.413(8) 1 d . U P B 2
H60D H 0.0728 0.1546 0.8253 0.077 Uiso 0.413(8) 1 calc GR . P B 2
H60E H 0.0133 0.1728 0.8530 0.077 Uiso 0.413(8) 1 calc GR . P B 2
H60F H 0.0831 0.0991 0.8528 0.077 Uiso 0.413(8) 1 calc GR . P B 2
C61A C 0.0526(16) 0.3353(17) 0.8444(6) 0.053(4) Uani 0.413(8) 1 d . U P B 2
H61A H 0.0774 0.3908 0.8431 0.063 Uiso 0.413(8) 1 calc R . P B 2
C62A C -0.0217(13) 0.3443(13) 0.8717(4) 0.041(5) Uani 0.413(8) 1 d . U P B 2
H62D H 0.0125 0.3494 0.8895 0.062 Uiso 0.413(8) 1 calc R . P B 2
H62E H -0.0598 0.3918 0.8688 0.062 Uiso 0.413(8) 1 calc R . P B 2
H62F H -0.0609 0.2968 0.8725 0.062 Uiso 0.413(8) 1 calc R . P B 2
C63A C 0.0138(17) 0.3283(19) 0.8205(5) 0.069(7) Uani 0.413(8) 1 d . U P B 2
H63D H -0.0375 0.3659 0.8192 0.103 Uiso 0.413(8) 1 calc R . P B 2
H63E H 0.0579 0.3399 0.8054 0.103 Uiso 0.413(8) 1 calc R . P B 2
H63F H -0.0091 0.2736 0.8182 0.103 Uiso 0.413(8) 1 calc R . P B 2
C64A C 0.214(2) 0.4184(15) 0.8793(6) 0.062(4) Uani 0.413(8) 1 d . U P B 2
H64A H 0.1629 0.4451 0.8690 0.075 Uiso 0.413(8) 1 calc R . P B 2
C65A C 0.201(3) 0.436(3) 0.9091(9) 0.059(7) Uani 0.413(8) 1 d . U P B 2
H65D H 0.1417 0.4134 0.9151 0.088 Uiso 0.413(8) 1 calc R . P B 2
H65E H 0.2501 0.4113 0.9202 0.088 Uiso 0.413(8) 1 calc R . P B 2
H65F H 0.2008 0.4935 0.9120 0.088 Uiso 0.413(8) 1 calc R . P B 2
C66A C 0.305(2) 0.4482(18) 0.8647(8) 0.065(7) Uani 0.413(8) 1 d . U P B 2
H66D H 0.3046 0.4324 0.8447 0.098 Uiso 0.413(8) 1 calc R . P B 2
H66E H 0.3086 0.5066 0.8661 0.098 Uiso 0.413(8) 1 calc R . P B 2
H66F H 0.3580 0.4243 0.8743 0.098 Uiso 0.413(8) 1 calc R . P B 2
C67A C 0.3502(16) 0.2795(18) 0.9029(5) 0.054(4) Uani 0.413(8) 1 d . U P B 2
H67A H 0.3551 0.3388 0.9050 0.065 Uiso 0.413(8) 1 calc R . P B 2
C68A C 0.356(3) 0.250(3) 0.9287(8) 0.056(8) Uani 0.413(8) 1 d . U P B 2
H68D H 0.3009 0.2648 0.9394 0.083 Uiso 0.413(8) 1 calc R . P B 2
H68E H 0.3598 0.1914 0.9276 0.083 Uiso 0.413(8) 1 calc R . P B 2
H68F H 0.4102 0.2709 0.9383 0.083 Uiso 0.413(8) 1 calc R . P B 2
C69A C 0.426(3) 0.257(3) 0.8901(8) 0.066(9) Uani 0.413(8) 1 d . U P B 2
H69D H 0.4259 0.2771 0.8706 0.100 Uiso 0.413(8) 1 calc R . P B 2
H69E H 0.4789 0.2777 0.9004 0.100 Uiso 0.413(8) 1 calc R . P B 2
H69F H 0.4284 0.1982 0.8898 0.100 Uiso 0.413(8) 1 calc R . P B 2
C70A C 0.2570(17) 0.1072(14) 0.8824(5) 0.047(4) Uani 0.413(8) 1 d . U P B 2
H70A H 0.3155 0.1204 0.8925 0.056 Uiso 0.413(8) 1 calc R . P B 2
C71A C 0.200(3) 0.0752(19) 0.9070(6) 0.045(7) Uani 0.413(8) 1 d . U P B 2
H71D H 0.1832 0.1194 0.9196 0.067 Uiso 0.413(8) 1 calc R . P B 2
H71E H 0.1443 0.0500 0.8995 0.067 Uiso 0.413(8) 1 calc R . P B 2
H71F H 0.2359 0.0357 0.9176 0.067 Uiso 0.413(8) 1 calc R . P B 2
C72A C 0.290(3) 0.054(2) 0.8611(7) 0.059(8) Uani 0.413(8) 1 d . U P B 2
H72D H 0.3075 0.0031 0.8699 0.088 Uiso 0.413(8) 1 calc R . P B 2
H72E H 0.2414 0.0443 0.8470 0.088 Uiso 0.413(8) 1 calc R . P B 2
H72F H 0.3431 0.0775 0.8517 0.088 Uiso 0.413(8) 1 calc R . P B 2
F12B F 0.8119(5) 0.1219(3) 0.75768(10) 0.0645(18) Uani 1 1 d . . . . .
F13B F 0.7752(6) 0.1212(3) 0.81325(12) 0.082(2) Uani 1 1 d . . . . .
F14B F 0.7420(4) 0.2589(4) 0.84210(12) 0.0576(16) Uani 1 1 d . . . . .
F15B F 0.7369(6) 0.3979(4) 0.81331(13) 0.083(2) Uani 1 1 d . . . . .
F16B F 0.7723(5) 0.4038(3) 0.75704(11) 0.0720(19) Uani 1 1 d . . . . .
F22B F 0.9539(4) 0.3622(3) 0.75584(13) 0.0657(16) Uani 1 1 d . U . . .
F23B F 1.0677(4) 0.4740(4) 0.73789(16) 0.086(2) Uani 1 1 d . U . . .
F24B F 1.0686(4) 0.5206(4) 0.68138(18) 0.095(2) Uani 1 1 d . U . . .
F25B F 0.9442(6) 0.4523(3) 0.64381(13) 0.089(2) Uani 1 1 d . U . . .
F26B F 0.8262(5) 0.3437(3) 0.66205(11) 0.0624(16) Uani 1 1 d . U . . .
F32B F 0.7855(6) 0.1849(3) 0.66209(11) 0.0773(18) Uani 1 1 d . U . . .
F33B F 0.9001(7) 0.0778(3) 0.63879(13) 0.103(3) Uani 1 1 d . U . . .
F34B F 1.0482(5) 0.0207(4) 0.66866(19) 0.111(3) Uani 1 1 d . U . . .
F35B F 1.0813(4) 0.0786(4) 0.7222(2) 0.111(3) Uani 1 1 d . U . . .
F36B F 0.9756(4) 0.1942(4) 0.74404(14) 0.079(2) Uani 1 1 d . U . . .
F42B F 0.7068(4) 0.4207(3) 0.70028(14) 0.0740(17) Uani 1 1 d . U . . .
F43B F 0.5314(5) 0.4240(4) 0.68430(18) 0.098(2) Uani 1 1 d . U . . .
F44B F 0.4314(5) 0.2805(5) 0.68164(17) 0.101(3) Uani 1 1 d . U . . .
F45B F 0.5128(5) 0.1415(5) 0.69477(16) 0.100(3) Uani 1 1 d . U . . .
F46B F 0.6848(4) 0.1376(4) 0.71207(16) 0.082(2) Uani 1 1 d . U . . .
C11B C 0.7981(6) 0.2648(4) 0.75325(17) 0.0289(18) Uani 1 1 d . . . . .
C12B C 0.7938(6) 0.1951(4) 0.77010(17) 0.0337(18) Uani 1 1 d . . . . .
C13B C 0.7774(7) 0.1921(5) 0.7992(2) 0.045(2) Uani 1 1 d . . . . .
C14B C 0.7596(6) 0.2607(6) 0.8134(2) 0.041(2) Uani 1 1 d . . . . .
C15B C 0.7602(7) 0.3309(5) 0.79936(19) 0.046(2) Uani 1 1 d . . . . .
C16B C 0.7777(7) 0.3306(5) 0.77024(18) 0.045(2) Uani 1 1 d . . . . .
C21B C 0.8799(5) 0.3446(5) 0.7092(2) 0.0368(18) Uani 1 1 d . U . . .
C22B C 0.9462(6) 0.3821(6) 0.7273(2) 0.054(2) Uani 1 1 d . U . . .
C23B C 1.0069(6) 0.4418(6) 0.7185(2) 0.055(2) Uani 1 1 d . U . . .
C24B C 1.0086(7) 0.4632(6) 0.6905(3) 0.061(2) Uani 1 1 d . U . . .
C25B C 0.9490(8) 0.4315(5) 0.6723(2) 0.056(2) Uani 1 1 d . U . . .
C26B C 0.8842(7) 0.3728(5) 0.6818(2) 0.0478(19) Uani 1 1 d . U . . .
C31B C 0.8731(6) 0.1917(5) 0.70527(19) 0.0379(18) Uani 1 1 d . U . . .
C32B C 0.8579(8) 0.1612(5) 0.6781(2) 0.051(2) Uani 1 1 d . U . . .
C33B C 0.9172(9) 0.1029(6) 0.6665(2) 0.065(2) Uani 1 1 d . U . . .
C34B C 0.9894(8) 0.0767(6) 0.6804(3) 0.065(2) Uani 1 1 d . U . . .
C35B C 1.0067(7) 0.1053(7) 0.7072(3) 0.070(3) Uani 1 1 d . U . . .
C36B C 0.9516(6) 0.1633(5) 0.7178(2) 0.051(2) Uani 1 1 d . U . . .
C41B C 0.7042(7) 0.2776(6) 0.70672(17) 0.0436(19) Uani 1 1 d . U . . .
C42B C 0.6635(6) 0.3496(6) 0.7009(2) 0.053(2) Uani 1 1 d . U . . .
C43B C 0.5700(7) 0.3523(8) 0.6915(3) 0.070(3) Uani 1 1 d . U . . .
C44B C 0.5203(8) 0.2843(8) 0.6896(3) 0.074(3) Uani 1 1 d . U . . .
C45B C 0.5604(7) 0.2095(7) 0.6957(2) 0.068(3) Uani 1 1 d . U . . .
C46B C 0.6533(7) 0.2117(6) 0.7053(2) 0.053(2) Uani 1 1 d . U . . .
B1 B 0.8142(6) 0.2684(5) 0.7189(2) 0.028(2) Uani 1 1 d . . . . .
F52B F 0.3387(3) 0.8205(3) 1.08950(9) 0.0367(11) Uani 1 1 d . . . . .
F53B F 0.4595(3) 0.9276(3) 1.10824(10) 0.0434(12) Uani 1 1 d . . . . .
F54B F 0.5782(3) 0.9997(3) 1.07165(13) 0.0538(14) Uani 1 1 d . . . . .
F55B F 0.5728(3) 0.9598(3) 1.01423(11) 0.0438(12) Uani 1 1 d . . . . .
F56B F 0.4560(3) 0.8502(2) 0.99479(9) 0.0347(10) Uani 1 1 d . . . . .
F62B F 0.1868(3) 0.6243(2) 1.03437(9) 0.0316(10) Uani 1 1 d . . . . .
F63B F 0.0114(3) 0.6276(3) 1.05000(10) 0.0441(12) Uani 1 1 d . . . . .
F64B F -0.0691(3) 0.7689(3) 1.06747(14) 0.0583(16) Uani 1 1 d . . . . .
F65B F 0.0353(3) 0.9066(3) 1.06852(13) 0.0600(16) Uani 1 1 d . . . . .
F66B F 0.2115(3) 0.9039(2) 1.05437(9) 0.0369(10) Uani 1 1 d . . . . .
F72B F 0.4866(3) 0.6828(3) 1.01017(10) 0.0393(11) Uani 1 1 d . . . . .
F73B F 0.5873(3) 0.5669(3) 1.03325(14) 0.0626(16) Uani 1 1 d . . . . .
F74B F 0.5398(4) 0.5012(3) 1.08484(13) 0.0632(16) Uani 1 1 d . . . . .
F75B F 0.3845(4) 0.5543(3) 1.11227(10) 0.0492(13) Uani 1 1 d . . . . .
F76B F 0.2759(3) 0.6625(2) 1.08815(9) 0.0378(11) Uani 1 1 d . . . . .
F82B F 0.2665(3) 0.8862(2) 0.99534(9) 0.0355(11) Uani 1 1 d . . . . .
F83B F 0.2359(4) 0.8843(3) 0.93875(10) 0.0533(14) Uani 1 1 d . . . . .
F84B F 0.2505(4) 0.7460(4) 0.90845(12) 0.0587(17) Uani 1 1 d . . . . .
F85B F 0.2953(4) 0.6059(3) 0.93656(10) 0.0554(14) Uani 1 1 d . . . . .
F86B F 0.3294(3) 0.6059(2) 0.99255(10) 0.0384(11) Uani 1 1 d . . . . .
C51B C 0.3875(5) 0.8302(4) 1.04128(17) 0.0264(17) Uani 1 1 d . . . . .
C52B C 0.3925(5) 0.8539(4) 1.06988(17) 0.0320(18) Uani 1 1 d . . . . .
C53B C 0.4553(6) 0.9109(4) 1.08048(17) 0.0339(19) Uani 1 1 d . . . . .
C54B C 0.5147(5) 0.9458(4) 1.0616(2) 0.039(2) Uani 1 1 d . . . . .
C55B C 0.5138(5) 0.9250(4) 1.03345(19) 0.0359(19) Uani 1 1 d . . . . .
C56B C 0.4505(5) 0.8673(4) 1.02380(17) 0.0279(17) Uani 1 1 d . . . . .
C61B C 0.2112(5) 0.7618(4) 1.04403(15) 0.0222(15) Uani 1 1 d . . . . .
C62B C 0.1518(5) 0.6961(5) 1.04345(17) 0.0317(18) Uani 1 1 d . . . . .
C63B C 0.0611(5) 0.6962(5) 1.05104(17) 0.0322(19) Uani 1 1 d . . . . .
C64B C 0.0205(5) 0.7661(5) 1.05991(18) 0.036(2) Uani 1 1 d . . . . .
C65B C 0.0750(5) 0.8347(5) 1.06012(19) 0.038(2) Uani 1 1 d . . . . .
C66B C 0.1638(5) 0.8319(4) 1.05317(16) 0.0287(17) Uani 1 1 d . . . . .
C71B C 0.3736(5) 0.6765(4) 1.04644(17) 0.0288(18) Uani 1 1 d . . . . .
C72B C 0.4526(5) 0.6498(4) 1.03473(18) 0.0324(19) Uani 1 1 d . . . . .
C73B C 0.5121(5) 0.5885(5) 1.0463(2) 0.045(2) Uani 1 1 d . . . . .
C74B C 0.4866(6) 0.5581(5) 1.0726(2) 0.047(2) Uani 1 1 d . . . . .
C75B C 0.4089(6) 0.5853(4) 1.08634(16) 0.0327(19) Uani 1 1 d . . . . .
C76B C 0.3532(6) 0.6431(5) 1.07333(18) 0.0351(19) Uani 1 1 d . . . . .
C81B C 0.3017(5) 0.7469(4) 0.99646(16) 0.0208(16) Uani 1 1 d . . . . .
C82B C 0.2774(5) 0.8137(4) 0.98120(17) 0.0310(18) Uani 1 1 d . . . . .
C83B C 0.2596(5) 0.8150(5) 0.95237(17) 0.034(2) Uani 1 1 d . . . . .
C84B C 0.2661(7) 0.7466(5) 0.93676(18) 0.040(2) Uani 1 1 d . . . . .
C85B C 0.2868(6) 0.6771(5) 0.95122(17) 0.039(2) Uani 1 1 d . . . . .
C86B C 0.3052(6) 0.6773(4) 0.98079(16) 0.0325(19) Uani 1 1 d . . . . .
B2 B 0.3185(6) 0.7543(5) 1.03223(19) 0.024(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C1 2.624(9) . ?
Y1 C2 2.493(10) . ?
Y1 C3 2.516(8) . ?
Y1 C4 2.648(7) . ?
Y1 C5 2.694(7) . ?
Y1 C19 2.601(12) . ?
Y1 C20 2.583(12) . ?
Y1 C21 2.572(12) . ?
Y1 C22 2.582(12) . ?
Y1 C23 2.600(12) . ?
Y1A C1 2.800(10) . ?
Y1A C2 2.890(14) . ?
Y1A C3 2.787(13) . ?
Y1A C4 2.615(9) . ?
Y1A C5 2.604(10) . ?
Y1A C20A 2.70(2) . ?
Y1A C21A 2.701(19) . ?
Y1A C22A 2.561(18) . ?
Y1A C23A 2.47(2) . ?
Y1A C19A 2.56(2) . ?
C1 C2 1.429(10) . ?
C1 C5 1.425(10) . ?
C1 C6 1.524(11) . ?
C2 C3 1.421(11) . ?
C2 C7 1.538(10) . ?
C3 C4 1.417(10) . ?
C3 C10 1.541(11) . ?
C4 C5 1.443(10) . ?
C4 C13 1.542(10) . ?
C5 C16 1.554(9) . ?
C7 C8 1.540(11) . ?
C7 C9 1.545(12) . ?
C10 C11 1.522(13) . ?
C10 C12 1.438(13) . ?
C13 C14 1.536(12) . ?
C13 C15 1.508(12) . ?
C16 C17 1.532(11) . ?
C16 C18 1.494(12) . ?
C19 C20 1.4200 . ?
C19 C23 1.4200 . ?
C19 C24 1.513(15) . ?
C20 C21 1.4200 . ?
C20 C25 1.543(14) . ?
C21 C22 1.4200 . ?
C21 C28 1.535(16) . ?
C22 C23 1.4200 . ?
C22 C31 1.560(14) . ?
C23 C34 1.547(15) . ?
C25 C26 1.57(2) . ?
C25 C27 1.57(2) . ?
C28 C29 1.67(4) . ?
C28 C30 1.48(3) . ?
C31 C32 1.50(2) . ?
C31 C33 1.52(2) . ?
C34 C35 1.58(2) . ?
C34 C36 1.50(2) . ?
C20A C21A 1.4200 . ?
C20A C19A 1.4200 . ?
C20A C25A 1.57(2) . ?
C21A C22A 1.4200 . ?
C21A C28A 1.55(2) . ?
C22A C23A 1.4200 . ?
C22A C31A 1.52(2) . ?
C23A C19A 1.4200 . ?
C23A C34A 1.54(2) . ?
C19A C24A 1.57(2) . ?
C25A C26A 1.52(3) . ?
C25A C27A 1.52(3) . ?
C28A C29A 1.46(3) . ?
C28A C30A 1.54(3) . ?
C31A C32A 1.50(4) . ?
C31A C33A 1.70(4) . ?
C34A C35A 1.72(3) . ?
C34A C36A 1.41(3) . ?
Y2 C37 2.627(8) . ?
Y2 C38 2.552(8) . ?
Y2 C39 2.591(8) . ?
Y2 C40 2.703(9) . ?
Y2 C41 2.724(9) . ?
Y2 C56 2.669(13) . ?
Y2 C55 2.605(13) . ?
Y2 C59 2.529(14) . ?
Y2 C58 2.548(14) . ?
Y2 C57 2.634(13) . ?
Y2A C37 2.541(11) . ?
Y2A C38 2.734(11) . ?
Y2A C39 2.647(10) . ?
Y2A C40 2.412(13) . ?
Y2A C41 2.341(16) . ?
Y2A C55A 2.66(3) . ?
Y2A C56A 2.83(3) . ?
Y2A C57A 2.85(3) . ?
Y2A C58A 2.69(3) . ?
Y2A C59A 2.57(3) . ?
C37 C38 1.450(11) . ?
C37 C41 1.418(11) . ?
C37 C42 1.538(12) . ?
C38 C39 1.438(11) . ?
C38 C43 1.516(11) . ?
C39 C40 1.434(11) . ?
C39 C46 1.543(11) . ?
C40 C41 1.454(11) . ?
C40 C49 1.546(12) . ?
C41 C52 1.539(11) . ?
C43 C44 1.565(11) . ?
C43 C45 1.571(14) . ?
C46 C47 1.504(12) . ?
C46 C48 1.510(13) . ?
C49 C50 1.505(13) . ?
C49 C51 1.460(14) . ?
C52 C53 1.561(12) . ?
C52 C54 1.541(13) . ?
C56 C55 1.4200 . ?
C56 C57 1.4200 . ?
C56 C61 1.562(15) . ?
C55 C59 1.4200 . ?
C55 C60 1.575(14) . ?
C59 C58 1.4200 . ?
C59 C70 1.567(15) . ?
C58 C57 1.4200 . ?
C58 C67 1.568(14) . ?
C57 C64 1.577(13) . ?
C61 C62 1.56(2) . ?
C61 C63 1.45(2) . ?
C64 C65 1.535(19) . ?
C64 C66 1.57(2) . ?
C67 C68 1.58(2) . ?
C67 C69 1.61(2) . ?
C70 C71 1.54(2) . ?
C70 C72 1.59(2) . ?
C55A C56A 1.4200 . ?
C55A C59A 1.4200 . ?
C55A C60A 1.48(3) . ?
C56A C57A 1.4200 . ?
C56A C61A 1.51(3) . ?
C57A C58A 1.4200 . ?
C57A C64A 1.58(3) . ?
C58A C59A 1.4200 . ?
C58A C67A 1.60(3) . ?
C59A C70A 1.52(3) . ?
C61A C62A 1.69(3) . ?
C61A C63A 1.26(3) . ?
C64A C65A 1.45(5) . ?
C64A C66A 1.57(4) . ?
C67A C68A 1.32(4) . ?
C67A C69A 1.31(5) . ?
C70A C71A 1.53(3) . ?
C70A C72A 1.43(4) . ?
F12B C12B 1.384(9) . ?
F13B C13B 1.360(10) . ?
F14B C14B 1.380(11) . ?
F15B C15B 1.344(10) . ?
F16B C16B 1.376(10) . ?
F22B C22B 1.389(11) . ?
F23B C23B 1.381(12) . ?
F24B C24B 1.371(11) . ?
F25B C25B 1.389(12) . ?
F26B C26B 1.347(12) . ?
F32B C32B 1.356(12) . ?
F33B C33B 1.391(13) . ?
F34B C34B 1.387(11) . ?
F35B C35B 1.369(14) . ?
F36B C36B 1.383(11) . ?
F42B C42B 1.348(12) . ?
F43B C43B 1.369(14) . ?
F44B C44B 1.352(13) . ?
F45B C45B 1.333(12) . ?
F46B C46B 1.360(11) . ?
C11B C12B 1.413(11) . ?
C11B C16B 1.395(12) . ?
C11B B1 1.637(13) . ?
C12B C13B 1.393(12) . ?
C13B C14B 1.354(13) . ?
C14B C15B 1.348(13) . ?
C15B C16B 1.397(12) . ?
C21B C22B 1.433(13) . ?
C21B C26B 1.375(13) . ?
C21B B1 1.661(11) . ?
C22B C23B 1.400(13) . ?
C23B C24B 1.366(15) . ?
C24B C25B 1.330(16) . ?
C25B C26B 1.437(13) . ?
C31B C32B 1.393(13) . ?
C31B C36B 1.373(13) . ?
C31B B1 1.676(13) . ?
C32B C33B 1.417(15) . ?
C33B C34B 1.315(17) . ?
C34B C35B 1.376(16) . ?
C35B C36B 1.356(13) . ?
C41B C42B 1.370(14) . ?
C41B C46B 1.331(13) . ?
C41B B1 1.711(13) . ?
C42B C43B 1.434(14) . ?
C43B C44B 1.353(16) . ?
C44B C45B 1.410(17) . ?
C45B C46B 1.429(14) . ?
F52B C52B 1.338(9) . ?
F53B C53B 1.339(9) . ?
F54B C54B 1.377(9) . ?
F55B C55B 1.382(9) . ?
F56B C56B 1.400(9) . ?
F62B C62B 1.375(9) . ?
F63B C63B 1.359(8) . ?
F64B C64B 1.358(9) . ?
F65B C65B 1.393(9) . ?
F66B C66B 1.392(9) . ?
F72B C72B 1.377(9) . ?
F73B C73B 1.312(10) . ?
F74B C74B 1.356(9) . ?
F75B C75B 1.375(9) . ?
F76B C76B 1.368(10) . ?
F82B C82B 1.393(9) . ?
F83B C83B 1.370(9) . ?
F84B C84B 1.352(10) . ?
F85B C85B 1.383(9) . ?
F86B C86B 1.363(9) . ?
C51B C52B 1.406(11) . ?
C51B C56B 1.385(11) . ?
C51B B2 1.674(11) . ?
C52B C53B 1.413(11) . ?
C53B C54B 1.377(12) . ?
C54B C55B 1.370(12) . ?
C55B C56B 1.410(11) . ?
C61B C62B 1.401(11) . ?
C61B C66B 1.429(10) . ?
C61B B2 1.670(12) . ?
C62B C63B 1.373(11) . ?
C63B C64B 1.378(12) . ?
C64B C65B 1.397(12) . ?
C65B C66B 1.340(11) . ?
C71B C72B 1.356(11) . ?
C71B C76B 1.418(11) . ?
C71B B2 1.669(11) . ?
C72B C73B 1.450(11) . ?
C73B C74B 1.391(13) . ?
C74B C75B 1.387(13) . ?
C75B C76B 1.403(11) . ?
C81B C82B 1.375(11) . ?
C81B C86B 1.380(10) . ?
C81B B2 1.707(12) . ?
C82B C83B 1.382(12) . ?
C83B C84B 1.364(12) . ?
C84B C85B 1.382(13) . ?
C85B C86B 1.418(12) . ?

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
C1 Y1 C4 52.2(2) . . ?
C1 Y1 C5 31.0(2) . . ?
C2 Y1 C1 32.3(2) . . ?
C2 Y1 C3 33.0(3) . . ?
C2 Y1 C4 53.3(2) . . ?
C2 Y1 C5 52.6(2) . . ?
C2 Y1 C19 128.0(4) . . ?
C2 Y1 C20 144.2(4) . . ?
C2 Y1 C21 172.9(3) . . ?
C2 Y1 C22 155.0(3) . . ?
C2 Y1 C23 132.4(3) . . ?
C3 Y1 C1 53.2(3) . . ?
C3 Y1 C4 31.7(2) . . ?
C3 Y1 C5 52.3(2) . . ?
C3 Y1 C19 157.5(4) . . ?
C3 Y1 C20 147.9(3) . . ?
C3 Y1 C21 144.0(3) . . ?
C3 Y1 C22 149.7(3) . . ?
C3 Y1 C23 159.1(3) . . ?
C4 Y1 C5 31.3(2) . . ?
C19 Y1 C1 119.2(3) . . ?
C19 Y1 C4 165.0(3) . . ?
C19 Y1 C5 134.6(3) . . ?
C20 Y1 C1 150.4(3) . . ?
C20 Y1 C4 157.1(3) . . ?
C20 Y1 C5 159.2(3) . . ?
C20 Y1 C19 31.79(14) . . ?
C20 Y1 C23 52.63(17) . . ?
C21 Y1 C1 154.7(3) . . ?
C21 Y1 C4 128.3(3) . . ?
C21 Y1 C5 133.0(4) . . ?
C21 Y1 C19 52.74(17) . . ?
C21 Y1 C20 31.98(14) . . ?
C21 Y1 C22 31.98(14) . . ?
C21 Y1 C23 52.75(17) . . ?
C22 Y1 C1 122.8(3) . . ?
C22 Y1 C4 118.8(3) . . ?
C22 Y1 C5 107.1(3) . . ?
C22 Y1 C19 52.63(17) . . ?
C22 Y1 C20 52.82(18) . . ?
C22 Y1 C23 31.80(13) . . ?
C23 Y1 C1 106.6(3) . . ?
C23 Y1 C4 134.1(3) . . ?
C23 Y1 C5 108.0(3) . . ?
C23 Y1 C19 31.69(14) . . ?
C1 Y1A C2 29.0(2) . . ?
C3 Y1A C1 48.7(3) . . ?
C3 Y1A C2 28.9(3) . . ?
C4 Y1A C1 50.6(3) . . ?
C4 Y1A C2 49.3(3) . . ?
C4 Y1A C3 30.2(2) . . ?
C4 Y1A C20A 157.9(4) . . ?
C4 Y1A C21A 158.1(9) . . ?
C5 Y1A C1 30.3(2) . . ?
C5 Y1A C2 49.3(3) . . ?
C5 Y1A C3 50.4(2) . . ?
C5 Y1A C4 32.1(2) . . ?
C5 Y1A C20A 129.5(4) . . ?
C5 Y1A C21A 156.4(5) . . ?
C20A Y1A C1 107.4(4) . . ?
C20A Y1A C2 111.5(5) . . ?
C20A Y1A C3 137.1(7) . . ?
C21A Y1A C1 127.4(5) . . ?
C21A Y1A C2 116.4(7) . . ?
C21A Y1A C3 128.7(8) . . ?
C21A Y1A C20A 30.5(2) . . ?
C22A Y1A C1 158.0(5) . . ?
C22A Y1A C2 143.3(8) . . ?
C22A Y1A C3 139.6(7) . . ?
C22A Y1A C4 149.7(4) . . ?
C22A Y1A C5 167.3(9) . . ?
C22A Y1A C20A 51.7(3) . . ?
C22A Y1A C21A 31.2(2) . . ?
C22A Y1A C19A 53.3(3) . . ?
C23A Y1A C1 143.9(7) . . ?
C23A Y1A C2 163.7(4) . . ?
C23A Y1A C3 166.4(5) . . ?
C23A Y1A C4 145.2(7) . . ?
C23A Y1A C5 135.3(9) . . ?
C23A Y1A C20A 52.5(3) . . ?
C23A Y1A C21A 52.5(3) . . ?
C23A Y1A C22A 32.7(2) . . ?
C23A Y1A C19A 32.7(3) . . ?
C19A Y1A C1 113.6(4) . . ?
C19A Y1A C2 132.1(4) . . ?
C19A Y1A C3 160.8(4) . . ?
C19A Y1A C4 149.5(8) . . ?
C19A Y1A C5 119.9(6) . . ?
C19A Y1A C20A 31.1(2) . . ?
C19A Y1A C21A 51.7(3) . . ?
C2 C1 Y1 68.8(5) . . ?
C2 C1 Y1A 79.0(6) . . ?
C2 C1 C6 125.7(7) . . ?
C5 C1 Y1 77.2(5) . . ?
C5 C1 Y1A 67.2(5) . . ?
C5 C1 C2 107.9(7) . . ?
C5 C1 C6 125.5(6) . . ?
C6 C1 Y1 127.9(6) . . ?
C6 C1 Y1A 127.6(6) . . ?
C1 C2 Y1 78.9(5) . . ?
C1 C2 Y1A 72.0(6) . . ?
C1 C2 C7 127.0(7) . . ?
C3 C2 Y1 74.4(5) . . ?
C3 C2 Y1A 71.5(5) . . ?
C3 C2 C1 107.9(6) . . ?
C3 C2 C7 125.1(7) . . ?
C7 C2 Y1 113.6(6) . . ?
C7 C2 Y1A 122.7(6) . . ?
C2 C3 Y1 72.6(5) . . ?
C2 C3 Y1A 79.6(5) . . ?
C2 C3 C10 126.4(7) . . ?
C4 C3 Y1 79.3(4) . . ?
C4 C3 Y1A 68.2(5) . . ?
C4 C3 C2 109.0(6) . . ?
C4 C3 C10 124.6(7) . . ?
C10 C3 Y1 116.5(5) . . ?
C10 C3 Y1A 120.1(6) . . ?
C3 C4 Y1 69.0(4) . . ?
C3 C4 Y1A 81.6(6) . . ?
C3 C4 C5 107.3(6) . . ?
C3 C4 C13 127.7(6) . . ?
C5 C4 Y1 76.1(4) . . ?
C5 C4 Y1A 73.5(5) . . ?
C5 C4 C13 124.4(6) . . ?
C13 C4 Y1 127.9(5) . . ?
C13 C4 Y1A 118.5(6) . . ?
C1 C5 Y1 71.8(4) . . ?
C1 C5 Y1A 82.5(5) . . ?
C1 C5 C4 108.0(6) . . ?
C1 C5 C16 126.5(6) . . ?
C4 C5 Y1 72.6(4) . . ?
C4 C5 Y1A 74.4(4) . . ?
C4 C5 C16 123.8(6) . . ?
C16 C5 Y1 133.0(5) . . ?
C16 C5 Y1A 121.2(6) . . ?
C2 C7 C8 112.5(6) . . ?
C2 C7 C9 110.0(6) . . ?
C8 C7 C9 111.3(7) . . ?
C11 C10 C3 112.8(7) . . ?
C12 C10 C3 114.7(8) . . ?
C12 C10 C11 115.0(8) . . ?
C14 C13 C4 110.1(7) . . ?
C15 C13 C4 120.8(7) . . ?
C15 C13 C14 115.2(7) . . ?
C17 C16 C5 108.4(6) . . ?
C18 C16 C5 115.3(6) . . ?
C18 C16 C17 112.7(7) . . ?
C20 C19 Y1 73.4(4) . . ?
C20 C19 C24 124.8(8) . . ?
C23 C19 Y1 74.1(4) . . ?
C23 C19 C20 108.0 . . ?
C23 C19 C24 126.3(8) . . ?
C24 C19 Y1 126.9(9) . . ?
C19 C20 Y1 74.8(4) . . ?
C19 C20 C25 126.3(8) . . ?
C21 C20 Y1 73.6(4) . . ?
C21 C20 C19 108.0 . . ?
C21 C20 C25 125.3(9) . . ?
C25 C20 Y1 123.3(8) . . ?
C20 C21 Y1 74.5(4) . . ?
C20 C21 C28 126.5(8) . . ?
C22 C21 Y1 74.4(4) . . ?
C22 C21 C20 108.0 . . ?
C22 C21 C28 125.4(8) . . ?
C28 C21 Y1 119.4(8) . . ?
C21 C22 Y1 73.6(4) . . ?
C21 C22 C31 126.8(8) . . ?
C23 C22 Y1 74.8(4) . . ?
C23 C22 C21 108.0 . . ?
C23 C22 C31 124.2(8) . . ?
C31 C22 Y1 126.7(8) . . ?
C19 C23 Y1 74.2(4) . . ?
C19 C23 C34 124.3(9) . . ?
C22 C23 Y1 73.4(4) . . ?
C22 C23 C19 108.0 . . ?
C22 C23 C34 126.6(9) . . ?
C34 C23 Y1 127.6(8) . . ?
C20 C25 C26 110.6(12) . . ?
C20 C25 C27 119.2(11) . . ?
C27 C25 C26 108.5(11) . . ?
C21 C28 C29 108.7(15) . . ?
C30 C28 C21 114.9(14) . . ?
C30 C28 C29 114.9(17) . . ?
C32 C31 C22 110.3(12) . . ?
C32 C31 C33 113.3(14) . . ?
C33 C31 C22 114.8(12) . . ?
C23 C34 C35 109.0(11) . . ?
C36 C34 C23 121.4(12) . . ?
C36 C34 C35 110.8(12) . . ?
C21A C20A Y1A 74.7(7) . . ?
C21A C20A C19A 108.0 . . ?
C21A C20A C25A 123.9(14) . . ?
C19A C20A Y1A 69.0(8) . . ?
C19A C20A C25A 125.8(14) . . ?
C25A C20A Y1A 135.5(13) . . ?
C20A C21A Y1A 74.8(7) . . ?
C20A C21A C22A 108.0 . . ?
C20A C21A C28A 124.4(13) . . ?
C22A C21A Y1A 69.0(7) . . ?
C22A C21A C28A 127.2(13) . . ?
C28A C21A Y1A 127.9(13) . . ?
C21A C22A Y1A 79.9(7) . . ?
C21A C22A C31A 125.2(14) . . ?
C23A C22A Y1A 70.2(8) . . ?
C23A C22A C21A 108.0 . . ?
C23A C22A C31A 126.7(14) . . ?
C31A C22A Y1A 113.5(12) . . ?
C22A C23A Y1A 77.1(8) . . ?
C22A C23A C19A 108.0 . . ?
C22A C23A C34A 123.5(13) . . ?
C19A C23A Y1A 77.2(7) . . ?
C19A C23A C34A 128.4(13) . . ?
C34A C23A Y1A 109.9(12) . . ?
C20A C19A Y1A 79.9(8) . . ?
C20A C19A C23A 108.0 . . ?
C20A C19A C24A 126.0(13) . . ?
C23A C19A Y1A 70.1(7) . . ?
C23A C19A C24A 125.4(13) . . ?
C24A C19A Y1A 122.6(13) . . ?
C26A C25A C20A 109.6(17) . . ?
C26A C25A C27A 109(2) . . ?
C27A C25A C20A 114.6(18) . . ?
C29A C28A C21A 115.0(18) . . ?
C29A C28A C30A 115(2) . . ?
C30A C28A C21A 111.8(17) . . ?
C22A C31A C33A 107.2(18) . . ?
C32A C31A C22A 116(2) . . ?
C32A C31A C33A 110(3) . . ?
C23A C34A C35A 106.7(17) . . ?
C36A C34A C23A 116.1(19) . . ?
C36A C34A C35A 109(2) . . ?
C37 Y2 C40 51.7(3) . . ?
C37 Y2 C41 30.7(2) . . ?
C37 Y2 C56 106.2(3) . . ?
C37 Y2 C57 123.1(3) . . ?
C38 Y2 C37 32.5(3) . . ?
C38 Y2 C39 32.5(3) . . ?
C38 Y2 C40 52.7(3) . . ?
C38 Y2 C41 52.3(3) . . ?
C38 Y2 C56 132.4(3) . . ?
C38 Y2 C55 126.7(3) . . ?
C38 Y2 C57 155.5(3) . . ?
C39 Y2 C37 52.8(3) . . ?
C39 Y2 C40 31.3(3) . . ?
C39 Y2 C41 51.8(2) . . ?
C39 Y2 C56 158.1(3) . . ?
C39 Y2 C55 156.9(3) . . ?
C39 Y2 C57 150.5(3) . . ?
C40 Y2 C41 31.1(2) . . ?
C56 Y2 C40 133.5(3) . . ?
C56 Y2 C41 107.4(3) . . ?
C55 Y2 C37 117.0(3) . . ?
C55 Y2 C40 163.0(3) . . ?
C55 Y2 C41 132.4(3) . . ?
C55 Y2 C56 31.21(14) . . ?
C55 Y2 C57 52.02(18) . . ?
C59 Y2 C37 148.2(3) . . ?
C59 Y2 C38 142.5(3) . . ?
C59 Y2 C39 148.8(3) . . ?
C59 Y2 C40 159.9(3) . . ?
C59 Y2 C41 159.3(3) . . ?
C59 Y2 C56 52.38(18) . . ?
C59 Y2 C55 32.07(15) . . ?
C59 Y2 C58 32.48(17) . . ?
C59 Y2 C57 52.8(2) . . ?
C58 Y2 C37 154.8(3) . . ?
C58 Y2 C38 172.5(3) . . ?
C58 Y2 C39 145.5(3) . . ?
C58 Y2 C40 130.3(3) . . ?
C58 Y2 C41 134.4(3) . . ?
C58 Y2 C56 52.21(18) . . ?
C58 Y2 C55 52.95(19) . . ?
C58 Y2 C57 31.75(15) . . ?
C57 Y2 C40 120.0(3) . . ?
C57 Y2 C41 108.1(3) . . ?
C57 Y2 C56 31.06(13) . . ?
C37 Y2A C38 31.6(3) . . ?
C37 Y2A C39 53.1(3) . . ?
C37 Y2A C55A 115.1(5) . . ?
C37 Y2A C56A 107.5(5) . . ?
C37 Y2A C57A 125.6(6) . . ?
C37 Y2A C58A 154.9(7) . . ?
C37 Y2A C59A 145.2(7) . . ?
C38 Y2A C56A 111.9(6) . . ?
C38 Y2A C57A 114.1(8) . . ?
C39 Y2A C38 30.9(3) . . ?
C39 Y2A C55A 164.8(6) . . ?
C39 Y2A C56A 138.3(8) . . ?
C39 Y2A C57A 126.7(9) . . ?
C39 Y2A C58A 135.1(8) . . ?
C40 Y2A C37 56.0(3) . . ?
C40 Y2A C38 53.6(3) . . ?
C40 Y2A C39 32.5(3) . . ?
C40 Y2A C55A 153.4(10) . . ?
C40 Y2A C56A 163.3(5) . . ?
C40 Y2A C57A 157.4(9) . . ?
C40 Y2A C58A 146.6(5) . . ?
C40 Y2A C59A 144.5(8) . . ?
C41 Y2A C37 33.5(3) . . ?
C41 Y2A C38 54.0(3) . . ?
C41 Y2A C39 55.2(3) . . ?
C41 Y2A C40 35.6(3) . . ?
C41 Y2A C55A 121.8(8) . . ?
C41 Y2A C56A 131.4(6) . . ?
C41 Y2A C57A 157.3(5) . . ?
C41 Y2A C58A 167.3(10) . . ?
C41 Y2A C59A 136.7(10) . . ?
C55A Y2A C38 134.0(6) . . ?
C55A Y2A C56A 29.8(3) . . ?
C55A Y2A C57A 49.2(3) . . ?
C55A Y2A C58A 50.9(3) . . ?
C56A Y2A C57A 29.0(3) . . ?
C58A Y2A C38 138.6(10) . . ?
C58A Y2A C56A 49.1(4) . . ?
C58A Y2A C57A 29.5(3) . . ?
C59A Y2A C38 161.9(7) . . ?
C59A Y2A C39 161.7(6) . . ?
C59A Y2A C55A 31.5(3) . . ?
C59A Y2A C56A 50.1(3) . . ?
C59A Y2A C57A 49.8(4) . . ?
C59A Y2A C58A 31.2(3) . . ?
C38 C37 Y2 70.9(4) . . ?
C38 C37 Y2A 81.6(6) . . ?
C38 C37 C42 124.3(7) . . ?
C41 C37 Y2 78.5(5) . . ?
C41 C37 Y2A 65.5(6) . . ?
C41 C37 C38 108.8(7) . . ?
C41 C37 C42 126.2(7) . . ?
C42 C37 Y2 124.0(6) . . ?
C42 C37 Y2A 126.1(6) . . ?
C37 C38 Y2 76.6(5) . . ?
C37 C38 Y2A 66.8(6) . . ?
C37 C38 C43 125.5(7) . . ?
C39 C38 Y2 75.2(4) . . ?
C39 C38 Y2A 71.2(4) . . ?
C39 C38 C37 106.9(7) . . ?
C39 C38 C43 127.5(7) . . ?
C43 C38 Y2 117.6(6) . . ?
C43 C38 Y2A 130.4(7) . . ?
C38 C39 Y2 72.3(4) . . ?
C38 C39 Y2A 77.9(5) . . ?
C38 C39 C46 124.8(7) . . ?
C40 C39 Y2 78.7(4) . . ?
C40 C39 Y2A 64.7(6) . . ?
C40 C39 C38 108.9(6) . . ?
C40 C39 C46 125.8(7) . . ?
C46 C39 Y2 121.5(5) . . ?
C46 C39 Y2A 129.3(6) . . ?
C39 C40 Y2 70.0(4) . . ?
C39 C40 Y2A 82.8(6) . . ?
C39 C40 C41 107.2(7) . . ?
C39 C40 C49 127.3(7) . . ?
C41 C40 Y2 75.3(5) . . ?
C41 C40 Y2A 69.6(6) . . ?
C41 C40 C49 124.7(7) . . ?
C49 C40 Y2 128.2(6) . . ?
C49 C40 Y2A 121.2(6) . . ?
C37 C41 Y2 70.9(5) . . ?
C37 C41 Y2A 81.0(6) . . ?
C37 C41 C40 108.1(7) . . ?
C37 C41 C52 126.1(7) . . ?
C40 C41 Y2 73.7(4) . . ?
C40 C41 Y2A 74.8(5) . . ?
C40 C41 C52 124.6(7) . . ?
C52 C41 Y2 130.8(5) . . ?
C52 C41 Y2A 120.3(7) . . ?
C38 C43 C44 111.3(7) . . ?
C38 C43 C45 115.6(7) . . ?
C44 C43 C45 109.6(8) . . ?
C47 C46 C39 113.8(7) . . ?
C47 C46 C48 115.5(8) . . ?
C48 C46 C39 114.6(8) . . ?
C50 C49 C40 111.2(8) . . ?
C51 C49 C40 117.8(8) . . ?
C51 C49 C50 119.8(9) . . ?
C41 C52 C53 109.1(7) . . ?
C41 C52 C54 116.0(7) . . ?
C54 C52 C53 111.4(7) . . ?
C55 C56 Y2 71.9(5) . . ?
C55 C56 C61 125.3(8) . . ?
C57 C56 Y2 73.1(5) . . ?
C57 C56 C55 108.0 . . ?
C57 C56 C61 125.8(9) . . ?
C61 C56 Y2 129.5(9) . . ?
C56 C55 Y2 76.9(5) . . ?
C56 C55 C60 125.7(9) . . ?
C59 C55 Y2 71.0(5) . . ?
C59 C55 C56 108.0 . . ?
C59 C55 C60 125.7(8) . . ?
C60 C55 Y2 125.1(9) . . ?
C55 C59 Y2 76.9(5) . . ?
C55 C59 C58 108.0 . . ?
C55 C59 C70 125.8(8) . . ?
C58 C59 Y2 74.5(5) . . ?
C58 C59 C70 125.6(8) . . ?
C70 C59 Y2 121.6(8) . . ?
C59 C58 Y2 73.0(5) . . ?
C59 C58 C67 127.0(8) . . ?
C57 C58 Y2 77.5(5) . . ?
C57 C58 C59 108.0 . . ?
C57 C58 C67 125.0(8) . . ?
C67 C58 Y2 116.1(9) . . ?
C56 C57 Y2 75.8(5) . . ?
C56 C57 C64 124.4(8) . . ?
C58 C57 Y2 70.8(5) . . ?
C58 C57 C56 108.0 . . ?
C58 C57 C64 127.2(8) . . ?
C64 C57 Y2 125.2(8) . . ?
C62 C61 C56 104.8(11) . . ?
C63 C61 C56 117.1(14) . . ?
C63 C61 C62 114.6(13) . . ?
C65 C64 C57 111.1(11) . . ?
C65 C64 C66 112.5(12) . . ?
C66 C64 C57 113.8(11) . . ?
C58 C67 C68 111.0(13) . . ?
C58 C67 C69 108.3(13) . . ?
C68 C67 C69 116.2(14) . . ?
C59 C70 C72 114.6(11) . . ?
C71 C70 C59 114.2(13) . . ?
C71 C70 C72 109.8(13) . . ?
C56A C55A Y2A 81.9(11) . . ?
C56A C55A C59A 108.0 . . ?
C56A C55A C60A 119.4(19) . . ?
C59A C55A Y2A 70.8(10) . . ?
C59A C55A C60A 131.5(19) . . ?
C60A C55A Y2A 123.4(17) . . ?
C55A C56A Y2A 68.4(10) . . ?
C55A C56A C61A 126.6(19) . . ?
C57A C56A Y2A 76.3(10) . . ?
C57A C56A C55A 108.0 . . ?
C57A C56A C61A 125(2) . . ?
C61A C56A Y2A 127.9(16) . . ?
C56A C57A Y2A 74.7(10) . . ?
C56A C57A C58A 108.0 . . ?
C56A C57A C64A 125.2(18) . . ?
C58A C57A Y2A 69.1(9) . . ?
C58A C57A C64A 126.6(18) . . ?
C64A C57A Y2A 126.0(16) . . ?
C57A C58A Y2A 81.4(10) . . ?
C57A C58A C67A 123.4(17) . . ?
C59A C58A Y2A 69.5(11) . . ?
C59A C58A C57A 108.0 . . ?
C59A C58A C67A 128.6(17) . . ?
C67A C58A Y2A 115.9(15) . . ?
C55A C59A Y2A 77.7(10) . . ?
C55A C59A C70A 124.9(18) . . ?
C58A C59A Y2A 79.3(11) . . ?
C58A C59A C55A 108.0 . . ?
C58A C59A C70A 126.7(18) . . ?
C70A C59A Y2A 115.4(15) . . ?
C56A C61A C62A 105.5(18) . . ?
C63A C61A C56A 129(3) . . ?
C63A C61A C62A 114(2) . . ?
C65A C64A C57A 112(3) . . ?
C65A C64A C66A 119(3) . . ?
C66A C64A C57A 107(2) . . ?
C68A C67A C58A 121(3) . . ?
C69A C67A C58A 111(3) . . ?
C69A C67A C68A 105(3) . . ?
C59A C70A C71A 111(2) . . ?
C72A C70A C59A 119(2) . . ?
C72A C70A C71A 120(2) . . ?
C12B C11B B1 126.4(7) . . ?
C16B C11B C12B 108.6(7) . . ?
C16B C11B B1 124.7(7) . . ?
F12B C12B C11B 119.0(7) . . ?
F12B C12B C13B 114.7(7) . . ?
C13B C12B C11B 126.3(7) . . ?
F13B C13B C12B 121.1(8) . . ?
C14B C13B F13B 119.6(9) . . ?
C14B C13B C12B 119.3(8) . . ?
C13B C14B F14B 120.2(8) . . ?
C15B C14B F14B 120.0(8) . . ?
C15B C14B C13B 119.8(9) . . ?
F15B C15B C14B 119.1(8) . . ?
F15B C15B C16B 122.1(8) . . ?
C14B C15B C16B 118.6(8) . . ?
F16B C16B C11B 117.1(7) . . ?
F16B C16B C15B 115.5(7) . . ?
C11B C16B C15B 127.4(8) . . ?
C22B C21B B1 124.1(8) . . ?
C26B C21B C22B 112.1(8) . . ?
C26B C21B B1 123.4(9) . . ?
F22B C22B C21B 121.5(8) . . ?
F22B C22B C23B 114.3(9) . . ?
C23B C22B C21B 124.2(9) . . ?
F23B C23B C22B 119.2(9) . . ?
C24B C23B F23B 121.4(9) . . ?
C24B C23B C22B 119.3(10) . . ?
C23B C24B F24B 120.1(11) . . ?
C25B C24B F24B 119.7(10) . . ?
C25B C24B C23B 120.1(9) . . ?
F25B C25B C26B 116.3(10) . . ?
C24B C25B F25B 123.6(9) . . ?
C24B C25B C26B 120.1(10) . . ?
F26B C26B C21B 119.6(8) . . ?
F26B C26B C25B 116.4(9) . . ?
C21B C26B C25B 124.0(10) . . ?
C32B C31B B1 123.6(9) . . ?
C36B C31B C32B 113.4(9) . . ?
C36B C31B B1 121.9(8) . . ?
F32B C32B C31B 121.7(9) . . ?
F32B C32B C33B 117.4(9) . . ?
C31B C32B C33B 120.9(11) . . ?
F33B C33B C32B 117.7(12) . . ?
C34B C33B F33B 120.4(10) . . ?
C34B C33B C32B 121.7(10) . . ?
C33B C34B F34B 121.6(11) . . ?
C33B C34B C35B 119.1(10) . . ?
C35B C34B F34B 119.3(12) . . ?
F35B C35B C34B 120.0(9) . . ?
C36B C35B F35B 121.1(10) . . ?
C36B C35B C34B 118.7(11) . . ?
C31B C36B F36B 117.6(8) . . ?
C35B C36B F36B 116.6(9) . . ?
C35B C36B C31B 125.8(10) . . ?
C42B C41B B1 123.4(8) . . ?
C46B C41B C42B 118.6(10) . . ?
C46B C41B B1 117.8(8) . . ?
F42B C42B C41B 125.3(8) . . ?
F42B C42B C43B 114.3(9) . . ?
C41B C42B C43B 120.0(10) . . ?
F43B C43B C42B 119.7(10) . . ?
C44B C43B F43B 120.1(9) . . ?
C44B C43B C42B 120.3(11) . . ?
F44B C44B C43B 124.9(11) . . ?
F44B C44B C45B 114.3(11) . . ?
C43B C44B C45B 120.8(11) . . ?
F45B C45B C44B 122.4(10) . . ?
F45B C45B C46B 121.7(10) . . ?
C44B C45B C46B 115.7(10) . . ?
F46B C46B C45B 111.7(9) . . ?
C41B C46B F46B 123.8(9) . . ?
C41B C46B C45B 124.5(10) . . ?
C11B B1 C21B 112.7(7) . . ?
C11B B1 C31B 115.3(7) . . ?
C11B B1 C41B 101.4(6) . . ?
C21B B1 C31B 100.7(6) . . ?
C21B B1 C41B 112.4(6) . . ?
C31B B1 C41B 115.0(7) . . ?
C52B C51B B2 119.1(6) . . ?
C56B C51B C52B 114.3(7) . . ?
C56B C51B B2 126.1(7) . . ?
F52B C52B C51B 121.1(7) . . ?
F52B C52B C53B 114.8(7) . . ?
C51B C52B C53B 124.1(7) . . ?
F53B C53B C52B 120.9(8) . . ?
F53B C53B C54B 121.2(7) . . ?
C54B C53B C52B 117.9(7) . . ?
F54B C54B C53B 118.7(8) . . ?
C55B C54B F54B 120.3(8) . . ?
C55B C54B C53B 120.9(7) . . ?
F55B C55B C56B 119.2(7) . . ?
C54B C55B F55B 121.5(7) . . ?
C54B C55B C56B 119.3(7) . . ?
F56B C56B C55B 114.5(7) . . ?
C51B C56B F56B 122.0(6) . . ?
C51B C56B C55B 123.5(8) . . ?
C62B C61B C66B 110.5(7) . . ?
C62B C61B B2 121.1(6) . . ?
C66B C61B B2 128.1(6) . . ?
F62B C62B C61B 117.4(7) . . ?
C63B C62B F62B 116.3(7) . . ?
C63B C62B C61B 126.3(7) . . ?
F63B C63B C62B 120.4(7) . . ?
F63B C63B C64B 119.9(7) . . ?
C62B C63B C64B 119.7(7) . . ?
F64B C64B C63B 121.6(8) . . ?
F64B C64B C65B 121.3(7) . . ?
C63B C64B C65B 117.0(7) . . ?
F65B C65B C64B 118.3(7) . . ?
C66B C65B F65B 120.3(7) . . ?
C66B C65B C64B 121.4(7) . . ?
F66B C66B C61B 118.7(6) . . ?
C65B C66B F66B 116.3(7) . . ?
C65B C66B C61B 124.9(7) . . ?
C72B C71B C76B 114.6(7) . . ?
C72B C71B B2 120.2(7) . . ?
C76B C71B B2 124.3(7) . . ?
F72B C72B C73B 112.5(7) . . ?
C71B C72B F72B 121.3(7) . . ?
C71B C72B C73B 126.1(8) . . ?
F73B C73B C72B 121.4(8) . . ?
F73B C73B C74B 123.0(8) . . ?
C74B C73B C72B 115.6(8) . . ?
F74B C74B C73B 118.7(9) . . ?
F74B C74B C75B 120.0(8) . . ?
C75B C74B C73B 121.3(7) . . ?
F75B C75B C74B 120.5(7) . . ?
F75B C75B C76B 119.8(8) . . ?
C74B C75B C76B 119.7(7) . . ?
F76B C76B C71B 122.6(7) . . ?
F76B C76B C75B 114.7(7) . . ?
C75B C76B C71B 122.6(8) . . ?
C82B C81B C86B 114.6(7) . . ?
C82B C81B B2 119.5(6) . . ?
C86B C81B B2 125.8(6) . . ?
C81B C82B F82B 119.2(7) . . ?
C81B C82B C83B 125.0(7) . . ?
C83B C82B F82B 115.8(7) . . ?
F83B C83B C82B 121.4(7) . . ?
C84B C83B F83B 118.4(7) . . ?
C84B C83B C82B 120.2(8) . . ?
F84B C84B C83B 121.8(8) . . ?
F84B C84B C85B 121.1(8) . . ?
C83B C84B C85B 117.1(8) . . ?
F85B C85B C86B 118.4(7) . . ?
C84B C85B F85B 120.0(7) . . ?
C84B C85B C86B 121.5(7) . . ?
F86B C86B C81B 122.2(7) . . ?
F86B C86B C85B 116.4(7) . . ?
C81B C86B C85B 121.4(7) . . ?
C51B B2 C81B 113.0(6) . . ?
C61B B2 C51B 115.0(6) . . ?
C61B B2 C81B 101.7(6) . . ?
C71B B2 C51B 101.6(6) . . ?
C71B B2 C61B 112.1(6) . . ?
C71B B2 C81B 114.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5378(15)
2 0.4622(15)

