# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_sz0326
_database_code_depnum_ccdc_archive 'CCDC 2190116'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2022-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H72 P2'
_chemical_formula_sum            'C36 H72 P2'
_chemical_formula_weight         566.87
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2062(4)
_cell_length_b                   9.3210(4)
_cell_length_c                   25.5135(11)
_cell_angle_alpha                85.783(2)
_cell_angle_beta                 82.881(2)
_cell_angle_gamma                60.9770(10)
_cell_volume                     1899.43(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      62.493
_cell_measurement_theta_min      3.492
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.8406.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17631
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        62.529
_diffrn_reflns_theta_max         62.529
_diffrn_reflns_theta_min         1.745
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5446
_reflns_number_total             6008
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.062
_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     343
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.046
_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)+(0.0503P)²+0.8358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B)
;
_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
P1 P 0.31562(5) 0.34683(5) 0.03952(2) 0.01803(12) Uani 1 1 d . . . . .
P2 P 0.16883(5) 0.15852(5) 0.46242(2) 0.01850(12) Uani 1 1 d . . . . .
C1 C 0.10848(19) 0.47718(19) 0.07545(6) 0.0215(3) Uani 1 1 d . . . . .
H1A H 0.031440 0.436331 0.068668 0.026 Uiso 1 1 calc R U . . .
H1B H 0.120022 0.464884 0.113819 0.026 Uiso 1 1 calc R U . . .
C2 C 0.02998(19) 0.65943(19) 0.06060(6) 0.0217(3) Uani 1 1 d . . . . .
H2A H 0.022245 0.671916 0.022014 0.026 Uiso 1 1 calc R U . . .
H2B H 0.104235 0.701958 0.068878 0.026 Uiso 1 1 calc R U . . .
C3 C -0.14411(19) 0.7633(2) 0.08916(6) 0.0227(3) Uani 1 1 d . . . . .
H3A H -0.192792 0.875318 0.073515 0.027 Uiso 1 1 calc R U . . .
H3B H -0.215909 0.715922 0.082650 0.027 Uiso 1 1 calc R U . . .
C4 C -0.14860(19) 0.77589(19) 0.14860(6) 0.0214(3) Uani 1 1 d . . . . .
H4A H -0.078649 0.824993 0.155430 0.026 Uiso 1 1 calc R U . . .
H4B H -0.099868 0.664215 0.164543 0.026 Uiso 1 1 calc R U . . .
C5 C -0.3248(2) 0.8790(2) 0.17511(6) 0.0240(3) Uani 1 1 d . . . . .
H5A H -0.393559 0.828589 0.168344 0.029 Uiso 1 1 calc R U . . .
H5B H -0.373581 0.989559 0.158323 0.029 Uiso 1 1 calc R U . . .
C6 C -0.3366(2) 0.8983(2) 0.23476(6) 0.0260(4) Uani 1 1 d . . . . .
H6A H -0.264962 0.945407 0.241730 0.031 Uiso 1 1 calc R U . . .
H6B H -0.453125 0.977411 0.247353 0.031 Uiso 1 1 calc R U . . .
C7 C -0.2849(2) 0.7395(2) 0.26635(6) 0.0259(4) Uani 1 1 d . . . . .
H7A H -0.166427 0.662437 0.255070 0.031 Uiso 1 1 calc R U . . .
H7B H -0.352381 0.689385 0.257936 0.031 Uiso 1 1 calc R U . . .
C8 C -0.3050(2) 0.76001(19) 0.32601(6) 0.0229(3) Uani 1 1 d . . . . .
H8A H -0.250289 0.823337 0.334297 0.027 Uiso 1 1 calc R U . . .
H8B H -0.425290 0.823657 0.338283 0.027 Uiso 1 1 calc R U . . .
C9 C -0.2300(2) 0.59627(19) 0.35575(6) 0.0231(3) Uani 1 1 d . . . . .
H9A H -0.112761 0.528965 0.340801 0.028 Uiso 1 1 calc R U . . .
H9B H -0.291701 0.537712 0.349649 0.028 Uiso 1 1 calc R U . . .
C10 C -0.2330(2) 0.60929(19) 0.41507(6) 0.0227(3) Uani 1 1 d . . . . .
H10A H -0.350609 0.665500 0.430747 0.027 Uiso 1 1 calc R U . . .
H10B H -0.182265 0.678181 0.421320 0.027 Uiso 1 1 calc R U . . .
C11 C -0.14024(19) 0.44342(19) 0.44341(6) 0.0221(3) Uani 1 1 d . . . . .
H11A H -0.163927 0.460352 0.482037 0.027 Uiso 1 1 calc R U . . .
H11B H -0.183483 0.370537 0.434443 0.027 Uiso 1 1 calc R U . . .
C12 C 0.04830(19) 0.35883(19) 0.42893(6) 0.0229(3) Uani 1 1 d . . . . .
H12A H 0.090117 0.433484 0.437305 0.027 Uiso 1 1 calc R U . . .
H12B H 0.070858 0.341949 0.390292 0.027 Uiso 1 1 calc R U . . .
C13 C 0.36282(19) 0.14830(18) 0.07343(6) 0.0206(3) Uani 1 1 d . . . . .
H13A H 0.485199 0.075536 0.069303 0.025 Uiso 1 1 calc R U . . .
H13B H 0.327552 0.168274 0.111638 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2791(2) 0.05931(19) 0.05335(6) 0.0224(3) Uani 1 1 d . . . . .
H14A H 0.314823 0.038027 0.015217 0.027 Uiso 1 1 calc R U . . .
H14B H 0.156594 0.131555 0.057405 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3201(2) -0.10351(19) 0.08239(6) 0.0221(3) Uani 1 1 d . . . . .
H15A H 0.280235 -0.163941 0.063124 0.027 Uiso 1 1 calc R U . . .
H15B H 0.442952 -0.170554 0.081686 0.027 Uiso 1 1 calc R U . . .
C16 C 0.24361(19) -0.08492(19) 0.13953(6) 0.0219(3) Uani 1 1 d . . . . .
H16A H 0.281344 -0.022142 0.158577 0.026 Uiso 1 1 calc R U . . .
H16B H 0.120638 -0.020136 0.140172 0.026 Uiso 1 1 calc R U . . .
C17 C 0.28764(19) -0.24666(19) 0.16879(6) 0.0218(3) Uani 1 1 d . . . . .
H17A H 0.410654 -0.313140 0.167391 0.026 Uiso 1 1 calc R U . . .
H17B H 0.246498 -0.308099 0.150593 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2138(2) -0.22452(19) 0.22641(6) 0.0230(3) Uani 1 1 d . . . . .
H18A H 0.253063 -0.160829 0.244273 0.028 Uiso 1 1 calc R U . . .
H18B H 0.090667 -0.159535 0.227640 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2588(2) -0.38444(19) 0.25673(6) 0.0251(4) Uani 1 1 d . . . . .
H19A H 0.381848 -0.449043 0.255732 0.030 Uiso 1 1 calc R U . . .
H19B H 0.220266 -0.448516 0.238704 0.030 Uiso 1 1 calc R U . . .
C20 C 0.1836(2) -0.3623(2) 0.31445(6) 0.0240(3) Uani 1 1 d . . . . .
H20A H 0.060325 -0.304018 0.315384 0.029 Uiso 1 1 calc R U . . .
H20B H 0.217395 -0.471872 0.331028 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2356(2) -0.2672(2) 0.34712(6) 0.0231(3) Uani 1 1 d . . . . .
H21A H 0.359030 -0.320159 0.343934 0.028 Uiso 1 1 calc R U . . .
H21B H 0.193490 -0.154293 0.332414 0.028 Uiso 1 1 calc R U . . .
C22 C 0.1711(2) -0.2581(2) 0.40531(6) 0.0238(3) Uani 1 1 d . . . . .
H22A H 0.219434 -0.370689 0.420517 0.029 Uiso 1 1 calc R U . . .
H22B H 0.048349 -0.212355 0.408292 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2122(2) -0.15352(19) 0.43785(6) 0.0236(3) Uani 1 1 d . . . . .
H23A H 0.185690 -0.170724 0.475815 0.028 Uiso 1 1 calc R U . . .
H23B H 0.333592 -0.191148 0.431704 0.028 Uiso 1 1 calc R U . . .
C24 C 0.11723(19) 0.02966(19) 0.42466(6) 0.0213(3) Uani 1 1 d . . . . .
H24A H -0.004016 0.067442 0.431608 0.026 Uiso 1 1 calc R U . . .
H24B H 0.141516 0.046146 0.386476 0.026 Uiso 1 1 calc R U . . .
C25 C 0.44355(19) 0.40076(19) 0.07619(6) 0.0198(3) Uani 1 1 d . . . . .
H25A H 0.404275 0.519986 0.071791 0.024 Uiso 1 1 calc R U . . .
H25B H 0.425446 0.378061 0.114268 0.024 Uiso 1 1 calc R U . . .
C26 C 0.63060(19) 0.30811(19) 0.05860(6) 0.0219(3) Uani 1 1 d . . . . .
H26A H 0.649655 0.333875 0.020868 0.026 Uiso 1 1 calc R U . . .
H26B H 0.669716 0.188718 0.061916 0.026 Uiso 1 1 calc R U . . .
C27 C 0.73373(19) 0.3508(2) 0.09078(6) 0.0221(3) Uani 1 1 d . . . . .
H27A H 0.848079 0.306806 0.072575 0.026 Uiso 1 1 calc R U . . .
H27B H 0.684042 0.471728 0.091448 0.026 Uiso 1 1 calc R U . . .
C28 C 0.74551(19) 0.28544(19) 0.14739(6) 0.0210(3) Uani 1 1 d . . . . .
H28A H 0.798989 0.164208 0.146943 0.025 Uiso 1 1 calc R U . . .
H28B H 0.631342 0.326765 0.165533 0.025 Uiso 1 1 calc R U . . .
C29 C 0.8447(2) 0.3349(2) 0.17870(6) 0.0226(3) Uani 1 1 d . . . . .
H29A H 0.781712 0.455111 0.183650 0.027 Uiso 1 1 calc R U . . .
H29B H 0.951921 0.309363 0.157601 0.027 Uiso 1 1 calc R U . . .
C30 C 0.88169(19) 0.2508(2) 0.23289(6) 0.0230(3) Uani 1 1 d . . . . .
H30A H 0.950177 0.130907 0.227848 0.028 Uiso 1 1 calc R U . . .
H30B H 0.948897 0.287995 0.249595 0.028 Uiso 1 1 calc R U . . .
C31 C 0.72726(19) 0.28373(19) 0.27028(6) 0.0201(3) Uani 1 1 d . . . . .
H31A H 0.658359 0.249739 0.253065 0.024 Uiso 1 1 calc R U . . .
H31B H 0.660548 0.403365 0.276124 0.024 Uiso 1 1 calc R U . . .
C32 C 0.76313(19) 0.19632(19) 0.32376(6) 0.0207(3) Uani 1 1 d . . . . .
H32A H 0.830175 0.231070 0.341659 0.025 Uiso 1 1 calc R U . . .
H32B H 0.829526 0.076422 0.318403 0.025 Uiso 1 1 calc R U . . .
C33 C 0.60245(19) 0.2343(2) 0.35876(6) 0.0242(4) Uani 1 1 d . . . . .
H33A H 0.535405 0.354733 0.362742 0.029 Uiso 1 1 calc R U . . .
H33B H 0.537170 0.197985 0.340594 0.029 Uiso 1 1 calc R U . . .
C34 C 0.62680(19) 0.1549(2) 0.41343(6) 0.0214(3) Uani 1 1 d . . . . .
H34A H 0.688161 0.194245 0.432316 0.026 Uiso 1 1 calc R U . . .
H34B H 0.696479 0.034638 0.409697 0.026 Uiso 1 1 calc R U . . .
C35 C 0.46277(19) 0.1914(2) 0.44671(6) 0.0217(3) Uani 1 1 d . . . . .
H35A H 0.485654 0.156787 0.483748 0.026 Uiso 1 1 calc R U . . .
H35B H 0.386448 0.311219 0.446252 0.026 Uiso 1 1 calc R U . . .
C36 C 0.37669(19) 0.10422(19) 0.42686(6) 0.0206(3) Uani 1 1 d . . . . .
H36A H 0.449692 -0.015740 0.430175 0.025 Uiso 1 1 calc R U . . .
H36B H 0.363675 0.131098 0.388882 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.8535(15) . ?
P1 C13 1.8544(15) . ?
P1 C25 1.8526(15) . ?
P2 C12 1.8541(16) . ?
P2 C24 1.8530(15) . ?
P2 C36 1.8543(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.532(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.524(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.530(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.533(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.525(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.530(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.517(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.531(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.522(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.529(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.527(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.528(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.531(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.526(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.530(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.519(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.524(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.519(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.531(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.526(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C13 98.67(7) . . ?
C25 P1 C1 98.68(7) . . ?
C25 P1 C13 98.02(7) . . ?
C12 P2 C36 97.65(7) . . ?
C24 P2 C12 99.21(7) . . ?
C24 P2 C36 98.11(7) . . ?
P1 C1 H1A 108.6 . . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 P1 114.74(10) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 C3 113.68(12) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 114.93(13) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 112.77(13) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
C4 C5 C6 115.06(13) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.22(13) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 C8 114.22(13) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.50(13) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C8 C9 C10 114.69(13) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C9 C10 C11 113.90(13) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.22(13) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
P2 C12 H12A 108.4 . . ?
P2 C12 H12B 108.4 . . ?
C11 C12 P2 115.55(11) . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
P1 C13 H13A 108.6 . . ?
P1 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 P1 114.68(11) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C13 C14 C15 113.23(13) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.11(13) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 C15 114.16(13) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C18 113.05(13) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.01(13) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C18 C19 C20 114.03(13) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.09(13) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.36(13) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 C23 113.96(13) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.40(13) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
P2 C24 H24A 108.7 . . ?
P2 C24 H24B 108.7 . . ?
C23 C24 P2 114.24(11) . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
P1 C25 H25A 108.7 . . ?
P1 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 P1 114.16(10) . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C25 C26 C27 113.01(12) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C26 114.70(12) . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C27 C28 C29 113.17(12) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C28 C29 C30 114.66(12) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.35(13) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C30 C31 C32 114.64(13) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C31 C32 C33 111.51(13) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 C32 114.99(13) . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.42(13) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 112.75(13) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
P2 C36 H36A 108.7 . . ?
P2 C36 H36B 108.7 . . ?
C35 C36 P2 114.28(11) . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 177.62(10) . . . . ?
P1 C13 C14 C15 -179.73(10) . . . . ?
P1 C25 C26 C27 -178.07(10) . . . . ?
C1 P1 C13 C14 80.58(12) . . . . ?
C1 P1 C25 C26 177.51(11) . . . . ?
C1 C2 C3 C4 66.78(18) . . . . ?
C2 C3 C4 C5 -179.44(13) . . . . ?
C3 C4 C5 C6 -179.05(13) . . . . ?
C4 C5 C6 C7 -65.12(19) . . . . ?
C5 C6 C7 C8 -177.05(14) . . . . ?
C6 C7 C8 C9 -172.15(14) . . . . ?
C7 C8 C9 C10 174.88(13) . . . . ?
C8 C9 C10 C11 -173.72(13) . . . . ?
C9 C10 C11 C12 68.20(17) . . . . ?
C10 C11 C12 P2 179.28(11) . . . . ?
C12 P2 C24 C23 173.76(11) . . . . ?
C12 P2 C36 C35 78.60(12) . . . . ?
C13 P1 C1 C2 176.24(11) . . . . ?
C13 P1 C25 C26 77.41(12) . . . . ?
C13 C14 C15 C16 69.16(17) . . . . ?
C14 C15 C16 C17 -178.65(13) . . . . ?
C15 C16 C17 C18 178.22(13) . . . . ?
C16 C17 C18 C19 -178.90(13) . . . . ?
C17 C18 C19 C20 -179.56(13) . . . . ?
C18 C19 C20 C21 -59.38(19) . . . . ?
C19 C20 C21 C22 -175.39(13) . . . . ?
C20 C21 C22 C23 -176.12(13) . . . . ?
C21 C22 C23 C24 69.27(18) . . . . ?
C22 C23 C24 P2 -178.58(11) . . . . ?
C24 P2 C12 C11 75.18(13) . . . . ?
C24 P2 C36 C35 179.10(11) . . . . ?
C25 P1 C1 C2 76.69(12) . . . . ?
C25 P1 C13 C14 -179.31(11) . . . . ?
C25 C26 C27 C28 70.81(17) . . . . ?
C26 C27 C28 C29 -178.23(13) . . . . ?
C27 C28 C29 C30 -171.25(13) . . . . ?
C28 C29 C30 C31 -60.06(18) . . . . ?
C29 C30 C31 C32 178.28(13) . . . . ?
C30 C31 C32 C33 -179.55(13) . . . . ?
C31 C32 C33 C34 -178.71(13) . . . . ?
C32 C33 C34 C35 -178.10(13) . . . . ?
C33 C34 C35 C36 70.67(17) . . . . ?
C34 C35 C36 P2 -175.07(10) . . . . ?
C36 P2 C12 C11 174.73(12) . . . . ?
C36 P2 C24 C23 74.59(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT049_sz0326              
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9912 Check 
RESPONSE: Verified. It is a cage structure with no atoms occupying 
the cage.
;
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_jgmsa
_database_code_depnum_ccdc_archive 'CCDC 2190438'
loop_
_audit_author_name
_audit_author_address
'Joseph H. Reibenspies'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_vrf_RINTA01_jgmsa               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Very small weakly diffracting crystal.
;
_vrf_THETM01_jgmsa               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector. Under 
these experimental conditions the maximum angle that can be 
collected is 120 degrees two-theta.
;
_vrf_PLAT029_jgmsa               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Why?  
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector. Under 
these experimental conditions the maximum angle that can be 
collected is 120 degrees two-theta.
;
_vrf_PLAT049_jgmsa               
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9900 Check 
RESPONSE: density is consitent with the structure.
;


_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H84 P2'
_chemical_formula_sum            'C42 H84 P2'
_chemical_formula_weight         651.03
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   9.1903(19)
_cell_length_b                   9.1903(19)
_cell_length_c                   89.58(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6552(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    518
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      54.49
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.6007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0982 before and 0.0566 after correction. The Ratio of minimum to maximum transmission is 0.7989. The λ/2 correction factor is 0.0000.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2152
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       100
_diffrn_reflns_limit_l_min       -99
_diffrn_reflns_number            14394
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        59.996
_diffrn_reflns_theta_max         59.996
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_temperature      110.15
_diffrn_detector                 'MWPC area detector'
_diffrn_detector_area_resol_mean 4
_diffrn_detector_type            'Bruker GADDS MWPC detector'
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker GADDS MWPC area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_collimation    0.5mm
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             1.6
_diffrn_source_target            Cu
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                717
_reflns_number_total             1047
_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       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      0.959
_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)+(0.0181P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B)
;
_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
P1 P -0.333333 0.333333 0.01106(2) 0.0294(3) Uani 1 3 d S T P . .
C1 C -0.13619(19) 0.3937(2) 0.02096(2) 0.0298(5) Uani 1 1 d . . . . .
H1A H -0.058759 0.515260 0.019369 0.036 Uiso 1 1 calc R U . . .
H1B H -0.160520 0.376405 0.031790 0.036 Uiso 1 1 calc R U . . .
C2 C -0.0464(2) 0.2996(2) 0.01641(2) 0.0320(5) Uani 1 1 d . . . . .
H2A H -0.019688 0.318348 0.005631 0.038 Uiso 1 1 calc R U . . .
H2B H -0.123672 0.177798 0.017893 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1154(2) 0.3514(2) 0.02503(2) 0.0331(5) Uani 1 1 d . . . . .
H3A H 0.176582 0.301518 0.020078 0.040 Uiso 1 1 calc R U . . .
H3B H 0.187273 0.475070 0.024481 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0895(2) 0.2990(2) 0.04138(2) 0.0326(5) Uani 1 1 d . . . . .
H4A H 0.024594 0.345156 0.046259 0.039 Uiso 1 1 calc R U . . .
H4B H 0.021577 0.174941 0.041939 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2507(2) 0.3565(2) 0.04996(2) 0.0337(5) Uani 1 1 d . . . . .
H5A H 0.317842 0.480713 0.049572 0.040 Uiso 1 1 calc R U . . .
H5B H 0.316563 0.311883 0.045009 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2231(2) 0.3010(2) 0.06619(2) 0.0351(5) Uani 1 1 d . . . . .
H6A H 0.159819 0.176723 0.066526 0.042 Uiso 1 1 calc R U . . .
H6B H 0.152588 0.341332 0.070976 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3834(2) 0.3637(2) 0.07522(2) 0.0406(5) Uani 1 1 d . . . . .
H7A H 0.445395 0.488076 0.075134 0.049 Uiso 1 1 calc R U . . .
H7B H 0.455234 0.325661 0.070337 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.8363(16) . ?
P1 C1 1.8364(16) 2_565 ?
P1 C1 1.8364(16) 3_455 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5193(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.525(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.510(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.519(2) . ?
C7 C7 1.532(3) 18_554 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C1 98.63(7) . 3_455 ?
C1 P1 C1 98.62(7) 3_455 2_565 ?
C1 P1 C1 98.63(7) . 2_565 ?
P1 C1 H1A 108.4 . . ?
P1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 P1 115.66(11) . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 C3 114.13(13) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.47(14) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.05(13) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.53(13) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C5 C6 C7 114.49(14) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 C7 113.68(13) . 18_554 ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C7 C7 H7A 108.8 18_554 . ?
C7 C7 H7B 108.8 18_554 . ?
H7A C7 H7B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 -179.17(11) . . . . ?
C1 P1 C1 C2 177.32(11) 2_565 . . . ?
C1 P1 C1 C2 77.16(16) 3_455 . . . ?
C1 C2 C3 C4 69.47(19) . . . . ?
C2 C3 C4 C5 -177.79(13) . . . . ?
C3 C4 C5 C6 -179.06(13) . . . . ?
C4 C5 C6 C7 -177.54(14) . . . . ?
C5 C6 C7 C7 -178.63(17) . . . 18_554 ?

_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_hjsk18c
_database_code_depnum_ccdc_archive 'CCDC 2190439'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2016-08-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H108 P2'
_chemical_formula_sum            'C54 H108 P2'
_chemical_formula_weight         819.34
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   45.099(2)
_cell_length_b                   12.6445(7)
_cell_length_c                   9.3990(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.694(2)
_cell_angle_gamma                90
_cell_volume                     5323.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      40.397
_cell_measurement_theta_min      3.632
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.8551.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            46796
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        65.273
_diffrn_reflns_theta_max         65.273
_diffrn_reflns_theta_min         3.632
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3684
_reflns_number_total             4543
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     1693
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.430
_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)+(0.0661P)²+6.3824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C10-C11 \\sim C11-C12 \\sim C12-C13 \\sim C13-C14 \\sim C14-C15 \\sim C15-C16
\\sim C16-C17 \\sim C17-C18
 \\sim C18-C19 \\sim C19-C20 \\sim C20-C21 \\sim C21-C22 \\sim C22-C23 \\sim
C23-C24 \\sim C24-C25 \\sim C25-
 C26 \\sim C26-C27 \\sim C10-C11A \\sim C11A-C12A \\sim C12A-C13A \\sim
C13A-C14A \\sim C14A-C15A ~
 C15A-C16A \\sim C16A-C17A \\sim C17A-C18A \\sim C18A-C19A \\sim C19A-C20A
\\sim C20A-C21A \\sim C21A-
 C22A \\sim C22A-C23A \\sim C23A-C24A \\sim C24A-C25A \\sim C25A-C26A \\sim
C26A-C27
 with sigma of 0.01
 C10-C12 \\sim C11-C13 \\sim C12-C14 \\sim C13-C15 \\sim C14-C16 \\sim C15-C17
\\sim C16-C18 \\sim C17-C19
 \\sim C18-C20 \\sim C19-C21 \\sim C20-C22 \\sim C21-C23 \\sim C22-C24 \\sim
C23-C25 \\sim C24-C26 \\sim C25-
 C27 \\sim C10-C12A \\sim C11A-C13A \\sim C12A-C14A \\sim C13A-C15A \\sim
C14A-C16A \\sim C15A-C17A ~
 C16A-C18A \\sim C17A-C19A \\sim C18A-C20A \\sim C19A-C21A \\sim C20A-C22A
\\sim C21A-C23A \\sim C22A-
 C24A \\sim C23A-C25A \\sim C24A-C26A \\sim C25A-C27
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim
C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim
C25A \\sim C26A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C11) = Uanis(C11A)
4. Rigid body (RIGU) restrains
 C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25,
 C26, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A,
 C23A, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H10C)=Sof(H10D)=Sof(H27C)=Sof(H27D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=
 Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=
 Sof(H16D)=Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=
 Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=
 Sof(H23D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(H27A)=Sof(H27B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C10(H10C,H10D),
 C27(H27A,H27B), C27(H27C,H27D), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
  C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C11A(H11C,
 H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D),
 C16A(H16C,H16D), C17A(H17C,H17D), C18A(H18C,H18D), C19A(H19C,H19D), C20A(H20C,
 H20D), C21A(H21C,H21D), C22A(H22C,H22D), C23A(H23C,H23D), C24A(H24C,H24D),
 C25A(H25C,H25D), C26A(H26C,H26D)
;
_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
P1 P 0.29973(2) 0.77393(5) 0.07680(7) 0.0435(2) Uani 1 1 d . . . . .
C1 C 0.29874(5) 0.63206(18) 0.0292(2) 0.0411(5) Uani 1 1 d . . . . .
H1A H 0.2786 0.6165 -0.0204 0.049 Uiso 1 1 calc R . . . .
H1B H 0.3131 0.6209 -0.0414 0.049 Uiso 1 1 calc R . . . .
C2 C 0.30546(4) 0.55001(16) 0.1476(2) 0.0357(5) Uani 1 1 d . . . . .
H2A H 0.3214 0.5776 0.2193 0.043 Uiso 1 1 calc R . . . .
H2B H 0.2874 0.5395 0.1962 0.043 Uiso 1 1 calc R . . . .
C3 C 0.31528(5) 0.44366(18) 0.0929(2) 0.0413(5) Uani 1 1 d . . . . .
H3A H 0.3150 0.3908 0.1705 0.050 Uiso 1 1 calc R . . . .
H3B H 0.3005 0.4209 0.0125 0.050 Uiso 1 1 calc R . . . .
C4 C 0.34613(5) 0.4434(2) 0.0425(2) 0.0440(5) Uani 1 1 d . . . . .
H4A H 0.3470 0.5010 -0.0282 0.053 Uiso 1 1 calc R . . . .
H4B H 0.3489 0.3757 -0.0073 0.053 Uiso 1 1 calc R . . . .
C5 C 0.37185(5) 0.4573(2) 0.1612(2) 0.0451(6) Uani 1 1 d . . . . .
H5A H 0.3719 0.3975 0.2290 0.054 Uiso 1 1 calc R . . . .
H5B H 0.3687 0.5232 0.2145 0.054 Uiso 1 1 calc R . . . .
C6 C 0.40207(5) 0.4627(2) 0.1041(2) 0.0480(6) Uani 1 1 d . . . . .
H6A H 0.4022 0.5241 0.0389 0.058 Uiso 1 1 calc R . . . .
H6B H 0.4047 0.3981 0.0473 0.058 Uiso 1 1 calc R . . . .
C7 C 0.42839(5) 0.4724(2) 0.2207(2) 0.0463(6) Uani 1 1 d . . . . .
H7A H 0.4260 0.5376 0.2765 0.056 Uiso 1 1 calc R . . . .
H7B H 0.4281 0.4116 0.2868 0.056 Uiso 1 1 calc R . . . .
C8 C 0.45847(5) 0.4760(2) 0.1627(2) 0.0476(6) Uani 1 1 d . . . . .
H8A H 0.4605 0.4121 0.1038 0.057 Uiso 1 1 calc R . . . .
H8B H 0.4590 0.5383 0.0993 0.057 Uiso 1 1 calc R . . . .
C9 C 0.48487(5) 0.4817(2) 0.2788(2) 0.0453(6) Uani 1 1 d . . . . .
H9A H 0.4840 0.4206 0.3440 0.054 Uiso 1 1 calc R . . . .
H9B H 0.4831 0.5469 0.3356 0.054 Uiso 1 1 calc R . . . .
C10 C 0.27864(5) 0.77634(18) 0.2320(3) 0.0491(6) Uani 1 1 d D . . . .
H10A H 0.2584 0.7472 0.2057 0.059 Uiso 0.767(3) 1 calc R . P A 1
H10B H 0.2889 0.7330 0.3106 0.059 Uiso 0.767(3) 1 calc R . P A 1
H10C H 0.2616 0.7281 0.2063 0.059 Uiso 0.233(3) 1 calc R . P A 2
H10D H 0.2917 0.7401 0.3091 0.059 Uiso 0.233(3) 1 calc R . P A 2
C27 C 0.66173(4) 0.78487(18) 0.3325(3) 0.0453(6) Uani 1 1 d D . . . .
H27A H 0.6593 0.8547 0.2849 0.054 Uiso 0.767(3) 1 calc R . P A 1
H27B H 0.6586 0.7299 0.2573 0.054 Uiso 0.767(3) 1 calc R . P A 1
H27C H 0.6609 0.8457 0.2658 0.054 Uiso 0.233(3) 1 calc R . P A 2
H27D H 0.6572 0.7204 0.2743 0.054 Uiso 0.233(3) 1 calc R . P A 2
C11 C 0.27667(6) 0.8938(2) 0.2808(3) 0.0441(8) Uani 0.767(3) 1 d D U P A 1
H11A H 0.2965 0.9270 0.2800 0.053 Uiso 0.767(3) 1 calc R . P A 1
H11B H 0.2625 0.9317 0.2103 0.053 Uiso 0.767(3) 1 calc R . P A 1
C12 C 0.26673(6) 0.9081(2) 0.4293(3) 0.0471(8) Uani 0.767(3) 1 d D U P A 1
H12A H 0.2646 0.9847 0.4472 0.056 Uiso 0.767(3) 1 calc R . P A 1
H12B H 0.2468 0.8754 0.4297 0.056 Uiso 0.767(3) 1 calc R . P A 1
C13 C 0.28744(6) 0.8617(3) 0.5505(3) 0.0416(9) Uani 0.767(3) 1 d D U P A 1
H13A H 0.2876 0.7838 0.5398 0.050 Uiso 0.767(3) 1 calc R . P A 1
H13B H 0.2795 0.8780 0.6420 0.050 Uiso 0.767(3) 1 calc R . P A 1
C14 C 0.31981(5) 0.9030(2) 0.5584(3) 0.0428(7) Uani 0.767(3) 1 d D U P A 1
H14A H 0.3286 0.8792 0.4722 0.051 Uiso 0.767(3) 1 calc R . P A 1
H14B H 0.3196 0.9812 0.5581 0.051 Uiso 0.767(3) 1 calc R . P A 1
C15 C 0.33906(6) 0.8649(3) 0.6899(4) 0.0503(9) Uani 0.767(3) 1 d D U P A 1
H15A H 0.3390 0.7866 0.6897 0.060 Uiso 0.767(3) 1 calc R . P A 1
H15B H 0.3300 0.8884 0.7754 0.060 Uiso 0.767(3) 1 calc R . P A 1
C16 C 0.37134(5) 0.9028(3) 0.7041(4) 0.0514(8) Uani 0.767(3) 1 d D U P A 1
H16A H 0.3714 0.9810 0.7095 0.062 Uiso 0.767(3) 1 calc R . P A 1
H16B H 0.3817 0.8759 0.7957 0.062 Uiso 0.767(3) 1 calc R . P A 1
C17 C 0.38916(7) 0.8695(4) 0.5836(6) 0.0518(12) Uani 0.767(3) 1 d D U P A 1
H17A H 0.3836 0.9152 0.4992 0.062 Uiso 0.767(3) 1 calc R . P A 1
H17B H 0.3840 0.7957 0.5557 0.062 Uiso 0.767(3) 1 calc R . P A 1
C18 C 0.42270(6) 0.8771(4) 0.6270(4) 0.0552(9) Uani 0.767(3) 1 d D U P A 1
H18A H 0.4282 0.8278 0.7076 0.066 Uiso 0.767(3) 1 calc R . P A 1
H18B H 0.4274 0.9496 0.6626 0.066 Uiso 0.767(3) 1 calc R . P A 1
C19 C 0.44220(7) 0.8526(4) 0.5092(5) 0.0555(13) Uani 0.767(3) 1 d D U P A 1
H19A H 0.4364 0.7830 0.4664 0.067 Uiso 0.767(3) 1 calc R . P A 1
H19B H 0.4387 0.9067 0.4329 0.067 Uiso 0.767(3) 1 calc R . P A 1
C20 C 0.47533(7) 0.8506(4) 0.5646(5) 0.0597(11) Uani 0.767(3) 1 d D U P A 1
H20A H 0.4808 0.9196 0.6101 0.072 Uiso 0.767(3) 1 calc R . P A 1
H20B H 0.4787 0.7956 0.6396 0.072 Uiso 0.767(3) 1 calc R . P A 1
C21 C 0.49598(7) 0.8291(4) 0.4510(5) 0.0602(14) Uani 0.767(3) 1 d D U P A 1
H21A H 0.4931 0.8851 0.3770 0.072 Uiso 0.767(3) 1 calc R . P A 1
H21B H 0.4904 0.7607 0.4041 0.072 Uiso 0.767(3) 1 calc R . P A 1
C22 C 0.52884(7) 0.8256(4) 0.5118(5) 0.0623(12) Uani 0.767(3) 1 d D U P A 1
H22A H 0.5317 0.7685 0.5841 0.075 Uiso 0.767(3) 1 calc R . P A 1
H22B H 0.5341 0.8933 0.5614 0.075 Uiso 0.767(3) 1 calc R . P A 1
C23 C 0.55034(7) 0.8071(4) 0.3997(5) 0.0597(15) Uani 0.767(3) 1 d D U P A 1
H23A H 0.5453 0.7393 0.3500 0.072 Uiso 0.767(3) 1 calc R . P A 1
H23B H 0.5478 0.8644 0.3275 0.072 Uiso 0.767(3) 1 calc R . P A 1
C24 C 0.58279(7) 0.8041(4) 0.4667(5) 0.0612(11) Uani 0.767(3) 1 d D U P A 1
H24A H 0.5868 0.8697 0.5234 0.073 Uiso 0.767(3) 1 calc R . P A 1
H24B H 0.5850 0.7441 0.5348 0.073 Uiso 0.767(3) 1 calc R . P A 1
C25 C 0.60636(8) 0.7940(7) 0.3690(6) 0.0583(15) Uani 0.767(3) 1 d D U P A 1
H25A H 0.6065 0.8602 0.3128 0.070 Uiso 0.767(3) 1 calc R . P A 1
H25B H 0.6004 0.7363 0.3004 0.070 Uiso 0.767(3) 1 calc R . P A 1
C26 C 0.63793(9) 0.7726(7) 0.4342(7) 0.072(3) Uani 0.767(3) 1 d D U P A 1
H26A H 0.6389 0.6996 0.4725 0.086 Uiso 0.767(3) 1 calc R . P A 1
H26B H 0.6428 0.8213 0.5161 0.086 Uiso 0.767(3) 1 calc R . P A 1
C11A C 0.26584(18) 0.8678(7) 0.3036(9) 0.0441(8) Uani 0.233(3) 1 d D U P A 2
H11C H 0.2472 0.8459 0.3416 0.053 Uiso 0.233(3) 1 calc R . P A 2
H11D H 0.2608 0.9251 0.2330 0.053 Uiso 0.233(3) 1 calc R . P A 2
C12A C 0.2881(2) 0.9088(6) 0.4260(7) 0.047(2) Uani 0.233(3) 1 d D U P A 2
H12C H 0.2795 0.9711 0.4698 0.056 Uiso 0.233(3) 1 calc R . P A 2
H12D H 0.3065 0.9320 0.3869 0.056 Uiso 0.233(3) 1 calc R . P A 2
C13A C 0.2962(2) 0.8252(7) 0.5415(9) 0.046(3) Uani 0.233(3) 1 d D U P A 2
H13C H 0.2777 0.7899 0.5642 0.055 Uiso 0.233(3) 1 calc R . P A 2
H13D H 0.3091 0.7709 0.5041 0.055 Uiso 0.233(3) 1 calc R . P A 2
C14A C 0.31231(14) 0.8723(7) 0.6775(7) 0.047(2) Uani 0.233(3) 1 d D U P A 2
H14C H 0.3159 0.8157 0.7501 0.057 Uiso 0.233(3) 1 calc R . P A 2
H14D H 0.2992 0.9256 0.7152 0.057 Uiso 0.233(3) 1 calc R . P A 2
C15A C 0.34190(14) 0.9243(7) 0.6579(12) 0.047(2) Uani 0.233(3) 1 d D U P A 2
H15C H 0.3386 0.9762 0.5788 0.056 Uiso 0.233(3) 1 calc R . P A 2
H15D H 0.3490 0.9638 0.7463 0.056 Uiso 0.233(3) 1 calc R . P A 2
C16A C 0.36610(14) 0.8482(7) 0.6254(12) 0.044(2) Uani 0.233(3) 1 d D U P A 2
H16C H 0.3584 0.8048 0.5415 0.053 Uiso 0.233(3) 1 calc R . P A 2
H16D H 0.3705 0.7998 0.7080 0.053 Uiso 0.233(3) 1 calc R . P A 2
C17A C 0.3950(2) 0.9003(8) 0.595(2) 0.047(3) Uani 0.233(3) 1 d D U P A 2
H17C H 0.3911 0.9417 0.5052 0.056 Uiso 0.233(3) 1 calc R . P A 2
H17D H 0.4014 0.9505 0.6733 0.056 Uiso 0.233(3) 1 calc R . P A 2
C18A C 0.42038(15) 0.8243(7) 0.5799(14) 0.048(3) Uani 0.233(3) 1 d D U P A 2
H18C H 0.4139 0.7736 0.5022 0.057 Uiso 0.233(3) 1 calc R . P A 2
H18D H 0.4245 0.7835 0.6699 0.057 Uiso 0.233(3) 1 calc R . P A 2
C19A C 0.44914(18) 0.8767(9) 0.548(2) 0.052(3) Uani 0.233(3) 1 d D U P A 2
H19C H 0.4450 0.9180 0.4581 0.063 Uiso 0.233(3) 1 calc R . P A 2
H19D H 0.4556 0.9271 0.6258 0.063 Uiso 0.233(3) 1 calc R . P A 2
C20A C 0.47448(17) 0.8009(8) 0.5317(18) 0.056(3) Uani 0.233(3) 1 d D U P A 2
H20C H 0.4676 0.7482 0.4572 0.068 Uiso 0.233(3) 1 calc R . P A 2
H20D H 0.4794 0.7624 0.6231 0.068 Uiso 0.233(3) 1 calc R . P A 2
C21A C 0.50266(18) 0.8531(9) 0.4918(19) 0.055(3) Uani 0.233(3) 1 d D U P A 2
H21C H 0.4980 0.8889 0.3982 0.066 Uiso 0.233(3) 1 calc R . P A 2
H21D H 0.5091 0.9079 0.5640 0.066 Uiso 0.233(3) 1 calc R . P A 2
C22A C 0.52832(17) 0.7768(9) 0.4821(18) 0.057(3) Uani 0.233(3) 1 d D U P A 2
H22C H 0.5335 0.7432 0.5768 0.069 Uiso 0.233(3) 1 calc R . P A 2
H22D H 0.5216 0.7203 0.4128 0.069 Uiso 0.233(3) 1 calc R . P A 2
C23A C 0.5561(2) 0.8279(10) 0.437(2) 0.058(4) Uani 0.233(3) 1 d D U P A 2
H23C H 0.5614 0.8900 0.4986 0.070 Uiso 0.233(3) 1 calc R . P A 2
H23D H 0.5515 0.8539 0.3370 0.070 Uiso 0.233(3) 1 calc R . P A 2
C24A C 0.58284(17) 0.7541(10) 0.4441(18) 0.058(3) Uani 0.233(3) 1 d D U P A 2
H24C H 0.5921 0.7497 0.5447 0.070 Uiso 0.233(3) 1 calc R . P A 2
H24D H 0.5758 0.6824 0.4141 0.070 Uiso 0.233(3) 1 calc R . P A 2
C25A C 0.60624(17) 0.789(2) 0.3507(18) 0.059(4) Uani 0.233(3) 1 d D U P A 2
H25C H 0.6003 0.8586 0.3076 0.071 Uiso 0.233(3) 1 calc R . P A 2
H25D H 0.6068 0.7378 0.2717 0.071 Uiso 0.233(3) 1 calc R . P A 2
C26A C 0.6375(2) 0.7990(18) 0.4311(15) 0.037(3) Uani 0.233(3) 1 d D U P A 2
H26C H 0.6401 0.7449 0.5077 0.045 Uiso 0.233(3) 1 calc R . P A 2
H26D H 0.6397 0.8695 0.4770 0.045 Uiso 0.233(3) 1 calc R . P A 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
P1 C1 1.848(2) . ?
P1 C10 1.832(2) . ?
P1 C27 1.850(2) 2_655 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.521(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.520(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.520(3) . ?
C9 C9 1.525(4) 2_655 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.560(3) . ?
C10 C11A 1.488(6) . ?
C27 P1 1.850(2) 2_655 ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C26 1.526(4) . ?
C27 C26A 1.524(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.506(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.544(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.504(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.524(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.524(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.530(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.489(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.508(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.527(6) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.529(7) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.517(6) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.518(6) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.513(6) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.517(6) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.514(7) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.518(7) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.512(7) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.517(7) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.517(7) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.514(7) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.521(7) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.515(7) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.524(7) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C27 100.32(10) . 2_655 ?
C10 P1 C1 102.06(10) . . ?
C10 P1 C27 100.30(11) . 2_655 ?
P1 C1 H1A 107.5 . . ?
P1 C1 H1B 107.5 . . ?
H1A C1 H1B 107.0 . . ?
C2 C1 P1 119.09(15) . . ?
C2 C1 H1A 107.5 . . ?
C2 C1 H1B 107.5 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.28(17) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 114.79(18) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C3 C4 C5 114.67(17) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 C6 112.56(17) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C7 113.87(17) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.41(18) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.63(17) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 C9 113.8(2) . 2_655 ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C9 C9 H9A 108.8 2_655 . ?
C9 C9 H9B 108.8 2_655 . ?
H9A C9 H9B 107.7 . . ?
P1 C10 H10A 110.2 . . ?
P1 C10 H10B 110.2 . . ?
P1 C10 H10C 104.9 . . ?
P1 C10 H10D 104.9 . . ?
H10A C10 H10B 108.5 . . ?
H10C C10 H10D 105.8 . . ?
C11 C10 P1 107.63(17) . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C11A C10 P1 129.6(4) . . ?
C11A C10 H10C 104.9 . . ?
C11A C10 H10D 104.9 . . ?
P1 C27 H27A 108.9 2_655 . ?
P1 C27 H27B 108.9 2_655 . ?
P1 C27 H27C 108.4 2_655 . ?
P1 C27 H27D 108.4 2_655 . ?
H27A C27 H27B 107.7 . . ?
H27C C27 H27D 107.5 . . ?
C26 C27 P1 113.3(3) . 2_655 ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26A C27 P1 115.5(6) . 2_655 ?
C26A C27 H27C 108.4 . . ?
C26A C27 H27D 108.4 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.6(2) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.0(2) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.8(3) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.5(2) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C14 C15 C16 115.2(3) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C15 115.5(3) . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.2(4) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C17 C18 C19 115.6(3) . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.4(3) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C19 114.8(3) . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C20 C21 C22 113.0(4) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C21 C22 C23 114.4(4) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 112.0(4) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 107.8 . . ?
C23 C24 H24B 107.8 . . ?
H24A C24 H24B 107.2 . . ?
C25 C24 C23 117.8(4) . . ?
C25 C24 H24A 107.8 . . ?
C25 C24 H24B 107.8 . . ?
C24 C25 H25A 107.8 . . ?
C24 C25 H25B 107.8 . . ?
C24 C25 C26 118.2(4) . . ?
H25A C25 H25B 107.1 . . ?
C26 C25 H25A 107.8 . . ?
C26 C25 H25B 107.8 . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C25 C26 C27 115.3(4) . . ?
C25 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C10 C11A H11C 109.6 . . ?
C10 C11A H11D 109.6 . . ?
C10 C11A C12A 110.4(5) . . ?
H11C C11A H11D 108.1 . . ?
C12A C11A H11C 109.6 . . ?
C12A C11A H11D 109.6 . . ?
C11A C12A H12C 109.1 . . ?
C11A C12A H12D 109.1 . . ?
C11A C12A C13A 112.5(5) . . ?
H12C C12A H12D 107.8 . . ?
C13A C12A H12C 109.1 . . ?
C13A C12A H12D 109.1 . . ?
C12A C13A H13C 109.2 . . ?
C12A C13A H13D 109.2 . . ?
H13C C13A H13D 107.9 . . ?
C14A C13A C12A 112.2(6) . . ?
C14A C13A H13C 109.2 . . ?
C14A C13A H13D 109.2 . . ?
C13A C14A H14C 108.7 . . ?
C13A C14A H14D 108.7 . . ?
C13A C14A C15A 114.2(6) . . ?
H14C C14A H14D 107.6 . . ?
C15A C14A H14C 108.7 . . ?
C15A C14A H14D 108.7 . . ?
C14A C15A H15C 108.6 . . ?
C14A C15A H15D 108.6 . . ?
H15C C15A H15D 107.6 . . ?
C16A C15A C14A 114.5(6) . . ?
C16A C15A H15C 108.6 . . ?
C16A C15A H15D 108.6 . . ?
C15A C16A H16C 108.6 . . ?
C15A C16A H16D 108.6 . . ?
C15A C16A C17A 114.7(6) . . ?
H16C C16A H16D 107.6 . . ?
C17A C16A H16C 108.6 . . ?
C17A C16A H16D 108.6 . . ?
C16A C17A H17C 108.6 . . ?
C16A C17A H17D 108.6 . . ?
H17C C17A H17D 107.6 . . ?
C18A C17A C16A 114.7(7) . . ?
C18A C17A H17C 108.6 . . ?
C18A C17A H17D 108.6 . . ?
C17A C18A H18C 108.6 . . ?
C17A C18A H18D 108.6 . . ?
C17A C18A C19A 114.5(6) . . ?
H18C C18A H18D 107.6 . . ?
C19A C18A H18C 108.6 . . ?
C19A C18A H18D 108.6 . . ?
C18A C19A H19C 108.6 . . ?
C18A C19A H19D 108.6 . . ?
H19C C19A H19D 107.6 . . ?
C20A C19A C18A 114.6(7) . . ?
C20A C19A H19C 108.6 . . ?
C20A C19A H19D 108.6 . . ?
C19A C20A H20C 108.7 . . ?
C19A C20A H20D 108.7 . . ?
C19A C20A C21A 114.4(6) . . ?
H20C C20A H20D 107.6 . . ?
C21A C20A H20C 108.7 . . ?
C21A C20A H20D 108.7 . . ?
C20A C21A H21C 108.8 . . ?
C20A C21A H21D 108.8 . . ?
H21C C21A H21D 107.7 . . ?
C22A C21A C20A 113.9(7) . . ?
C22A C21A H21C 108.8 . . ?
C22A C21A H21D 108.8 . . ?
C21A C22A H22C 108.7 . . ?
C21A C22A H22D 108.7 . . ?
H22C C22A H22D 107.6 . . ?
C23A C22A C21A 114.0(7) . . ?
C23A C22A H22C 108.7 . . ?
C23A C22A H22D 108.7 . . ?
C22A C23A H23C 108.8 . . ?
C22A C23A H23D 108.8 . . ?
C22A C23A C24A 113.7(7) . . ?
H23C C23A H23D 107.7 . . ?
C24A C23A H23C 108.8 . . ?
C24A C23A H23D 108.8 . . ?
C23A C24A H24C 108.9 . . ?
C23A C24A H24D 108.9 . . ?
H24C C24A H24D 107.7 . . ?
C25A C24A C23A 113.3(7) . . ?
C25A C24A H24C 108.9 . . ?
C25A C24A H24D 108.9 . . ?
C24A C25A H25C 108.8 . . ?
C24A C25A H25D 108.8 . . ?
C24A C25A C26A 113.8(8) . . ?
H25C C25A H25D 107.7 . . ?
C26A C25A H25C 108.8 . . ?
C26A C25A H25D 108.8 . . ?
C27 C26A H26C 109.2 . . ?
C27 C26A H26D 109.2 . . ?
C25A C26A C27 112.1(7) . . ?
C25A C26A H26C 109.2 . . ?
C25A C26A H26D 109.2 . . ?
H26C C26A H26D 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 -158.42(15) . . . . ?
P1 C10 C11 C12 -165.6(2) . . . . ?
P1 C10 C11A C12A -92.1(7) . . . . ?
P1 C27 C26 C25 172.9(5) 2_655 . . . ?
P1 C27 C26A C25A -170.6(15) 2_655 . . . ?
C1 P1 C10 C11 -177.95(16) . . . . ?
C1 P1 C10 C11A -166.0(4) . . . . ?
C1 C2 C3 C4 70.3(2) . . . . ?
C2 C3 C4 C5 68.9(3) . . . . ?
C3 C4 C5 C6 -176.8(2) . . . . ?
C4 C5 C6 C7 -177.8(2) . . . . ?
C5 C6 C7 C8 179.1(2) . . . . ?
C6 C7 C8 C9 -177.9(2) . . . . ?
C7 C8 C9 C9 178.14(16) . . . 2_655 ?
C10 P1 C1 C2 -46.01(18) . . . . ?
C10 C11 C12 C13 62.9(3) . . . . ?
C10 C11A C12A C13A -60.8(10) . . . . ?
C27 P1 C1 C2 56.99(18) 2_655 . . . ?
C27 P1 C10 C11 79.05(18) 2_655 . . . ?
C27 P1 C10 C11A 91.0(4) 2_655 . . . ?
C11 C12 C13 C14 55.9(4) . . . . ?
C12 C13 C14 C15 173.4(3) . . . . ?
C13 C14 C15 C16 180.0(3) . . . . ?
C14 C15 C16 C17 -60.6(5) . . . . ?
C15 C16 C17 C18 -160.9(4) . . . . ?
C16 C17 C18 C19 -175.9(4) . . . . ?
C17 C18 C19 C20 -174.0(4) . . . . ?
C18 C19 C20 C21 -178.6(4) . . . . ?
C19 C20 C21 C22 -178.8(4) . . . . ?
C20 C21 C22 C23 -178.4(4) . . . . ?
C21 C22 C23 C24 -179.9(4) . . . . ?
C22 C23 C24 C25 -175.9(5) . . . . ?
C23 C24 C25 C26 -169.9(6) . . . . ?
C24 C25 C26 C27 -168.4(6) . . . . ?
C11A C12A C13A C14A -166.6(8) . . . . ?
C12A C13A C14A C15A -61.7(11) . . . . ?
C13A C14A C15A C16A -68.5(11) . . . . ?
C14A C15A C16A C17A 175.6(12) . . . . ?
C15A C16A C17A C18A 173.0(13) . . . . ?
C16A C17A C18A C19A 179.4(14) . . . . ?
C17A C18A C19A C20A -179.6(15) . . . . ?
C18A C19A C20A C21A 176.9(14) . . . . ?
C19A C20A C21A C22A 177.6(14) . . . . ?
C20A C21A C22A C23A 177.7(14) . . . . ?
C21A C22A C23A C24A 173.1(15) . . . . ?
C22A C23A C24A C25A 158.8(14) . . . . ?
C23A C24A C25A C26A 126.2(17) . . . . ?
C24A C25A C26A C27 154.2(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_18cpbh3
_database_code_depnum_ccdc_archive 'CCDC 2190440'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_THETM01_18cpbh3             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffraction was poor and no reflection of 
any significance was found above 100 degree two-theta. Final
least squares refinement was restricted to this angle. 
;
_vrf_PLAT049_18cpbh3             
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.9986 Check 
RESPONSE: The structure contains mostly long chain hydrocarbons
which are weakly held by van der Waals forces. 
;
_vrf_PLAT340_18cpbh3             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01104 Ang.  
RESPONSE: The crystal diffraction was poor and no reflection of 
any significance was found above 100 degree two-theta. Final
least squares refinement was restricted to this angle. 
;
# end Validation Reply Form




_audit_creation_date             2017-03-31
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H114 B2 P2'
_chemical_formula_sum            'C54 H114 B2 P2'
_chemical_formula_weight         847.01
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0197(5)
_cell_length_b                   26.5241(15)
_cell_length_c                   35.839(2)
_cell_angle_alpha                81.639(3)
_cell_angle_beta                 85.640(3)
_cell_angle_gamma                87.030(3)
_cell_volume                     8451.2(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      63.074
_cell_measurement_theta_min      3.425
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.7315
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1286 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.8492.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58948
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        49.999
_diffrn_reflns_theta_max         49.999
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12463
_reflns_number_total             16992
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1573
_refine_ls_number_reflns         16992
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.1249
_refine_ls_restrained_S_all      1.254
_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)+52.3593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C20F \\sim C19F \\sim P1F: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
3. Rigid body (RIGU) restrains
 C19F, C20F, P1F
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4.a Secondary CH2 refined with riding coordinates:
 C19F(H19A,H19B), C2(H2A,H2B), C3F(H3FA,H3FB), C21(H21C,H21D), C35B(H35E,H35F),
  C22(H22C,H22D), C14(H14C,H14D), C41(H41C,H41D), C39(H39C,H39D), C7(H7A,H7B),
 C12(H12C,H12D), C50(H50C,H50D), C13(H13C,H13D), C48(H48C,H48D), C30B(H30E,
 H30F), C27B(H27E,H27F), C52(H52C,H52D), C40(H40C,H40D), C32(H32C,H32D), C5(H5A,
 H5B), C20F(H20A,H20B), C15(H15C,H15D), C35(H35C,H35D), C4(H4A,H4B), C30(H30C,
 H30D), C32B(H32E,H32F), C33(H33C,H33D), C6B(H6BA,H6BB), C26B(H26E,H26F),
 C47(H47C,H47D), C12F(H12A,H12B), C6F(H6FA,H6FB), C37(H37C,H37D), C24B(H24E,
 H24F), C34(H34C,H34D), C28B(H28E,H28F), C13F(H13A,H13B), C8(H8A,H8B), C6(H6A,
 H6B), C38(H38C,H38D), C42(H42C,H42D), C3(H3A,H3B), C29B(H29E,H29F), C14F(H14A,
 H14B), C1(H1A,H1B), C2F(H2FA,H2FB), C5F(H5FA,H5FB), C25B(H25E,H25F), C23(H23C,
 H23D), C25F(H25A,H25B), C26(H26C,H26D), C4F(H4FA,H4FB), C37B(H37E,H37F),
 C43(H43C,H43D), C46(H46C,H46D), C19(H19C,H19D), C17(H17C,H17D), C11(H11C,H11D),
  C50F(H50A,H50B), C49(H49C,H49D), C4B(H4BA,H4BB), C44(H44C,H44D), C1F(H1FA,
 H1FB), C1B(H1BA,H1BB), C9(H9A,H9B), C33B(H33E,H33F), C36(H36C,H36D), C18(H18C,
 H18D), C37F(H37A,H37B), C10(H10C,H10D), C24(H24C,H24D), C17F(H17A,H17B),
 C31(H31C,H31D), C45(H45C,H45D), C43F(H43A,H43B), C51(H51C,H51D), C16(H16C,
 H16D), C5B(H5BA,H5BB), C8F(H8FA,H8FB), C3B(H3BA,H3BB), C23B(H23E,H23F),
 C11F(H11A,H11B), C34B(H34E,H34F), C53(H53C,H53D), C48F(H48A,H48B), C45F(H45A,
 H45B), C2B(H2BA,H2BB), C19B(H19E,H19F), C22F(H22A,H22B), C10F(H10A,H10B),
 C52F(H52A,H52B), C9B(H9BA,H9BB), C28(H28C,H28D), C36F(H36A,H36B), C54F(H54A,
 H54B), C24F(H24A,H24B), C38B(H38E,H38F), C53F(H53A,H53B), C54B(H54E,H54F),
 C31B(H31E,H31F), C8B(H8BA,H8BB), C13B(H13E,H13F), C39F(H39A,H39B), C42B(H42E,
 H42F), C45B(H45E,H45F), C29(H29C,H29D), C16F(H16A,H16B), C40B(H40E,H40F),
 C51F(H51A,H51B), C7B(H7BA,H7BB), C21F(H21A,H21B), C42F(H42A,H42B), C17B(H17E,
 H17F), C41F(H41A,H41B), C25(H25C,H25D), C7F(H7FA,H7FB), C15F(H15A,H15B),
 C49F(H49A,H49B), C9F(H9FA,H9FB), C54(H54C,H54D), C10B(H10E,H10F), C32F(H32A,
 H32B), C44B(H44E,H44F), C11B(H11E,H11F), C38F(H38A,H38B), C18F(H18A,H18B),
 C20(H20C,H20D), C44F(H44A,H44B), C20B(H20E,H20F), C28F(H28A,H28B), C41B(H41E,
 H41F), C40F(H40A,H40B), C27(H27C,H27D), C46F(H46A,H46B), C43B(H43E,H43F),
 C22B(H22E,H22F), C33F(H33A,H33B), C12B(H12E,H12F), C47F(H47A,H47B), C53B(H53E,
 H53F), C23F(H23A,H23B), C15B(H15E,H15F), C27F(H27A,H27B), C48B(H48E,H48F),
 C35F(H35A,H35B), C31F(H31A,H31B), C34F(H34A,H34B), C39B(H39E,H39F), C30F(H30A,
 H30B), C50B(H50E,H50F), C14B(H14E,H14F), C49B(H49E,H49F), C46B(H46E,H46F),
 C52B(H52E,H52F), C16B(H16E,H16F), C21B(H21E,H21F), C47B(H47E,H47F), C51B(H51E,
 H51F), C36B(H36E,H36F), C18B(H18E,H18F), C29F(H29A,H29B), C26F(H26A,H26B)
4.b Idealised Me refined as rotating group:
 B2(H2C,H2D,H2E), B1F(H1FC,H1FD,H1FE), B1B(H1BC,H1BD,H1BE), B2F(H2FC,H2FD,
 H2FE), B1(H1C,H1D,H1E), B2B(H2BC,H2BD,H2BE)
;
_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
P1F P 0.7632(2) 0.19492(8) 0.32246(6) 0.0223(5) Uani 1 1 d . U . . .
P1 P 0.3633(2) 0.54337(8) 0.66405(6) 0.0237(5) Uani 1 1 d . . . . .
P2 P 0.5545(2) 0.31492(8) 1.19841(6) 0.0249(5) Uani 1 1 d . . . . .
P2F P 0.8389(2) -0.00906(9) 0.86721(6) 0.0295(6) Uani 1 1 d . . . . .
P1B P 0.9519(2) 0.13414(9) 1.00733(6) 0.0289(6) Uani 1 1 d . . . . .
P2B P 0.9146(3) 0.32846(9) 0.45328(6) 0.0342(6) Uani 1 1 d . . . . .
C19F C 0.6403(8) 0.2458(3) 0.3362(2) 0.0216(15) Uani 1 1 d . U . . .
H19A H 0.6595 0.2505 0.3623 0.026 Uiso 1 1 calc R . . . .
H19B H 0.6659 0.2777 0.3195 0.026 Uiso 1 1 calc R . . . .
C2 C 0.3409(9) 0.4963(3) 0.7412(2) 0.023(2) Uani 1 1 d . . . . .
H2A H 0.2487 0.5160 0.7477 0.027 Uiso 1 1 calc R . . . .
H2B H 0.4267 0.5167 0.7444 0.027 Uiso 1 1 calc R . . . .
C3F C 0.7171(9) 0.1010(3) 0.4284(2) 0.023(2) Uani 1 1 d . . . . .
H3FA H 0.6441 0.0779 0.4216 0.028 Uiso 1 1 calc R . . . .
H3FB H 0.8167 0.0836 0.4268 0.028 Uiso 1 1 calc R . . . .
C21 C 0.7320(9) 0.5048(3) 0.7022(2) 0.027(2) Uani 1 1 d . . . . .
H21C H 0.7649 0.5328 0.7147 0.033 Uiso 1 1 calc R . . . .
H21D H 0.6463 0.4894 0.7178 0.033 Uiso 1 1 calc R . . . .
C35B C 0.7754(9) 0.3730(3) 0.5159(2) 0.029(2) Uani 1 1 d . . . . .
H35E H 0.7834 0.3404 0.5331 0.034 Uiso 1 1 calc R . . . .
H35F H 0.8674 0.3915 0.5169 0.034 Uiso 1 1 calc R . . . .
C22 C 0.8578(8) 0.4647(3) 0.7010(2) 0.022(2) Uani 1 1 d . . . . .
H22C H 0.9359 0.4775 0.6815 0.027 Uiso 1 1 calc R . . . .
H22D H 0.8194 0.4336 0.6935 0.027 Uiso 1 1 calc R . . . .
C14 C 0.1557(9) 0.2595(3) 1.1538(2) 0.022(2) Uani 1 1 d . . . . .
H14C H 0.2317 0.2839 1.1568 0.026 Uiso 1 1 calc R . . . .
H14D H 0.0568 0.2768 1.1572 0.026 Uiso 1 1 calc R . . . .
C41 C -0.0336(9) 0.5971(3) 0.7640(2) 0.029(2) Uani 1 1 d . . . . .
H41C H -0.1355 0.5853 0.7630 0.035 Uiso 1 1 calc R . . . .
H41D H 0.0371 0.5683 0.7599 0.035 Uiso 1 1 calc R . . . .
C39 C -0.0251(9) 0.6272(3) 0.6924(2) 0.028(2) Uani 1 1 d . . . . .
H39C H -0.1296 0.6181 0.6913 0.034 Uiso 1 1 calc R . . . .
H39D H -0.0071 0.6577 0.6735 0.034 Uiso 1 1 calc R . . . .
C7 C 0.2950(10) 0.3596(3) 0.9049(2) 0.028(2) Uani 1 1 d . . . . .
H7A H 0.3894 0.3393 0.9022 0.033 Uiso 1 1 calc R . . . .
H7B H 0.2142 0.3397 0.8979 0.033 Uiso 1 1 calc R . . . .
C12 C 0.1841(9) 0.2924(3) 1.0835(2) 0.022(2) Uani 1 1 d . . . . .
H12C H 0.0898 0.3130 1.0855 0.027 Uiso 1 1 calc R . . . .
H12D H 0.2652 0.3136 1.0888 0.027 Uiso 1 1 calc R . . . .
C50 C 0.3548(9) 0.4833(3) 1.0622(2) 0.029(2) Uani 1 1 d . . . . .
H50C H 0.2644 0.4947 1.0766 0.035 Uiso 1 1 calc R . . . .
H50D H 0.4244 0.5116 1.0583 0.035 Uiso 1 1 calc R . . . .
C13 C 0.1756(9) 0.2464(3) 1.1137(2) 0.023(2) Uani 1 1 d . . . . .
H13C H 0.2679 0.2249 1.1112 0.028 Uiso 1 1 calc R . . . .
H13D H 0.0913 0.2260 1.1093 0.028 Uiso 1 1 calc R . . . .
C48 C 0.2345(9) 0.5178(3) 1.0009(2) 0.027(2) Uani 1 1 d . . . . .
H48C H 0.1431 0.5280 1.0156 0.032 Uiso 1 1 calc R . . . .
H48D H 0.3006 0.5471 0.9969 0.032 Uiso 1 1 calc R . . . .
C30B C 0.6035(10) 0.3292(3) 0.6690(2) 0.028(2) Uani 1 1 d . . . . .
H30E H 0.6953 0.3076 0.6661 0.033 Uiso 1 1 calc R . . . .
H30F H 0.5194 0.3098 0.6631 0.033 Uiso 1 1 calc R . . . .
C27B C 0.5590(10) 0.2987(3) 0.7790(2) 0.026(2) Uani 1 1 d . . . . .
H27E H 0.4633 0.3179 0.7829 0.032 Uiso 1 1 calc R . . . .
H27F H 0.6392 0.3203 0.7842 0.032 Uiso 1 1 calc R . . . .
C52 C 0.4681(9) 0.4483(3) 1.1243(2) 0.029(2) Uani 1 1 d . . . . .
H52C H 0.5268 0.4794 1.1204 0.035 Uiso 1 1 calc R . . . .
H52D H 0.3749 0.4560 1.1392 0.035 Uiso 1 1 calc R . . . .
C40 C -0.0059(9) 0.6411(3) 0.7316(2) 0.027(2) Uani 1 1 d . . . . .
H40C H -0.0755 0.6701 0.7359 0.032 Uiso 1 1 calc R . . . .
H40D H 0.0965 0.6525 0.7322 0.032 Uiso 1 1 calc R . . . .
C32 C 0.6648(9) 0.2980(3) 1.0532(2) 0.025(2) Uani 1 1 d . . . . .
H32C H 0.6241 0.2663 1.0473 0.031 Uiso 1 1 calc R . . . .
H32D H 0.5804 0.3227 1.0564 0.031 Uiso 1 1 calc R . . . .
C5 C 0.3298(9) 0.4024(3) 0.8364(2) 0.026(2) Uani 1 1 d . . . . .
H5A H 0.4252 0.3829 0.8326 0.031 Uiso 1 1 calc R . . . .
H5B H 0.2494 0.3819 0.8298 0.031 Uiso 1 1 calc R . . . .
C20F C 0.4732(9) 0.2383(3) 0.3349(2) 0.0261(17) Uani 1 1 d . U . . .
H20A H 0.4544 0.2305 0.3095 0.031 Uiso 1 1 calc R . . . .
H20B H 0.4447 0.2084 0.3535 0.031 Uiso 1 1 calc R . . . .
C15 C 0.1678(9) 0.2147(3) 1.1845(2) 0.026(2) Uani 1 1 d . . . . .
H15C H 0.2577 0.1936 1.1783 0.032 Uiso 1 1 calc R . . . .
H15D H 0.0805 0.1935 1.1845 0.032 Uiso 1 1 calc R . . . .
C35 C 0.7301(9) 0.2438(3) 1.1587(2) 0.024(2) Uani 1 1 d . . . . .
H35C H 0.6791 0.2161 1.1756 0.028 Uiso 1 1 calc R . . . .
H35D H 0.8345 0.2316 1.1539 0.028 Uiso 1 1 calc R . . . .
C4 C 0.3334(9) 0.4522(3) 0.8096(2) 0.025(2) Uani 1 1 d . . . . .
H4A H 0.2408 0.4726 0.8144 0.030 Uiso 1 1 calc R . . . .
H4B H 0.4179 0.4717 0.8150 0.030 Uiso 1 1 calc R . . . .
C30 C 0.6965(9) 0.3343(3) 0.9828(2) 0.027(2) Uani 1 1 d . . . . .
H30C H 0.6465 0.3044 0.9768 0.032 Uiso 1 1 calc R . . . .
H30D H 0.6195 0.3618 0.9855 0.032 Uiso 1 1 calc R . . . .
C32B C 0.6316(10) 0.3665(3) 0.5994(2) 0.029(2) Uani 1 1 d . . . . .
H32E H 0.7191 0.3431 0.5961 0.035 Uiso 1 1 calc R . . . .
H32F H 0.5426 0.3491 0.5942 0.035 Uiso 1 1 calc R . . . .
C33 C 0.7422(9) 0.2863(3) 1.0903(2) 0.026(2) Uani 1 1 d . . . . .
H33C H 0.8414 0.2700 1.0850 0.031 Uiso 1 1 calc R . . . .
H33D H 0.7577 0.3188 1.0996 0.031 Uiso 1 1 calc R . . . .
C6B C 1.0152(9) 0.2673(3) 0.7941(2) 0.030(2) Uani 1 1 d . . . . .
H6BA H 0.9882 0.2342 0.7874 0.036 Uiso 1 1 calc R . . . .
H6BB H 0.9219 0.2881 0.7973 0.036 Uiso 1 1 calc R . . . .
C26B C 0.5601(9) 0.2508(3) 0.8079(2) 0.027(2) Uani 1 1 d . . . . .
H26E H 0.4760 0.2300 0.8039 0.033 Uiso 1 1 calc R . . . .
H26F H 0.6533 0.2305 0.8032 0.033 Uiso 1 1 calc R . . . .
C47 C 0.1929(9) 0.5069(3) 0.9628(2) 0.029(2) Uani 1 1 d . . . . .
H47C H 0.2848 0.4963 0.9486 0.035 Uiso 1 1 calc R . . . .
H47D H 0.1274 0.4775 0.9671 0.035 Uiso 1 1 calc R . . . .
C12F C 0.4782(9) -0.0303(3) 0.7474(2) 0.029(2) Uani 1 1 d . . . . .
H12A H 0.3838 -0.0098 0.7491 0.035 Uiso 1 1 calc R . . . .
H12B H 0.5592 -0.0090 0.7525 0.035 Uiso 1 1 calc R . . . .
C6F C 0.6277(9) 0.0740(3) 0.5377(2) 0.029(2) Uani 1 1 d . . . . .
H6FA H 0.5326 0.0944 0.5372 0.035 Uiso 1 1 calc R . . . .
H6FB H 0.7042 0.0953 0.5452 0.035 Uiso 1 1 calc R . . . .
C37 C 0.2407(9) 0.5931(3) 0.6797(2) 0.025(2) Uani 1 1 d . . . . .
H37C H 0.2665 0.5982 0.7052 0.030 Uiso 1 1 calc R . . . .
H37D H 0.2594 0.6252 0.6625 0.030 Uiso 1 1 calc R . . . .
C24B C 0.5384(9) 0.2117(3) 0.8773(2) 0.025(2) Uani 1 1 d . . . . .
H24E H 0.6237 0.1883 0.8717 0.030 Uiso 1 1 calc R . . . .
H24F H 0.4463 0.1946 0.8739 0.030 Uiso 1 1 calc R . . . .
C34 C 0.6571(9) 0.2517(3) 1.1212(2) 0.029(2) Uani 1 1 d . . . . .
H34C H 0.6485 0.2181 1.1127 0.034 Uiso 1 1 calc R . . . .
H34D H 0.5552 0.2666 1.1251 0.034 Uiso 1 1 calc R . . . .
C28B C 0.5790(9) 0.2907(3) 0.7385(2) 0.027(2) Uani 1 1 d . . . . .
H28E H 0.4978 0.2695 0.7333 0.032 Uiso 1 1 calc R . . . .
H28F H 0.6738 0.2709 0.7347 0.032 Uiso 1 1 calc R . . . .
C13F C 0.4698(10) -0.0762(3) 0.7779(2) 0.028(2) Uani 1 1 d . . . . .
H13A H 0.5628 -0.0974 0.7758 0.034 Uiso 1 1 calc R . . . .
H13B H 0.3864 -0.0969 0.7734 0.034 Uiso 1 1 calc R . . . .
C8 C 0.2653(10) 0.3675(3) 0.9460(2) 0.029(2) Uani 1 1 d . . . . .
H8A H 0.3469 0.3872 0.9529 0.035 Uiso 1 1 calc R . . . .
H8B H 0.1720 0.3885 0.9484 0.035 Uiso 1 1 calc R . . . .
C6 C 0.3051(9) 0.4090(3) 0.8778(2) 0.028(2) Uani 1 1 d . . . . .
H6A H 0.3879 0.4284 0.8845 0.034 Uiso 1 1 calc R . . . .
H6B H 0.2120 0.4298 0.8812 0.034 Uiso 1 1 calc R . . . .
C38 C 0.0768(9) 0.5834(3) 0.6814(2) 0.026(2) Uani 1 1 d . . . . .
H38C H 0.0566 0.5525 0.6999 0.031 Uiso 1 1 calc R . . . .
H38D H 0.0518 0.5762 0.6563 0.031 Uiso 1 1 calc R . . . .
C42 C -0.0170(9) 0.6111(3) 0.8032(2) 0.027(2) Uani 1 1 d . . . . .
H42C H 0.0719 0.6317 0.8022 0.033 Uiso 1 1 calc R . . . .
H42D H -0.1048 0.6325 0.8103 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3485(9) 0.4456(3) 0.7681(2) 0.0210(19) Uani 1 1 d . . . . .
H3A H 0.2682 0.4240 0.7630 0.025 Uiso 1 1 calc R . . . .
H3B H 0.4447 0.4274 0.7628 0.025 Uiso 1 1 calc R . . . .
C29B C 0.5806(10) 0.3379(3) 0.7099(2) 0.031(2) Uani 1 1 d . . . . .
H29E H 0.6608 0.3594 0.7153 0.037 Uiso 1 1 calc R . . . .
H29F H 0.4851 0.3574 0.7133 0.037 Uiso 1 1 calc R . . . .
C14F C 0.4476(9) -0.0627(3) 0.8178(2) 0.025(2) Uani 1 1 d . . . . .
H14A H 0.3486 -0.0453 0.8209 0.030 Uiso 1 1 calc R . . . .
H14B H 0.5236 -0.0384 0.8211 0.030 Uiso 1 1 calc R . . . .
C1 C 0.3427(9) 0.4876(3) 0.7001(2) 0.024(2) Uani 1 1 d . . . . .
H1A H 0.2488 0.4716 0.6966 0.029 Uiso 1 1 calc R . . . .
H1B H 0.4252 0.4627 0.6954 0.029 Uiso 1 1 calc R . . . .
C2F C 0.7167(8) 0.1500(3) 0.3999(2) 0.0199(19) Uani 1 1 d . . . . .
H2FA H 0.6213 0.1693 0.4037 0.024 Uiso 1 1 calc R . . . .
H2FB H 0.7976 0.1713 0.4050 0.024 Uiso 1 1 calc R . . . .
C5F C 0.6716(9) 0.0624(3) 0.4981(2) 0.028(2) Uani 1 1 d . . . . .
H5FA H 0.5983 0.0397 0.4908 0.034 Uiso 1 1 calc R . . . .
H5FB H 0.7699 0.0440 0.4979 0.034 Uiso 1 1 calc R . . . .
C25B C 0.5486(10) 0.2604(3) 0.8487(2) 0.030(2) Uani 1 1 d . . . . .
H25E H 0.4594 0.2828 0.8529 0.036 Uiso 1 1 calc R . . . .
H25F H 0.6368 0.2788 0.8532 0.036 Uiso 1 1 calc R . . . .
C23 C 0.9274(9) 0.4507(3) 0.7393(2) 0.026(2) Uani 1 1 d . . . . .
H23C H 1.0047 0.4232 0.7370 0.031 Uiso 1 1 calc R . . . .
H23D H 0.9774 0.4808 0.7449 0.031 Uiso 1 1 calc R . . . .
C25F C 0.4295(11) 0.2395(3) 0.4852(2) 0.042(3) Uani 1 1 d . . . . .
H25A H 0.3364 0.2206 0.4886 0.050 Uiso 1 1 calc R . . . .
H25B H 0.5113 0.2154 0.4786 0.050 Uiso 1 1 calc R . . . .
C26 C 0.7823(9) 0.4019(3) 0.8424(2) 0.030(2) Uani 1 1 d . . . . .
H26C H 0.7227 0.3740 0.8367 0.036 Uiso 1 1 calc R . . . .
H26D H 0.7132 0.4316 0.8453 0.036 Uiso 1 1 calc R . . . .
C4F C 0.6795(9) 0.1106(3) 0.4686(2) 0.026(2) Uani 1 1 d . . . . .
H4FA H 0.5823 0.1296 0.4698 0.031 Uiso 1 1 calc R . . . .
H4FB H 0.7553 0.1326 0.4756 0.031 Uiso 1 1 calc R . . . .
C37B C 1.0444(9) 0.0755(3) 0.9956(2) 0.025(2) Uani 1 1 d . . . . .
H37E H 1.0047 0.0465 1.0134 0.030 Uiso 1 1 calc R . . . .
H37F H 1.0204 0.0708 0.9699 0.030 Uiso 1 1 calc R . . . .
C43 C -0.0022(10) 0.5656(3) 0.8337(2) 0.029(2) Uani 1 1 d . . . . .
H43C H 0.0860 0.5443 0.8268 0.035 Uiso 1 1 calc R . . . .
H43D H -0.0908 0.5448 0.8346 0.035 Uiso 1 1 calc R . . . .
C46 C 0.1162(9) 0.5497(3) 0.9384(2) 0.028(2) Uani 1 1 d . . . . .
H46C H 0.1808 0.5794 0.9339 0.034 Uiso 1 1 calc R . . . .
H46D H 0.0228 0.5601 0.9522 0.034 Uiso 1 1 calc R . . . .
C19 C 0.5494(9) 0.5665(3) 0.6663(2) 0.029(2) Uani 1 1 d . . . . .
H19C H 0.5651 0.5952 0.6457 0.035 Uiso 1 1 calc R . . . .
H19D H 0.5523 0.5802 0.6905 0.035 Uiso 1 1 calc R . . . .
C17 C 0.2853(9) 0.2696(3) 1.2276(2) 0.027(2) Uani 1 1 d . . . . .
H17C H 0.2459 0.3027 1.2150 0.033 Uiso 1 1 calc R . . . .
H17D H 0.2916 0.2726 1.2546 0.033 Uiso 1 1 calc R . . . .
C11 C 0.2106(9) 0.2809(3) 1.0436(2) 0.027(2) Uani 1 1 d . . . . .
H11C H 0.3033 0.2595 1.0416 0.032 Uiso 1 1 calc R . . . .
H11D H 0.1276 0.2610 1.0377 0.032 Uiso 1 1 calc R . . . .
C50F C 0.9667(9) -0.0321(3) 0.7244(2) 0.032(2) Uani 1 1 d . . . . .
H50A H 0.8717 -0.0120 0.7268 0.039 Uiso 1 1 calc R . . . .
H50B H 0.9439 -0.0657 0.7178 0.039 Uiso 1 1 calc R . . . .
C49 C 0.3121(9) 0.4731(3) 1.0240(2) 0.029(2) Uani 1 1 d . . . . .
H49C H 0.2458 0.4439 1.0280 0.035 Uiso 1 1 calc R . . . .
H49D H 0.4032 0.4629 1.0093 0.035 Uiso 1 1 calc R . . . .
C4B C 0.9993(10) 0.2241(3) 0.8626(2) 0.032(2) Uani 1 1 d . . . . .
H4BA H 0.8949 0.2375 0.8640 0.039 Uiso 1 1 calc R . . . .
H4BB H 0.9990 0.1893 0.8557 0.039 Uiso 1 1 calc R . . . .
C44 C 0.0135(9) 0.5796(3) 0.8733(2) 0.026(2) Uani 1 1 d . . . . .
H44C H 0.0774 0.6093 0.8710 0.031 Uiso 1 1 calc R . . . .
H44D H -0.0859 0.5899 0.8841 0.031 Uiso 1 1 calc R . . . .
C1F C 0.7372(9) 0.1406(3) 0.3587(2) 0.024(2) Uani 1 1 d . . . . .
H1FA H 0.6490 0.1230 0.3531 0.029 Uiso 1 1 calc R . . . .
H1FB H 0.8244 0.1167 0.3563 0.029 Uiso 1 1 calc R . . . .
C1B C 1.0212(9) 0.1846(3) 0.9710(2) 0.028(2) Uani 1 1 d . . . . .
H1BA H 0.9812 0.2178 0.9778 0.034 Uiso 1 1 calc R . . . .
H1BB H 1.1309 0.1844 0.9714 0.034 Uiso 1 1 calc R . . . .
C9 C 0.2521(10) 0.3192(3) 0.9739(2) 0.030(2) Uani 1 1 d . . . . .
H9A H 0.3452 0.2981 0.9715 0.035 Uiso 1 1 calc R . . . .
H9B H 0.1700 0.2996 0.9671 0.035 Uiso 1 1 calc R . . . .
C33B C 0.6493(10) 0.4138(3) 0.5709(2) 0.032(2) Uani 1 1 d . . . . .
H33E H 0.7455 0.4287 0.5738 0.038 Uiso 1 1 calc R . . . .
H33F H 0.5692 0.4392 0.5764 0.038 Uiso 1 1 calc R . . . .
C36 C 0.7314(9) 0.2892(3) 1.1799(2) 0.024(2) Uani 1 1 d . . . . .
H36C H 0.7804 0.3171 1.1627 0.029 Uiso 1 1 calc R . . . .
H36D H 0.7948 0.2795 1.2013 0.029 Uiso 1 1 calc R . . . .
C18 C 0.4408(8) 0.2591(3) 1.2102(2) 0.025(2) Uani 1 1 d . . . . .
H18C H 0.4320 0.2438 1.1869 0.030 Uiso 1 1 calc R . . . .
H18D H 0.4933 0.2336 1.2281 0.030 Uiso 1 1 calc R . . . .
C37F C 0.9444(9) 0.2206(3) 0.3247(2) 0.030(2) Uani 1 1 d . . . . .
H37A H 0.9632 0.2463 0.3021 0.036 Uiso 1 1 calc R . . . .
H37B H 0.9416 0.2384 0.3471 0.036 Uiso 1 1 calc R . . . .
C10 C 0.2234(10) 0.3280(3) 1.0149(2) 0.029(2) Uani 1 1 d . . . . .
H10C H 0.3052 0.3480 1.0213 0.034 Uiso 1 1 calc R . . . .
H10D H 0.1302 0.3491 1.0170 0.034 Uiso 1 1 calc R . . . .
C24 C 0.8176(9) 0.4332(3) 0.7723(2) 0.030(2) Uani 1 1 d . . . . .
H24C H 0.7629 0.4044 0.7662 0.036 Uiso 1 1 calc R . . . .
H24D H 0.7441 0.4615 0.7759 0.036 Uiso 1 1 calc R . . . .
C17F C 0.5671(9) -0.0539(4) 0.8933(2) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.5302 -0.0212 0.8795 0.041 Uiso 1 1 calc R . . . .
H17B H 0.5670 -0.0500 0.9203 0.041 Uiso 1 1 calc R . . . .
C31 C 0.7697(9) 0.3198(3) 1.0202(2) 0.030(2) Uani 1 1 d . . . . .
H31C H 0.8519 0.2944 1.0166 0.036 Uiso 1 1 calc R . . . .
H31D H 0.8139 0.3505 1.0267 0.036 Uiso 1 1 calc R . . . .
C45 C 0.0796(9) 0.5364(3) 0.9007(2) 0.029(2) Uani 1 1 d . . . . .
H45C H 0.0086 0.5085 0.9054 0.035 Uiso 1 1 calc R . . . .
H45D H 0.1718 0.5229 0.8882 0.035 Uiso 1 1 calc R . . . .
C43F C 1.2268(10) 0.0890(3) 0.4829(2) 0.035(2) Uani 1 1 d . . . . .
H43A H 1.2690 0.1204 0.4890 0.042 Uiso 1 1 calc R . . . .
H43B H 1.3085 0.0627 0.4825 0.042 Uiso 1 1 calc R . . . .
C51 C 0.4276(9) 0.4373(3) 1.0857(2) 0.026(2) Uani 1 1 d . . . . .
H51C H 0.3587 0.4088 1.0895 0.031 Uiso 1 1 calc R . . . .
H51D H 0.5189 0.4261 1.0715 0.031 Uiso 1 1 calc R . . . .
C16 C 0.1765(9) 0.2284(3) 1.2243(2) 0.027(2) Uani 1 1 d . . . . .
H16C H 0.0759 0.2400 1.2335 0.033 Uiso 1 1 calc R . . . .
H16D H 0.2052 0.1971 1.2413 0.033 Uiso 1 1 calc R . . . .
C5B C 1.0874(9) 0.2577(3) 0.8314(2) 0.033(2) Uani 1 1 d . . . . .
H5BA H 1.1006 0.2909 0.8400 0.039 Uiso 1 1 calc R . . . .
H5BB H 1.1875 0.2414 0.8273 0.039 Uiso 1 1 calc R . . . .
C8F C 0.5686(10) 0.0398(3) 0.6074(2) 0.029(2) Uani 1 1 d . . . . .
H8FA H 0.4739 0.0605 0.6072 0.035 Uiso 1 1 calc R . . . .
H8FB H 0.6465 0.0609 0.6145 0.035 Uiso 1 1 calc R . . . .
C3B C 1.0589(9) 0.2206(3) 0.9013(2) 0.029(2) Uani 1 1 d . . . . .
H3BA H 1.0457 0.2545 0.9099 0.035 Uiso 1 1 calc R . . . .
H3BB H 1.1669 0.2119 0.8992 0.035 Uiso 1 1 calc R . . . .
C23B C 0.5378(10) 0.2203(3) 0.9186(2) 0.032(2) Uani 1 1 d . . . . .
H23E H 0.6364 0.2318 0.9233 0.039 Uiso 1 1 calc R . . . .
H23F H 0.4628 0.2476 0.9234 0.039 Uiso 1 1 calc R . . . .
C11F C 0.5052(10) -0.0424(3) 0.7074(2) 0.031(2) Uani 1 1 d . . . . .
H11A H 0.4226 -0.0626 0.7018 0.037 Uiso 1 1 calc R . . . .
H11B H 0.5982 -0.0637 0.7056 0.037 Uiso 1 1 calc R . . . .
C34B C 0.6443(9) 0.4044(3) 0.5296(2) 0.030(2) Uani 1 1 d . . . . .
H34E H 0.5520 0.3868 0.5272 0.036 Uiso 1 1 calc R . . . .
H34F H 0.6397 0.4377 0.5132 0.036 Uiso 1 1 calc R . . . .
C53 C 0.5558(10) 0.4060(3) 1.1476(2) 0.032(2) Uani 1 1 d . . . . .
H53C H 0.5880 0.4190 1.1701 0.039 Uiso 1 1 calc R . . . .
H53D H 0.6465 0.3967 1.1323 0.039 Uiso 1 1 calc R . . . .
C48F C 1.0013(10) 0.0067(4) 0.6546(2) 0.037(2) Uani 1 1 d . . . . .
H48A H 0.9608 -0.0248 0.6484 0.044 Uiso 1 1 calc R . . . .
H48B H 0.9175 0.0321 0.6562 0.044 Uiso 1 1 calc R . . . .
C45F C 1.1665(9) 0.0586(3) 0.5533(2) 0.033(2) Uani 1 1 d . . . . .
H45A H 1.2085 0.0898 0.5597 0.039 Uiso 1 1 calc R . . . .
H45B H 1.2483 0.0323 0.5527 0.039 Uiso 1 1 calc R . . . .
C2B C 0.9833(9) 0.1813(3) 0.9308(2) 0.026(2) Uani 1 1 d . . . . .
H2BA H 0.8742 0.1860 0.9294 0.031 Uiso 1 1 calc R . . . .
H2BB H 1.0128 0.1468 0.9248 0.031 Uiso 1 1 calc R . . . .
C19B C 0.7582(9) 0.1279(3) 0.9987(2) 0.030(2) Uani 1 1 d . . . . .
H19E H 0.7535 0.1177 0.9733 0.036 Uiso 1 1 calc R . . . .
H19F H 0.7161 0.1003 1.0175 0.036 Uiso 1 1 calc R . . . .
C22F C 0.4004(10) 0.3023(3) 0.3807(2) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.5026 0.3148 0.3791 0.045 Uiso 1 1 calc R . . . .
H22B H 0.3307 0.3317 0.3840 0.045 Uiso 1 1 calc R . . . .
C10F C 0.5177(10) 0.0048(3) 0.6775(2) 0.031(2) Uani 1 1 d . . . . .
H10A H 0.4230 0.0254 0.6785 0.038 Uiso 1 1 calc R . . . .
H10B H 0.5973 0.0259 0.6838 0.038 Uiso 1 1 calc R . . . .
C52F C 0.9532(9) -0.0755(3) 0.7927(2) 0.032(2) Uani 1 1 d . . . . .
H52A H 0.9492 -0.1092 0.7841 0.038 Uiso 1 1 calc R . . . .
H52B H 0.8497 -0.0618 0.7962 0.038 Uiso 1 1 calc R . . . .
C9B C 1.1424(9) 0.3314(4) 0.6921(2) 0.035(2) Uani 1 1 d . . . . .
H9BA H 1.1939 0.3595 0.7003 0.042 Uiso 1 1 calc R . . . .
H9BB H 1.2194 0.3050 0.6864 0.042 Uiso 1 1 calc R . . . .
C28 C 0.7377(9) 0.3683(3) 0.9125(2) 0.030(2) Uani 1 1 d . . . . .
H28C H 0.6834 0.3394 0.9064 0.036 Uiso 1 1 calc R . . . .
H28D H 0.6643 0.3969 0.9152 0.036 Uiso 1 1 calc R . . . .
C36F C 0.7617(9) 0.0323(3) 0.8275(2) 0.034(2) Uani 1 1 d . . . . .
H36A H 0.7593 0.0130 0.8059 0.041 Uiso 1 1 calc R . . . .
H36B H 0.6582 0.0431 0.8349 0.041 Uiso 1 1 calc R . . . .
C54F C 1.0195(8) -0.0355(3) 0.8508(2) 0.031(2) Uani 1 1 d . . . . .
H54A H 1.0701 -0.0083 0.8334 0.037 Uiso 1 1 calc R . . . .
H54B H 1.0800 -0.0439 0.8730 0.037 Uiso 1 1 calc R . . . .
C24F C 0.4161(10) 0.2813(3) 0.4520(2) 0.034(2) Uani 1 1 d . . . . .
H24A H 0.3365 0.3062 0.4586 0.041 Uiso 1 1 calc R . . . .
H24B H 0.5106 0.2993 0.4475 0.041 Uiso 1 1 calc R . . . .
C38B C 1.2128(9) 0.0745(4) 0.9970(2) 0.035(2) Uani 1 1 d . . . . .
H38E H 1.2364 0.0759 1.0234 0.043 Uiso 1 1 calc R . . . .
H38F H 1.2510 0.1056 0.9812 0.043 Uiso 1 1 calc R . . . .
C53F C 1.0222(9) -0.0829(3) 0.8307(2) 0.031(2) Uani 1 1 d . . . . .
H53A H 1.1270 -0.0952 0.8269 0.037 Uiso 1 1 calc R . . . .
H53B H 0.9693 -0.1101 0.8477 0.037 Uiso 1 1 calc R . . . .
C54B C 1.0096(10) 0.2891(3) 0.4907(3) 0.040(2) Uani 1 1 d . . . . .
H54E H 1.1058 0.2756 0.4802 0.048 Uiso 1 1 calc R . . . .
H54F H 1.0305 0.3101 0.5102 0.048 Uiso 1 1 calc R . . . .
C31B C 0.6158(10) 0.3763(3) 0.6402(2) 0.032(2) Uani 1 1 d . . . . .
H31E H 0.7030 0.3949 0.6451 0.038 Uiso 1 1 calc R . . . .
H31F H 0.5262 0.3988 0.6437 0.038 Uiso 1 1 calc R . . . .
C8B C 1.0394(9) 0.3083(3) 0.7249(2) 0.032(2) Uani 1 1 d . . . . .
H8BA H 0.9553 0.3329 0.7287 0.038 Uiso 1 1 calc R . . . .
H8BB H 0.9978 0.2773 0.7180 0.038 Uiso 1 1 calc R . . . .
C13B C 1.2160(10) 0.4140(3) 0.5554(2) 0.039(2) Uani 1 1 d . . . . .
H13E H 1.2407 0.3824 0.5443 0.046 Uiso 1 1 calc R . . . .
H13F H 1.3093 0.4255 0.5637 0.046 Uiso 1 1 calc R . . . .
C39F C 1.1159(10) 0.1666(3) 0.3678(2) 0.036(2) Uani 1 1 d . . . . .
H39A H 1.1524 0.1969 0.3768 0.043 Uiso 1 1 calc R . . . .
H39B H 1.0251 0.1561 0.3837 0.043 Uiso 1 1 calc R . . . .
C42B C 1.2840(10) 0.0577(3) 0.8737(2) 0.035(2) Uani 1 1 d . . . . .
H42E H 1.1779 0.0499 0.8736 0.042 Uiso 1 1 calc R . . . .
H42F H 1.3441 0.0278 0.8668 0.042 Uiso 1 1 calc R . . . .
C45B C 1.2719(11) 0.1391(3) 0.7750(2) 0.039(2) Uani 1 1 d . . . . .
H45E H 1.3603 0.1603 0.7725 0.047 Uiso 1 1 calc R . . . .
H45F H 1.1859 0.1595 0.7845 0.047 Uiso 1 1 calc R . . . .
C29 C 0.8080(9) 0.3524(4) 0.9502(2) 0.035(2) Uani 1 1 d . . . . .
H29C H 0.8837 0.3246 0.9472 0.042 Uiso 1 1 calc R . . . .
H29D H 0.8597 0.3817 0.9565 0.042 Uiso 1 1 calc R . . . .
C16F C 0.4585(9) -0.0959(3) 0.8892(2) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.4856 -0.1272 0.9064 0.036 Uiso 1 1 calc R . . . .
H16B H 0.3566 -0.0845 0.8975 0.036 Uiso 1 1 calc R . . . .
C40B C 1.2667(10) 0.0208(4) 0.9435(2) 0.037(2) Uani 1 1 d . . . . .
H40E H 1.1591 0.0163 0.9421 0.045 Uiso 1 1 calc R . . . .
H40F H 1.3204 -0.0110 0.9376 0.045 Uiso 1 1 calc R . . . .
C51F C 1.0360(10) -0.0400(4) 0.7620(2) 0.036(2) Uani 1 1 d . . . . .
H51A H 1.0410 -0.0064 0.7708 0.043 Uiso 1 1 calc R . . . .
H51B H 1.1392 -0.0538 0.7584 0.043 Uiso 1 1 calc R . . . .
C7B C 1.1121(9) 0.2942(4) 0.7616(2) 0.033(2) Uani 1 1 d . . . . .
H7BA H 1.1466 0.3257 0.7694 0.040 Uiso 1 1 calc R . . . .
H7BB H 1.2013 0.2719 0.7572 0.040 Uiso 1 1 calc R . . . .
C21F C 0.3746(10) 0.2845(3) 0.3432(2) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.3930 0.3130 0.3225 0.040 Uiso 1 1 calc R . . . .
H21B H 0.2690 0.2758 0.3434 0.040 Uiso 1 1 calc R . . . .
C42F C 1.1671(9) 0.1001(4) 0.4442(2) 0.036(2) Uani 1 1 d . . . . .
H42A H 1.0896 0.1279 0.4443 0.043 Uiso 1 1 calc R . . . .
H42B H 1.1195 0.0694 0.4389 0.043 Uiso 1 1 calc R . . . .
C17B C 1.0740(10) 0.4224(3) 0.4457(2) 0.036(2) Uani 1 1 d . . . . .
H17E H 0.9916 0.4306 0.4640 0.044 Uiso 1 1 calc R . . . .
H17F H 1.0841 0.4523 0.4257 0.044 Uiso 1 1 calc R . . . .
C41F C 1.2872(9) 0.1156(4) 0.4125(2) 0.034(2) Uani 1 1 d . . . . .
H41A H 1.3305 0.1475 0.4173 0.040 Uiso 1 1 calc R . . . .
H41B H 1.3678 0.0888 0.4137 0.040 Uiso 1 1 calc R . . . .
C25 C 0.8917(9) 0.4165(3) 0.8092(2) 0.029(2) Uani 1 1 d . . . . .
H25C H 0.9609 0.3869 0.8061 0.034 Uiso 1 1 calc R . . . .
H25D H 0.9511 0.4446 0.8146 0.034 Uiso 1 1 calc R . . . .
C7F C 0.6095(10) 0.0271(3) 0.5679(2) 0.033(2) Uani 1 1 d . . . . .
H7FA H 0.5313 0.0061 0.5608 0.039 Uiso 1 1 calc R . . . .
H7FB H 0.7039 0.0063 0.5682 0.039 Uiso 1 1 calc R . . . .
C15F C 0.4583(10) -0.1088(3) 0.8488(2) 0.031(2) Uani 1 1 d . . . . .
H15A H 0.5507 -0.1291 0.8433 0.037 Uiso 1 1 calc R . . . .
H15B H 0.3734 -0.1306 0.8476 0.037 Uiso 1 1 calc R . . . .
C49F C 1.0665(10) -0.0049(4) 0.6927(2) 0.035(2) Uani 1 1 d . . . . .
H49A H 1.0940 0.0277 0.7003 0.042 Uiso 1 1 calc R . . . .
H49B H 1.1593 -0.0260 0.6899 0.042 Uiso 1 1 calc R . . . .
C9F C 0.5513(10) -0.0069(3) 0.6373(2) 0.033(2) Uani 1 1 d . . . . .
H9FA H 0.4701 -0.0271 0.6308 0.040 Uiso 1 1 calc R . . . .
H9FB H 0.6443 -0.0284 0.6365 0.040 Uiso 1 1 calc R . . . .
C54 C 0.4682(9) 0.3579(3) 1.1607(2) 0.029(2) Uani 1 1 d . . . . .
H54C H 0.4600 0.3395 1.1389 0.034 Uiso 1 1 calc R . . . .
H54D H 0.3662 0.3681 1.1699 0.034 Uiso 1 1 calc R . . . .
C10B C 1.0700(10) 0.3519(4) 0.6559(2) 0.039(2) Uani 1 1 d . . . . .
H10E H 1.0115 0.3247 0.6486 0.047 Uiso 1 1 calc R . . . .
H10F H 0.9996 0.3805 0.6608 0.047 Uiso 1 1 calc R . . . .
C32F C 0.7087(11) 0.1530(3) 0.7204(2) 0.043(3) Uani 1 1 d . . . . .
H32A H 0.6182 0.1689 0.7319 0.052 Uiso 1 1 calc R . . . .
H32B H 0.7873 0.1782 0.7174 0.052 Uiso 1 1 calc R . . . .
C44B C 1.2983(10) 0.0922(3) 0.8035(2) 0.033(2) Uani 1 1 d . . . . .
H44E H 1.3890 0.0734 0.7948 0.039 Uiso 1 1 calc R . . . .
H44F H 1.2137 0.0697 0.8042 0.039 Uiso 1 1 calc R . . . .
C11B C 1.1771(10) 0.3703(4) 0.6233(2) 0.038(2) Uani 1 1 d . . . . .
H11E H 1.2314 0.3403 0.6146 0.045 Uiso 1 1 calc R . . . .
H11F H 1.2512 0.3910 0.6325 0.045 Uiso 1 1 calc R . . . .
C38F C 1.0755(9) 0.1811(4) 0.3267(2) 0.034(2) Uani 1 1 d . . . . .
H38A H 1.0481 0.1503 0.3166 0.041 Uiso 1 1 calc R . . . .
H38B H 1.1626 0.1955 0.3110 0.041 Uiso 1 1 calc R . . . .
C18F C 0.7258(9) -0.0648(3) 0.8784(2) 0.030(2) Uani 1 1 d . . . . .
H18A H 0.7232 -0.0812 0.8554 0.036 Uiso 1 1 calc R . . . .
H18B H 0.7746 -0.0896 0.8976 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6807(9) 0.5272(3) 0.6635(2) 0.030(2) Uani 1 1 d . . . . .
H20C H 0.6501 0.4993 0.6505 0.036 Uiso 1 1 calc R . . . .
H20D H 0.7649 0.5440 0.6480 0.036 Uiso 1 1 calc R . . . .
C44F C 1.1082(9) 0.0705(3) 0.5143(2) 0.031(2) Uani 1 1 d . . . . .
H44A H 1.0271 0.0971 0.5148 0.038 Uiso 1 1 calc R . . . .
H44B H 1.0652 0.0395 0.5080 0.038 Uiso 1 1 calc R . . . .
C20B C 0.6624(10) 0.1768(4) 1.0008(3) 0.040(2) Uani 1 1 d . . . . .
H20E H 0.6540 0.1836 1.0274 0.047 Uiso 1 1 calc R . . . .
H20F H 0.7142 0.2055 0.9854 0.047 Uiso 1 1 calc R . . . .
C28F C 0.5381(12) 0.2245(3) 0.5899(2) 0.047(3) Uani 1 1 d . . . . .
H28A H 0.6199 0.2486 0.5850 0.056 Uiso 1 1 calc R . . . .
H28B H 0.4518 0.2420 0.6020 0.056 Uiso 1 1 calc R . . . .
C41B C 1.3154(10) 0.0649(3) 0.9134(2) 0.037(2) Uani 1 1 d . . . . .
H41E H 1.2635 0.0968 0.9195 0.044 Uiso 1 1 calc R . . . .
H41F H 1.4236 0.0689 0.9143 0.044 Uiso 1 1 calc R . . . .
C40F C 1.2324(10) 0.1241(4) 0.3725(2) 0.040(2) Uani 1 1 d . . . . .
H40A H 1.3178 0.1323 0.3540 0.048 Uiso 1 1 calc R . . . .
H40B H 1.1907 0.0923 0.3673 0.048 Uiso 1 1 calc R . . . .
C27 C 0.8512(9) 0.3848(3) 0.8798(2) 0.033(2) Uani 1 1 d . . . . .
H27C H 0.9071 0.4132 0.8862 0.039 Uiso 1 1 calc R . . . .
H27D H 0.9232 0.3560 0.8768 0.039 Uiso 1 1 calc R . . . .
C46F C 1.0491(9) 0.0398(3) 0.5841(2) 0.031(2) Uani 1 1 d . . . . .
H46A H 1.0055 0.0090 0.5776 0.037 Uiso 1 1 calc R . . . .
H46B H 0.9683 0.0664 0.5853 0.037 Uiso 1 1 calc R . . . .
C43B C 1.3162(10) 0.1030(3) 0.8436(2) 0.034(2) Uani 1 1 d . . . . .
H43E H 1.4193 0.1132 0.8452 0.041 Uiso 1 1 calc R . . . .
H43F H 1.2483 0.1321 0.8488 0.041 Uiso 1 1 calc R . . . .
C22B C 0.5028(10) 0.1722(3) 0.9461(2) 0.034(2) Uani 1 1 d . . . . .
H22E H 0.4016 0.1622 0.9420 0.041 Uiso 1 1 calc R . . . .
H22F H 0.5734 0.1444 0.9397 0.041 Uiso 1 1 calc R . . . .
C33F C 0.7579(11) 0.1076(3) 0.7480(2) 0.040(2) Uani 1 1 d . . . . .
H33A H 0.6819 0.0815 0.7507 0.048 Uiso 1 1 calc R . . . .
H33B H 0.8520 0.0925 0.7376 0.048 Uiso 1 1 calc R . . . .
C12B C 1.1097(10) 0.4017(4) 0.5897(2) 0.043(3) Uani 1 1 d . . . . .
H12E H 1.0265 0.3830 0.5825 0.052 Uiso 1 1 calc R . . . .
H12F H 1.0674 0.4341 0.5975 0.052 Uiso 1 1 calc R . . . .
C47F C 1.1125(10) 0.0270(3) 0.6230(2) 0.034(2) Uani 1 1 d . . . . .
H47A H 1.1956 0.0014 0.6213 0.041 Uiso 1 1 calc R . . . .
H47B H 1.1540 0.0582 0.6295 0.041 Uiso 1 1 calc R . . . .
C53B C 0.9145(11) 0.2445(3) 0.5089(3) 0.044(3) Uani 1 1 d . . . . .
H53E H 0.8211 0.2584 0.5206 0.052 Uiso 1 1 calc R . . . .
H53F H 0.8875 0.2254 0.4888 0.052 Uiso 1 1 calc R . . . .
C23F C 0.3818(10) 0.2629(3) 0.4158(2) 0.035(2) Uani 1 1 d . . . . .
H23A H 0.2779 0.2518 0.4185 0.042 Uiso 1 1 calc R . . . .
H23B H 0.4477 0.2328 0.4122 0.042 Uiso 1 1 calc R . . . .
C15B C 1.2498(11) 0.4555(4) 0.4872(3) 0.047(3) Uani 1 1 d . . . . .
H15E H 1.2276 0.4884 0.4713 0.056 Uiso 1 1 calc R . . . .
H15F H 1.3570 0.4540 0.4916 0.056 Uiso 1 1 calc R . . . .
C27F C 0.4952(12) 0.2115(4) 0.5525(3) 0.053(3) Uani 1 1 d . . . . .
H27A H 0.5783 0.1909 0.5419 0.063 Uiso 1 1 calc R . . . .
H27B H 0.4081 0.1897 0.5575 0.063 Uiso 1 1 calc R . . . .
C48B C 1.1612(12) 0.1587(4) 0.6702(2) 0.046(3) Uani 1 1 d . . . . .
H48E H 1.2523 0.1431 0.6587 0.055 Uiso 1 1 calc R . . . .
H48F H 1.0845 0.1327 0.6744 0.055 Uiso 1 1 calc R . . . .
C35F C 0.8539(10) 0.0801(3) 0.8150(3) 0.039(2) Uani 1 1 d . . . . .
H35A H 0.8719 0.0955 0.8377 0.047 Uiso 1 1 calc R . . . .
H35B H 0.9519 0.0693 0.8037 0.047 Uiso 1 1 calc R . . . .
C31F C 0.6757(12) 0.1433(4) 0.6819(3) 0.053(3) Uani 1 1 d . . . . .
H31A H 0.5963 0.1183 0.6848 0.064 Uiso 1 1 calc R . . . .
H31B H 0.7659 0.1272 0.6703 0.064 Uiso 1 1 calc R . . . .
C34F C 0.7812(11) 0.1213(4) 0.7863(2) 0.043(3) Uani 1 1 d . . . . .
H34A H 0.6831 0.1316 0.7978 0.052 Uiso 1 1 calc R . . . .
H34B H 0.8433 0.1515 0.7827 0.052 Uiso 1 1 calc R . . . .
C39B C 1.2946(10) 0.0280(3) 0.9836(2) 0.037(2) Uani 1 1 d . . . . .
H39E H 1.4028 0.0311 0.9853 0.044 Uiso 1 1 calc R . . . .
H39F H 1.2640 -0.0028 1.0010 0.044 Uiso 1 1 calc R . . . .
C30F C 0.6281(12) 0.1888(3) 0.6548(2) 0.048(3) Uani 1 1 d . . . . .
H30A H 0.7100 0.2129 0.6508 0.057 Uiso 1 1 calc R . . . .
H30B H 0.5415 0.2061 0.6671 0.057 Uiso 1 1 calc R . . . .
C50B C 1.0727(12) 0.1865(4) 0.6052(2) 0.048(3) Uani 1 1 d . . . . .
H50E H 1.1643 0.1702 0.5945 0.058 Uiso 1 1 calc R . . . .
H50F H 0.9965 0.1604 0.6105 0.058 Uiso 1 1 calc R . . . .
C14B C 1.1595(10) 0.4543(4) 0.5251(3) 0.043(3) Uani 1 1 d . . . . .
H14E H 1.1618 0.4881 0.5336 0.051 Uiso 1 1 calc R . . . .
H14F H 1.0546 0.4480 0.5215 0.051 Uiso 1 1 calc R . . . .
C49B C 1.1061(13) 0.2038(4) 0.6423(2) 0.052(3) Uani 1 1 d . . . . .
H49E H 1.0148 0.2197 0.6536 0.062 Uiso 1 1 calc R . . . .
H49F H 1.1829 0.2298 0.6374 0.062 Uiso 1 1 calc R . . . .
C46B C 1.2418(11) 0.1267(3) 0.7357(2) 0.040(2) Uani 1 1 d . . . . .
H46E H 1.3329 0.1104 0.7247 0.048 Uiso 1 1 calc R . . . .
H46F H 1.1623 0.1017 0.7386 0.048 Uiso 1 1 calc R . . . .
C52B C 0.9923(12) 0.2076(4) 0.5390(2) 0.051(3) Uani 1 1 d . . . . .
H52E H 1.0900 0.1965 0.5277 0.061 Uiso 1 1 calc R . . . .
H52F H 0.9322 0.1770 0.5457 0.061 Uiso 1 1 calc R . . . .
C16B C 1.2200(11) 0.4137(4) 0.4663(3) 0.052(3) Uani 1 1 d . . . . .
H16E H 1.2145 0.3816 0.4842 0.063 Uiso 1 1 calc R . . . .
H16F H 1.3042 0.4096 0.4474 0.063 Uiso 1 1 calc R . . . .
C21B C 0.5096(11) 0.1759(4) 0.9879(3) 0.045(3) Uani 1 1 d . . . . .
H21E H 0.4533 0.2072 0.9934 0.054 Uiso 1 1 calc R . . . .
H21F H 0.4589 0.1465 1.0027 0.054 Uiso 1 1 calc R . . . .
C47B C 1.1956(12) 0.1728(4) 0.7086(2) 0.049(3) Uani 1 1 d . . . . .
H47E H 1.2764 0.1972 0.7047 0.059 Uiso 1 1 calc R . . . .
H47F H 1.1062 0.1898 0.7198 0.059 Uiso 1 1 calc R . . . .
C51B C 1.0180(12) 0.2290(4) 0.5757(2) 0.050(3) Uani 1 1 d . . . . .
H51E H 1.0924 0.2557 0.5703 0.060 Uiso 1 1 calc R . . . .
H51F H 0.9238 0.2447 0.5855 0.060 Uiso 1 1 calc R . . . .
C36B C 0.7637(10) 0.3617(4) 0.4752(2) 0.044(3) Uani 1 1 d . . . . .
H36E H 0.7464 0.3947 0.4590 0.053 Uiso 1 1 calc R . . . .
H36F H 0.6737 0.3418 0.4753 0.053 Uiso 1 1 calc R . . . .
C18B C 1.0340(10) 0.3775(4) 0.4281(3) 0.044(3) Uani 1 1 d . . . . .
H18E H 1.1288 0.3600 0.4206 0.053 Uiso 1 1 calc R . . . .
H18F H 0.9868 0.3912 0.4045 0.053 Uiso 1 1 calc R . . . .
C29F C 0.5868(13) 0.1790(4) 0.6168(3) 0.055(3) Uani 1 1 d . . . . .
H29A H 0.6737 0.1620 0.6045 0.066 Uiso 1 1 calc R . . . .
H29B H 0.5055 0.1547 0.6208 0.066 Uiso 1 1 calc R . . . .
C26F C 0.4578(12) 0.2553(4) 0.5225(2) 0.048(3) Uani 1 1 d . . . . .
H26A H 0.3682 0.2743 0.5318 0.058 Uiso 1 1 calc R . . . .
H26B H 0.5409 0.2789 0.5186 0.058 Uiso 1 1 calc R . . . .
B2 B 0.5727(12) 0.3500(4) 1.2405(3) 0.035(3) Uani 1 1 d . . . . .
H2C H 0.6428 0.3773 1.2333 0.053 Uiso 1 1 calc GR . . . .
H2D H 0.6093 0.3260 1.2615 0.053 Uiso 1 1 calc GR . . . .
H2E H 0.4752 0.3646 1.2482 0.053 Uiso 1 1 calc GR . . . .
B1F B 0.7402(12) 0.1768(4) 0.2737(3) 0.036(3) Uani 1 1 d . . . . .
H1FC H 0.6362 0.1691 0.2718 0.053 Uiso 1 1 calc GR . . . .
H1FD H 0.8045 0.1467 0.2701 0.053 Uiso 1 1 calc GR . . . .
H1FE H 0.7681 0.2053 0.2543 0.053 Uiso 1 1 calc GR . . . .
B1B B 0.9765(12) 0.1482(4) 1.0570(3) 0.038(3) Uani 1 1 d . . . . .
H1BC H 0.9420 0.1196 1.0755 0.057 Uiso 1 1 calc GR . . . .
H1BD H 0.9182 0.1793 1.0613 0.057 Uiso 1 1 calc GR . . . .
H1BE H 1.0819 0.1531 1.0597 0.057 Uiso 1 1 calc GR . . . .
B2F B 0.8446(12) 0.0282(5) 0.9088(3) 0.042(3) Uani 1 1 d . . . . .
H2FC H 0.9164 0.0551 0.9024 0.062 Uiso 1 1 calc GR . . . .
H2FD H 0.8747 0.0050 0.9311 0.062 Uiso 1 1 calc GR . . . .
H2FE H 0.7457 0.0435 0.9144 0.062 Uiso 1 1 calc GR . . . .
B1 B 0.3294(13) 0.5279(4) 0.6153(3) 0.039(3) Uani 1 1 d . . . . .
H1C H 0.3504 0.5576 0.5963 0.058 Uiso 1 1 calc GR . . . .
H1D H 0.2254 0.5191 0.6148 0.058 Uiso 1 1 calc GR . . . .
H1E H 0.3950 0.4989 0.6096 0.058 Uiso 1 1 calc GR . . . .
B2B B 0.8565(14) 0.2895(5) 0.4160(3) 0.051(3) Uani 1 1 d . . . . .
H2BC H 0.9445 0.2718 0.4055 0.076 Uiso 1 1 calc GR . . . .
H2BD H 0.8107 0.3124 0.3957 0.076 Uiso 1 1 calc GR . . . .
H2BE H 0.7848 0.2644 0.4279 0.076 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1F C19F 1.802(8) . ?
P1F C1F 1.805(8) . ?
P1F C37F 1.814(9) . ?
P1F B1F 1.907(10) . ?
P1 C37 1.801(8) . ?
P1 C1 1.825(8) . ?
P1 C19 1.827(8) . ?
P1 B1 1.903(10) . ?
P2 C36 1.819(8) . ?
P2 C18 1.825(8) . ?
P2 C54 1.831(8) . ?
P2 B2 1.903(9) . ?
P2F C36F 1.825(9) . ?
P2F C54F 1.830(8) . ?
P2F C18F 1.819(8) . ?
P2F B2F 1.910(10) . ?
P1B C37B 1.814(8) . ?
P1B C1B 1.827(8) . ?
P1B C19B 1.817(8) . ?
P1B B1B 1.903(10) . ?
P2B C54B 1.817(9) . ?
P2B C36B 1.779(10) . ?
P2B C18B 1.822(9) . ?
P2B B2B 1.920(10) . ?
C19F H19A 0.9900 . ?
C19F H19B 0.9900 . ?
C19F C20F 1.535(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.541(11) . ?
C2 C1 1.521(10) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C2F 1.532(11) . ?
C3F C4F 1.510(11) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.517(11) . ?
C21 C20 1.524(11) . ?
C35B H35E 0.9900 . ?
C35B H35F 0.9900 . ?
C35B C34B 1.504(11) . ?
C35B C36B 1.543(11) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.540(11) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C13 1.523(10) . ?
C14 C15 1.502(11) . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 C40 1.536(11) . ?
C41 C42 1.525(11) . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.526(11) . ?
C39 C38 1.523(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(11) . ?
C7 C6 1.517(11) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13 1.509(11) . ?
C12 C11 1.507(10) . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C49 1.513(11) . ?
C50 C51 1.528(11) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C47 1.515(11) . ?
C48 C49 1.517(11) . ?
C30B H30E 0.9900 . ?
C30B H30F 0.9900 . ?
C30B C29B 1.515(11) . ?
C30B C31B 1.503(11) . ?
C27B H27E 0.9900 . ?
C27B H27F 0.9900 . ?
C27B C26B 1.517(11) . ?
C27B C28B 1.496(10) . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 C51 1.528(11) . ?
C52 C53 1.524(11) . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C33 1.533(11) . ?
C32 C31 1.522(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.517(11) . ?
C5 C6 1.519(11) . ?
C20F H20A 0.9900 . ?
C20F H20B 0.9900 . ?
C20F C21F 1.528(11) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.534(11) . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C34 1.524(11) . ?
C35 C36 1.515(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.515(10) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C31 1.529(11) . ?
C30 C29 1.521(11) . ?
C32B H32E 0.9900 . ?
C32B H32F 0.9900 . ?
C32B C33B 1.507(11) . ?
C32B C31B 1.516(11) . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34 1.518(11) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C5B 1.515(11) . ?
C6B C7B 1.514(11) . ?
C26B H26E 0.9900 . ?
C26B H26F 0.9900 . ?
C26B C25B 1.516(11) . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C46 1.503(11) . ?
C12F H12A 0.9900 . ?
C12F H12B 0.9900 . ?
C12F C13F 1.513(11) . ?
C12F C11F 1.513(11) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C6F C5F 1.515(11) . ?
C6F C7F 1.532(11) . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.509(11) . ?
C24B H24E 0.9900 . ?
C24B H24F 0.9900 . ?
C24B C25B 1.530(11) . ?
C24B C23B 1.531(11) . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C28B H28E 0.9900 . ?
C28B H28F 0.9900 . ?
C28B C29B 1.498(11) . ?
C13F H13A 0.9900 . ?
C13F H13B 0.9900 . ?
C13F C14F 1.520(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.511(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43 1.512(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C29B H29E 0.9900 . ?
C29B H29F 0.9900 . ?
C14F H14A 0.9900 . ?
C14F H14B 0.9900 . ?
C14F C15F 1.532(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C2F C1F 1.529(10) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C5F C4F 1.534(11) . ?
C25B H25E 0.9900 . ?
C25B H25F 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.519(11) . ?
C25F H25A 0.9900 . ?
C25F H25B 0.9900 . ?
C25F C24F 1.510(12) . ?
C25F C26F 1.503(12) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C25 1.505(11) . ?
C26 C27 1.521(11) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C37B H37E 0.9900 . ?
C37B H37F 0.9900 . ?
C37B C38B 1.523(11) . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44 1.537(11) . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C46 C45 1.509(11) . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.543(11) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.520(11) . ?
C17 C16 1.529(11) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C10 1.503(11) . ?
C50F H50A 0.9900 . ?
C50F H50B 0.9900 . ?
C50F C51F 1.512(11) . ?
C50F C49F 1.514(11) . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.525(11) . ?
C4B C3B 1.513(11) . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.523(11) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.520(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(11) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C33B C34B 1.539(11) . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C37F H37A 0.9900 . ?
C37F H37B 0.9900 . ?
C37F C38F 1.536(12) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.526(11) . ?
C17F H17A 0.9900 . ?
C17F H17B 0.9900 . ?
C17F C16F 1.548(11) . ?
C17F C18F 1.517(11) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C43F H43A 0.9900 . ?
C43F H43B 0.9900 . ?
C43F C42F 1.510(11) . ?
C43F C44F 1.535(12) . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C8F C7F 1.518(11) . ?
C8F C9F 1.523(11) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C2B 1.522(11) . ?
C23B H23E 0.9900 . ?
C23B H23F 0.9900 . ?
C23B C22B 1.524(11) . ?
C11F H11A 0.9900 . ?
C11F H11B 0.9900 . ?
C11F C10F 1.528(11) . ?
C34B H34E 0.9900 . ?
C34B H34F 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C53 C54 1.531(11) . ?
C48F H48A 0.9900 . ?
C48F H48B 0.9900 . ?
C48F C49F 1.514(12) . ?
C48F C47F 1.511(12) . ?
C45F H45A 0.9900 . ?
C45F H45B 0.9900 . ?
C45F C44F 1.515(11) . ?
C45F C46F 1.519(11) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C19B H19E 0.9900 . ?
C19B H19F 0.9900 . ?
C19B C20B 1.528(12) . ?
C22F H22A 0.9900 . ?
C22F H22B 0.9900 . ?
C22F C21F 1.526(12) . ?
C22F C23F 1.518(12) . ?
C10F H10A 0.9900 . ?
C10F H10B 0.9900 . ?
C10F C9F 1.521(11) . ?
C52F H52A 0.9900 . ?
C52F H52B 0.9900 . ?
C52F C53F 1.522(11) . ?
C52F C51F 1.517(12) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C8B 1.517(11) . ?
C9B C10B 1.515(12) . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C29 1.529(11) . ?
C28 C27 1.525(11) . ?
C36F H36A 0.9900 . ?
C36F H36B 0.9900 . ?
C36F C35F 1.545(12) . ?
C54F H54A 0.9900 . ?
C54F H54B 0.9900 . ?
C54F C53F 1.535(11) . ?
C24F H24A 0.9900 . ?
C24F H24B 0.9900 . ?
C24F C23F 1.509(12) . ?
C38B H38E 0.9900 . ?
C38B H38F 0.9900 . ?
C38B C39B 1.524(12) . ?
C53F H53A 0.9900 . ?
C53F H53B 0.9900 . ?
C54B H54E 0.9900 . ?
C54B H54F 0.9900 . ?
C54B C53B 1.534(13) . ?
C31B H31E 0.9900 . ?
C31B H31F 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C7B 1.507(11) . ?
C13B H13E 0.9900 . ?
C13B H13F 0.9900 . ?
C13B C12B 1.508(12) . ?
C13B C14B 1.508(12) . ?
C39F H39A 0.9900 . ?
C39F H39B 0.9900 . ?
C39F C38F 1.533(11) . ?
C39F C40F 1.501(12) . ?
C42B H42E 0.9900 . ?
C42B H42F 0.9900 . ?
C42B C41B 1.511(11) . ?
C42B C43B 1.517(12) . ?
C45B H45E 0.9900 . ?
C45B H45F 0.9900 . ?
C45B C44B 1.512(12) . ?
C45B C46B 1.539(12) . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C16F H16A 0.9900 . ?
C16F H16B 0.9900 . ?
C16F C15F 1.539(11) . ?
C40B H40E 0.9900 . ?
C40B H40F 0.9900 . ?
C40B C41B 1.531(12) . ?
C40B C39B 1.521(12) . ?
C51F H51A 0.9900 . ?
C51F H51B 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C21F H21A 0.9900 . ?
C21F H21B 0.9900 . ?
C42F H42A 0.9900 . ?
C42F H42B 0.9900 . ?
C42F C41F 1.535(12) . ?
C17B H17E 0.9900 . ?
C17B H17F 0.9900 . ?
C17B C16B 1.549(13) . ?
C17B C18B 1.499(12) . ?
C41F H41A 0.9900 . ?
C41F H41B 0.9900 . ?
C41F C40F 1.534(12) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C15F H15A 0.9900 . ?
C15F H15B 0.9900 . ?
C49F H49A 0.9900 . ?
C49F H49B 0.9900 . ?
C9F H9FA 0.9900 . ?
C9F H9FB 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C10B H10E 0.9900 . ?
C10B H10F 0.9900 . ?
C10B C11B 1.500(12) . ?
C32F H32A 0.9900 . ?
C32F H32B 0.9900 . ?
C32F C33F 1.511(12) . ?
C32F C31F 1.496(12) . ?
C44B H44E 0.9900 . ?
C44B H44F 0.9900 . ?
C44B C43B 1.527(11) . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
C11B C12B 1.509(12) . ?
C38F H38A 0.9900 . ?
C38F H38B 0.9900 . ?
C18F H18A 0.9900 . ?
C18F H18B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C44F H44A 0.9900 . ?
C44F H44B 0.9900 . ?
C20B H20E 0.9900 . ?
C20B H20F 0.9900 . ?
C20B C21B 1.490(13) . ?
C28F H28A 0.9900 . ?
C28F H28B 0.9900 . ?
C28F C27F 1.514(13) . ?
C28F C29F 1.499(13) . ?
C41B H41E 0.9900 . ?
C41B H41F 0.9900 . ?
C40F H40A 0.9900 . ?
C40F H40B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C46F H46A 0.9900 . ?
C46F H46B 0.9900 . ?
C46F C47F 1.533(11) . ?
C43B H43E 0.9900 . ?
C43B H43F 0.9900 . ?
C22B H22E 0.9900 . ?
C22B H22F 0.9900 . ?
C22B C21B 1.520(12) . ?
C33F H33A 0.9900 . ?
C33F H33B 0.9900 . ?
C33F C34F 1.503(12) . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C47F H47A 0.9900 . ?
C47F H47B 0.9900 . ?
C53B H53E 0.9900 . ?
C53B H53F 0.9900 . ?
C53B C52B 1.534(12) . ?
C23F H23A 0.9900 . ?
C23F H23B 0.9900 . ?
C15B H15E 0.9900 . ?
C15B H15F 0.9900 . ?
C15B C14B 1.527(12) . ?
C15B C16B 1.472(13) . ?
C27F H27A 0.9900 . ?
C27F H27B 0.9900 . ?
C27F C26F 1.505(13) . ?
C48B H48E 0.9900 . ?
C48B H48F 0.9900 . ?
C48B C49B 1.531(12) . ?
C48B C47B 1.534(12) . ?
C35F H35A 0.9900 . ?
C35F H35B 0.9900 . ?
C35F C34F 1.544(12) . ?
C31F H31A 0.9900 . ?
C31F H31B 0.9900 . ?
C31F C30F 1.500(13) . ?
C34F H34A 0.9900 . ?
C34F H34B 0.9900 . ?
C39B H39E 0.9900 . ?
C39B H39F 0.9900 . ?
C30F H30A 0.9900 . ?
C30F H30B 0.9900 . ?
C30F C29F 1.502(12) . ?
C50B H50E 0.9900 . ?
C50B H50F 0.9900 . ?
C50B C49B 1.526(12) . ?
C50B C51B 1.519(12) . ?
C14B H14E 0.9900 . ?
C14B H14F 0.9900 . ?
C49B H49E 0.9900 . ?
C49B H49F 0.9900 . ?
C46B H46E 0.9900 . ?
C46B H46F 0.9900 . ?
C46B C47B 1.509(12) . ?
C52B H52E 0.9900 . ?
C52B H52F 0.9900 . ?
C52B C51B 1.544(13) . ?
C16B H16E 0.9900 . ?
C16B H16F 0.9900 . ?
C21B H21E 0.9900 . ?
C21B H21F 0.9900 . ?
C47B H47E 0.9900 . ?
C47B H47F 0.9900 . ?
C51B H51E 0.9900 . ?
C51B H51F 0.9900 . ?
C36B H36E 0.9900 . ?
C36B H36F 0.9900 . ?
C18B H18E 0.9900 . ?
C18B H18F 0.9900 . ?
C29F H29A 0.9900 . ?
C29F H29B 0.9900 . ?
C26F H26A 0.9900 . ?
C26F H26B 0.9900 . ?
B2 H2C 0.9800 . ?
B2 H2D 0.9800 . ?
B2 H2E 0.9800 . ?
B1F H1FC 0.9800 . ?
B1F H1FD 0.9800 . ?
B1F H1FE 0.9800 . ?
B1B H1BC 0.9800 . ?
B1B H1BD 0.9800 . ?
B1B H1BE 0.9800 . ?
B2F H2FC 0.9800 . ?
B2F H2FD 0.9800 . ?
B2F H2FE 0.9800 . ?
B1 H1C 0.9800 . ?
B1 H1D 0.9800 . ?
B1 H1E 0.9800 . ?
B2B H2BC 0.9800 . ?
B2B H2BD 0.9800 . ?
B2B H2BE 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19F P1F C1F 106.9(4) . . ?
C19F P1F C37F 101.7(4) . . ?
C19F P1F B1F 116.0(4) . . ?
C1F P1F C37F 110.0(4) . . ?
C1F P1F B1F 110.7(4) . . ?
C37F P1F B1F 111.1(4) . . ?
C37 P1 C1 106.6(4) . . ?
C37 P1 C19 103.9(4) . . ?
C37 P1 B1 114.4(4) . . ?
C1 P1 C19 107.2(4) . . ?
C1 P1 B1 111.5(4) . . ?
C19 P1 B1 112.7(5) . . ?
C36 P2 C18 103.7(4) . . ?
C36 P2 C54 109.3(4) . . ?
C36 P2 B2 113.2(4) . . ?
C18 P2 C54 107.8(4) . . ?
C18 P2 B2 112.8(4) . . ?
C54 P2 B2 109.6(5) . . ?
C36F P2F C54F 108.2(4) . . ?
C36F P2F B2F 109.4(5) . . ?
C54F P2F B2F 114.7(4) . . ?
C18F P2F C36F 108.1(4) . . ?
C18F P2F C54F 103.3(4) . . ?
C18F P2F B2F 112.8(5) . . ?
C37B P1B C1B 105.7(4) . . ?
C37B P1B C19B 104.4(4) . . ?
C37B P1B B1B 115.1(4) . . ?
C1B P1B B1B 112.2(4) . . ?
C19B P1B C1B 105.8(4) . . ?
C19B P1B B1B 112.8(4) . . ?
C54B P2B C18B 111.3(5) . . ?
C54B P2B B2B 112.2(5) . . ?
C36B P2B C54B 107.1(4) . . ?
C36B P2B C18B 105.8(5) . . ?
C36B P2B B2B 113.9(5) . . ?
C18B P2B B2B 106.4(5) . . ?
P1F C19F H19A 108.3 . . ?
P1F C19F H19B 108.3 . . ?
H19A C19F H19B 107.4 . . ?
C20F C19F P1F 115.8(5) . . ?
C20F C19F H19A 108.3 . . ?
C20F C19F H19B 108.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.6(6) . . ?
H3FA C3F H3FB 107.8 . . ?
C2F C3F H3FA 109.0 . . ?
C2F C3F H3FB 109.0 . . ?
C4F C3F H3FA 109.0 . . ?
C4F C3F H3FB 109.0 . . ?
C4F C3F C2F 113.1(6) . . ?
H21C C21 H21D 107.6 . . ?
C22 C21 H21C 108.7 . . ?
C22 C21 H21D 108.7 . . ?
C22 C21 C20 114.2(7) . . ?
C20 C21 H21C 108.7 . . ?
C20 C21 H21D 108.7 . . ?
H35E C35B H35F 107.8 . . ?
C34B C35B H35E 109.0 . . ?
C34B C35B H35F 109.0 . . ?
C34B C35B C36B 112.8(7) . . ?
C36B C35B H35E 109.0 . . ?
C36B C35B H35F 109.0 . . ?
C21 C22 H22C 109.1 . . ?
C21 C22 H22D 109.1 . . ?
C21 C22 C23 112.7(6) . . ?
H22C C22 H22D 107.8 . . ?
C23 C22 H22C 109.1 . . ?
C23 C22 H22D 109.1 . . ?
H14C C14 H14D 107.5 . . ?
C13 C14 H14C 108.5 . . ?
C13 C14 H14D 108.5 . . ?
C15 C14 H14C 108.5 . . ?
C15 C14 H14D 108.5 . . ?
C15 C14 C13 114.9(7) . . ?
H41C C41 H41D 107.6 . . ?
C40 C41 H41C 108.7 . . ?
C40 C41 H41D 108.7 . . ?
C42 C41 H41C 108.7 . . ?
C42 C41 H41D 108.7 . . ?
C42 C41 C40 114.2(7) . . ?
H39C C39 H39D 107.5 . . ?
C40 C39 H39C 108.5 . . ?
C40 C39 H39D 108.5 . . ?
C38 C39 H39C 108.5 . . ?
C38 C39 H39D 108.5 . . ?
C38 C39 C40 115.0(7) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.4(7) . . ?
H12C C12 H12D 107.5 . . ?
C13 C12 H12C 108.5 . . ?
C13 C12 H12D 108.5 . . ?
C11 C12 H12C 108.5 . . ?
C11 C12 H12D 108.5 . . ?
C11 C12 C13 115.3(6) . . ?
H50C C50 H50D 107.6 . . ?
C49 C50 H50C 108.7 . . ?
C49 C50 H50D 108.7 . . ?
C49 C50 C51 114.1(7) . . ?
C51 C50 H50C 108.7 . . ?
C51 C50 H50D 108.7 . . ?
C14 C13 H13C 108.8 . . ?
C14 C13 H13D 108.8 . . ?
C12 C13 C14 113.8(6) . . ?
C12 C13 H13C 108.8 . . ?
C12 C13 H13D 108.8 . . ?
H13C C13 H13D 107.7 . . ?
H48C C48 H48D 107.7 . . ?
C47 C48 H48C 108.8 . . ?
C47 C48 H48D 108.8 . . ?
C47 C48 C49 113.9(7) . . ?
C49 C48 H48C 108.8 . . ?
C49 C48 H48D 108.8 . . ?
H30E C30B H30F 107.4 . . ?
C29B C30B H30E 108.3 . . ?
C29B C30B H30F 108.3 . . ?
C31B C30B H30E 108.3 . . ?
C31B C30B H30F 108.3 . . ?
C31B C30B C29B 116.0(7) . . ?
H27E C27B H27F 107.4 . . ?
C26B C27B H27E 108.3 . . ?
C26B C27B H27F 108.3 . . ?
C28B C27B H27E 108.3 . . ?
C28B C27B H27F 108.3 . . ?
C28B C27B C26B 115.9(7) . . ?
H52C C52 H52D 107.4 . . ?
C51 C52 H52C 108.3 . . ?
C51 C52 H52D 108.3 . . ?
C53 C52 H52C 108.3 . . ?
C53 C52 H52D 108.3 . . ?
C53 C52 C51 116.0(7) . . ?
C41 C40 H40C 108.8 . . ?
C41 C40 H40D 108.8 . . ?
C39 C40 C41 114.0(7) . . ?
C39 C40 H40C 108.8 . . ?
C39 C40 H40D 108.8 . . ?
H40C C40 H40D 107.7 . . ?
H32C C32 H32D 107.9 . . ?
C33 C32 H32C 109.1 . . ?
C33 C32 H32D 109.1 . . ?
C31 C32 H32C 109.1 . . ?
C31 C32 H32D 109.1 . . ?
C31 C32 C33 112.4(7) . . ?
H5A C5 H5B 107.7 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C4 C5 C6 113.9(7) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C19F C20F H20A 108.8 . . ?
C19F C20F H20B 108.8 . . ?
H20A C20F H20B 107.7 . . ?
C21F C20F C19F 113.8(7) . . ?
C21F C20F H20A 108.8 . . ?
C21F C20F H20B 108.8 . . ?
C14 C15 H15C 108.5 . . ?
C14 C15 H15D 108.5 . . ?
C14 C15 C16 115.0(7) . . ?
H15C C15 H15D 107.5 . . ?
C16 C15 H15C 108.5 . . ?
C16 C15 H15D 108.5 . . ?
H35C C35 H35D 107.2 . . ?
C34 C35 H35C 107.9 . . ?
C34 C35 H35D 107.9 . . ?
C36 C35 H35C 107.9 . . ?
C36 C35 H35D 107.9 . . ?
C36 C35 C34 117.5(7) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C3 C4 C5 113.9(6) . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H30C C30 H30D 107.9 . . ?
C31 C30 H30C 109.1 . . ?
C31 C30 H30D 109.1 . . ?
C29 C30 H30C 109.1 . . ?
C29 C30 H30D 109.1 . . ?
C29 C30 C31 112.4(7) . . ?
H32E C32B H32F 107.6 . . ?
C33B C32B H32E 108.7 . . ?
C33B C32B H32F 108.7 . . ?
C33B C32B C31B 114.4(7) . . ?
C31B C32B H32E 108.7 . . ?
C31B C32B H32F 108.7 . . ?
C32 C33 H33C 108.7 . . ?
C32 C33 H33D 108.7 . . ?
H33C C33 H33D 107.6 . . ?
C34 C33 C32 114.3(7) . . ?
C34 C33 H33C 108.7 . . ?
C34 C33 H33D 108.7 . . ?
H6BA C6B H6BB 107.6 . . ?
C5B C6B H6BA 108.7 . . ?
C5B C6B H6BB 108.7 . . ?
C7B C6B H6BA 108.7 . . ?
C7B C6B H6BB 108.7 . . ?
C7B C6B C5B 114.2(7) . . ?
C27B C26B H26E 108.6 . . ?
C27B C26B H26F 108.6 . . ?
H26E C26B H26F 107.6 . . ?
C25B C26B C27B 114.5(7) . . ?
C25B C26B H26E 108.6 . . ?
C25B C26B H26F 108.6 . . ?
C48 C47 H47C 108.1 . . ?
C48 C47 H47D 108.1 . . ?
H47C C47 H47D 107.3 . . ?
C46 C47 C48 116.7(7) . . ?
C46 C47 H47C 108.1 . . ?
C46 C47 H47D 108.1 . . ?
H12A C12F H12B 107.5 . . ?
C13F C12F H12A 108.4 . . ?
C13F C12F H12B 108.4 . . ?
C11F C12F H12A 108.4 . . ?
C11F C12F H12B 108.4 . . ?
C11F C12F C13F 115.4(7) . . ?
H6FA C6F H6FB 107.5 . . ?
C5F C6F H6FA 108.5 . . ?
C5F C6F H6FB 108.5 . . ?
C5F C6F C7F 115.1(7) . . ?
C7F C6F H6FA 108.5 . . ?
C7F C6F H6FB 108.5 . . ?
P1 C37 H37C 108.4 . . ?
P1 C37 H37D 108.4 . . ?
H37C C37 H37D 107.5 . . ?
C38 C37 P1 115.4(6) . . ?
C38 C37 H37C 108.4 . . ?
C38 C37 H37D 108.4 . . ?
H24E C24B H24F 107.6 . . ?
C25B C24B H24E 108.6 . . ?
C25B C24B H24F 108.6 . . ?
C25B C24B C23B 114.5(7) . . ?
C23B C24B H24E 108.6 . . ?
C23B C24B H24F 108.6 . . ?
C35 C34 H34C 108.9 . . ?
C35 C34 H34D 108.9 . . ?
C33 C34 C35 113.4(7) . . ?
C33 C34 H34C 108.9 . . ?
C33 C34 H34D 108.9 . . ?
H34C C34 H34D 107.7 . . ?
C27B C28B H28E 108.2 . . ?
C27B C28B H28F 108.2 . . ?
C27B C28B C29B 116.2(7) . . ?
H28E C28B H28F 107.4 . . ?
C29B C28B H28E 108.2 . . ?
C29B C28B H28F 108.2 . . ?
C12F C13F H13A 108.8 . . ?
C12F C13F H13B 108.8 . . ?
C12F C13F C14F 114.0(7) . . ?
H13A C13F H13B 107.7 . . ?
C14F C13F H13A 108.8 . . ?
C14F C13F H13B 108.8 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C7 115.1(7) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C7 C6 C5 114.7(7) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C39 C38 H38C 108.6 . . ?
C39 C38 H38D 108.6 . . ?
C37 C38 C39 114.5(7) . . ?
C37 C38 H38C 108.6 . . ?
C37 C38 H38D 108.6 . . ?
H38C C38 H38D 107.6 . . ?
C41 C42 H42C 108.7 . . ?
C41 C42 H42D 108.7 . . ?
H42C C42 H42D 107.6 . . ?
C43 C42 C41 114.2(7) . . ?
C43 C42 H42C 108.7 . . ?
C43 C42 H42D 108.7 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 C2 113.5(6) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C30B C29B H29E 108.4 . . ?
C30B C29B H29F 108.4 . . ?
C28B C29B C30B 115.5(7) . . ?
C28B C29B H29E 108.4 . . ?
C28B C29B H29F 108.4 . . ?
H29E C29B H29F 107.5 . . ?
C13F C14F H14A 108.8 . . ?
C13F C14F H14B 108.8 . . ?
C13F C14F C15F 113.9(7) . . ?
H14A C14F H14B 107.7 . . ?
C15F C14F H14A 108.8 . . ?
C15F C14F H14B 108.8 . . ?
P1 C1 H1A 108.0 . . ?
P1 C1 H1B 108.0 . . ?
C2 C1 P1 117.1(6) . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
C3F C2F H2FA 108.8 . . ?
C3F C2F H2FB 108.8 . . ?
H2FA C2F H2FB 107.7 . . ?
C1F C2F C3F 113.8(6) . . ?
C1F C2F H2FA 108.8 . . ?
C1F C2F H2FB 108.8 . . ?
C6F C5F H5FA 109.0 . . ?
C6F C5F H5FB 109.0 . . ?
C6F C5F C4F 112.9(7) . . ?
H5FA C5F H5FB 107.8 . . ?
C4F C5F H5FA 109.0 . . ?
C4F C5F H5FB 109.0 . . ?
C26B C25B C24B 113.6(7) . . ?
C26B C25B H25E 108.8 . . ?
C26B C25B H25F 108.8 . . ?
C24B C25B H25E 108.8 . . ?
C24B C25B H25F 108.8 . . ?
H25E C25B H25F 107.7 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 C22 114.6(7) . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
H25A C25F H25B 107.2 . . ?
C24F C25F H25A 108.0 . . ?
C24F C25F H25B 108.0 . . ?
C26F C25F H25A 108.0 . . ?
C26F C25F H25B 108.0 . . ?
C26F C25F C24F 117.3(7) . . ?
H26C C26 H26D 107.5 . . ?
C25 C26 H26C 108.5 . . ?
C25 C26 H26D 108.5 . . ?
C25 C26 C27 115.1(7) . . ?
C27 C26 H26C 108.5 . . ?
C27 C26 H26D 108.5 . . ?
C3F C4F C5F 115.0(7) . . ?
C3F C4F H4FA 108.5 . . ?
C3F C4F H4FB 108.5 . . ?
C5F C4F H4FA 108.5 . . ?
C5F C4F H4FB 108.5 . . ?
H4FA C4F H4FB 107.5 . . ?
P1B C37B H37E 108.8 . . ?
P1B C37B H37F 108.8 . . ?
H37E C37B H37F 107.7 . . ?
C38B C37B P1B 113.6(6) . . ?
C38B C37B H37E 108.8 . . ?
C38B C37B H37F 108.8 . . ?
C42 C43 H43C 108.7 . . ?
C42 C43 H43D 108.7 . . ?
C42 C43 C44 114.3(7) . . ?
H43C C43 H43D 107.6 . . ?
C44 C43 H43C 108.7 . . ?
C44 C43 H43D 108.7 . . ?
C47 C46 H46C 108.8 . . ?
C47 C46 H46D 108.8 . . ?
C47 C46 C45 113.9(7) . . ?
H46C C46 H46D 107.7 . . ?
C45 C46 H46C 108.8 . . ?
C45 C46 H46D 108.8 . . ?
P1 C19 H19C 108.1 . . ?
P1 C19 H19D 108.1 . . ?
H19C C19 H19D 107.3 . . ?
C20 C19 P1 116.6(6) . . ?
C20 C19 H19C 108.1 . . ?
C20 C19 H19D 108.1 . . ?
H17C C17 H17D 107.7 . . ?
C18 C17 H17C 108.9 . . ?
C18 C17 H17D 108.9 . . ?
C18 C17 C16 113.5(7) . . ?
C16 C17 H17C 108.9 . . ?
C16 C17 H17D 108.9 . . ?
C12 C11 H11C 109.0 . . ?
C12 C11 H11D 109.0 . . ?
H11C C11 H11D 107.8 . . ?
C10 C11 C12 113.1(7) . . ?
C10 C11 H11C 109.0 . . ?
C10 C11 H11D 109.0 . . ?
H50A C50F H50B 107.8 . . ?
C51F C50F H50A 109.0 . . ?
C51F C50F H50B 109.0 . . ?
C51F C50F C49F 112.9(7) . . ?
C49F C50F H50A 109.0 . . ?
C49F C50F H50B 109.0 . . ?
C50 C49 C48 114.7(7) . . ?
C50 C49 H49C 108.6 . . ?
C50 C49 H49D 108.6 . . ?
C48 C49 H49C 108.6 . . ?
C48 C49 H49D 108.6 . . ?
H49C C49 H49D 107.6 . . ?
H4BA C4B H4BB 107.6 . . ?
C5B C4B H4BA 108.7 . . ?
C5B C4B H4BB 108.7 . . ?
C3B C4B H4BA 108.7 . . ?
C3B C4B H4BB 108.7 . . ?
C3B C4B C5B 114.3(7) . . ?
C43 C44 H44C 108.8 . . ?
C43 C44 H44D 108.8 . . ?
H44C C44 H44D 107.7 . . ?
C45 C44 C43 113.8(7) . . ?
C45 C44 H44C 108.8 . . ?
C45 C44 H44D 108.8 . . ?
P1F C1F H1FA 107.8 . . ?
P1F C1F H1FB 107.8 . . ?
C2F C1F P1F 118.2(6) . . ?
C2F C1F H1FA 107.8 . . ?
C2F C1F H1FB 107.8 . . ?
H1FA C1F H1FB 107.1 . . ?
P1B C1B H1BA 108.3 . . ?
P1B C1B H1BB 108.3 . . ?
H1BA C1B H1BB 107.4 . . ?
C2B C1B P1B 116.0(6) . . ?
C2B C1B H1BA 108.3 . . ?
C2B C1B H1BB 108.3 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C8 C9 C10 114.2(7) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C32B C33B H33E 108.8 . . ?
C32B C33B H33F 108.8 . . ?
C32B C33B C34B 113.9(7) . . ?
H33E C33B H33F 107.7 . . ?
C34B C33B H33E 108.8 . . ?
C34B C33B H33F 108.8 . . ?
P2 C36 H36C 107.7 . . ?
P2 C36 H36D 107.7 . . ?
C35 C36 P2 118.3(6) . . ?
C35 C36 H36C 107.7 . . ?
C35 C36 H36D 107.7 . . ?
H36C C36 H36D 107.1 . . ?
P2 C18 H18C 108.5 . . ?
P2 C18 H18D 108.5 . . ?
C17 C18 P2 114.9(6) . . ?
C17 C18 H18C 108.5 . . ?
C17 C18 H18D 108.5 . . ?
H18C C18 H18D 107.5 . . ?
P1F C37F H37A 108.4 . . ?
P1F C37F H37B 108.4 . . ?
H37A C37F H37B 107.5 . . ?
C38F C37F P1F 115.3(6) . . ?
C38F C37F H37A 108.4 . . ?
C38F C37F H37B 108.4 . . ?
C11 C10 C9 116.0(7) . . ?
C11 C10 H10C 108.3 . . ?
C11 C10 H10D 108.3 . . ?
C9 C10 H10C 108.3 . . ?
C9 C10 H10D 108.3 . . ?
H10C C10 H10D 107.4 . . ?
C23 C24 H24C 109.0 . . ?
C23 C24 H24D 109.0 . . ?
C23 C24 C25 113.1(7) . . ?
H24C C24 H24D 107.8 . . ?
C25 C24 H24C 109.0 . . ?
C25 C24 H24D 109.0 . . ?
H17A C17F H17B 107.6 . . ?
C16F C17F H17A 108.7 . . ?
C16F C17F H17B 108.7 . . ?
C18F C17F H17A 108.7 . . ?
C18F C17F H17B 108.7 . . ?
C18F C17F C16F 114.1(7) . . ?
C32 C31 C30 114.5(7) . . ?
C32 C31 H31C 108.6 . . ?
C32 C31 H31D 108.6 . . ?
C30 C31 H31C 108.6 . . ?
C30 C31 H31D 108.6 . . ?
H31C C31 H31D 107.6 . . ?
C46 C45 C44 116.3(7) . . ?
C46 C45 H45C 108.2 . . ?
C46 C45 H45D 108.2 . . ?
C44 C45 H45C 108.2 . . ?
C44 C45 H45D 108.2 . . ?
H45C C45 H45D 107.4 . . ?
H43A C43F H43B 107.7 . . ?
C42F C43F H43A 108.9 . . ?
C42F C43F H43B 108.9 . . ?
C42F C43F C44F 113.3(7) . . ?
C44F C43F H43A 108.9 . . ?
C44F C43F H43B 108.9 . . ?
C50 C51 H51C 108.9 . . ?
C50 C51 H51D 108.9 . . ?
C52 C51 C50 113.2(7) . . ?
C52 C51 H51C 108.9 . . ?
C52 C51 H51D 108.9 . . ?
H51C C51 H51D 107.8 . . ?
C15 C16 H16C 108.4 . . ?
C15 C16 H16D 108.4 . . ?
C17 C16 C15 115.4(7) . . ?
C17 C16 H16C 108.4 . . ?
C17 C16 H16D 108.4 . . ?
H16C C16 H16D 107.5 . . ?
C6B C5B C4B 114.1(7) . . ?
C6B C5B H5BA 108.7 . . ?
C6B C5B H5BB 108.7 . . ?
C4B C5B H5BA 108.7 . . ?
C4B C5B H5BB 108.7 . . ?
H5BA C5B H5BB 107.6 . . ?
H8FA C8F H8FB 107.7 . . ?
C7F C8F H8FA 108.8 . . ?
C7F C8F H8FB 108.8 . . ?
C7F C8F C9F 113.7(7) . . ?
C9F C8F H8FA 108.8 . . ?
C9F C8F H8FB 108.8 . . ?
C4B C3B H3BA 108.9 . . ?
C4B C3B H3BB 108.9 . . ?
C4B C3B C2B 113.5(7) . . ?
H3BA C3B H3BB 107.7 . . ?
C2B C3B H3BA 108.9 . . ?
C2B C3B H3BB 108.9 . . ?
C24B C23B H23E 109.1 . . ?
C24B C23B H23F 109.1 . . ?
H23E C23B H23F 107.9 . . ?
C22B C23B C24B 112.4(7) . . ?
C22B C23B H23E 109.1 . . ?
C22B C23B H23F 109.1 . . ?
C12F C11F H11A 108.8 . . ?
C12F C11F H11B 108.8 . . ?
C12F C11F C10F 113.8(7) . . ?
H11A C11F H11B 107.7 . . ?
C10F C11F H11A 108.8 . . ?
C10F C11F H11B 108.8 . . ?
C35B C34B C33B 113.8(7) . . ?
C35B C34B H34E 108.8 . . ?
C35B C34B H34F 108.8 . . ?
C33B C34B H34E 108.8 . . ?
C33B C34B H34F 108.8 . . ?
H34E C34B H34F 107.7 . . ?
C52 C53 H53C 108.8 . . ?
C52 C53 H53D 108.8 . . ?
C52 C53 C54 113.7(7) . . ?
H53C C53 H53D 107.7 . . ?
C54 C53 H53C 108.8 . . ?
C54 C53 H53D 108.8 . . ?
H48A C48F H48B 107.7 . . ?
C49F C48F H48A 108.9 . . ?
C49F C48F H48B 108.9 . . ?
C47F C48F H48A 108.9 . . ?
C47F C48F H48B 108.9 . . ?
C47F C48F C49F 113.5(7) . . ?
H45A C45F H45B 107.7 . . ?
C44F C45F H45A 108.8 . . ?
C44F C45F H45B 108.8 . . ?
C44F C45F C46F 113.8(7) . . ?
C46F C45F H45A 108.8 . . ?
C46F C45F H45B 108.8 . . ?
C1B C2B C3B 113.6(6) . . ?
C1B C2B H2BA 108.8 . . ?
C1B C2B H2BB 108.8 . . ?
C3B C2B H2BA 108.8 . . ?
C3B C2B H2BB 108.8 . . ?
H2BA C2B H2BB 107.7 . . ?
P1B C19B H19E 108.8 . . ?
P1B C19B H19F 108.8 . . ?
H19E C19B H19F 107.7 . . ?
C20B C19B P1B 113.6(6) . . ?
C20B C19B H19E 108.8 . . ?
C20B C19B H19F 108.8 . . ?
H22A C22F H22B 107.4 . . ?
C21F C22F H22A 108.2 . . ?
C21F C22F H22B 108.2 . . ?
C23F C22F H22A 108.2 . . ?
C23F C22F H22B 108.2 . . ?
C23F C22F C21F 116.3(7) . . ?
C11F C10F H10A 108.7 . . ?
C11F C10F H10B 108.7 . . ?
H10A C10F H10B 107.6 . . ?
C9F C10F C11F 114.1(7) . . ?
C9F C10F H10A 108.7 . . ?
C9F C10F H10B 108.7 . . ?
H52A C52F H52B 107.6 . . ?
C53F C52F H52A 108.7 . . ?
C53F C52F H52B 108.7 . . ?
C51F C52F H52A 108.7 . . ?
C51F C52F H52B 108.7 . . ?
C51F C52F C53F 114.4(7) . . ?
H9BA C9B H9BB 107.4 . . ?
C8B C9B H9BA 108.2 . . ?
C8B C9B H9BB 108.2 . . ?
C10B C9B H9BA 108.2 . . ?
C10B C9B H9BB 108.2 . . ?
C10B C9B C8B 116.2(7) . . ?
H28C C28 H28D 107.8 . . ?
C29 C28 H28C 108.9 . . ?
C29 C28 H28D 108.9 . . ?
C27 C28 H28C 108.9 . . ?
C27 C28 H28D 108.9 . . ?
C27 C28 C29 113.2(7) . . ?
P2F C36F H36A 109.2 . . ?
P2F C36F H36B 109.2 . . ?
H36A C36F H36B 107.9 . . ?
C35F C36F P2F 111.9(6) . . ?
C35F C36F H36A 109.2 . . ?
C35F C36F H36B 109.2 . . ?
P2F C54F H54A 107.8 . . ?
P2F C54F H54B 107.8 . . ?
H54A C54F H54B 107.1 . . ?
C53F C54F P2F 118.2(6) . . ?
C53F C54F H54A 107.8 . . ?
C53F C54F H54B 107.8 . . ?
C25F C24F H24A 108.6 . . ?
C25F C24F H24B 108.6 . . ?
H24A C24F H24B 107.6 . . ?
C23F C24F C25F 114.5(7) . . ?
C23F C24F H24A 108.6 . . ?
C23F C24F H24B 108.6 . . ?
C37B C38B H38E 108.6 . . ?
C37B C38B H38F 108.6 . . ?
C37B C38B C39B 114.7(7) . . ?
H38E C38B H38F 107.6 . . ?
C39B C38B H38E 108.6 . . ?
C39B C38B H38F 108.6 . . ?
C52F C53F C54F 115.8(7) . . ?
C52F C53F H53A 108.3 . . ?
C52F C53F H53B 108.3 . . ?
C54F C53F H53A 108.3 . . ?
C54F C53F H53B 108.3 . . ?
H53A C53F H53B 107.4 . . ?
P2B C54B H54E 109.5 . . ?
P2B C54B H54F 109.5 . . ?
H54E C54B H54F 108.1 . . ?
C53B C54B P2B 110.8(6) . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
C30B C31B C32B 114.8(7) . . ?
C30B C31B H31E 108.6 . . ?
C30B C31B H31F 108.6 . . ?
C32B C31B H31E 108.6 . . ?
C32B C31B H31F 108.6 . . ?
H31E C31B H31F 107.5 . . ?
C9B C8B H8BA 108.6 . . ?
C9B C8B H8BB 108.6 . . ?
H8BA C8B H8BB 107.6 . . ?
C7B C8B C9B 114.5(7) . . ?
C7B C8B H8BA 108.6 . . ?
C7B C8B H8BB 108.6 . . ?
H13E C13B H13F 107.5 . . ?
C12B C13B H13E 108.5 . . ?
C12B C13B H13F 108.5 . . ?
C12B C13B C14B 115.2(8) . . ?
C14B C13B H13E 108.5 . . ?
C14B C13B H13F 108.5 . . ?
H39A C39F H39B 107.8 . . ?
C38F C39F H39A 109.0 . . ?
C38F C39F H39B 109.0 . . ?
C40F C39F H39A 109.0 . . ?
C40F C39F H39B 109.0 . . ?
C40F C39F C38F 113.0(7) . . ?
H42E C42B H42F 107.5 . . ?
C41B C42B H42E 108.5 . . ?
C41B C42B H42F 108.5 . . ?
C41B C42B C43B 115.2(7) . . ?
C43B C42B H42E 108.5 . . ?
C43B C42B H42F 108.5 . . ?
H45E C45B H45F 107.7 . . ?
C44B C45B H45E 108.9 . . ?
C44B C45B H45F 108.9 . . ?
C44B C45B C46B 113.3(7) . . ?
C46B C45B H45E 108.9 . . ?
C46B C45B H45F 108.9 . . ?
C30 C29 C28 113.7(7) . . ?
C30 C29 H29C 108.8 . . ?
C30 C29 H29D 108.8 . . ?
C28 C29 H29C 108.8 . . ?
C28 C29 H29D 108.8 . . ?
H29C C29 H29D 107.7 . . ?
C17F C16F H16A 108.8 . . ?
C17F C16F H16B 108.8 . . ?
H16A C16F H16B 107.7 . . ?
C15F C16F C17F 113.8(7) . . ?
C15F C16F H16A 108.8 . . ?
C15F C16F H16B 108.8 . . ?
H40E C40B H40F 107.6 . . ?
C41B C40B H40E 108.7 . . ?
C41B C40B H40F 108.7 . . ?
C39B C40B H40E 108.7 . . ?
C39B C40B H40F 108.7 . . ?
C39B C40B C41B 114.3(8) . . ?
C50F C51F C52F 114.4(7) . . ?
C50F C51F H51A 108.7 . . ?
C50F C51F H51B 108.7 . . ?
C52F C51F H51A 108.7 . . ?
C52F C51F H51B 108.7 . . ?
H51A C51F H51B 107.6 . . ?
C6B C7B H7BA 108.4 . . ?
C6B C7B H7BB 108.4 . . ?
C8B C7B C6B 115.6(7) . . ?
C8B C7B H7BA 108.4 . . ?
C8B C7B H7BB 108.4 . . ?
H7BA C7B H7BB 107.4 . . ?
C20F C21F H21A 108.8 . . ?
C20F C21F H21B 108.8 . . ?
C22F C21F C20F 113.8(7) . . ?
C22F C21F H21A 108.8 . . ?
C22F C21F H21B 108.8 . . ?
H21A C21F H21B 107.7 . . ?
C43F C42F H42A 108.9 . . ?
C43F C42F H42B 108.9 . . ?
C43F C42F C41F 113.4(7) . . ?
H42A C42F H42B 107.7 . . ?
C41F C42F H42A 108.9 . . ?
C41F C42F H42B 108.9 . . ?
H17E C17B H17F 107.7 . . ?
C16B C17B H17E 108.9 . . ?
C16B C17B H17F 108.9 . . ?
C18B C17B H17E 108.9 . . ?
C18B C17B H17F 108.9 . . ?
C18B C17B C16B 113.6(8) . . ?
C42F C41F H41A 108.6 . . ?
C42F C41F H41B 108.6 . . ?
H41A C41F H41B 107.5 . . ?
C40F C41F C42F 114.9(7) . . ?
C40F C41F H41A 108.6 . . ?
C40F C41F H41B 108.6 . . ?
C26 C25 C24 113.2(7) . . ?
C26 C25 H25C 108.9 . . ?
C26 C25 H25D 108.9 . . ?
C24 C25 H25C 108.9 . . ?
C24 C25 H25D 108.9 . . ?
H25C C25 H25D 107.8 . . ?
C6F C7F H7FA 108.7 . . ?
C6F C7F H7FB 108.7 . . ?
C8F C7F C6F 114.0(7) . . ?
C8F C7F H7FA 108.7 . . ?
C8F C7F H7FB 108.7 . . ?
H7FA C7F H7FB 107.6 . . ?
C14F C15F C16F 115.1(7) . . ?
C14F C15F H15A 108.5 . . ?
C14F C15F H15B 108.5 . . ?
C16F C15F H15A 108.5 . . ?
C16F C15F H15B 108.5 . . ?
H15A C15F H15B 107.5 . . ?
C50F C49F H49A 108.3 . . ?
C50F C49F H49B 108.3 . . ?
C48F C49F C50F 115.9(7) . . ?
C48F C49F H49A 108.3 . . ?
C48F C49F H49B 108.3 . . ?
H49A C49F H49B 107.4 . . ?
C8F C9F H9FA 108.6 . . ?
C8F C9F H9FB 108.6 . . ?
C10F C9F C8F 114.6(7) . . ?
C10F C9F H9FA 108.6 . . ?
C10F C9F H9FB 108.6 . . ?
H9FA C9F H9FB 107.6 . . ?
P2 C54 H54C 109.0 . . ?
P2 C54 H54D 109.0 . . ?
C53 C54 P2 112.8(6) . . ?
C53 C54 H54C 109.0 . . ?
C53 C54 H54D 109.0 . . ?
H54C C54 H54D 107.8 . . ?
C9B C10B H10E 108.7 . . ?
C9B C10B H10F 108.7 . . ?
H10E C10B H10F 107.6 . . ?
C11B C10B C9B 114.4(7) . . ?
C11B C10B H10E 108.7 . . ?
C11B C10B H10F 108.7 . . ?
H32A C32F H32B 107.2 . . ?
C33F C32F H32A 108.0 . . ?
C33F C32F H32B 108.0 . . ?
C31F C32F H32A 108.0 . . ?
C31F C32F H32B 108.0 . . ?
C31F C32F C33F 117.4(8) . . ?
C45B C44B H44E 108.6 . . ?
C45B C44B H44F 108.6 . . ?
C45B C44B C43B 114.8(7) . . ?
H44E C44B H44F 107.5 . . ?
C43B C44B H44E 108.6 . . ?
C43B C44B H44F 108.6 . . ?
C10B C11B H11E 108.3 . . ?
C10B C11B H11F 108.3 . . ?
C10B C11B C12B 115.9(7) . . ?
H11E C11B H11F 107.4 . . ?
C12B C11B H11E 108.3 . . ?
C12B C11B H11F 108.3 . . ?
C37F C38F H38A 109.7 . . ?
C37F C38F H38B 109.7 . . ?
C39F C38F C37F 110.0(7) . . ?
C39F C38F H38A 109.7 . . ?
C39F C38F H38B 109.7 . . ?
H38A C38F H38B 108.2 . . ?
P2F C18F H18A 108.6 . . ?
P2F C18F H18B 108.6 . . ?
C17F C18F P2F 114.8(6) . . ?
C17F C18F H18A 108.6 . . ?
C17F C18F H18B 108.6 . . ?
H18A C18F H18B 107.5 . . ?
C21 C20 C19 112.1(7) . . ?
C21 C20 H20C 109.2 . . ?
C21 C20 H20D 109.2 . . ?
C19 C20 H20C 109.2 . . ?
C19 C20 H20D 109.2 . . ?
H20C C20 H20D 107.9 . . ?
C43F C44F H44A 108.8 . . ?
C43F C44F H44B 108.8 . . ?
C45F C44F C43F 114.0(7) . . ?
C45F C44F H44A 108.8 . . ?
C45F C44F H44B 108.8 . . ?
H44A C44F H44B 107.6 . . ?
C19B C20B H20E 108.5 . . ?
C19B C20B H20F 108.5 . . ?
H20E C20B H20F 107.5 . . ?
C21B C20B C19B 115.1(8) . . ?
C21B C20B H20E 108.5 . . ?
C21B C20B H20F 108.5 . . ?
H28A C28F H28B 107.7 . . ?
C27F C28F H28A 108.8 . . ?
C27F C28F H28B 108.8 . . ?
C29F C28F H28A 108.8 . . ?
C29F C28F H28B 108.8 . . ?
C29F C28F C27F 113.9(8) . . ?
C42B C41B C40B 113.7(7) . . ?
C42B C41B H41E 108.8 . . ?
C42B C41B H41F 108.8 . . ?
C40B C41B H41E 108.8 . . ?
C40B C41B H41F 108.8 . . ?
H41E C41B H41F 107.7 . . ?
C39F C40F C41F 111.9(7) . . ?
C39F C40F H40A 109.2 . . ?
C39F C40F H40B 109.2 . . ?
C41F C40F H40A 109.2 . . ?
C41F C40F H40B 109.2 . . ?
H40A C40F H40B 107.9 . . ?
C26 C27 C28 113.7(7) . . ?
C26 C27 H27C 108.8 . . ?
C26 C27 H27D 108.8 . . ?
C28 C27 H27C 108.8 . . ?
C28 C27 H27D 108.8 . . ?
H27C C27 H27D 107.7 . . ?
C45F C46F H46A 109.1 . . ?
C45F C46F H46B 109.1 . . ?
C45F C46F C47F 112.4(7) . . ?
H46A C46F H46B 107.8 . . ?
C47F C46F H46A 109.1 . . ?
C47F C46F H46B 109.1 . . ?
C42B C43B C44B 113.4(7) . . ?
C42B C43B H43E 108.9 . . ?
C42B C43B H43F 108.9 . . ?
C44B C43B H43E 108.9 . . ?
C44B C43B H43F 108.9 . . ?
H43E C43B H43F 107.7 . . ?
C23B C22B H22E 108.2 . . ?
C23B C22B H22F 108.2 . . ?
H22E C22B H22F 107.4 . . ?
C21B C22B C23B 116.4(8) . . ?
C21B C22B H22E 108.2 . . ?
C21B C22B H22F 108.2 . . ?
C32F C33F H33A 109.0 . . ?
C32F C33F H33B 109.0 . . ?
H33A C33F H33B 107.8 . . ?
C34F C33F C32F 112.9(8) . . ?
C34F C33F H33A 109.0 . . ?
C34F C33F H33B 109.0 . . ?
C13B C12B C11B 115.0(8) . . ?
C13B C12B H12E 108.5 . . ?
C13B C12B H12F 108.5 . . ?
C11B C12B H12E 108.5 . . ?
C11B C12B H12F 108.5 . . ?
H12E C12B H12F 107.5 . . ?
C48F C47F C46F 114.7(7) . . ?
C48F C47F H47A 108.6 . . ?
C48F C47F H47B 108.6 . . ?
C46F C47F H47A 108.6 . . ?
C46F C47F H47B 108.6 . . ?
H47A C47F H47B 107.6 . . ?
C54B C53B H53E 108.8 . . ?
C54B C53B H53F 108.8 . . ?
H53E C53B H53F 107.7 . . ?
C52B C53B C54B 113.7(8) . . ?
C52B C53B H53E 108.8 . . ?
C52B C53B H53F 108.8 . . ?
C22F C23F H23A 108.6 . . ?
C22F C23F H23B 108.6 . . ?
C24F C23F C22F 114.6(8) . . ?
C24F C23F H23A 108.6 . . ?
C24F C23F H23B 108.6 . . ?
H23A C23F H23B 107.6 . . ?
H15E C15B H15F 107.7 . . ?
C14B C15B H15E 108.8 . . ?
C14B C15B H15F 108.8 . . ?
C16B C15B H15E 108.8 . . ?
C16B C15B H15F 108.8 . . ?
C16B C15B C14B 113.9(9) . . ?
C28F C27F H27A 108.0 . . ?
C28F C27F H27B 108.0 . . ?
H27A C27F H27B 107.2 . . ?
C26F C27F C28F 117.3(8) . . ?
C26F C27F H27A 108.0 . . ?
C26F C27F H27B 108.0 . . ?
H48E C48B H48F 107.6 . . ?
C49B C48B H48E 108.7 . . ?
C49B C48B H48F 108.7 . . ?
C49B C48B C47B 114.2(8) . . ?
C47B C48B H48E 108.7 . . ?
C47B C48B H48F 108.7 . . ?
C36F C35F H35A 108.6 . . ?
C36F C35F H35B 108.6 . . ?
H35A C35F H35B 107.6 . . ?
C34F C35F C36F 114.8(7) . . ?
C34F C35F H35A 108.6 . . ?
C34F C35F H35B 108.6 . . ?
C32F C31F H31A 108.2 . . ?
C32F C31F H31B 108.2 . . ?
C32F C31F C30F 116.5(8) . . ?
H31A C31F H31B 107.3 . . ?
C30F C31F H31A 108.2 . . ?
C30F C31F H31B 108.2 . . ?
C33F C34F C35F 117.7(8) . . ?
C33F C34F H34A 107.9 . . ?
C33F C34F H34B 107.9 . . ?
C35F C34F H34A 107.9 . . ?
C35F C34F H34B 107.9 . . ?
H34A C34F H34B 107.2 . . ?
C38B C39B H39E 108.7 . . ?
C38B C39B H39F 108.7 . . ?
C40B C39B C38B 114.2(7) . . ?
C40B C39B H39E 108.7 . . ?
C40B C39B H39F 108.7 . . ?
H39E C39B H39F 107.6 . . ?
C31F C30F H30A 108.1 . . ?
C31F C30F H30B 108.1 . . ?
C31F C30F C29F 116.8(8) . . ?
H30A C30F H30B 107.3 . . ?
C29F C30F H30A 108.1 . . ?
C29F C30F H30B 108.1 . . ?
H50E C50B H50F 107.6 . . ?
C49B C50B H50E 108.6 . . ?
C49B C50B H50F 108.6 . . ?
C51B C50B H50E 108.6 . . ?
C51B C50B H50F 108.6 . . ?
C51B C50B C49B 114.5(8) . . ?
C13B C14B C15B 113.3(8) . . ?
C13B C14B H14E 108.9 . . ?
C13B C14B H14F 108.9 . . ?
C15B C14B H14E 108.9 . . ?
C15B C14B H14F 108.9 . . ?
H14E C14B H14F 107.7 . . ?
C48B C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
C50B C49B C48B 110.8(8) . . ?
C50B C49B H49E 109.5 . . ?
C50B C49B H49F 109.5 . . ?
H49E C49B H49F 108.1 . . ?
C45B C46B H46E 108.9 . . ?
C45B C46B H46F 108.9 . . ?
H46E C46B H46F 107.7 . . ?
C47B C46B C45B 113.6(7) . . ?
C47B C46B H46E 108.9 . . ?
C47B C46B H46F 108.9 . . ?
C53B C52B H52E 108.4 . . ?
C53B C52B H52F 108.4 . . ?
C53B C52B C51B 115.6(8) . . ?
H52E C52B H52F 107.4 . . ?
C51B C52B H52E 108.4 . . ?
C51B C52B H52F 108.4 . . ?
C17B C16B H16E 108.9 . . ?
C17B C16B H16F 108.9 . . ?
C15B C16B C17B 113.3(8) . . ?
C15B C16B H16E 108.9 . . ?
C15B C16B H16F 108.9 . . ?
H16E C16B H16F 107.7 . . ?
C20B C21B C22B 115.1(8) . . ?
C20B C21B H21E 108.5 . . ?
C20B C21B H21F 108.5 . . ?
C22B C21B H21E 108.5 . . ?
C22B C21B H21F 108.5 . . ?
H21E C21B H21F 107.5 . . ?
C48B C47B H47E 109.2 . . ?
C48B C47B H47F 109.2 . . ?
C46B C47B C48B 112.1(8) . . ?
C46B C47B H47E 109.2 . . ?
C46B C47B H47F 109.2 . . ?
H47E C47B H47F 107.9 . . ?
C50B C51B C52B 110.1(8) . . ?
C50B C51B H51E 109.6 . . ?
C50B C51B H51F 109.6 . . ?
C52B C51B H51E 109.6 . . ?
C52B C51B H51F 109.6 . . ?
H51E C51B H51F 108.2 . . ?
P2B C36B H36E 107.6 . . ?
P2B C36B H36F 107.6 . . ?
C35B C36B P2B 119.0(6) . . ?
C35B C36B H36E 107.6 . . ?
C35B C36B H36F 107.6 . . ?
H36E C36B H36F 107.0 . . ?
P2B C18B H18E 106.8 . . ?
P2B C18B H18F 106.8 . . ?
C17B C18B P2B 122.1(7) . . ?
C17B C18B H18E 106.8 . . ?
C17B C18B H18F 106.8 . . ?
H18E C18B H18F 106.6 . . ?
C28F C29F C30F 116.9(8) . . ?
C28F C29F H29A 108.1 . . ?
C28F C29F H29B 108.1 . . ?
C30F C29F H29A 108.1 . . ?
C30F C29F H29B 108.1 . . ?
H29A C29F H29B 107.3 . . ?
C25F C26F C27F 114.0(8) . . ?
C25F C26F H26A 108.7 . . ?
C25F C26F H26B 108.7 . . ?
C27F C26F H26A 108.7 . . ?
C27F C26F H26B 108.7 . . ?
H26A C26F H26B 107.6 . . ?
P2 B2 H2C 109.5 . . ?
P2 B2 H2D 109.5 . . ?
P2 B2 H2E 109.5 . . ?
H2C B2 H2D 109.5 . . ?
H2C B2 H2E 109.5 . . ?
H2D B2 H2E 109.5 . . ?
P1F B1F H1FC 109.5 . . ?
P1F B1F H1FD 109.5 . . ?
P1F B1F H1FE 109.5 . . ?
H1FC B1F H1FD 109.5 . . ?
H1FC B1F H1FE 109.5 . . ?
H1FD B1F H1FE 109.5 . . ?
P1B B1B H1BC 109.5 . . ?
P1B B1B H1BD 109.5 . . ?
P1B B1B H1BE 109.5 . . ?
H1BC B1B H1BD 109.5 . . ?
H1BC B1B H1BE 109.5 . . ?
H1BD B1B H1BE 109.5 . . ?
P2F B2F H2FC 109.5 . . ?
P2F B2F H2FD 109.5 . . ?
P2F B2F H2FE 109.5 . . ?
H2FC B2F H2FD 109.5 . . ?
H2FC B2F H2FE 109.5 . . ?
H2FD B2F H2FE 109.5 . . ?
P1 B1 H1C 109.5 . . ?
P1 B1 H1D 109.5 . . ?
P1 B1 H1E 109.5 . . ?
H1C B1 H1D 109.5 . . ?
H1C B1 H1E 109.5 . . ?
H1D B1 H1E 109.5 . . ?
P2B B2B H2BC 109.5 . . ?
P2B B2B H2BD 109.5 . . ?
P2B B2B H2BE 109.5 . . ?
H2BC B2B H2BD 109.5 . . ?
H2BC B2B H2BE 109.5 . . ?
H2BD B2B H2BE 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1F C19F C20F C21F -174.6(6) . . . . ?
P1F C37F C38F C39F -98.5(8) . . . . ?
P1 C37 C38 C39 -176.5(5) . . . . ?
P1 C19 C20 C21 -97.9(8) . . . . ?
P2F C36F C35F C34F -170.0(6) . . . . ?
P2F C54F C53F C52F 65.9(9) . . . . ?
P1B C37B C38B C39B -174.4(6) . . . . ?
P1B C1B C2B C3B -173.2(6) . . . . ?
P1B C19B C20B C21B 170.5(6) . . . . ?
P2B C54B C53B C52B 176.1(6) . . . . ?
C19F P1F C1F C2F -39.4(7) . . . . ?
C19F P1F C37F C38F 161.7(6) . . . . ?
C19F C20F C21F C22F -54.9(10) . . . . ?
C3F C2F C1F P1F -172.1(5) . . . . ?
C21 C22 C23 C24 55.4(9) . . . . ?
C22 C21 C20 C19 178.1(7) . . . . ?
C22 C23 C24 C25 176.3(7) . . . . ?
C14 C15 C16 C17 -46.4(10) . . . . ?
C41 C42 C43 C44 -179.6(7) . . . . ?
C7 C8 C9 C10 179.6(7) . . . . ?
C12 C11 C10 C9 179.3(7) . . . . ?
C13 C14 C15 C16 169.3(7) . . . . ?
C13 C12 C11 C10 -178.0(7) . . . . ?
C48 C47 C46 C45 179.3(7) . . . . ?
C27B C26B C25B C24B 175.8(7) . . . . ?
C27B C28B C29B C30B 179.0(7) . . . . ?
C52 C53 C54 P2 -164.6(6) . . . . ?
C40 C41 C42 C43 -164.1(7) . . . . ?
C40 C39 C38 C37 -61.5(9) . . . . ?
C32 C33 C34 C35 -175.6(7) . . . . ?
C5 C4 C3 C2 175.9(7) . . . . ?
C15 C14 C13 C12 -172.0(7) . . . . ?
C4 C5 C6 C7 177.7(7) . . . . ?
C32B C33B C34B C35B -67.9(10) . . . . ?
C33 C32 C31 C30 -177.6(7) . . . . ?
C26B C27B C28B C29B -179.0(7) . . . . ?
C47 C48 C49 C50 179.9(7) . . . . ?
C47 C46 C45 C44 -175.0(7) . . . . ?
C12F C13F C14F C15F -172.9(7) . . . . ?
C12F C11F C10F C9F 177.5(7) . . . . ?
C6F C5F C4F C3F -177.8(7) . . . . ?
C37 P1 C1 C2 -44.5(7) . . . . ?
C37 P1 C19 C20 166.3(6) . . . . ?
C24B C23B C22B C21B 176.1(8) . . . . ?
C34 C35 C36 P2 65.9(9) . . . . ?
C28B C27B C26B C25B 176.6(7) . . . . ?
C13F C12F C11F C10F -178.3(7) . . . . ?
C13F C14F C15F C16F 171.7(7) . . . . ?
C8 C7 C6 C5 -178.1(7) . . . . ?
C8 C9 C10 C11 -179.6(7) . . . . ?
C6 C7 C8 C9 179.1(7) . . . . ?
C6 C5 C4 C3 -176.4(7) . . . . ?
C38 C39 C40 C41 -59.4(10) . . . . ?
C42 C41 C40 C39 -179.1(7) . . . . ?
C42 C43 C44 C45 -160.4(7) . . . . ?
C3 C2 C1 P1 -170.8(5) . . . . ?
C29B C30B C31B C32B -177.3(7) . . . . ?
C1 P1 C37 C38 -65.8(6) . . . . ?
C1 P1 C19 C20 53.8(7) . . . . ?
C1 C2 C3 C4 -174.9(7) . . . . ?
C2F C3F C4F C5F 177.4(7) . . . . ?
C5F C6F C7F C8F 178.9(7) . . . . ?
C25B C24B C23B C22B 170.9(7) . . . . ?
C23 C24 C25 C26 176.8(7) . . . . ?
C25F C24F C23F C22F -167.6(8) . . . . ?
C4F C3F C2F C1F -173.5(7) . . . . ?
C37B P1B C1B C2B 63.7(7) . . . . ?
C37B P1B C19B C20B -171.0(6) . . . . ?
C37B C38B C39B C40B 57.6(11) . . . . ?
C43 C44 C45 C46 172.4(7) . . . . ?
C19 P1 C37 C38 -178.8(6) . . . . ?
C19 P1 C1 C2 66.3(7) . . . . ?
C11 C12 C13 C14 177.4(7) . . . . ?
C49 C50 C51 C52 -179.3(7) . . . . ?
C49 C48 C47 C46 -179.8(7) . . . . ?
C4B C3B C2B C1B -169.1(7) . . . . ?
C1F P1F C19F C20F -68.6(6) . . . . ?
C1F P1F C37F C38F 48.6(7) . . . . ?
C1B P1B C37B C38B 62.8(7) . . . . ?
C1B P1B C19B C20B -59.7(7) . . . . ?
C33B C32B C31B C30B -177.9(8) . . . . ?
C36 P2 C18 C17 178.5(6) . . . . ?
C36 P2 C54 C53 -66.5(7) . . . . ?
C36 C35 C34 C33 68.3(9) . . . . ?
C18 P2 C36 C35 32.3(7) . . . . ?
C18 P2 C54 C53 -178.6(6) . . . . ?
C18 C17 C16 C15 -51.7(10) . . . . ?
C37F P1F C19F C20F 176.1(6) . . . . ?
C37F P1F C1F C2F 70.2(7) . . . . ?
C17F C16F C15F C14F -47.4(10) . . . . ?
C31 C32 C33 C34 -164.1(7) . . . . ?
C31 C30 C29 C28 -178.7(7) . . . . ?
C43F C42F C41F C40F 176.5(8) . . . . ?
C51 C50 C49 C48 177.9(7) . . . . ?
C51 C52 C53 C54 -66.5(10) . . . . ?
C16 C17 C18 P2 159.6(6) . . . . ?
C5B C6B C7B C8B -175.0(8) . . . . ?
C5B C4B C3B C2B -172.0(8) . . . . ?
C3B C4B C5B C6B -171.6(8) . . . . ?
C23B C24B C25B C26B 175.9(7) . . . . ?
C23B C22B C21B C20B -73.7(11) . . . . ?
C11F C12F C13F C14F 178.1(7) . . . . ?
C11F C10F C9F C8F -178.3(7) . . . . ?
C34B C35B C36B P2B 176.1(6) . . . . ?
C53 C52 C51 C50 -173.7(7) . . . . ?
C45F C46F C47F C48F -178.4(7) . . . . ?
C19B P1B C37B C38B 174.2(6) . . . . ?
C19B P1B C1B C2B -46.7(7) . . . . ?
C19B C20B C21B C22B -65.4(11) . . . . ?
C9B C8B C7B C6B -175.4(7) . . . . ?
C9B C10B C11B C12B -166.6(8) . . . . ?
C36F P2F C54F C53F -83.4(7) . . . . ?
C36F P2F C18F C17F -65.8(7) . . . . ?
C36F C35F C34F C33F -64.3(11) . . . . ?
C54F P2F C36F C35F -66.9(7) . . . . ?
C54F P2F C18F C17F 179.7(6) . . . . ?
C24F C25F C26F C27F -170.3(9) . . . . ?
C53F C52F C51F C50F -179.4(7) . . . . ?
C54B P2B C36B C35B 27.3(9) . . . . ?
C54B P2B C18B C17B -71.5(9) . . . . ?
C54B C53B C52B C51B 68.7(12) . . . . ?
C31B C30B C29B C28B -176.0(7) . . . . ?
C31B C32B C33B C34B -172.3(7) . . . . ?
C8B C9B C10B C11B -175.1(8) . . . . ?
C45B C44B C43B C42B 158.1(8) . . . . ?
C45B C46B C47B C48B -178.0(9) . . . . ?
C29 C30 C31 C32 -176.0(7) . . . . ?
C29 C28 C27 C26 -178.7(7) . . . . ?
C16F C17F C18F P2F 159.3(6) . . . . ?
C51F C50F C49F C48F -177.0(8) . . . . ?
C51F C52F C53F C54F 65.8(10) . . . . ?
C7B C6B C5B C4B -171.7(8) . . . . ?
C21F C22F C23F C24F 177.0(7) . . . . ?
C42F C43F C44F C45F 179.4(7) . . . . ?
C42F C41F C40F C39F 61.6(10) . . . . ?
C25 C26 C27 C28 -177.7(7) . . . . ?
C7F C6F C5F C4F 176.7(7) . . . . ?
C7F C8F C9F C10F 177.2(7) . . . . ?
C49F C50F C51F C52F -169.1(8) . . . . ?
C49F C48F C47F C46F -179.2(8) . . . . ?
C9F C8F C7F C6F -179.8(7) . . . . ?
C54 P2 C36 C35 -82.5(7) . . . . ?
C54 P2 C18 C17 -65.7(7) . . . . ?
C10B C9B C8B C7B -172.9(8) . . . . ?
C10B C11B C12B C13B -172.4(8) . . . . ?
C32F C33F C34F C35F -171.0(8) . . . . ?
C32F C31F C30F C29F -176.8(10) . . . . ?
C44B C45B C46B C47B 172.4(8) . . . . ?
C38F C39F C40F C41F 171.6(7) . . . . ?
C18F P2F C36F C35F -178.1(6) . . . . ?
C18F P2F C54F C53F 31.0(7) . . . . ?
C18F C17F C16F C15F -53.7(10) . . . . ?
C20 C21 C22 C23 168.6(7) . . . . ?
C44F C43F C42F C41F -176.6(7) . . . . ?
C44F C45F C46F C47F 178.7(7) . . . . ?
C28F C27F C26F C25F 174.9(9) . . . . ?
C41B C42B C43B C44B 174.1(8) . . . . ?
C41B C40B C39B C38B 60.8(10) . . . . ?
C40F C39F C38F C37F 173.9(7) . . . . ?
C27 C26 C25 C24 179.8(7) . . . . ?
C27 C28 C29 C30 -178.2(7) . . . . ?
C46F C45F C44F C43F -179.4(7) . . . . ?
C43B C42B C41B C40B 174.1(8) . . . . ?
C33F C32F C31F C30F -179.5(9) . . . . ?
C12B C13B C14B C15B -164.4(8) . . . . ?
C47F C48F C49F C50F -171.8(8) . . . . ?
C53B C52B C51B C50B 171.0(9) . . . . ?
C23F C22F C21F C20F -56.7(10) . . . . ?
C27F C28F C29F C30F -178.8(10) . . . . ?
C31F C32F C33F C34F -177.3(9) . . . . ?
C31F C30F C29F C28F 179.5(10) . . . . ?
C39B C40B C41B C42B -178.7(8) . . . . ?
C14B C13B C12B C11B -167.3(8) . . . . ?
C14B C15B C16B C17B 78.5(10) . . . . ?
C49B C48B C47B C46B 177.0(9) . . . . ?
C49B C50B C51B C52B 178.3(9) . . . . ?
C46B C45B C44B C43B -175.3(8) . . . . ?
C16B C17B C18B P2B 91.8(9) . . . . ?
C16B C15B C14B C13B 75.5(11) . . . . ?
C47B C48B C49B C50B -179.3(9) . . . . ?
C51B C50B C49B C48B -179.7(9) . . . . ?
C36B P2B C54B C53B 70.9(7) . . . . ?
C36B P2B C18B C17B 44.6(9) . . . . ?
C36B C35B C34B C33B 176.9(7) . . . . ?
C18B P2B C54B C53B -173.9(6) . . . . ?
C18B P2B C36B C35B -91.5(8) . . . . ?
C18B C17B C16B C15B -173.4(8) . . . . ?
C29F C28F C27F C26F -174.8(10) . . . . ?
C26F C25F C24F C23F -177.7(8) . . . . ?
B2 P2 C36 C35 154.9(6) . . . . ?
B2 P2 C18 C17 55.5(7) . . . . ?
B2 P2 C54 C53 58.2(7) . . . . ?
B1F P1F C19F C20F 55.4(7) . . . . ?
B1F P1F C1F C2F -166.5(6) . . . . ?
B1F P1F C37F C38F -74.3(7) . . . . ?
B1B P1B C37B C38B -61.6(7) . . . . ?
B1B P1B C1B C2B -170.1(6) . . . . ?
B1B P1B C19B C20B 63.3(8) . . . . ?
B2F P2F C36F C35F 58.7(7) . . . . ?
B2F P2F C54F C53F 154.2(7) . . . . ?
B2F P2F C18F C17F 55.3(8) . . . . ?
B1 P1 C37 C38 57.9(7) . . . . ?
B1 P1 C1 C2 -170.0(6) . . . . ?
B1 P1 C19 C20 -69.2(7) . . . . ?
B2B P2B C54B C53B -54.8(8) . . . . ?
B2B P2B C36B C35B 151.9(8) . . . . ?
B2B P2B C18B C17B 166.0(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
