# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_4a
_database_code_depnum_ccdc_archive 'CCDC 2035921'
loop_
_audit_author_name
_audit_author_address
'Jules Moutet'
;University of Arizona
United States of America
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            4a
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H14 O3 S'
_chemical_formula_sum            'C25 H14 O3 S'
_chemical_formula_weight         394.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.5851(7)
_cell_length_b                   43.318(3)
_cell_length_c                   8.5930(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.325(2)
_cell_angle_gamma                90
_cell_volume                     2777.7(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3904
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.889
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0738 before and 0.0447 after correction. The Ratio of minimum to maximum transmission is 0.9000. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19541
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.752
_diffrn_reflns_theta_min         0.940
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3930
_reflns_number_total             5359
_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         0.171
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5359
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.036
_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)+(0.0390P)²+0.6974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C28 \\sim C39 \\sim C27 \\sim C33 \\sim C50 \\sim C46 \\sim C44 \\sim C40 \\sim
C32 \\sim C34 \\sim C38 \\sim C49 \\sim C47 \\sim C43 \\sim C41 \\sim O6 \\sim
C29 \\sim O5 \\sim C31 \\sim C35 \\sim C37 \\sim C48 \\sim C42 \\sim C30 \\sim
C36: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O5(0.5) C44(0.5) C39(0.5) C40(0.5) C41(0.5) H41(0.5) C42(0.5)
 H42(0.5) C43(0.5) H43(0.5) C27(0.5) C28(0.5) C29(0.5) H29(0.5) C30(0.5)
 H30(0.5) C31(0.5) H31(0.5) C32(0.5) C33(0.5) C34(0.5) C35(0.5) H35(0.5)
 C36(0.5) H36(0.5) C37(0.5) H37(0.5) C38(0.5) O6(0.5) C50(0.5) H50(0.5)
 C49(0.5) H49(0.5) C48(0.5) H48(0.5) C47(0.5) H47(0.5) C46(0.5) H46(0.5)
 C26(0.5) S2(0.5) C45(0.5) O4(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C18(H18), C25(H25), C6(H6), C21(H21), C5(H5), C16(H16), C10(H10),
 C24(H24), C12(H12), C11(H11), C17(H17), C23(H23), C22(H22), C41(H41), C42(H42),
  C43(H43), C29(H29), C30(H30), C31(H31), C35(H35), C36(H36), C37(H37),
 C50(H50), C49(H49), C48(H48), C47(H47), C46(H46)
;
_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
S1 S 0.59249(7) 0.42967(2) 0.29703(6) 0.04910(16) Uani 1 1 d . . . . .
O1 O 0.52292(18) 0.38659(3) 0.67971(15) 0.0450(3) Uani 1 1 d . . . . .
O2 O 0.2844(2) 0.48296(3) 0.45322(17) 0.0548(4) Uani 1 1 d . . . . .
O3 O 0.1735(2) 0.38862(4) 0.15377(16) 0.0563(4) Uani 1 1 d . . . . .
C3 C 0.4855(2) 0.41779(5) 0.6932(2) 0.0391(5) Uani 1 1 d . . . . .
C19 C 0.4383(3) 0.37141(5) 0.5440(2) 0.0404(5) Uani 1 1 d . . . . .
C1 C 0.3952(2) 0.42153(5) 0.3998(2) 0.0387(5) Uani 1 1 d . . . . .
C7 C 0.3688(3) 0.46573(5) 0.5817(2) 0.0445(5) Uani 1 1 d . . . . .
C20 C 0.7716(3) 0.41408(5) 0.4353(2) 0.0453(5) Uani 1 1 d . . . . .
C8 C 0.2384(2) 0.43629(5) 0.2975(2) 0.0428(5) Uani 1 1 d . . . . .
C15 C 0.2632(3) 0.37229(5) 0.2834(2) 0.0457(5) Uani 1 1 d . . . . .
C9 C 0.1913(3) 0.46655(5) 0.3257(2) 0.0494(5) Uani 1 1 d . . . . .
C4 C 0.5097(3) 0.43038(5) 0.8431(2) 0.0491(5) Uani 1 1 d . . . . .
H4 H 0.554015 0.418482 0.931606 0.059 Uiso 1 1 calc R . . . .
C13 C 0.1353(3) 0.41952(6) 0.1772(2) 0.0488(5) Uani 1 1 d . . . . .
C18 C 0.4258(3) 0.33975(5) 0.5479(3) 0.0519(5) Uani 1 1 d . . . . .
H18 H 0.478534 0.328723 0.637028 0.062 Uiso 1 1 calc R . . . .
C25 C 0.8644(3) 0.43309(6) 0.5524(3) 0.0556(6) Uani 1 1 d . . . . .
H25 H 0.836268 0.453972 0.553967 0.067 Uiso 1 1 calc R . . . .
C6 C 0.3937(3) 0.47908(5) 0.7298(3) 0.0540(6) Uani 1 1 d . . . . .
H6 H 0.362582 0.499562 0.742828 0.065 Uiso 1 1 calc R . . . .
C21 C 0.8177(3) 0.38316(6) 0.4306(3) 0.0586(6) Uani 1 1 d . . . . .
H21 H 0.759854 0.370469 0.350052 0.070 Uiso 1 1 calc R . . . .
C5 C 0.4665(3) 0.46107(6) 0.8585(3) 0.0575(6) Uani 1 1 d . . . . .
H5 H 0.486922 0.469938 0.958696 0.069 Uiso 1 1 calc R . . . .
C16 C 0.2470(3) 0.34059(6) 0.2849(3) 0.0558(6) Uani 1 1 d . . . . .
H16 H 0.179686 0.330193 0.199748 0.067 Uiso 1 1 calc R . . . .
C10 C 0.0503(3) 0.48077(6) 0.2279(3) 0.0623(6) Uani 1 1 d . . . . .
H10 H 0.020497 0.501190 0.244383 0.075 Uiso 1 1 calc R . . . .
C24 C 0.9987(3) 0.42100(7) 0.6667(3) 0.0669(7) Uani 1 1 d . . . . .
H24 H 1.061099 0.433804 0.744549 0.080 Uiso 1 1 calc R . . . .
C12 C -0.0075(3) 0.43324(6) 0.0788(3) 0.0604(6) Uani 1 1 d . . . . .
H12 H -0.076270 0.422128 -0.002843 0.072 Uiso 1 1 calc R . . . .
C11 C -0.0457(3) 0.46373(7) 0.1043(3) 0.0672(7) Uani 1 1 d . . . . .
H11 H -0.139106 0.473223 0.036254 0.081 Uiso 1 1 calc R . . . .
C17 C 0.3331(3) 0.32465(6) 0.4161(3) 0.0606(6) Uani 1 1 d . . . . .
H17 H 0.328669 0.303195 0.415909 0.073 Uiso 1 1 calc R . . . .
C14 C 0.3661(2) 0.38796(5) 0.4090(2) 0.0390(5) Uani 1 1 d . . . . .
C2 C 0.4205(2) 0.43558(5) 0.5606(2) 0.0371(4) Uani 1 1 d . . . . .
C23 C 1.0399(3) 0.39018(8) 0.6654(3) 0.0741(8) Uani 1 1 d . . . . .
H23 H 1.127597 0.381996 0.744122 0.089 Uiso 1 1 calc R . . . .
C22 C 0.9516(3) 0.37132(7) 0.5475(3) 0.0732(8) Uani 1 1 d . . . . .
H22 H 0.981603 0.350515 0.546085 0.088 Uiso 1 1 calc R . . . .
O5 O 1.0119(13) 0.3101(2) -0.0824(11) 0.0597(18) Uani 0.5 1 d . U P A -1
C44 C 0.650(3) 0.2195(4) 0.047(2) 0.054(4) Uani 0.5 1 d . U P A -1
C39 C 0.805(4) 0.2234(7) 0.016(4) 0.048(3) Uani 0.5 1 d . U P A -1
C40 C 0.8899(18) 0.1966(4) -0.0513(16) 0.053(2) Uani 0.5 1 d . U P A -1
C41 C 0.8058(13) 0.1686(3) -0.0624(12) 0.068(2) Uani 0.5 1 d . U P A -1
H41 H 0.854764 0.151573 -0.104658 0.082 Uiso 0.5 1 calc R . P A -1
C42 C 0.6436(15) 0.1667(3) -0.0082(11) 0.068(3) Uani 0.5 1 d . U P A -1
H42 H 0.590738 0.147303 -0.007114 0.082 Uiso 0.5 1 calc R . P A -1
C43 C 0.5568(16) 0.1914(3) 0.0439(14) 0.060(3) Uani 0.5 1 d . U P A -1
H43 H 0.445631 0.189694 0.074460 0.072 Uiso 0.5 1 calc R . P A -1
C27 C 0.813(4) 0.2797(7) 0.014(4) 0.046(3) Uani 0.5 1 d . U P A -1
C28 C 0.633(3) 0.2744(4) 0.063(2) 0.042(3) Uani 0.5 1 d . U P A -1
C29 C 0.5247(16) 0.2995(2) 0.0666(15) 0.058(2) Uani 0.5 1 d . U P A -1
H29 H 0.414181 0.297409 0.097961 0.070 Uiso 0.5 1 calc R . P A -1
C30 C 0.5833(12) 0.3283(3) 0.0224(12) 0.065(3) Uani 0.5 1 d . U P A -1
H30 H 0.509685 0.345264 0.027965 0.078 Uiso 0.5 1 calc R . P A -1
C31 C 0.7451(13) 0.3331(3) -0.0295(11) 0.063(3) Uani 0.5 1 d . U P A -1
H31 H 0.779472 0.352352 -0.061075 0.076 Uiso 0.5 1 calc R . P A -1
C32 C 0.8503(18) 0.3072(5) -0.0306(19) 0.057(3) Uani 0.5 1 d . U P A -1
C33 C 1.0404(5) 0.2546(4) -0.0871(5) 0.047(3) Uani 0.5 1 d . U P A -1
C34 C 1.0884(14) 0.2835(2) -0.1374(13) 0.051(2) Uani 0.5 1 d . U P A -1
C35 C 1.2007(10) 0.28627(17) -0.2416(9) 0.0619(19) Uani 0.5 1 d . U P A -1
H35 H 1.231770 0.305539 -0.276041 0.074 Uiso 0.5 1 calc R . P A -1
C36 C 1.2691(9) 0.25896(16) -0.2961(8) 0.065(3) Uani 0.5 1 d . U P A -1
H36 H 1.350862 0.260893 -0.364222 0.078 Uiso 0.5 1 calc R . P A -1
C37 C 1.2244(11) 0.22971(19) -0.2565(9) 0.062(2) Uani 0.5 1 d . U P A -1
H37 H 1.268912 0.212120 -0.298009 0.074 Uiso 0.5 1 calc R . P A -1
C38 C 1.1059(16) 0.2284(2) -0.1483(15) 0.055(2) Uani 0.5 1 d . U P A -1
O6 O 1.0524(10) 0.1991(2) -0.1082(9) 0.059(2) Uani 0.5 1 d . U P A -1
C50 C 0.8860(13) 0.28382(19) 0.4028(11) 0.0545(19) Uani 0.5 1 d . U P A -1
H50 H 0.930606 0.300989 0.357728 0.065 Uiso 0.5 1 calc R . P A -1
C49 C 0.7726(8) 0.28787(18) 0.5101(7) 0.0706(16) Uani 0.5 1 d . U P A -1
H49 H 0.740922 0.307628 0.537320 0.085 Uiso 0.5 1 calc R . P A -1
C48 C 0.7051(11) 0.2617(2) 0.5781(10) 0.075(2) Uani 0.5 1 d . U P A -1
H48 H 0.629286 0.264148 0.651151 0.090 Uiso 0.5 1 calc R . P A -1
C47 C 0.7511(12) 0.2327(3) 0.5366(10) 0.075(2) Uani 0.5 1 d . U P A -1
H47 H 0.706109 0.215447 0.580756 0.090 Uiso 0.5 1 calc R . P A -1
C46 C 0.8634(14) 0.2292(2) 0.4302(11) 0.068(2) Uani 0.5 1 d . U P A -1
H46 H 0.894144 0.209381 0.402380 0.081 Uiso 0.5 1 calc R . P A -1
C26 C 0.9209(5) 0.2527(11) 0.0313(4) 0.042(5) Uani 0.5 1 d . . P A -1
S2 S 1.08339(13) 0.25029(16) 0.22846(9) 0.0531(3) Uani 0.5 1 d . . P A -1
C45 C 0.9337(6) 0.2549(6) 0.3619(5) 0.047(5) Uani 0.5 1 d . . P A -1
O4 O 0.5685(4) 0.2472(15) 0.0982(4) 0.061(7) Uani 0.5 1 d . . P A -1


_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
S1 C1 1.9021(19) . ?
S1 C20 1.771(2) . ?
O1 C3 1.390(2) . ?
O1 C19 1.391(2) . ?
O2 C7 1.390(2) . ?
O2 C9 1.388(3) . ?
O3 C15 1.390(2) . ?
O3 C13 1.392(3) . ?
C3 C4 1.380(3) . ?
C3 C2 1.391(3) . ?
C19 C18 1.376(3) . ?
C19 C14 1.390(3) . ?
C1 C8 1.490(3) . ?
C1 C14 1.475(3) . ?
C1 C2 1.491(3) . ?
C7 C6 1.380(3) . ?
C7 C2 1.385(3) . ?
C20 C25 1.390(3) . ?
C20 C21 1.387(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.385(3) . ?
C15 C16 1.379(3) . ?
C15 C14 1.390(3) . ?
C9 C10 1.381(3) . ?
C4 C5 1.381(3) . ?
C13 C12 1.383(3) . ?
C18 C17 1.386(3) . ?
C25 C24 1.385(3) . ?
C6 C5 1.385(3) . ?
C21 C22 1.392(3) . ?
C16 C17 1.382(3) . ?
C10 C11 1.388(3) . ?
C24 C23 1.372(4) . ?
C12 C11 1.378(3) . ?
C23 C22 1.378(4) . ?
O5 C32 1.382(14) . ?
O5 C34 1.410(10) . ?
C44 C39 1.26(4) . ?
C44 C43 1.41(2) . ?
C44 O4 1.46(6) . ?
C39 C40 1.49(4) . ?
C39 C26 1.54(6) . ?
C40 C41 1.365(18) . ?
C40 O6 1.410(13) . ?
C41 C42 1.394(11) . ?
C42 C43 1.373(12) . ?
C27 C28 1.52(4) . ?
C27 C32 1.30(4) . ?
C27 C26 1.42(5) . ?
C28 C29 1.37(2) . ?
C28 O4 1.33(6) . ?
C29 C30 1.400(13) . ?
C30 C31 1.395(10) . ?
C31 C32 1.378(16) . ?
C33 C34 1.395(17) . ?
C33 C38 1.379(16) . ?
C33 C26 1.481(6) . ?
C34 C35 1.347(13) . ?
C35 C36 1.406(9) . ?
C36 C37 1.370(9) . ?
C37 C38 1.405(15) . ?
C38 O6 1.395(9) . ?
C50 C49 1.380(12) . ?
C50 C45 1.37(3) . ?
C49 C48 1.414(11) . ?
C48 C47 1.367(9) . ?
C47 C46 1.365(13) . ?
C46 C45 1.41(3) . ?
C26 S2 1.911(5) . ?
S2 C45 1.764(6) . ?

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
C20 S1 C1 100.98(9) . . ?
C3 O1 C19 117.32(14) . . ?
C9 O2 C7 116.67(17) . . ?
C15 O3 C13 117.28(15) . . ?
O1 C3 C2 121.21(17) . . ?
C4 C3 O1 117.84(17) . . ?
C4 C3 C2 120.9(2) . . ?
C18 C19 O1 118.30(18) . . ?
C18 C19 C14 121.05(18) . . ?
C14 C19 O1 120.64(18) . . ?
C8 C1 S1 104.94(12) . . ?
C8 C1 C2 109.18(17) . . ?
C14 C1 S1 110.20(13) . . ?
C14 C1 C8 110.05(16) . . ?
C14 C1 C2 110.41(15) . . ?
C2 C1 S1 111.92(13) . . ?
C6 C7 O2 118.4(2) . . ?
C6 C7 C2 121.37(19) . . ?
C2 C7 O2 120.21(18) . . ?
C25 C20 S1 119.20(19) . . ?
C21 C20 S1 121.05(16) . . ?
C21 C20 C25 119.7(2) . . ?
C9 C8 C1 120.27(18) . . ?
C13 C8 C1 120.0(2) . . ?
C13 C8 C9 119.73(19) . . ?
O3 C15 C14 120.0(2) . . ?
C16 C15 O3 118.87(18) . . ?
C16 C15 C14 121.2(2) . . ?
O2 C9 C8 120.64(18) . . ?
C10 C9 O2 118.7(2) . . ?
C10 C9 C8 120.6(2) . . ?
C3 C4 C5 118.39(19) . . ?
C8 C13 O3 120.53(18) . . ?
C12 C13 O3 119.0(2) . . ?
C12 C13 C8 120.4(2) . . ?
C19 C18 C17 118.5(2) . . ?
C24 C25 C20 120.1(2) . . ?
C7 C6 C5 118.0(2) . . ?
C20 C21 C22 119.3(2) . . ?
C4 C5 C6 122.2(2) . . ?
C15 C16 C17 118.4(2) . . ?
C9 C10 C11 118.1(2) . . ?
C23 C24 C25 120.1(2) . . ?
C11 C12 C13 118.6(2) . . ?
C12 C11 C10 122.4(2) . . ?
C16 C17 C18 121.8(2) . . ?
C19 C14 C1 120.82(17) . . ?
C19 C14 C15 118.6(2) . . ?
C15 C14 C1 120.57(18) . . ?
C3 C2 C1 120.08(18) . . ?
C7 C2 C3 118.87(18) . . ?
C7 C2 C1 120.91(17) . . ?
C24 C23 C22 120.1(2) . . ?
C23 C22 C21 120.5(3) . . ?
C32 O5 C34 118.4(11) . . ?
C39 C44 C43 127(2) . . ?
C39 C44 O4 115(3) . . ?
C43 C44 O4 118(2) . . ?
C44 C39 C40 118(3) . . ?
C44 C39 C26 129(3) . . ?
C40 C39 C26 113(2) . . ?
C41 C40 C39 119.2(16) . . ?
C41 C40 O6 118.0(12) . . ?
O6 C40 C39 122.8(15) . . ?
C40 C41 C42 117.4(11) . . ?
C43 C42 C41 124.3(11) . . ?
C42 C43 C44 114.3(12) . . ?
C32 C27 C28 118(2) . . ?
C32 C27 C26 130(2) . . ?
C26 C27 C28 112(3) . . ?
C29 C28 C27 117.6(18) . . ?
O4 C28 C27 126(2) . . ?
O4 C28 C29 116.7(17) . . ?
C28 C29 C30 118.7(11) . . ?
C31 C30 C29 124.0(12) . . ?
C32 C31 C30 115.2(11) . . ?
C27 C32 O5 115.4(16) . . ?
C27 C32 C31 126.2(18) . . ?
C31 C32 O5 118.4(15) . . ?
C34 C33 C26 119(2) . . ?
C38 C33 C34 119.2(6) . . ?
C38 C33 C26 122(2) . . ?
C33 C34 O5 119.0(10) . . ?
C35 C34 O5 119.8(10) . . ?
C35 C34 C33 121.2(9) . . ?
C34 C35 C36 117.4(8) . . ?
C37 C36 C35 125.0(7) . . ?
C36 C37 C38 114.7(8) . . ?
C33 C38 C37 122.5(8) . . ?
C33 C38 O6 120.8(11) . . ?
O6 C38 C37 116.7(10) . . ?
C38 O6 C40 117.8(10) . . ?
C45 C50 C49 120.9(7) . . ?
C50 C49 C48 119.3(7) . . ?
C47 C48 C49 120.0(8) . . ?
C46 C47 C48 119.8(9) . . ?
C47 C46 C45 121.2(13) . . ?
C39 C26 S2 108(2) . . ?
C27 C26 C39 111.2(4) . . ?
C27 C26 C33 107(3) . . ?
C27 C26 S2 114(2) . . ?
C33 C26 C39 113(3) . . ?
C33 C26 S2 103.6(3) . . ?
C45 S2 C26 100.5(3) . . ?
C50 C45 C46 118.8(7) . . ?
C50 C45 S2 120.1(14) . . ?
C46 C45 S2 121.1(18) . . ?
C28 O4 C44 117.7(5) . . ?

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

data_11
_database_code_depnum_ccdc_archive 'CCDC 2035923'
loop_
_audit_author_name
_audit_author_address
'Jules Moutet'
;University of Arizona
United States of America
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            11
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H12 B F24, C30 H29 N2 O3'
_chemical_formula_sum            'C62 H41 B F24 N2 O3'
_chemical_formula_weight         1328.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   13.4502(6)
_cell_length_b                   15.5304(7)
_cell_length_c                   16.0826(7)
_cell_angle_alpha                106.612(2)
_cell_angle_beta                 101.5130(10)
_cell_angle_gamma                105.3750(10)
_cell_volume                     2962.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.270
_cell_measurement_theta_min      2.278
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0605 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.9136.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.319
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65798
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         1.384
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                9790
_reflns_number_total             12267
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         12267
_refine_ls_number_restraints     1680
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+1.5289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F7-F8
\\sim F8-F9 \\sim F9-F7 \\sim F10-
 F11 \\sim F11-F12 \\sim F12-F10 \\sim F13-F14 \\sim F14-F15 \\sim F15-F13
\\sim F16-F17 \\sim F17-F18 ~
 F18-F16 \\sim F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F22-F23 \\sim F23-F24
\\sim F24-F22
 with sigma of 0.03
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
\\sim F7A-F8A \\sim F8A-F9A
 \\sim F9A-F7A \\sim F10A-F11A \\sim F11A-F12A \\sim F12A-F10A \\sim F13A-F14A
\\sim F14A-F15A \\sim F15A-
 F13A \\sim F16A-F17A \\sim F17A-F18A \\sim F18A-F16A \\sim F19A-F20A \\sim
F20A-F21A \\sim F21A-F19A ~
 F22A-F23A \\sim F23A-F24A \\sim F24A-F22A
 with sigma of 0.03
 F24-C61 \\sim F23-C61 \\sim F22-C61 \\sim F20-C62 \\sim F19-C62 \\sim F21-C62
\\sim F6-C38 \\sim F5-C38 ~
 F4-C38 \\sim F8-C45 \\sim F7-C45 \\sim F9-C45 \\sim F2-C37 \\sim F1-C37 \\sim
F3-C37 \\sim F12-C46 \\sim F10-
 C46 \\sim F11-C46 \\sim F15-C53 \\sim F14-C53 \\sim F13-C53 \\sim F18-C54
\\sim F16-C54 \\sim F17-C54
 with sigma of 0.02
 F18A-C54 \\sim F17A-C54 \\sim F16A-C54 \\sim F15A-C53 \\sim F14A-C53 \\sim
F13A-C53 \\sim F1A-C37 ~
 F2A-C37 \\sim F3A-C37 \\sim F5A-C38 \\sim F4A-C38 \\sim F6A-C38 \\sim F12A-C46
\\sim F10A-C46 \\sim F11A-
 C46 \\sim F8A-C45 \\sim F9A-C45 \\sim F7A-C45 \\sim F24A-C61 \\sim F23A-C61
\\sim F22A-C61 \\sim F21A-C62
 \\sim F19A-C62 \\sim F20A-C62
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1 \\sim F9A \\sim F1A \\sim F2 \\sim F17A \\sim F3 \\sim F5A \\sim F4 \\sim
F13A \\sim F5 \\sim F21A \\sim F6 \\sim F3A \\sim F7 \\sim F7A \\sim F8 \\sim
F11A \\sim F9 \\sim F15A \\sim F10 \\sim F19A \\sim F11 \\sim F24A \\sim F12
\\sim F2A \\sim F13 \\sim F4A \\sim F14 \\sim F6A \\sim F15 \\sim F8A \\sim F16
\\sim F10A \\sim F17 \\sim F12A \\sim F18 \\sim F14A \\sim F19 \\sim F16A \\sim
F20 \\sim F18A \\sim F21 \\sim F20A \\sim F22 \\sim F22A \\sim F23 \\sim F23A
\\sim F24: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008
within 2A
C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
Uanis(F1) \\sim Ueq, Uanis(F9A) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F5A) \\sim Ueq,
Uanis(F4) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F21A)
\\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F7) \\sim Ueq,
Uanis(F7A) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F9)
\\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F19A) \\sim Ueq,
Uanis(F11) \\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(F6A) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F12A) \\sim Ueq,
Uanis(F18) \\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F16A)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F21) \\sim Ueq,
Uanis(F20A) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F22A) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F19A) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(5)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(5)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(6)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(6)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(7)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(7)
 Sof(F22A)=Sof(F24A)=Sof(F23A)=1-FVAR(8)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(8)
5.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C34(H34), C36(H36), C40(H40), C42(H42), C44(H44), C48(H48),
 C50(H50), C52(H52), C56(H56), C58(H58), C60(H60), C4(H4), C5(H5), C6(H6),
 C10(H10), C11(H11), C12(H12), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22)
5.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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
F1 F 0.1169(5) 0.0754(5) 0.0491(6) 0.0470(12) Uani 0.67(2) 1 d D U P A 1
F2 F 0.2770(6) 0.0922(6) 0.0410(4) 0.0598(14) Uani 0.67(2) 1 d D U P A 1
F3 F 0.2032(6) 0.1905(4) 0.0119(3) 0.0450(10) Uani 0.67(2) 1 d D U P A 1
F4 F 0.5151(6) 0.4578(5) 0.2704(7) 0.0647(16) Uani 0.514(16) 1 d D U P B 1
F5 F 0.3803(10) 0.5055(10) 0.2656(8) 0.056(2) Uani 0.514(16) 1 d D U P B 1
F6 F 0.4699(8) 0.5069(6) 0.3923(5) 0.0667(18) Uani 0.514(16) 1 d D U P B 1
F7 F 0.6814(19) 0.3692(12) 0.5725(17) 0.038(3) Uani 0.196(12) 1 d D U P C 1
F8 F 0.6730(13) 0.3071(13) 0.6734(7) 0.047(3) Uani 0.196(12) 1 d D U P C 1
F9 F 0.7632(7) 0.2758(9) 0.5744(12) 0.058(3) Uani 0.196(12) 1 d D U P C 1
F10 F 0.5749(4) -0.0647(4) 0.3938(5) 0.0355(10) Uani 0.75(3) 1 d D U P D 1
F11 F 0.4096(4) -0.1133(6) 0.3114(7) 0.0386(13) Uani 0.75(3) 1 d D U P D 1
F12 F 0.5361(8) -0.0298(5) 0.2737(4) 0.0413(11) Uani 0.75(3) 1 d D U P D 1
F13 F -0.027(3) -0.180(5) 0.455(5) 0.042(4) Uani 0.016(3) 1 d D U P E 1
F14 F 0.130(5) -0.078(4) 0.5317(19) 0.039(4) Uani 0.016(3) 1 d D U P E 1
F15 F 0.113(6) -0.197(4) 0.419(5) 0.045(4) Uani 0.016(3) 1 d D U P E 1
F16 F -0.20893(17) -0.0063(2) 0.27759(13) 0.0588(7) Uani 0.824(7) 1 d D U P F 1
F17 F -0.1785(3) -0.1015(2) 0.1705(2) 0.0683(10) Uani 0.824(7) 1 d D U P F 1
F18 F -0.12518(17) 0.0492(3) 0.1951(3) 0.0758(10) Uani 0.824(7) 1 d D U P F 1
F19 F 0.2503(3) 0.3318(4) 0.7993(2) 0.0727(11) Uani 0.554(4) 1 d D U P G 1
F20 F 0.4089(3) 0.3806(3) 0.7897(3) 0.0664(14) Uani 0.554(4) 1 d D U P G 1
F21 F 0.3241(3) 0.23344(18) 0.74862(15) 0.0555(8) Uani 0.554(4) 1 d D U P G 1
F22 F 0.1309(14) 0.4775(7) 0.4953(11) 0.049(2) Uani 0.295(17) 1 d D U P H 1
F23 F 0.0221(12) 0.4274(13) 0.5765(9) 0.071(2) Uani 0.295(17) 1 d D U P H 1
F24 F -0.0075(11) 0.3510(11) 0.4401(8) 0.072(2) Uani 0.295(17) 1 d D U P H 1
C31 C 0.28207(12) 0.22141(11) 0.32446(11) 0.0199(3) Uani 1 1 d . . . . .
C32 C 0.24226(13) 0.16545(12) 0.23176(11) 0.0214(3) Uani 1 1 d . . . . .
H32 H 0.203853 0.098971 0.213583 0.026 Uiso 1 1 calc R U . . .
C33 C 0.25744(13) 0.20466(13) 0.16518(11) 0.0246(4) Uani 1 1 d . . . . .
C34 C 0.31551(14) 0.30041(13) 0.18861(12) 0.0265(4) Uani 1 1 d . . . . .
H34 H 0.325044 0.326999 0.143181 0.032 Uiso 1 1 calc R U . . .
C35 C 0.35961(13) 0.35683(12) 0.28036(12) 0.0254(4) Uani 1 1 d . . . . .
C36 C 0.34214(13) 0.31849(12) 0.34650(11) 0.0224(3) Uani 1 1 d . . . . .
H36 H 0.371657 0.359050 0.408656 0.027 Uiso 1 1 calc R U . . .
C37 C 0.21258(16) 0.14155(14) 0.06708(12) 0.0319(4) Uani 1 1 d D . . . .
C38 C 0.42938(16) 0.45861(14) 0.30563(14) 0.0361(4) Uani 1 1 d D . . . .
C39 C 0.38339(12) 0.15496(11) 0.43104(10) 0.0189(3) Uani 1 1 d . . . . .
C40 C 0.47707(13) 0.22423(11) 0.49649(11) 0.0209(3) Uani 1 1 d . . . . .
H40 H 0.474254 0.284744 0.528827 0.025 Uiso 1 1 calc R U . . .
C41 C 0.57435(13) 0.20748(12) 0.51587(11) 0.0234(3) Uani 1 1 d . . . . .
C42 C 0.58312(13) 0.12128(12) 0.46883(11) 0.0221(3) Uani 1 1 d . . . . .
H42 H 0.649382 0.109737 0.482059 0.027 Uiso 1 1 calc R U . . .
C43 C 0.49208(13) 0.05227(11) 0.40176(11) 0.0206(3) Uani 1 1 d . . . . .
C44 C 0.39442(12) 0.06866(11) 0.38350(10) 0.0194(3) Uani 1 1 d . . . . .
H44 H 0.333446 0.019879 0.337430 0.023 Uiso 1 1 calc R U . . .
C45 C 0.66938(14) 0.28465(13) 0.58907(12) 0.0311(4) Uani 1 1 d D . . . .
C46 C 0.50162(14) -0.03863(12) 0.34513(12) 0.0265(4) Uani 1 1 d D . . . .
C47 C 0.16352(12) 0.08207(11) 0.37394(10) 0.0194(3) Uani 1 1 d . . . . .
C48 C 0.16113(13) 0.01442(11) 0.41635(11) 0.0206(3) Uani 1 1 d . . . . .
H48 H 0.225854 0.019768 0.457463 0.025 Uiso 1 1 calc R U . . .
C49 C 0.06694(13) -0.06010(12) 0.39998(11) 0.0235(3) Uani 1 1 d . . . . .
C50 C -0.02930(14) -0.07084(12) 0.34024(12) 0.0279(4) Uani 1 1 d . . . . .
H50 H -0.093566 -0.122132 0.328713 0.034 Uiso 1 1 calc R U . . .
C51 C -0.02913(13) -0.00480(13) 0.29791(12) 0.0264(4) Uani 1 1 d . . . . .
C52 C 0.06483(13) 0.07009(12) 0.31471(11) 0.0229(3) Uani 1 1 d . . . . .
H52 H 0.062186 0.114687 0.285110 0.028 Uiso 1 1 calc R U . . .
C53 C 0.06614(14) -0.13221(13) 0.44553(13) 0.0295(4) Uani 1 1 d D . . . .
C54 C -0.13334(15) -0.01519(15) 0.23453(14) 0.0382(5) Uani 1 1 d D . . . .
C55 C 0.25359(12) 0.25257(11) 0.49067(11) 0.0203(3) Uani 1 1 d . . . . .
C56 C 0.18499(14) 0.30389(12) 0.47540(12) 0.0247(3) Uani 1 1 d . . . . .
H56 H 0.157255 0.301364 0.415262 0.030 Uiso 1 1 calc R U . . .
C57 C 0.15598(15) 0.35842(13) 0.54504(13) 0.0306(4) Uani 1 1 d . . . . .
C58 C 0.19673(15) 0.36651(13) 0.63413(13) 0.0323(4) Uani 1 1 d . . . . .
H58 H 0.178177 0.404785 0.682031 0.039 Uiso 1 1 calc R U . . .
C59 C 0.26542(14) 0.31696(14) 0.65109(12) 0.0309(4) Uani 1 1 d . . . . .
C60 C 0.29213(13) 0.26058(12) 0.58103(11) 0.0247(3) Uani 1 1 d . . . . .
H60 H 0.338098 0.226329 0.594926 0.030 Uiso 1 1 calc R U . . .
C61 C 0.0778(2) 0.40668(18) 0.52162(17) 0.0512(6) Uani 1 1 d D . . . .
C62 C 0.31176(16) 0.32432(18) 0.74622(13) 0.0454(5) Uani 1 1 d D . . . .
B1 B 0.27107(14) 0.17721(13) 0.40468(12) 0.0187(3) Uani 1 1 d . . . . .
F1A F 0.1378(11) 0.0590(9) 0.0484(12) 0.051(2) Uani 0.33(2) 1 d D U P A 2
F2A F 0.2911(7) 0.1237(9) 0.0350(8) 0.053(2) Uani 0.33(2) 1 d D U P A 2
F3A F 0.1657(13) 0.1830(8) 0.0152(8) 0.052(2) Uani 0.33(2) 1 d D U P A 2
F4A F 0.5316(4) 0.4716(5) 0.3134(8) 0.0640(17) Uani 0.486(16) 1 d D U P B 2
F5A F 0.3961(11) 0.5013(11) 0.2516(8) 0.055(2) Uani 0.486(16) 1 d D U P B 2
F6A F 0.4308(9) 0.5141(6) 0.3888(5) 0.0609(17) Uani 0.486(16) 1 d D U P B 2
F7A F 0.7024(5) 0.3626(4) 0.5689(4) 0.0535(11) Uani 0.804(12) 1 d D U P C 2
F8A F 0.6451(3) 0.3133(3) 0.66707(19) 0.0366(7) Uani 0.804(12) 1 d D U P C 2
F9A F 0.7538(2) 0.25626(19) 0.6101(3) 0.0481(8) Uani 0.804(12) 1 d D U P C 2
F10A F 0.5866(12) -0.0595(14) 0.3734(14) 0.046(3) Uani 0.25(3) 1 d D U P D 2
F11A F 0.4131(14) -0.1128(16) 0.3279(18) 0.033(3) Uani 0.25(3) 1 d D U P D 2
F12A F 0.5018(18) -0.0353(12) 0.2625(9) 0.042(2) Uani 0.25(3) 1 d D U P D 2
F13A F -0.01113(10) -0.14196(10) 0.48684(10) 0.0379(3) Uani 0.984(3) 1 d D U P
E 2
F14A F 0.15957(10) -0.11024(10) 0.50846(9) 0.0418(4) Uani 0.984(3) 1 d D U P E
2
F15A F 0.04681(12) -0.21973(8) 0.38550(9) 0.0423(4) Uani 0.984(3) 1 d D U P E 2
F16A F -0.1768(10) 0.0412(11) 0.2668(9) 0.081(3) Uani 0.176(7) 1 d D U P F 2
F17A F -0.2008(12) -0.1023(7) 0.1894(10) 0.053(3) Uani 0.176(7) 1 d D U P F 2
F18A F -0.1093(8) 0.0051(11) 0.1599(7) 0.064(3) Uani 0.176(7) 1 d D U P F 2
F19A F 0.2561(4) 0.2706(4) 0.7706(3) 0.0820(17) Uani 0.446(4) 1 d D U P G 2
F20A F 0.4132(4) 0.3411(4) 0.7635(3) 0.0640(14) Uani 0.446(4) 1 d D U P G 2
F21A F 0.3147(4) 0.4181(3) 0.80456(19) 0.0754(13) Uani 0.446(4) 1 d D U P G 2
F22A F -0.0153(5) 0.3455(5) 0.4688(6) 0.0956(19) Uani 0.705(17) 1 d D U P H 2
F24A F 0.1107(7) 0.4705(5) 0.4841(5) 0.0662(16) Uani 0.705(17) 1 d D U P H 2
O1 O -0.05043(10) 0.22497(9) 0.07886(8) 0.0286(3) Uani 1 1 d . . . . .
O2 O -0.19916(10) 0.35625(10) -0.13209(8) 0.0311(3) Uani 1 1 d . . . . .
O3 O -0.06175(10) 0.54328(8) 0.18751(8) 0.0285(3) Uani 1 1 d . . . . .
N1 N -0.36376(11) 0.30406(10) 0.06096(9) 0.0238(3) Uani 1 1 d . . . . .
N2 N -0.32984(12) 0.27306(11) 0.18587(10) 0.0279(3) Uani 1 1 d . . . . .
C1 C -0.15459(12) 0.35734(11) 0.05306(10) 0.0202(3) Uani 1 1 d . . . . .
C2 C -0.05528(12) 0.38455(12) 0.13171(10) 0.0207(3) Uani 1 1 d . . . . .
C3 C -0.01510(13) 0.47557(12) 0.19729(11) 0.0238(3) Uani 1 1 d . . . . .
C4 C 0.06927(14) 0.49978(14) 0.27422(12) 0.0293(4) Uani 1 1 d . . . . .
H4 H 0.096767 0.562337 0.319002 0.035 Uiso 1 1 calc R U . . .
C5 C 0.11286(14) 0.43071(14) 0.28456(12) 0.0311(4) Uani 1 1 d . . . . .
H5 H 0.170569 0.446537 0.337473 0.037 Uiso 1 1 calc R U . . .
C6 C 0.07451(14) 0.33877(14) 0.21964(12) 0.0281(4) Uani 1 1 d . . . . .
H6 H 0.105243 0.292175 0.227724 0.034 Uiso 1 1 calc R U . . .
C7 C -0.00967(13) 0.31698(12) 0.14290(11) 0.0231(3) Uani 1 1 d . . . . .
C8 C -0.14466(13) 0.28229(12) -0.02567(11) 0.0230(3) Uani 1 1 d . . . . .
C9 C -0.09627(14) 0.21727(12) -0.00986(12) 0.0269(4) Uani 1 1 d . . . . .
C10 C -0.08736(15) 0.14654(14) -0.08006(13) 0.0355(4) Uani 1 1 d . . . . .
H10 H -0.057894 0.100424 -0.068417 0.043 Uiso 1 1 calc R U . . .
C11 C -0.12257(16) 0.14462(15) -0.16799(14) 0.0398(5) Uani 1 1 d . . . . .
H11 H -0.120615 0.094412 -0.217256 0.048 Uiso 1 1 calc R U . . .
C12 C -0.16043(15) 0.21410(15) -0.18552(12) 0.0352(4) Uani 1 1 d . . . . .
H12 H -0.180648 0.213956 -0.245641 0.042 Uiso 1 1 calc R U . . .
C13 C -0.16824(14) 0.28397(13) -0.11348(11) 0.0271(4) Uani 1 1 d . . . . .
C14 C -0.14633(13) 0.44533(12) 0.02949(11) 0.0223(3) Uani 1 1 d . . . . .
C15 C -0.17274(14) 0.44075(13) -0.06046(12) 0.0272(4) Uani 1 1 d . . . . .
C16 C -0.17447(15) 0.52149(15) -0.08030(14) 0.0352(4) Uani 1 1 d . . . . .
H16 H -0.195848 0.517784 -0.141564 0.042 Uiso 1 1 calc R U . . .
C17 C -0.14456(16) 0.60752(15) -0.00945(16) 0.0393(5) Uani 1 1 d . . . . .
H17 H -0.149776 0.662259 -0.022724 0.047 Uiso 1 1 calc R U . . .
C18 C -0.10706(15) 0.61643(13) 0.08068(15) 0.0348(4) Uani 1 1 d . . . . .
H18 H -0.082953 0.676790 0.128499 0.042 Uiso 1 1 calc R U . . .
C19 C -0.10593(13) 0.53472(12) 0.09858(12) 0.0258(4) Uani 1 1 d . . . . .
C20 C -0.25089(13) 0.32267(11) 0.09024(11) 0.0216(3) Uani 1 1 d . . . . .
C21 C -0.23387(14) 0.30304(13) 0.16804(12) 0.0273(4) Uani 1 1 d . . . . .
H21 H -0.165590 0.309228 0.204500 0.033 Uiso 1 1 calc R U . . .
C22 C -0.40585(14) 0.27468(13) 0.12085(12) 0.0273(4) Uani 1 1 d . . . . .
H22 H -0.480300 0.257336 0.117094 0.033 Uiso 1 1 calc R U . . .
C23 C -0.43622(14) 0.31497(15) -0.01873(12) 0.0334(4) Uani 1 1 d . . . . .
C24 C -0.42299(16) 0.25625(17) -0.10643(13) 0.0420(5) Uani 1 1 d . . . . .
H24A H -0.467707 0.263934 -0.158039 0.063 Uiso 1 1 calc R U . . .
H24B H -0.445692 0.188632 -0.113041 0.063 Uiso 1 1 calc R U . . .
H24C H -0.347043 0.278261 -0.104826 0.063 Uiso 1 1 calc R U . . .
C25 C -0.40750(17) 0.42084(17) -0.00311(15) 0.0428(5) Uani 1 1 d . . . . .
H25A H -0.331240 0.447930 0.001153 0.064 Uiso 1 1 calc R U . . .
H25B H -0.420071 0.453634 0.053557 0.064 Uiso 1 1 calc R U . . .
H25C H -0.452649 0.429299 -0.053964 0.064 Uiso 1 1 calc R U . . .
C26 C -0.55434(16) 0.2752(2) -0.02105(15) 0.0557(7) Uani 1 1 d . . . . .
H26A H -0.601570 0.278051 -0.074376 0.084 Uiso 1 1 calc R U . . .
H26B H -0.565106 0.313483 0.034261 0.084 Uiso 1 1 calc R U . . .
H26C H -0.571857 0.208616 -0.024502 0.084 Uiso 1 1 calc R U . . .
C27 C -0.34176(17) 0.24951(18) 0.26905(15) 0.0442(5) Uani 1 1 d . U . . .
C28 C -0.46090(17) 0.20577(18) 0.25759(17) 0.0463(5) Uani 1 1 d . U . . .
H28A H -0.469578 0.189727 0.310997 0.070 Uiso 1 1 calc R U . . .
H28B H -0.493189 0.147580 0.203095 0.070 Uiso 1 1 calc R U . . .
H28C H -0.496990 0.251705 0.251257 0.070 Uiso 1 1 calc R U . . .
C29 C -0.2890(2) 0.3420(2) 0.34947(16) 0.0724(8) Uani 1 1 d . U . . .
H29A H -0.326534 0.386830 0.342442 0.109 Uiso 1 1 calc R U . . .
H29B H -0.213143 0.369805 0.352909 0.109 Uiso 1 1 calc R U . . .
H29C H -0.292991 0.329602 0.405336 0.109 Uiso 1 1 calc R U . . .
C30 C -0.2846(2) 0.1780(2) 0.2755(2) 0.0741(9) Uani 1 1 d . U . . .
H30A H -0.292421 0.159755 0.328031 0.111 Uiso 1 1 calc R U . . .
H30B H -0.207826 0.207177 0.282733 0.111 Uiso 1 1 calc R U . . .
H30C H -0.316973 0.120943 0.219929 0.111 Uiso 1 1 calc R U . . .
F23A F 0.0652(6) 0.4623(4) 0.5991(4) 0.0585(13) Uani 0.705(17) 1 d D U P H 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
F1 C37 1.333(5) . ?
F2 C37 1.352(5) . ?
F3 C37 1.332(5) . ?
F4 C38 1.383(6) . ?
F5 C38 1.317(8) . ?
F6 C38 1.297(7) . ?
F7 C45 1.388(12) . ?
F8 C45 1.288(11) . ?
F9 C45 1.364(9) . ?
F10 C46 1.354(4) . ?
F11 C46 1.335(5) . ?
F12 C46 1.350(4) . ?
F13 C53 1.338(15) . ?
F14 C53 1.357(15) . ?
F15 C53 1.340(15) . ?
F16 C54 1.354(3) . ?
F17 C54 1.324(3) . ?
F18 C54 1.321(3) . ?
F19 C62 1.304(3) . ?
F20 C62 1.281(4) . ?
F21 C62 1.475(3) . ?
F22 C61 1.367(10) . ?
F23 C61 1.295(8) . ?
F24 C61 1.417(11) . ?
C31 C32 1.399(2) . ?
C31 C36 1.409(2) . ?
C31 B1 1.639(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(2) . ?
C33 C34 1.382(3) . ?
C33 C37 1.495(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(3) . ?
C35 C36 1.389(2) . ?
C35 C38 1.496(3) . ?
C36 H36 0.9500 . ?
C37 F1A 1.312(10) . ?
C37 F2A 1.323(8) . ?
C37 F3A 1.350(8) . ?
C38 F4A 1.310(6) . ?
C38 F5A 1.313(9) . ?
C38 F6A 1.361(7) . ?
C39 C40 1.399(2) . ?
C39 C44 1.403(2) . ?
C39 B1 1.639(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(2) . ?
C41 C42 1.385(2) . ?
C41 C45 1.495(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(2) . ?
C43 C44 1.394(2) . ?
C43 C46 1.499(2) . ?
C44 H44 0.9500 . ?
C45 F7A 1.328(4) . ?
C45 F8A 1.342(3) . ?
C45 F9A 1.340(3) . ?
C46 F10A 1.300(11) . ?
C46 F11A 1.334(12) . ?
C46 F12A 1.345(11) . ?
C47 C48 1.404(2) . ?
C47 C52 1.403(2) . ?
C47 B1 1.638(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(2) . ?
C49 C50 1.387(2) . ?
C49 C53 1.502(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(3) . ?
C51 C52 1.388(2) . ?
C51 C54 1.499(2) . ?
C52 H52 0.9500 . ?
C53 F13A 1.339(2) . ?
C53 F14A 1.337(2) . ?
C53 F15A 1.345(2) . ?
C54 F16A 1.230(8) . ?
C54 F17A 1.305(10) . ?
C54 F18A 1.401(9) . ?
C55 C56 1.400(2) . ?
C55 C60 1.399(2) . ?
C55 B1 1.639(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(2) . ?
C57 C58 1.384(3) . ?
C57 C61 1.493(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(3) . ?
C59 C60 1.389(2) . ?
C59 C62 1.491(3) . ?
C60 H60 0.9500 . ?
C61 F22A 1.295(6) . ?
C61 F24A 1.326(6) . ?
C61 F23A 1.370(4) . ?
C62 F19A 1.176(4) . ?
C62 F20A 1.275(5) . ?
C62 F21A 1.475(4) . ?
O1 C7 1.386(2) . ?
O1 C9 1.394(2) . ?
O2 C13 1.383(2) . ?
O2 C15 1.379(2) . ?
O3 C3 1.389(2) . ?
O3 C19 1.388(2) . ?
N1 C20 1.419(2) . ?
N1 C22 1.337(2) . ?
N1 C23 1.528(2) . ?
N2 C21 1.368(2) . ?
N2 C22 1.319(2) . ?
N2 C27 1.511(2) . ?
C1 C2 1.511(2) . ?
C1 C8 1.512(2) . ?
C1 C14 1.502(2) . ?
C1 C20 1.565(2) . ?
C2 C3 1.385(2) . ?
C2 C7 1.384(2) . ?
C3 C4 1.381(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(2) . ?
C8 C9 1.392(2) . ?
C8 C13 1.394(2) . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C14 C15 1.395(2) . ?
C14 C19 1.391(2) . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(2) . ?
C20 C21 1.361(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.518(3) . ?
C23 C25 1.518(3) . ?
C23 C26 1.533(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.516(3) . ?
C27 C29 1.507(4) . ?
C27 C30 1.524(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C32 C31 C36 115.93(15) . . ?
C32 C31 B1 123.24(14) . . ?
C36 C31 B1 120.58(14) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.82(15) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C37 119.52(16) . . ?
C34 C33 C32 121.05(16) . . ?
C34 C33 C37 119.41(15) . . ?
C33 C34 H34 120.9 . . ?
C33 C34 C35 118.29(15) . . ?
C35 C34 H34 120.9 . . ?
C34 C35 C38 118.16(16) . . ?
C36 C35 C34 120.66(16) . . ?
C36 C35 C38 121.14(16) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 C31 122.17(16) . . ?
C35 C36 H36 118.9 . . ?
F1 C37 F2 105.3(4) . . ?
F1 C37 C33 112.3(4) . . ?
F2 C37 C33 111.8(3) . . ?
F3 C37 F1 108.7(4) . . ?
F3 C37 F2 105.5(3) . . ?
F3 C37 C33 112.7(3) . . ?
F1A C37 C33 115.9(8) . . ?
F1A C37 F2A 107.4(7) . . ?
F1A C37 F3A 104.4(7) . . ?
F2A C37 C33 110.1(5) . . ?
F2A C37 F3A 106.3(6) . . ?
F3A C37 C33 112.2(5) . . ?
F4 C38 C35 107.5(3) . . ?
F5 C38 F4 104.0(6) . . ?
F5 C38 C35 112.3(7) . . ?
F6 C38 F4 107.2(4) . . ?
F6 C38 F5 109.9(7) . . ?
F6 C38 C35 115.2(4) . . ?
F4A C38 C35 114.7(3) . . ?
F4A C38 F5A 108.0(7) . . ?
F4A C38 F6A 103.7(4) . . ?
F5A C38 C35 114.4(7) . . ?
F5A C38 F6A 103.5(7) . . ?
F6A C38 C35 111.4(4) . . ?
C40 C39 C44 115.81(14) . . ?
C40 C39 B1 121.91(14) . . ?
C44 C39 B1 122.01(14) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.24(15) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C45 118.49(15) . . ?
C42 C41 C40 120.96(15) . . ?
C42 C41 C45 120.56(15) . . ?
C41 C42 H42 121.0 . . ?
C41 C42 C43 117.94(15) . . ?
C43 C42 H42 121.0 . . ?
C42 C43 C44 120.98(15) . . ?
C42 C43 C46 118.95(14) . . ?
C44 C43 C46 119.99(14) . . ?
C39 C44 H44 119.0 . . ?
C43 C44 C39 122.03(15) . . ?
C43 C44 H44 119.0 . . ?
F7 C45 C41 108.2(11) . . ?
F8 C45 F7 104.7(11) . . ?
F8 C45 F9 112.9(7) . . ?
F8 C45 C41 121.4(8) . . ?
F9 C45 F7 95.9(10) . . ?
F9 C45 C41 110.3(4) . . ?
F7A C45 C41 112.8(3) . . ?
F7A C45 F8A 105.8(3) . . ?
F7A C45 F9A 108.5(3) . . ?
F8A C45 C41 111.1(2) . . ?
F9A C45 C41 113.19(17) . . ?
F9A C45 F8A 104.9(2) . . ?
F10 C46 C43 111.3(3) . . ?
F11 C46 F10 106.4(4) . . ?
F11 C46 F12 106.6(4) . . ?
F11 C46 C43 114.1(5) . . ?
F12 C46 F10 105.7(3) . . ?
F12 C46 C43 112.3(3) . . ?
F10A C46 C43 118.3(8) . . ?
F10A C46 F11A 109.2(13) . . ?
F10A C46 F12A 105.3(7) . . ?
F11A C46 C43 110.4(13) . . ?
F11A C46 F12A 103.7(11) . . ?
F12A C46 C43 108.8(8) . . ?
C48 C47 B1 120.87(13) . . ?
C52 C47 C48 115.84(15) . . ?
C52 C47 B1 122.66(14) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 121.96(15) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 C53 121.19(15) . . ?
C50 C49 C48 120.97(15) . . ?
C50 C49 C53 117.84(15) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 C49 118.17(16) . . ?
C51 C50 H50 120.9 . . ?
C50 C51 C52 120.90(15) . . ?
C50 C51 C54 118.33(16) . . ?
C52 C51 C54 120.76(16) . . ?
C47 C52 H52 118.9 . . ?
C51 C52 C47 122.17(15) . . ?
C51 C52 H52 118.9 . . ?
F13 C53 F14 104.9(18) . . ?
F13 C53 F15 106.3(19) . . ?
F13 C53 C49 118(3) . . ?
F14 C53 C49 103(3) . . ?
F15 C53 F14 103.5(18) . . ?
F15 C53 C49 119(3) . . ?
F13A C53 C49 112.08(14) . . ?
F13A C53 F15A 106.10(14) . . ?
F14A C53 C49 113.19(14) . . ?
F14A C53 F13A 106.82(15) . . ?
F14A C53 F15A 106.44(14) . . ?
F15A C53 C49 111.73(15) . . ?
F16 C54 C51 112.10(17) . . ?
F17 C54 F16 104.1(2) . . ?
F17 C54 C51 112.0(2) . . ?
F18 C54 F16 105.1(2) . . ?
F18 C54 F17 108.5(3) . . ?
F18 C54 C51 114.29(17) . . ?
F16A C54 C51 114.2(5) . . ?
F16A C54 F17A 113.4(9) . . ?
F16A C54 F18A 106.3(8) . . ?
F17A C54 C51 116.5(7) . . ?
F17A C54 F18A 97.1(7) . . ?
F18A C54 C51 107.1(5) . . ?
C56 C55 B1 120.26(14) . . ?
C60 C55 C56 115.55(15) . . ?
C60 C55 B1 123.62(14) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 C55 122.36(16) . . ?
C57 C56 H56 118.8 . . ?
C56 C57 C61 118.61(17) . . ?
C58 C57 C56 120.95(16) . . ?
C58 C57 C61 120.43(17) . . ?
C57 C58 H58 121.1 . . ?
C57 C58 C59 117.76(16) . . ?
C59 C58 H58 121.1 . . ?
C58 C59 C60 121.15(16) . . ?
C58 C59 C62 119.47(17) . . ?
C60 C59 C62 119.37(18) . . ?
C55 C60 H60 118.9 . . ?
C59 C60 C55 122.19(16) . . ?
C59 C60 H60 118.9 . . ?
F22 C61 F24 99.5(9) . . ?
F22 C61 C57 106.3(7) . . ?
F23 C61 F22 117.8(9) . . ?
F23 C61 F24 99.5(8) . . ?
F23 C61 C57 118.1(5) . . ?
F24 C61 C57 114.1(8) . . ?
F22A C61 C57 111.7(4) . . ?
F22A C61 F24A 108.4(5) . . ?
F22A C61 F23A 109.5(4) . . ?
F24A C61 C57 115.0(4) . . ?
F24A C61 F23A 101.5(4) . . ?
F23A C61 C57 110.2(3) . . ?
F19 C62 F21 97.8(3) . . ?
F19 C62 C59 116.8(2) . . ?
F20 C62 F19 110.2(3) . . ?
F20 C62 F21 99.1(3) . . ?
F20 C62 C59 118.4(3) . . ?
F21 C62 C59 111.05(18) . . ?
F19A C62 C59 114.6(2) . . ?
F19A C62 F20A 122.5(5) . . ?
F19A C62 F21A 102.7(4) . . ?
F20A C62 C59 109.9(3) . . ?
F20A C62 F21A 98.5(3) . . ?
F21A C62 C59 105.5(2) . . ?
C31 B1 C39 104.14(12) . . ?
C31 B1 C55 110.93(13) . . ?
C39 B1 C55 113.37(13) . . ?
C47 B1 C31 113.61(13) . . ?
C47 B1 C39 112.40(13) . . ?
C47 B1 C55 102.70(12) . . ?
C7 O1 C9 115.33(13) . . ?
C15 O2 C13 117.45(13) . . ?
C19 O3 C3 115.43(13) . . ?
C20 N1 C23 132.49(14) . . ?
C22 N1 C20 107.40(13) . . ?
C22 N1 C23 120.07(14) . . ?
C21 N2 C27 124.73(15) . . ?
C22 N2 C21 107.36(14) . . ?
C22 N2 C27 127.79(15) . . ?
C2 C1 C8 106.26(13) . . ?
C2 C1 C20 104.08(12) . . ?
C8 C1 C20 115.61(13) . . ?
C14 C1 C2 106.00(13) . . ?
C14 C1 C8 108.10(13) . . ?
C14 C1 C20 115.84(13) . . ?
C3 C2 C1 119.67(14) . . ?
C7 C2 C1 120.50(15) . . ?
C7 C2 C3 119.60(15) . . ?
C2 C3 O3 119.99(14) . . ?
C4 C3 O3 118.99(15) . . ?
C4 C3 C2 120.99(16) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.45(17) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.86(16) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.27(16) . . ?
C7 C6 H6 120.9 . . ?
C2 C7 O1 120.31(14) . . ?
C2 C7 C6 120.82(16) . . ?
C6 C7 O1 118.82(15) . . ?
C9 C8 C1 120.11(15) . . ?
C9 C8 C13 117.36(15) . . ?
C13 C8 C1 121.88(15) . . ?
C8 C9 O1 120.15(15) . . ?
C10 C9 O1 117.89(15) . . ?
C10 C9 C8 121.89(17) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.28(18) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.51(18) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.57(17) . . ?
C13 C12 H12 120.7 . . ?
O2 C13 C8 121.27(15) . . ?
O2 C13 C12 117.22(16) . . ?
C12 C13 C8 121.50(17) . . ?
C15 C14 C1 121.83(15) . . ?
C19 C14 C1 119.58(14) . . ?
C19 C14 C15 118.50(15) . . ?
O2 C15 C14 121.51(15) . . ?
O2 C15 C16 117.95(16) . . ?
C16 C15 C14 120.53(17) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.82(18) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.97(17) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 117.93(18) . . ?
C19 C18 H18 121.0 . . ?
O3 C19 C14 119.89(15) . . ?
C18 C19 O3 118.68(16) . . ?
C18 C19 C14 121.41(17) . . ?
N1 C20 C1 134.66(14) . . ?
C21 C20 N1 104.72(14) . . ?
C21 C20 C1 120.63(14) . . ?
N2 C21 H21 125.1 . . ?
C20 C21 N2 109.78(15) . . ?
C20 C21 H21 125.1 . . ?
N1 C22 H22 124.6 . . ?
N2 C22 N1 110.74(15) . . ?
N2 C22 H22 124.6 . . ?
N1 C23 C26 109.07(15) . . ?
C24 C23 N1 108.65(15) . . ?
C24 C23 C25 114.10(17) . . ?
C24 C23 C26 108.20(17) . . ?
C25 C23 N1 108.24(15) . . ?
C25 C23 C26 108.50(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 108.77(16) . . ?
N2 C27 C30 107.27(17) . . ?
C28 C27 C30 110.4(2) . . ?
C29 C27 N2 106.80(18) . . ?
C29 C27 C28 111.8(2) . . ?
C29 C27 C30 111.6(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
C31 C32 C33 C34 1.9(2) . . . . ?
C31 C32 C33 C37 -179.66(15) . . . . ?
C32 C31 C36 C35 0.9(2) . . . . ?
C32 C31 B1 C39 92.51(17) . . . . ?
C32 C31 B1 C47 -30.1(2) . . . . ?
C32 C31 B1 C55 -145.19(14) . . . . ?
C32 C33 C34 C35 0.7(2) . . . . ?
C32 C33 C37 F1 37.4(4) . . . . ?
C32 C33 C37 F2 -80.8(5) . . . . ?
C32 C33 C37 F3 160.6(4) . . . . ?
C32 C33 C37 F1A 17.4(9) . . . . ?
C32 C33 C37 F2A -104.7(7) . . . . ?
C32 C33 C37 F3A 137.2(9) . . . . ?
C33 C34 C35 C36 -2.4(2) . . . . ?
C33 C34 C35 C38 175.45(15) . . . . ?
C34 C33 C37 F1 -144.1(4) . . . . ?
C34 C33 C37 F2 97.7(5) . . . . ?
C34 C33 C37 F3 -21.0(4) . . . . ?
C34 C33 C37 F1A -164.1(9) . . . . ?
C34 C33 C37 F2A 73.8(7) . . . . ?
C34 C33 C37 F3A -44.4(9) . . . . ?
C34 C35 C36 C31 1.6(2) . . . . ?
C34 C35 C38 F4 -59.2(5) . . . . ?
C34 C35 C38 F5 54.5(7) . . . . ?
C34 C35 C38 F6 -178.7(6) . . . . ?
C34 C35 C38 F4A -87.2(6) . . . . ?
C34 C35 C38 F5A 38.3(7) . . . . ?
C34 C35 C38 F6A 155.3(5) . . . . ?
C36 C31 C32 C33 -2.6(2) . . . . ?
C36 C31 B1 C39 -81.53(17) . . . . ?
C36 C31 B1 C47 155.86(14) . . . . ?
C36 C31 B1 C55 40.77(19) . . . . ?
C36 C35 C38 F4 118.6(5) . . . . ?
C36 C35 C38 F5 -127.7(7) . . . . ?
C36 C35 C38 F6 -0.8(6) . . . . ?
C36 C35 C38 F4A 90.6(6) . . . . ?
C36 C35 C38 F5A -143.8(7) . . . . ?
C36 C35 C38 F6A -26.9(5) . . . . ?
C37 C33 C34 C35 -177.76(15) . . . . ?
C38 C35 C36 C31 -176.15(15) . . . . ?
C39 C40 C41 C42 1.7(3) . . . . ?
C39 C40 C41 C45 -178.04(15) . . . . ?
C40 C39 C44 C43 1.3(2) . . . . ?
C40 C39 B1 C31 87.73(17) . . . . ?
C40 C39 B1 C47 -148.87(14) . . . . ?
C40 C39 B1 C55 -33.0(2) . . . . ?
C40 C41 C42 C43 0.1(2) . . . . ?
C40 C41 C45 F7 -50.7(9) . . . . ?
C40 C41 C45 F8 70.2(10) . . . . ?
C40 C41 C45 F9 -154.4(11) . . . . ?
C40 C41 C45 F7A -64.7(4) . . . . ?
C40 C41 C45 F8A 53.9(3) . . . . ?
C40 C41 C45 F9A 171.5(3) . . . . ?
C41 C42 C43 C44 -1.1(2) . . . . ?
C41 C42 C43 C46 175.41(15) . . . . ?
C42 C41 C45 F7 129.6(9) . . . . ?
C42 C41 C45 F8 -109.5(10) . . . . ?
C42 C41 C45 F9 25.9(11) . . . . ?
C42 C41 C45 F7A 115.5(3) . . . . ?
C42 C41 C45 F8A -125.9(2) . . . . ?
C42 C41 C45 F9A -8.2(3) . . . . ?
C42 C43 C44 C39 0.4(2) . . . . ?
C42 C43 C46 F10 33.3(4) . . . . ?
C42 C43 C46 F11 153.6(5) . . . . ?
C42 C43 C46 F12 -85.0(5) . . . . ?
C42 C43 C46 F10A 15.5(13) . . . . ?
C42 C43 C46 F11A 142.3(12) . . . . ?
C42 C43 C46 F12A -104.5(10) . . . . ?
C44 C39 C40 C41 -2.4(2) . . . . ?
C44 C39 B1 C31 -86.11(17) . . . . ?
C44 C39 B1 C47 37.3(2) . . . . ?
C44 C39 B1 C55 153.21(14) . . . . ?
C44 C43 C46 F10 -150.2(4) . . . . ?
C44 C43 C46 F11 -29.8(5) . . . . ?
C44 C43 C46 F12 91.6(5) . . . . ?
C44 C43 C46 F10A -167.9(13) . . . . ?
C44 C43 C46 F11A -41.2(12) . . . . ?
C44 C43 C46 F12A 72.1(10) . . . . ?
C45 C41 C42 C43 179.85(15) . . . . ?
C46 C43 C44 C39 -176.11(14) . . . . ?
C47 C48 C49 C50 0.2(2) . . . . ?
C47 C48 C49 C53 179.58(15) . . . . ?
C48 C47 C52 C51 -0.9(2) . . . . ?
C48 C47 B1 C31 154.69(14) . . . . ?
C48 C47 B1 C39 36.7(2) . . . . ?
C48 C47 B1 C55 -85.44(16) . . . . ?
C48 C49 C50 C51 -0.5(3) . . . . ?
C48 C49 C53 F13 156(3) . . . . ?
C48 C49 C53 F14 41(3) . . . . ?
C48 C49 C53 F15 -72(4) . . . . ?
C48 C49 C53 F13A 127.95(17) . . . . ?
C48 C49 C53 F14A 7.0(2) . . . . ?
C48 C49 C53 F15A -113.11(18) . . . . ?
C49 C50 C51 C52 0.1(3) . . . . ?
C49 C50 C51 C54 -178.98(16) . . . . ?
C50 C49 C53 F13 -24(4) . . . . ?
C50 C49 C53 F14 -139(3) . . . . ?
C50 C49 C53 F15 107(4) . . . . ?
C50 C49 C53 F13A -52.7(2) . . . . ?
C50 C49 C53 F14A -173.58(16) . . . . ?
C50 C49 C53 F15A 66.3(2) . . . . ?
C50 C51 C52 C47 0.7(3) . . . . ?
C50 C51 C54 F16 62.5(3) . . . . ?
C50 C51 C54 F17 -54.1(3) . . . . ?
C50 C51 C54 F18 -178.1(3) . . . . ?
C50 C51 C54 F16A 103.1(11) . . . . ?
C50 C51 C54 F17A -32.2(8) . . . . ?
C50 C51 C54 F18A -139.5(7) . . . . ?
C52 C47 C48 C49 0.5(2) . . . . ?
C52 C47 B1 C31 -34.9(2) . . . . ?
C52 C47 B1 C39 -152.79(14) . . . . ?
C52 C47 B1 C55 85.02(17) . . . . ?
C52 C51 C54 F16 -116.6(2) . . . . ?
C52 C51 C54 F17 126.8(3) . . . . ?
C52 C51 C54 F18 2.8(4) . . . . ?
C52 C51 C54 F16A -75.9(11) . . . . ?
C52 C51 C54 F17A 148.7(8) . . . . ?
C52 C51 C54 F18A 41.4(7) . . . . ?
C53 C49 C50 C51 -179.88(16) . . . . ?
C54 C51 C52 C47 179.71(16) . . . . ?
C55 C56 C57 C58 1.8(3) . . . . ?
C55 C56 C57 C61 -176.86(18) . . . . ?
C56 C55 C60 C59 -1.0(2) . . . . ?
C56 C55 B1 C31 41.4(2) . . . . ?
C56 C55 B1 C39 158.11(14) . . . . ?
C56 C55 B1 C47 -80.36(17) . . . . ?
C56 C57 C58 C59 -1.3(3) . . . . ?
C56 C57 C61 F22 -69.4(7) . . . . ?
C56 C57 C61 F23 155.7(10) . . . . ?
C56 C57 C61 F24 39.3(8) . . . . ?
C56 C57 C61 F22A 62.4(6) . . . . ?
C56 C57 C61 F24A -61.7(5) . . . . ?
C56 C57 C61 F23A -175.6(4) . . . . ?
C57 C58 C59 C60 -0.3(3) . . . . ?
C57 C58 C59 C62 179.54(18) . . . . ?
C58 C57 C61 F22 111.9(7) . . . . ?
C58 C57 C61 F23 -23.0(10) . . . . ?
C58 C57 C61 F24 -139.4(7) . . . . ?
C58 C57 C61 F22A -116.3(5) . . . . ?
C58 C57 C61 F24A 119.6(4) . . . . ?
C58 C57 C61 F23A 5.7(4) . . . . ?
C58 C59 C60 C55 1.5(3) . . . . ?
C58 C59 C62 F19 34.8(4) . . . . ?
C58 C59 C62 F20 -100.5(3) . . . . ?
C58 C59 C62 F21 145.8(2) . . . . ?
C58 C59 C62 F19A 85.3(5) . . . . ?
C58 C59 C62 F20A -132.2(3) . . . . ?
C58 C59 C62 F21A -26.9(3) . . . . ?
C60 C55 C56 C57 -0.7(2) . . . . ?
C60 C55 B1 C31 -147.67(15) . . . . ?
C60 C55 B1 C39 -30.9(2) . . . . ?
C60 C55 B1 C47 90.62(17) . . . . ?
C60 C59 C62 F19 -145.3(3) . . . . ?
C60 C59 C62 F20 79.3(4) . . . . ?
C60 C59 C62 F21 -34.3(3) . . . . ?
C60 C59 C62 F19A -94.8(5) . . . . ?
C60 C59 C62 F20A 47.7(4) . . . . ?
C60 C59 C62 F21A 153.0(2) . . . . ?
C61 C57 C58 C59 177.40(19) . . . . ?
C62 C59 C60 C55 -178.36(17) . . . . ?
B1 C31 C32 C33 -176.92(14) . . . . ?
B1 C31 C36 C35 175.35(14) . . . . ?
B1 C39 C40 C41 -176.56(15) . . . . ?
B1 C39 C44 C43 175.52(14) . . . . ?
B1 C47 C48 C49 171.57(15) . . . . ?
B1 C47 C52 C51 -171.84(15) . . . . ?
B1 C55 C56 C57 171.01(16) . . . . ?
B1 C55 C60 C59 -172.35(16) . . . . ?
O1 C9 C10 C11 -173.34(17) . . . . ?
O2 C15 C16 C17 -177.74(16) . . . . ?
O3 C3 C4 C5 177.98(15) . . . . ?
N1 C20 C21 N2 0.63(19) . . . . ?
C1 C2 C3 O3 -4.2(2) . . . . ?
C1 C2 C3 C4 173.94(15) . . . . ?
C1 C2 C7 O1 4.1(2) . . . . ?
C1 C2 C7 C6 -173.40(15) . . . . ?
C1 C8 C9 O1 -4.2(2) . . . . ?
C1 C8 C9 C10 178.83(16) . . . . ?
C1 C8 C13 O2 1.8(2) . . . . ?
C1 C8 C13 C12 -179.06(16) . . . . ?
C1 C14 C15 O2 -5.5(2) . . . . ?
C1 C14 C15 C16 173.69(16) . . . . ?
C1 C14 C19 O3 7.7(2) . . . . ?
C1 C14 C19 C18 -173.39(16) . . . . ?
C1 C20 C21 N2 -179.24(14) . . . . ?
C2 C1 C8 C9 34.1(2) . . . . ?
C2 C1 C8 C13 -136.42(16) . . . . ?
C2 C1 C14 C15 138.38(15) . . . . ?
C2 C1 C14 C19 -38.15(19) . . . . ?
C2 C1 C20 N1 166.07(17) . . . . ?
C2 C1 C20 C21 -14.1(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 O3 C19 C14 29.1(2) . . . . ?
C3 O3 C19 C18 -149.89(16) . . . . ?
C3 C2 C7 O1 178.62(14) . . . . ?
C3 C2 C7 C6 1.1(2) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 O1 -178.36(15) . . . . ?
C5 C6 C7 C2 -0.8(2) . . . . ?
C7 O1 C9 C8 -29.9(2) . . . . ?
C7 O1 C9 C10 147.15(16) . . . . ?
C7 C2 C3 O3 -178.73(14) . . . . ?
C7 C2 C3 C4 -0.6(2) . . . . ?
C8 C1 C2 C3 151.33(15) . . . . ?
C8 C1 C2 C7 -34.18(19) . . . . ?
C8 C1 C14 C15 24.8(2) . . . . ?
C8 C1 C14 C19 -151.73(14) . . . . ?
C8 C1 C20 N1 -77.8(2) . . . . ?
C8 C1 C20 C21 102.03(18) . . . . ?
C8 C9 C10 C11 3.7(3) . . . . ?
C9 O1 C7 C2 30.0(2) . . . . ?
C9 O1 C7 C6 -152.41(15) . . . . ?
C9 C8 C13 O2 -168.97(15) . . . . ?
C9 C8 C13 C12 10.2(3) . . . . ?
C9 C10 C11 C12 3.4(3) . . . . ?
C10 C11 C12 C13 -3.4(3) . . . . ?
C11 C12 C13 O2 175.60(17) . . . . ?
C11 C12 C13 C8 -3.6(3) . . . . ?
C13 O2 C15 C14 -18.9(2) . . . . ?
C13 O2 C15 C16 161.88(15) . . . . ?
C13 C8 C9 O1 166.67(15) . . . . ?
C13 C8 C9 C10 -10.3(3) . . . . ?
C14 C1 C2 C3 36.47(19) . . . . ?
C14 C1 C2 C7 -149.04(15) . . . . ?
C14 C1 C8 C9 147.48(15) . . . . ?
C14 C1 C8 C13 -23.0(2) . . . . ?
C14 C1 C20 N1 50.1(2) . . . . ?
C14 C1 C20 C21 -130.02(17) . . . . ?
C14 C15 C16 C17 3.1(3) . . . . ?
C15 O2 C13 C8 20.7(2) . . . . ?
C15 O2 C13 C12 -158.48(16) . . . . ?
C15 C14 C19 O3 -168.99(14) . . . . ?
C15 C14 C19 C18 10.0(2) . . . . ?
C15 C16 C17 C18 3.7(3) . . . . ?
C16 C17 C18 C19 -3.6(3) . . . . ?
C17 C18 C19 O3 175.55(15) . . . . ?
C17 C18 C19 C14 -3.4(3) . . . . ?
C19 O3 C3 C2 -30.8(2) . . . . ?
C19 O3 C3 C4 151.00(15) . . . . ?
C19 C14 C15 O2 171.10(15) . . . . ?
C19 C14 C15 C16 -9.8(2) . . . . ?
C20 N1 C22 N2 0.1(2) . . . . ?
C20 N1 C23 C24 57.4(2) . . . . ?
C20 N1 C23 C25 -67.0(2) . . . . ?
C20 N1 C23 C26 175.13(19) . . . . ?
C20 C1 C2 C3 -86.17(17) . . . . ?
C20 C1 C2 C7 88.32(17) . . . . ?
C20 C1 C8 C9 -80.82(19) . . . . ?
C20 C1 C8 C13 108.70(18) . . . . ?
C20 C1 C14 C15 -106.78(17) . . . . ?
C20 C1 C14 C19 76.70(19) . . . . ?
C21 N2 C22 N1 0.3(2) . . . . ?
C21 N2 C27 C28 -171.99(18) . . . . ?
C21 N2 C27 C29 67.2(2) . . . . ?
C21 N2 C27 C30 -52.5(3) . . . . ?
C22 N1 C20 C1 179.39(17) . . . . ?
C22 N1 C20 C21 -0.46(18) . . . . ?
C22 N1 C23 C24 -125.22(18) . . . . ?
C22 N1 C23 C25 110.38(18) . . . . ?
C22 N1 C23 C26 -7.5(2) . . . . ?
C22 N2 C21 C20 -0.6(2) . . . . ?
C22 N2 C27 C28 12.5(3) . . . . ?
C22 N2 C27 C29 -108.3(2) . . . . ?
C22 N2 C27 C30 131.9(2) . . . . ?
C23 N1 C20 C1 -3.0(3) . . . . ?
C23 N1 C20 C21 177.16(18) . . . . ?
C23 N1 C22 N2 -177.85(15) . . . . ?
C27 N2 C21 C20 -176.89(17) . . . . ?
C27 N2 C22 N1 176.44(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 152.1 40.2 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_9
_database_code_depnum_ccdc_archive 'CCDC 2035925'
loop_
_audit_author_name
_audit_author_address
'Jules Moutet'
;University of Arizona
United States of America
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            9
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H43 N3 O3 P, C32 H12 B F24, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C70.50 H56 B Cl F24 N3 O3 P'
_chemical_formula_weight         1526.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   13.1828(13)
_cell_length_b                   17.1020(16)
_cell_length_c                   17.4082(17)
_cell_angle_alpha                114.902(3)
_cell_angle_beta                 105.306(3)
_cell_angle_gamma                96.778(3)
_cell_volume                     3313.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    103.85
_cell_measurement_theta_max      27.465
_cell_measurement_theta_min      2.344
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0930 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.9244.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.222
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45023
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.360
_diffrn_ambient_temperature      103.85
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                8899
_reflns_number_total             12828
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         12828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.051
_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)+(0.0846P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl2(0.5) C71(0.5) H71A(0.5) H71B(0.5) Cl1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C71(H71A,H71B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C40(H40), C42(H42),
  C44(H44), C48(H48), C50(H50), C52(H52), C56(H56), C58(H58), C60(H60),
 C64(H64), C66(H66), C68(H68)
3.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C)
;
_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 0.03443(5) 0.81057(4) 0.78489(4) 0.02055(16) Uani 1 1 d . . . . .
O1 O 0.10395(13) 1.11076(10) 0.71645(11) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.32311(13) 0.95790(10) 0.55125(11) 0.0225(4) Uani 1 1 d . . . . .
O3 O -0.05477(13) 0.81207(10) 0.46764(11) 0.0232(4) Uani 1 1 d . . . . .
N1 N 0.16977(15) 0.91030(12) 0.67246(13) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.09268(16) 0.87997(12) 0.69511(13) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.12841(16) 0.85157(12) 0.75293(13) 0.0202(4) Uani 1 1 d . . . . .
C1 C 0.13653(19) 0.94504(15) 0.60453(15) 0.0180(5) Uani 1 1 d . . . . .
C2 C 0.02602(19) 0.95880(15) 0.59607(15) 0.0177(5) Uani 1 1 d . . . . .
C3 C -0.06549(19) 0.89059(15) 0.53103(16) 0.0203(5) Uani 1 1 d . . . . .
C4 C -0.16900(19) 0.89909(16) 0.52902(17) 0.0232(5) Uani 1 1 d . . . . .
H4 H -0.231624 0.852253 0.485108 0.028 Uiso 1 1 calc R U . . .
C5 C -0.1790(2) 0.97807(16) 0.59300(16) 0.0234(5) Uani 1 1 d . . . . .
H5 H -0.249725 0.983864 0.593375 0.028 Uiso 1 1 calc R U . . .
C6 C -0.0891(2) 1.04880(16) 0.65643(17) 0.0227(5) Uani 1 1 d . . . . .
H6 H -0.097696 1.102326 0.699382 0.027 Uiso 1 1 calc R U . . .
C7 C 0.01315(19) 1.03896(15) 0.65516(16) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.21637(18) 1.03242(15) 0.63863(15) 0.0179(5) Uani 1 1 d . . . . .
C9 C 0.19837(19) 1.11137(15) 0.69521(16) 0.0196(5) Uani 1 1 d . . . . .
C10 C 0.2749(2) 1.19261(16) 0.73229(16) 0.0233(5) Uani 1 1 d . . . . .
H10 H 0.263017 1.246797 0.771113 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3693(2) 1.19205(16) 0.71076(16) 0.0251(6) Uani 1 1 d . . . . .
H11 H 0.423786 1.246694 0.737873 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3869(2) 1.11473(16) 0.65124(16) 0.0229(5) Uani 1 1 d . . . . .
H12 H 0.451379 1.116280 0.636593 0.027 Uiso 1 1 calc R U . . .
C13 C 0.30786(19) 1.03496(15) 0.61359(15) 0.0202(5) Uani 1 1 d . . . . .
C14 C 0.13746(19) 0.88024(15) 0.51507(15) 0.0189(5) Uani 1 1 d . . . . .
C15 C 0.23009(19) 0.88743(15) 0.49242(16) 0.0201(5) Uani 1 1 d . . . . .
C16 C 0.2327(2) 0.82641(15) 0.41035(16) 0.0229(5) Uani 1 1 d . . . . .
H16 H 0.297177 0.830168 0.395991 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1376(2) 0.75897(16) 0.34905(17) 0.0264(6) Uani 1 1 d . . . . .
H17 H 0.138725 0.715846 0.292909 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0420(2) 0.75305(16) 0.36755(16) 0.0240(6) Uani 1 1 d . . . . .
H18 H -0.022304 0.707766 0.324302 0.029 Uiso 1 1 calc R U . . .
C19 C 0.04245(19) 0.81488(15) 0.45083(16) 0.0205(5) Uani 1 1 d . . . . .
C20 C 0.28290(19) 0.90870(15) 0.70898(16) 0.0204(5) Uani 1 1 d . . . . .
H20A H 0.322218 0.914478 0.669624 0.024 Uiso 1 1 calc R U . . .
H20B H 0.283087 0.850054 0.707107 0.024 Uiso 1 1 calc R U . . .
C21 C 0.34412(19) 0.98205(16) 0.80532(16) 0.0215(5) Uani 1 1 d . . . . .
C22 C 0.3011(2) 1.05014(16) 0.85180(16) 0.0242(6) Uani 1 1 d . . . . .
H22 H 0.229490 1.051424 0.823573 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3622(2) 1.11639(17) 0.93934(17) 0.0298(6) Uani 1 1 d . . . . .
H23 H 0.332483 1.162857 0.970496 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4659(2) 1.11456(18) 0.98080(18) 0.0325(6) Uani 1 1 d . . . . .
H24 H 0.507725 1.159779 1.040515 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5090(2) 1.04666(18) 0.93526(18) 0.0338(6) Uani 1 1 d . . . . .
H25 H 0.580382 1.045279 0.964024 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4484(2) 0.98037(17) 0.84748(18) 0.0296(6) Uani 1 1 d . . . . .
H26 H 0.478405 0.934023 0.816532 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1278(2) 0.81598(17) 0.88985(17) 0.0263(6) Uani 1 1 d . . . . .
C28 C 0.0710(2) 0.75906(18) 0.92279(18) 0.0329(6) Uani 1 1 d . . . . .
H28A H 0.006112 0.778018 0.932300 0.049 Uiso 1 1 calc R U . . .
H28B H 0.121218 0.766847 0.979756 0.049 Uiso 1 1 calc R U . . .
H28C H 0.049601 0.696005 0.877314 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1698(2) 0.91402(17) 0.96555(17) 0.0317(6) Uani 1 1 d . . . . .
H29A H 0.205786 0.950968 0.945057 0.048 Uiso 1 1 calc R U . . .
H29B H 0.221879 0.917477 1.019499 0.048 Uiso 1 1 calc R U . . .
H29C H 0.108259 0.935781 0.980095 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2303(2) 0.78590(18) 0.87510(18) 0.0316(6) Uani 1 1 d . . . . .
H30A H 0.208735 0.723028 0.829139 0.047 Uiso 1 1 calc R U . . .
H30B H 0.279864 0.793003 0.931980 0.047 Uiso 1 1 calc R U . . .
H30C H 0.267238 0.822606 0.854852 0.047 Uiso 1 1 calc R U . . .
C31 C -0.0624(2) 0.88300(16) 0.80909(17) 0.0254(6) Uani 1 1 d . . . . .
C32 C -0.1154(2) 0.87033(17) 0.87346(18) 0.0304(6) Uani 1 1 d . . . . .
H32A H -0.150044 0.806794 0.848869 0.046 Uiso 1 1 calc R U . . .
H32B H -0.170474 0.904120 0.879626 0.046 Uiso 1 1 calc R U . . .
H32C H -0.059426 0.892018 0.932841 0.046 Uiso 1 1 calc R U . . .
C33 C -0.0017(2) 0.98211(16) 0.84922(17) 0.0277(6) Uani 1 1 d . . . . .
H33A H 0.060746 0.998987 0.903622 0.042 Uiso 1 1 calc R U . . .
H33B H -0.051374 1.019619 0.864889 0.042 Uiso 1 1 calc R U . . .
H33C H 0.023910 0.990559 0.804586 0.042 Uiso 1 1 calc R U . . .
C34 C -0.1543(2) 0.86079(18) 0.72120(17) 0.0301(6) Uani 1 1 d . . . . .
H34A H -0.122463 0.867397 0.678661 0.045 Uiso 1 1 calc R U . . .
H34B H -0.200819 0.901700 0.734849 0.045 Uiso 1 1 calc R U . . .
H34C H -0.198008 0.799169 0.694224 0.045 Uiso 1 1 calc R U . . .
C35 C -0.0376(2) 0.69315(16) 0.69385(17) 0.0263(6) Uani 1 1 d . . . . .
C36 C 0.0423(2) 0.63400(17) 0.68851(19) 0.0339(7) Uani 1 1 d . . . . .
H36A H 0.109611 0.663811 0.687320 0.051 Uiso 1 1 calc R U . . .
H36B H 0.009119 0.576528 0.633413 0.051 Uiso 1 1 calc R U . . .
H36C H 0.058952 0.623964 0.741391 0.051 Uiso 1 1 calc R U . . .
C37 C -0.0763(2) 0.69121(16) 0.60113(16) 0.0293(6) Uani 1 1 d . . . . .
H37A H -0.130704 0.725494 0.599859 0.044 Uiso 1 1 calc R U . . .
H37B H -0.108787 0.629262 0.553362 0.044 Uiso 1 1 calc R U . . .
H37C H -0.013970 0.717656 0.591312 0.044 Uiso 1 1 calc R U . . .
C38 C -0.1359(2) 0.65252(17) 0.70999(18) 0.0325(6) Uani 1 1 d . . . . .
H38A H -0.111027 0.653303 0.768627 0.049 Uiso 1 1 calc R U . . .
H38B H -0.169530 0.590779 0.662014 0.049 Uiso 1 1 calc R U . . .
H38C H -0.189365 0.687677 0.709561 0.049 Uiso 1 1 calc R U . . .
F1 F 0.53516(14) 0.86315(11) 0.63301(10) 0.0456(5) Uani 1 1 d . . . . .
F2 F 0.54323(13) 0.88102(10) 0.51982(10) 0.0412(4) Uani 1 1 d . . . . .
F3 F 0.63001(12) 0.79608(11) 0.55578(12) 0.0474(5) Uani 1 1 d . . . . .
F4 F 0.08497(12) 0.59019(11) 0.42874(11) 0.0406(4) Uani 1 1 d . . . . .
F5 F 0.17980(15) 0.69185(11) 0.56274(12) 0.0534(5) Uani 1 1 d . . . . .
F6 F 0.19867(14) 0.55840(12) 0.51583(13) 0.0488(5) Uani 1 1 d . . . . .
F7 F 0.77460(14) 0.63097(13) 0.39155(12) 0.0610(6) Uani 1 1 d . . . . .
F8 F 0.75880(13) 0.59009(12) 0.25499(12) 0.0474(5) Uani 1 1 d . . . . .
F9 F 0.81398(14) 0.51027(13) 0.31538(16) 0.0650(6) Uani 1 1 d . . . . .
F10 F 0.42048(18) 0.29072(12) 0.30562(13) 0.0613(6) Uani 1 1 d . . . . .
F11 F 0.54886(14) 0.25591(11) 0.25600(14) 0.0547(5) Uani 1 1 d . . . . .
F12 F 0.39119(15) 0.23210(10) 0.16488(12) 0.0533(5) Uani 1 1 d . . . . .
F13 F 0.20062(13) 0.82791(11) 0.17580(13) 0.0536(5) Uani 1 1 d . . . . .
F14 F 0.34691(15) 0.89610(10) 0.28897(10) 0.0426(4) Uani 1 1 d . . . . .
F15 F 0.33795(17) 0.89500(11) 0.16409(13) 0.0551(5) Uani 1 1 d . . . . .
F16 F 0.43163(17) 0.66049(12) -0.05618(11) 0.0554(5) Uani 1 1 d . . . . .
F17 F 0.41686(14) 0.53279(10) -0.05984(10) 0.0398(4) Uani 1 1 d . . . . .
F18 F 0.56482(14) 0.63551(13) 0.02355(12) 0.0543(5) Uani 1 1 d . . . . .
F19 F -0.06598(12) 0.57382(9) 0.14802(10) 0.0348(4) Uani 1 1 d . . . . .
F20 F -0.12452(13) 0.44722(12) 0.14115(12) 0.0446(4) Uani 1 1 d . . . . .
F21 F -0.15810(12) 0.45939(10) 0.01984(10) 0.0354(4) Uani 1 1 d . . . . .
F22 F 0.02393(14) 0.24951(12) -0.14033(11) 0.0569(5) Uani 1 1 d . . . . .
F23 F 0.11135(19) 0.20821(11) -0.04887(13) 0.0652(6) Uani 1 1 d . . . . .
F24 F 0.19687(14) 0.28475(11) -0.09210(11) 0.0528(5) Uani 1 1 d . . . . .
C39 C 0.34056(19) 0.61800(14) 0.33401(16) 0.0186(5) Uani 1 1 d . . . . .
C40 C 0.26328(19) 0.59660(15) 0.36878(16) 0.0191(5) Uani 1 1 d . . . . .
H40 H 0.202616 0.546151 0.329652 0.023 Uiso 1 1 calc R U . . .
C41 C 0.27191(19) 0.64645(15) 0.45862(16) 0.0200(5) Uani 1 1 d . . . . .
C42 C 0.36046(19) 0.71898(15) 0.51878(16) 0.0214(5) Uani 1 1 d . . . . .
H42 H 0.367002 0.752323 0.580212 0.026 Uiso 1 1 calc R U . . .
C43 C 0.43930(19) 0.74174(15) 0.48723(15) 0.0202(5) Uani 1 1 d . . . . .
C44 C 0.42874(19) 0.69229(15) 0.39681(16) 0.0215(5) Uani 1 1 d . . . . .
H44 H 0.483678 0.709670 0.376853 0.026 Uiso 1 1 calc R U . . .
C45 C 0.1854(2) 0.62197(16) 0.49108(17) 0.0250(6) Uani 1 1 d . . . . .
C46 C 0.5358(2) 0.81976(17) 0.54865(17) 0.0284(6) Uani 1 1 d . . . . .
C47 C 0.43436(19) 0.50748(15) 0.24093(15) 0.0194(5) Uani 1 1 d . . . . .
C48 C 0.54441(19) 0.54796(15) 0.26318(15) 0.0213(5) Uani 1 1 d . . . . .
H48 H 0.562793 0.604662 0.265803 0.026 Uiso 1 1 calc R U . . .
C49 C 0.6276(2) 0.50827(16) 0.28155(16) 0.0239(5) Uani 1 1 d . . . . .
C50 C 0.6037(2) 0.42427(16) 0.27634(16) 0.0250(6) Uani 1 1 d . . . . .
H50 H 0.660050 0.396650 0.288440 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4958(2) 0.38209(16) 0.25304(16) 0.0240(6) Uani 1 1 d . . . . .
C52 C 0.4136(2) 0.42379(15) 0.23699(16) 0.0220(5) Uani 1 1 d . . . . .
H52 H 0.340561 0.393865 0.222783 0.026 Uiso 1 1 calc R U . . .
C53 C 0.7428(2) 0.55877(18) 0.31011(19) 0.0320(6) Uani 1 1 d . . . . .
C54 C 0.4651(2) 0.29161(17) 0.24542(18) 0.0302(6) Uani 1 1 d . . . . .
C55 C 0.36380(18) 0.62663(15) 0.18737(16) 0.0187(5) Uani 1 1 d . . . . .
C56 C 0.40293(19) 0.60051(15) 0.11464(15) 0.0203(5) Uani 1 1 d . . . . .
H56 H 0.422429 0.545468 0.093933 0.024 Uiso 1 1 calc R U . . .
C57 C 0.41400(19) 0.65245(15) 0.07215(15) 0.0205(5) Uani 1 1 d . . . . .
C58 C 0.38549(19) 0.73313(16) 0.09968(16) 0.0215(5) Uani 1 1 d . . . . .
H58 H 0.393326 0.768810 0.070957 0.026 Uiso 1 1 calc R U . . .
C59 C 0.34545(19) 0.76000(15) 0.16998(16) 0.0205(5) Uani 1 1 d . . . . .
C60 C 0.33498(18) 0.70784(15) 0.21244(15) 0.0192(5) Uani 1 1 d . . . . .
H60 H 0.307097 0.728186 0.260468 0.023 Uiso 1 1 calc R U . . .
C61 C 0.4562(2) 0.62063(17) -0.00448(18) 0.0290(6) Uani 1 1 d . . . . .
C62 C 0.3095(2) 0.84451(17) 0.19971(17) 0.0263(6) Uani 1 1 d . . . . .
C63 C 0.22054(19) 0.49127(15) 0.15709(16) 0.0196(5) Uani 1 1 d . . . . .
C64 C 0.21250(19) 0.41279(15) 0.08063(16) 0.0206(5) Uani 1 1 d . . . . .
H64 H 0.277023 0.394792 0.075884 0.025 Uiso 1 1 calc R U . . .
C65 C 0.11358(19) 0.36032(15) 0.01145(16) 0.0209(5) Uani 1 1 d . . . . .
C66 C 0.01720(19) 0.38405(15) 0.01489(16) 0.0213(5) Uani 1 1 d . . . . .
H66 H -0.050179 0.348762 -0.032625 0.026 Uiso 1 1 calc R U . . .
C67 C 0.02226(19) 0.46109(15) 0.09006(16) 0.0201(5) Uani 1 1 d . . . . .
C68 C 0.12205(19) 0.51342(15) 0.15877(16) 0.0197(5) Uani 1 1 d . . . . .
H68 H 0.123063 0.566271 0.208733 0.024 Uiso 1 1 calc R U . . .
C69 C 0.1113(2) 0.27681(17) -0.06728(17) 0.0288(6) Uani 1 1 d . . . . .
C70 C -0.0809(2) 0.48548(16) 0.09959(17) 0.0240(5) Uani 1 1 d . . . . .
B02V B 0.3389(2) 0.56012(17) 0.22992(18) 0.0183(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5912(3) 0.57034(18) 0.49862(18) 0.0717(9) Uani 0.5 1 d . . P A -1
C71 C 0.5319(6) 0.4809(5) 0.5152(5) 0.0495(17) Uani 0.5 1 d . . P A -1
H71A H 0.546801 0.425016 0.476319 0.059 Uiso 0.5 1 calc R U P A -1
H71B H 0.566589 0.494648 0.578852 0.059 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.3945(2) 0.4653(2) 0.4903(2) 0.0802(10) Uani 0.5 1 d . . P A -1


_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 N3 1.680(2) . ?
P1 C27 1.872(3) . ?
P1 C31 1.886(3) . ?
P1 C35 1.876(3) . ?
O1 C7 1.398(3) . ?
O1 C9 1.389(3) . ?
O2 C13 1.389(3) . ?
O2 C15 1.398(3) . ?
O3 C3 1.386(3) . ?
O3 C19 1.388(3) . ?
N1 N2 1.310(3) . ?
N1 C1 1.524(3) . ?
N1 C20 1.467(3) . ?
N2 N3 1.299(3) . ?
C1 C2 1.482(3) . ?
C1 C8 1.498(3) . ?
C1 C14 1.488(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.388(3) . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.388(3) . ?
C9 C10 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C14 C15 1.386(3) . ?
C14 C19 1.395(3) . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.521(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.536(3) . ?
C27 C29 1.546(4) . ?
C27 C30 1.547(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.541(3) . ?
C31 C33 1.545(3) . ?
C31 C34 1.542(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.538(4) . ?
C35 C37 1.544(3) . ?
C35 C38 1.544(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
F1 C46 1.341(3) . ?
F2 C46 1.343(3) . ?
F3 C46 1.342(3) . ?
F4 C45 1.342(3) . ?
F5 C45 1.343(3) . ?
F6 C45 1.341(3) . ?
F7 C53 1.342(3) . ?
F8 C53 1.329(3) . ?
F9 C53 1.334(3) . ?
F10 C54 1.334(3) . ?
F11 C54 1.332(3) . ?
F12 C54 1.339(3) . ?
F13 C62 1.342(3) . ?
F14 C62 1.332(3) . ?
F15 C62 1.330(3) . ?
F16 C61 1.340(3) . ?
F17 C61 1.337(3) . ?
F18 C61 1.339(3) . ?
F19 C70 1.342(3) . ?
F20 C70 1.346(3) . ?
F21 C70 1.337(3) . ?
F22 C69 1.327(3) . ?
F23 C69 1.340(3) . ?
F24 C69 1.322(3) . ?
C39 C40 1.401(3) . ?
C39 C44 1.404(3) . ?
C39 B02V 1.651(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(3) . ?
C41 C42 1.384(3) . ?
C41 C45 1.491(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C43 C44 1.396(3) . ?
C43 C46 1.491(3) . ?
C44 H44 0.9500 . ?
C47 C48 1.405(3) . ?
C47 C52 1.394(3) . ?
C47 B02V 1.648(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(3) . ?
C49 C50 1.393(3) . ?
C49 C53 1.493(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(4) . ?
C51 C52 1.396(3) . ?
C51 C54 1.492(3) . ?
C52 H52 0.9500 . ?
C55 C56 1.411(3) . ?
C55 C60 1.402(3) . ?
C55 B02V 1.643(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(3) . ?
C57 C58 1.391(3) . ?
C57 C61 1.496(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.383(3) . ?
C59 C60 1.393(3) . ?
C59 C62 1.498(3) . ?
C60 H60 0.9500 . ?
C63 C64 1.404(3) . ?
C63 C68 1.399(3) . ?
C63 B02V 1.641(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(3) . ?
C65 C66 1.387(3) . ?
C65 C69 1.496(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.391(3) . ?
C67 C68 1.397(3) . ?
C67 C70 1.499(3) . ?
C68 H68 0.9500 . ?
Cl2 C71 1.800(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 Cl1 1.707(8) . ?

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
N3 P1 C27 98.71(11) . . ?
N3 P1 C31 111.89(11) . . ?
N3 P1 C35 107.61(11) . . ?
C27 P1 C31 112.36(12) . . ?
C27 P1 C35 112.93(11) . . ?
C35 P1 C31 112.47(12) . . ?
C9 O1 C7 116.92(18) . . ?
C13 O2 C15 116.80(18) . . ?
C3 O3 C19 117.34(18) . . ?
N2 N1 C1 117.21(18) . . ?
N2 N1 C20 121.49(19) . . ?
C20 N1 C1 121.28(18) . . ?
N3 N2 N1 112.90(19) . . ?
N2 N3 P1 115.98(16) . . ?
C2 C1 N1 109.36(18) . . ?
C2 C1 C8 109.42(19) . . ?
C2 C1 C14 109.97(19) . . ?
C8 C1 N1 108.41(18) . . ?
C14 C1 N1 110.14(18) . . ?
C14 C1 C8 109.51(19) . . ?
C3 C2 C1 120.3(2) . . ?
C7 C2 C1 120.1(2) . . ?
C7 C2 C3 119.6(2) . . ?
O3 C3 C2 120.7(2) . . ?
C4 C3 O3 118.6(2) . . ?
C4 C3 C2 120.7(2) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.1(2) . . ?
C7 C6 H6 121.0 . . ?
C2 C7 O1 120.5(2) . . ?
C6 C7 O1 118.6(2) . . ?
C6 C7 C2 120.9(2) . . ?
C9 C8 C1 119.8(2) . . ?
C13 C8 C1 120.4(2) . . ?
C13 C8 C9 119.8(2) . . ?
O1 C9 C10 118.6(2) . . ?
C8 C9 O1 120.7(2) . . ?
C8 C9 C10 120.7(2) . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 117.9(2) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.3(2) . . ?
C13 C12 H12 120.9 . . ?
C8 C13 O2 121.0(2) . . ?
C8 C13 C12 120.6(2) . . ?
C12 C13 O2 118.5(2) . . ?
C15 C14 C1 120.7(2) . . ?
C15 C14 C19 119.2(2) . . ?
C19 C14 C1 120.0(2) . . ?
C14 C15 O2 120.9(2) . . ?
C16 C15 O2 117.9(2) . . ?
C16 C15 C14 121.2(2) . . ?
C15 C16 H16 121.0 . . ?
C15 C16 C17 118.1(2) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.1(2) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.3(2) . . ?
C19 C18 H18 120.8 . . ?
O3 C19 C14 120.7(2) . . ?
C18 C19 O3 118.4(2) . . ?
C18 C19 C14 120.9(2) . . ?
N1 C20 H20A 108.8 . . ?
N1 C20 H20B 108.8 . . ?
N1 C20 C21 113.93(19) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C22 C21 C20 123.3(2) . . ?
C26 C21 C20 117.4(2) . . ?
C26 C21 C22 119.3(2) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.0(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 P1 112.21(18) . . ?
C28 C27 C29 108.8(2) . . ?
C28 C27 C30 109.3(2) . . ?
C29 C27 P1 109.33(17) . . ?
C29 C27 C30 105.8(2) . . ?
C30 C27 P1 111.13(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P1 111.70(17) . . ?
C32 C31 C33 110.3(2) . . ?
C32 C31 C34 107.9(2) . . ?
C33 C31 P1 109.93(17) . . ?
C34 C31 P1 110.87(17) . . ?
C34 C31 C33 105.9(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P1 109.83(18) . . ?
C36 C35 C37 106.2(2) . . ?
C36 C35 C38 109.0(2) . . ?
C37 C35 P1 109.77(16) . . ?
C37 C35 C38 109.6(2) . . ?
C38 C35 P1 112.26(18) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 115.0(2) . . ?
C40 C39 B02V 125.5(2) . . ?
C44 C39 B02V 119.4(2) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.6(2) . . ?
C41 C40 H40 118.7 . . ?
C40 C41 C45 120.1(2) . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 C45 119.1(2) . . ?
C41 C42 H42 120.8 . . ?
C41 C42 C43 118.4(2) . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C44 120.3(2) . . ?
C42 C43 C46 120.8(2) . . ?
C44 C43 C46 118.9(2) . . ?
C39 C44 H44 118.5 . . ?
C43 C44 C39 122.9(2) . . ?
C43 C44 H44 118.5 . . ?
F4 C45 F5 105.4(2) . . ?
F4 C45 C41 113.4(2) . . ?
F5 C45 C41 112.5(2) . . ?
F6 C45 F4 105.0(2) . . ?
F6 C45 F5 106.3(2) . . ?
F6 C45 C41 113.6(2) . . ?
F1 C46 F2 106.1(2) . . ?
F1 C46 F3 106.4(2) . . ?
F1 C46 C43 113.3(2) . . ?
F2 C46 C43 112.4(2) . . ?
F3 C46 F2 105.9(2) . . ?
F3 C46 C43 112.3(2) . . ?
C48 C47 B02V 121.7(2) . . ?
C52 C47 C48 115.3(2) . . ?
C52 C47 B02V 122.7(2) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 C47 122.6(2) . . ?
C49 C48 H48 118.7 . . ?
C48 C49 C50 120.5(2) . . ?
C48 C49 C53 118.8(2) . . ?
C50 C49 C53 120.7(2) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 C49 118.2(2) . . ?
C51 C50 H50 120.9 . . ?
C50 C51 C52 120.6(2) . . ?
C50 C51 C54 120.7(2) . . ?
C52 C51 C54 118.7(2) . . ?
C47 C52 C51 122.8(2) . . ?
C47 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
F7 C53 C49 111.9(2) . . ?
F8 C53 F7 105.0(2) . . ?
F8 C53 F9 106.2(2) . . ?
F8 C53 C49 113.2(2) . . ?
F9 C53 F7 106.5(2) . . ?
F9 C53 C49 113.3(2) . . ?
F10 C54 F12 105.0(2) . . ?
F10 C54 C51 113.3(2) . . ?
F11 C54 F10 106.1(2) . . ?
F11 C54 F12 105.5(2) . . ?
F11 C54 C51 113.4(2) . . ?
F12 C54 C51 112.8(2) . . ?
C56 C55 B02V 121.9(2) . . ?
C60 C55 C56 115.0(2) . . ?
C60 C55 B02V 122.6(2) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 C55 122.4(2) . . ?
C57 C56 H56 118.8 . . ?
C56 C57 C61 119.5(2) . . ?
C58 C57 C56 120.8(2) . . ?
C58 C57 C61 119.7(2) . . ?
C57 C58 H58 120.9 . . ?
C59 C58 C57 118.2(2) . . ?
C59 C58 H58 120.9 . . ?
C58 C59 C60 120.7(2) . . ?
C58 C59 C62 120.3(2) . . ?
C60 C59 C62 119.0(2) . . ?
C55 C60 H60 118.6 . . ?
C59 C60 C55 122.8(2) . . ?
C59 C60 H60 118.6 . . ?
F16 C61 C57 112.9(2) . . ?
F17 C61 F16 106.3(2) . . ?
F17 C61 F18 105.6(2) . . ?
F17 C61 C57 112.8(2) . . ?
F18 C61 F16 106.1(2) . . ?
F18 C61 C57 112.6(2) . . ?
F13 C62 C59 111.7(2) . . ?
F14 C62 F13 104.8(2) . . ?
F14 C62 C59 113.6(2) . . ?
F15 C62 F13 105.7(2) . . ?
F15 C62 F14 106.8(2) . . ?
F15 C62 C59 113.5(2) . . ?
C64 C63 B02V 121.7(2) . . ?
C68 C63 C64 115.2(2) . . ?
C68 C63 B02V 122.3(2) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 C63 122.5(2) . . ?
C65 C64 H64 118.7 . . ?
C64 C65 C69 119.4(2) . . ?
C66 C65 C64 120.9(2) . . ?
C66 C65 C69 119.6(2) . . ?
C65 C66 H66 121.0 . . ?
C65 C66 C67 117.9(2) . . ?
C67 C66 H66 121.0 . . ?
C66 C67 C68 120.6(2) . . ?
C66 C67 C70 119.6(2) . . ?
C68 C67 C70 119.8(2) . . ?
C63 C68 H68 118.6 . . ?
C67 C68 C63 122.8(2) . . ?
C67 C68 H68 118.6 . . ?
F22 C69 F23 105.9(2) . . ?
F22 C69 C65 113.3(2) . . ?
F23 C69 C65 112.0(2) . . ?
F24 C69 F22 106.5(2) . . ?
F24 C69 F23 105.3(2) . . ?
F24 C69 C65 113.2(2) . . ?
F19 C70 F20 106.4(2) . . ?
F19 C70 C67 112.7(2) . . ?
F20 C70 C67 112.0(2) . . ?
F21 C70 F19 106.61(19) . . ?
F21 C70 F20 106.1(2) . . ?
F21 C70 C67 112.5(2) . . ?
C47 B02V C39 103.98(18) . . ?
C55 B02V C39 110.77(18) . . ?
C55 B02V C47 112.36(19) . . ?
C63 B02V C39 114.7(2) . . ?
C63 B02V C47 112.22(19) . . ?
C63 B02V C55 103.13(18) . . ?
Cl2 C71 H71A 109.2 . . ?
Cl2 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
Cl1 C71 Cl2 112.0(3) . . ?
Cl1 C71 H71A 109.2 . . ?
Cl1 C71 H71B 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C9 C10 C11 179.6(2) . . . . ?
O2 C15 C16 C17 -176.2(2) . . . . ?
O3 C3 C4 C5 179.9(2) . . . . ?
N1 N2 N3 P1 -179.44(14) . . . . ?
N1 C1 C2 C3 -91.3(2) . . . . ?
N1 C1 C2 C7 86.5(2) . . . . ?
N1 C1 C8 C9 -88.7(2) . . . . ?
N1 C1 C8 C13 91.6(2) . . . . ?
N1 C1 C14 C15 -91.7(2) . . . . ?
N1 C1 C14 C19 92.5(2) . . . . ?
N1 C20 C21 C22 -6.2(3) . . . . ?
N1 C20 C21 C26 174.4(2) . . . . ?
N2 N1 C1 C2 14.8(3) . . . . ?
N2 N1 C1 C8 134.1(2) . . . . ?
N2 N1 C1 C14 -106.1(2) . . . . ?
N2 N1 C20 C21 -77.5(3) . . . . ?
N3 P1 C27 C28 -164.00(18) . . . . ?
N3 P1 C27 C29 75.14(19) . . . . ?
N3 P1 C27 C30 -41.34(19) . . . . ?
N3 P1 C31 C32 -156.44(17) . . . . ?
N3 P1 C31 C33 -33.6(2) . . . . ?
N3 P1 C31 C34 83.13(19) . . . . ?
N3 P1 C35 C36 65.8(2) . . . . ?
N3 P1 C35 C37 -50.6(2) . . . . ?
N3 P1 C35 C38 -172.74(17) . . . . ?
C1 N1 N2 N3 179.79(17) . . . . ?
C1 N1 C20 C21 104.2(2) . . . . ?
C1 C2 C3 O3 -6.3(3) . . . . ?
C1 C2 C3 C4 172.8(2) . . . . ?
C1 C2 C7 O1 7.1(3) . . . . ?
C1 C2 C7 C6 -171.1(2) . . . . ?
C1 C8 C9 O1 -3.7(3) . . . . ?
C1 C8 C9 C10 175.8(2) . . . . ?
C1 C8 C13 O2 5.0(3) . . . . ?
C1 C8 C13 C12 -174.3(2) . . . . ?
C1 C14 C15 O2 -2.9(3) . . . . ?
C1 C14 C15 C16 178.5(2) . . . . ?
C1 C14 C19 O3 3.1(3) . . . . ?
C1 C14 C19 C18 -179.1(2) . . . . ?
C2 C1 C8 C9 30.4(3) . . . . ?
C2 C1 C8 C13 -149.2(2) . . . . ?
C2 C1 C14 C15 147.7(2) . . . . ?
C2 C1 C14 C19 -28.1(3) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 O3 C19 C14 23.2(3) . . . . ?
C3 O3 C19 C18 -154.7(2) . . . . ?
C3 C2 C7 O1 -175.1(2) . . . . ?
C3 C2 C7 C6 6.7(3) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C5 C6 C7 O1 177.7(2) . . . . ?
C5 C6 C7 C2 -4.0(3) . . . . ?
C7 O1 C9 C8 -24.3(3) . . . . ?
C7 O1 C9 C10 156.1(2) . . . . ?
C7 C2 C3 O3 175.9(2) . . . . ?
C7 C2 C3 C4 -5.0(3) . . . . ?
C8 C1 C2 C3 150.1(2) . . . . ?
C8 C1 C2 C7 -32.1(3) . . . . ?
C8 C1 C14 C15 27.5(3) . . . . ?
C8 C1 C14 C19 -148.4(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 O1 C7 C2 22.7(3) . . . . ?
C9 O1 C7 C6 -159.0(2) . . . . ?
C9 C8 C13 O2 -174.6(2) . . . . ?
C9 C8 C13 C12 6.1(3) . . . . ?
C9 C10 C11 C12 2.9(4) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
C11 C12 C13 O2 177.5(2) . . . . ?
C11 C12 C13 C8 -3.2(3) . . . . ?
C13 O2 C15 C14 -23.5(3) . . . . ?
C13 O2 C15 C16 155.2(2) . . . . ?
C13 C8 C9 O1 175.9(2) . . . . ?
C13 C8 C9 C10 -4.5(3) . . . . ?
C14 C1 C2 C3 29.8(3) . . . . ?
C14 C1 C2 C7 -152.4(2) . . . . ?
C14 C1 C8 C9 151.1(2) . . . . ?
C14 C1 C8 C13 -28.6(3) . . . . ?
C14 C15 C16 C17 2.5(3) . . . . ?
C15 O2 C13 C8 22.3(3) . . . . ?
C15 O2 C13 C12 -158.4(2) . . . . ?
C15 C14 C19 O3 -172.8(2) . . . . ?
C15 C14 C19 C18 5.0(3) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C17 C18 C19 O3 176.5(2) . . . . ?
C17 C18 C19 C14 -1.3(3) . . . . ?
C19 O3 C3 C2 -21.6(3) . . . . ?
C19 O3 C3 C4 159.3(2) . . . . ?
C19 C14 C15 O2 173.0(2) . . . . ?
C19 C14 C15 C16 -5.6(3) . . . . ?
C20 N1 N2 N3 1.4(3) . . . . ?
C20 N1 C1 C2 -166.78(19) . . . . ?
C20 N1 C1 C8 -47.5(3) . . . . ?
C20 N1 C1 C14 72.3(2) . . . . ?
C20 C21 C22 C23 -178.7(2) . . . . ?
C20 C21 C26 C25 179.0(2) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C21 C26 C25 -0.3(4) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C21 -0.1(4) . . . . ?
C26 C21 C22 C23 0.6(4) . . . . ?
C27 P1 N3 N2 -162.32(16) . . . . ?
C27 P1 C31 C32 -46.5(2) . . . . ?
C27 P1 C31 C33 76.35(19) . . . . ?
C27 P1 C31 C34 -166.88(17) . . . . ?
C27 P1 C35 C36 -42.0(2) . . . . ?
C27 P1 C35 C37 -158.46(18) . . . . ?
C27 P1 C35 C38 79.4(2) . . . . ?
C31 P1 N3 N2 -43.87(19) . . . . ?
C31 P1 C27 C28 77.9(2) . . . . ?
C31 P1 C27 C29 -42.9(2) . . . . ?
C31 P1 C27 C30 -159.43(17) . . . . ?
C31 P1 C35 C36 -170.48(17) . . . . ?
C31 P1 C35 C37 73.1(2) . . . . ?
C31 P1 C35 C38 -49.1(2) . . . . ?
C35 P1 N3 N2 80.16(18) . . . . ?
C35 P1 C27 C28 -50.6(2) . . . . ?
C35 P1 C27 C29 -171.46(17) . . . . ?
C35 P1 C27 C30 72.1(2) . . . . ?
C35 P1 C31 C32 82.3(2) . . . . ?
C35 P1 C31 C33 -154.90(17) . . . . ?
C35 P1 C31 C34 -38.1(2) . . . . ?
C39 C40 C41 C42 -1.9(4) . . . . ?
C39 C40 C41 C45 178.2(2) . . . . ?
C40 C39 C44 C43 -0.2(3) . . . . ?
C40 C39 B02V C47 -104.5(2) . . . . ?
C40 C39 B02V C55 134.6(2) . . . . ?
C40 C39 B02V C63 18.4(3) . . . . ?
C40 C41 C42 C43 1.1(3) . . . . ?
C40 C41 C45 F4 -35.0(3) . . . . ?
C40 C41 C45 F5 -154.5(2) . . . . ?
C40 C41 C45 F6 84.8(3) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C41 C42 C43 C46 179.3(2) . . . . ?
C42 C41 C45 F4 145.1(2) . . . . ?
C42 C41 C45 F5 25.6(3) . . . . ?
C42 C41 C45 F6 -95.2(3) . . . . ?
C42 C43 C44 C39 -0.5(4) . . . . ?
C42 C43 C46 F1 -1.0(3) . . . . ?
C42 C43 C46 F2 -121.2(2) . . . . ?
C42 C43 C46 F3 119.5(3) . . . . ?
C44 C39 C40 C41 1.3(3) . . . . ?
C44 C39 B02V C47 71.3(3) . . . . ?
C44 C39 B02V C55 -49.6(3) . . . . ?
C44 C39 B02V C63 -165.8(2) . . . . ?
C44 C43 C46 F1 178.3(2) . . . . ?
C44 C43 C46 F2 58.1(3) . . . . ?
C44 C43 C46 F3 -61.2(3) . . . . ?
C45 C41 C42 C43 -179.0(2) . . . . ?
C46 C43 C44 C39 -179.8(2) . . . . ?
C47 C48 C49 C50 1.5(4) . . . . ?
C47 C48 C49 C53 -176.3(2) . . . . ?
C48 C47 C52 C51 -0.6(3) . . . . ?
C48 C47 B02V C39 -85.3(3) . . . . ?
C48 C47 B02V C55 34.5(3) . . . . ?
C48 C47 B02V C63 150.2(2) . . . . ?
C48 C49 C50 C51 -0.4(4) . . . . ?
C48 C49 C53 F7 67.0(3) . . . . ?
C48 C49 C53 F8 -51.4(3) . . . . ?
C48 C49 C53 F9 -172.5(2) . . . . ?
C49 C50 C51 C52 -1.2(4) . . . . ?
C49 C50 C51 C54 179.4(2) . . . . ?
C50 C49 C53 F7 -110.8(3) . . . . ?
C50 C49 C53 F8 130.8(3) . . . . ?
C50 C49 C53 F9 9.7(4) . . . . ?
C50 C51 C52 C47 1.7(4) . . . . ?
C50 C51 C54 F10 116.2(3) . . . . ?
C50 C51 C54 F11 -4.9(4) . . . . ?
C50 C51 C54 F12 -124.7(3) . . . . ?
C52 C47 C48 C49 -1.0(3) . . . . ?
C52 C47 B02V C39 88.8(3) . . . . ?
C52 C47 B02V C55 -151.4(2) . . . . ?
C52 C47 B02V C63 -35.7(3) . . . . ?
C52 C51 C54 F10 -63.3(3) . . . . ?
C52 C51 C54 F11 175.6(2) . . . . ?
C52 C51 C54 F12 55.8(3) . . . . ?
C53 C49 C50 C51 177.4(2) . . . . ?
C54 C51 C52 C47 -178.8(2) . . . . ?
C55 C56 C57 C58 -0.6(4) . . . . ?
C55 C56 C57 C61 179.9(2) . . . . ?
C56 C55 C60 C59 -0.9(3) . . . . ?
C56 C55 B02V C39 158.3(2) . . . . ?
C56 C55 B02V C47 42.4(3) . . . . ?
C56 C55 B02V C63 -78.6(3) . . . . ?
C56 C57 C58 C59 -0.3(3) . . . . ?
C56 C57 C61 F16 160.5(2) . . . . ?
C56 C57 C61 F17 40.1(3) . . . . ?
C56 C57 C61 F18 -79.4(3) . . . . ?
C57 C58 C59 C60 0.6(3) . . . . ?
C57 C58 C59 C62 -177.6(2) . . . . ?
C58 C57 C61 F16 -19.0(3) . . . . ?
C58 C57 C61 F17 -139.5(2) . . . . ?
C58 C57 C61 F18 101.1(3) . . . . ?
C58 C59 C60 C55 0.1(4) . . . . ?
C58 C59 C62 F13 108.2(3) . . . . ?
C58 C59 C62 F14 -133.5(2) . . . . ?
C58 C59 C62 F15 -11.2(3) . . . . ?
C60 C55 C56 C57 1.2(3) . . . . ?
C60 C55 B02V C39 -30.1(3) . . . . ?
C60 C55 B02V C47 -145.9(2) . . . . ?
C60 C55 B02V C63 93.1(2) . . . . ?
C60 C59 C62 F13 -70.0(3) . . . . ?
C60 C59 C62 F14 48.3(3) . . . . ?
C60 C59 C62 F15 170.6(2) . . . . ?
C61 C57 C58 C59 179.2(2) . . . . ?
C62 C59 C60 C55 178.2(2) . . . . ?
C63 C64 C65 C66 0.4(4) . . . . ?
C63 C64 C65 C69 -179.1(2) . . . . ?
C64 C63 C68 C67 0.7(3) . . . . ?
C64 C63 B02V C39 -151.9(2) . . . . ?
C64 C63 B02V C47 -33.5(3) . . . . ?
C64 C63 B02V C55 87.6(2) . . . . ?
C64 C65 C66 C67 -0.9(3) . . . . ?
C64 C65 C69 F22 -158.7(2) . . . . ?
C64 C65 C69 F23 81.6(3) . . . . ?
C64 C65 C69 F24 -37.3(3) . . . . ?
C65 C66 C67 C68 1.2(3) . . . . ?
C65 C66 C67 C70 -175.6(2) . . . . ?
C66 C65 C69 F22 21.8(3) . . . . ?
C66 C65 C69 F23 -98.0(3) . . . . ?
C66 C65 C69 F24 143.2(2) . . . . ?
C66 C67 C68 C63 -1.2(3) . . . . ?
C66 C67 C70 F19 -152.3(2) . . . . ?
C66 C67 C70 F20 87.7(3) . . . . ?
C66 C67 C70 F21 -31.7(3) . . . . ?
C68 C63 C64 C65 -0.3(3) . . . . ?
C68 C63 B02V C39 38.7(3) . . . . ?
C68 C63 B02V C47 157.0(2) . . . . ?
C68 C63 B02V C55 -81.8(3) . . . . ?
C68 C67 C70 F19 30.9(3) . . . . ?
C68 C67 C70 F20 -89.1(3) . . . . ?
C68 C67 C70 F21 151.4(2) . . . . ?
C69 C65 C66 C67 178.7(2) . . . . ?
C70 C67 C68 C63 175.6(2) . . . . ?
B02V C39 C40 C41 177.3(2) . . . . ?
B02V C39 C44 C43 -176.4(2) . . . . ?
B02V C47 C48 C49 173.5(2) . . . . ?
B02V C47 C52 C51 -175.0(2) . . . . ?
B02V C55 C56 C57 173.4(2) . . . . ?
B02V C55 C60 C59 -173.1(2) . . . . ?
B02V C63 C64 C65 -170.4(2) . . . . ?
B02V C63 C68 C67 170.7(2) . . . . ?

_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_8
_database_code_depnum_ccdc_archive 'CCDC 2035922'
loop_
_audit_author_name
_audit_author_address
'Jules Moutet'
;University of Arizona
United States of America
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            8
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 O4 P, C32 H12 B F24'
_chemical_formula_sum            'C64 H50 B F24 O4 P'
_chemical_formula_weight         1380.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.5960(13)
_cell_length_b                   18.3533(13)
_cell_length_c                   18.1720(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.476(4)
_cell_angle_gamma                90
_cell_volume                     6198.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1253 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.7761.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.956
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.277
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51790
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.096
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8333
_reflns_number_total             11729
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         11729
_refine_ls_number_restraints     1416
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0828
_refine_ls_restrained_S_all      1.455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+21.5466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-C63 \\sim F3-C63 \\sim F2-C63 \\sim F22A-C48 \\sim F22-C48 \\sim F24A-C48
\\sim F24-C48 \\sim F23-C48
 \\sim F23A-C48 \\sim F21-C47 \\sim F21A-C47 \\sim F19-C47 \\sim F20A-C47 \\sim
F20-C47 \\sim F19A-C47 ~
 F11-C55 \\sim F10-C55 \\sim F12-C55 \\sim F7-C56 \\sim F8-C56 \\sim F9-C56
\\sim F6-C64 \\sim F5A-C64 \\sim F5-
 C64 \\sim F4A-C64 \\sim F4-C64 \\sim F6A-C64 \\sim F17A-C40 \\sim F17-C40
\\sim F16A-C40 \\sim F18-C40 ~
 F18A-C40 \\sim F16-C40 \\sim F14-C39 \\sim F14A-C39 \\sim F15-C39 \\sim
F15A-C39 \\sim F13-C39 \\sim F13A-
 C39
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F7-F8
\\sim F8-F9 \\sim F9-F7 \\sim F10-
 F11 \\sim F11-F12 \\sim F12-F10 \\sim F13-F14 \\sim F14-F15 \\sim F15-F13
\\sim F16-F17 \\sim F17-F18 ~
 F18-F16 \\sim F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F22-F23 \\sim F23-F24
\\sim F24-F22
 with sigma of 0.03
 F22A-F24A \\sim F24A-F23A \\sim F19A-F20A \\sim F20A-F21A \\sim F4A-F5A \\sim
F5A-F6A \\sim F15A-F13A
 \\sim F13A-F14A \\sim F16A-F18A \\sim F18A-F17A
 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
F4 \\sim F23A \\sim F6A \\sim F5 \\sim F21A \\sim F6 \\sim F16A \\sim F13 \\sim
F19A \\sim F14 \\sim F15A \\sim F15 \\sim F5A \\sim F16 \\sim F22A \\sim F17
\\sim F24A \\sim F18 \\sim F20A \\sim F19 \\sim F14A \\sim F20 \\sim F13A \\sim
F21 \\sim F4A \\sim F22 \\sim F18A \\sim F23 \\sim F17A \\sim F24: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(F4) \\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F5)
\\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F16A) \\sim Ueq,
Uanis(F13) \\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15A)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F16) \\sim Ueq,
Uanis(F22A) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(F18)
\\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F14A) \\sim Ueq,
Uanis(F20) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F4A)
\\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F23) \\sim Ueq,
Uanis(F17A) \\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Sof(F14A)=Sof(F15A)=Sof(F13A)=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(F6A)=Sof(F4A)=Sof(F5A)=1-FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
 Sof(F18A)=Sof(F16A)=Sof(F17A)=1-FVAR(5)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C34(H34), C36(H36), C38(H38), C42(H42), C44(H44), C46(H46), C50(H50),
  C52(H52), C54(H54), C58(H58), C60(H60), C62(H62)
5.c Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C26(H26a,H26b,
 H26c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C31(H31a,
 H31b,H31c), C32(H32a,H32b,H32c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.82612(6) 0.45314(6) 1.23285(6) 0.0277(3) Uani 1 1 d . . . . .
O1 O 0.57507(17) 0.55501(17) 1.17003(17) 0.0348(7) Uani 1 1 d . . . . .
O2 O 0.60498(18) 0.40265(18) 0.96599(18) 0.0399(8) Uani 1 1 d . . . . .
O3 O 0.69043(18) 0.65120(18) 0.99212(18) 0.0401(8) Uani 1 1 d . . . . .
O4 O 0.72532(16) 0.50062(17) 1.10791(17) 0.0344(7) Uani 1 1 d . . . . .
C1 C 0.6507(2) 0.5272(2) 1.0627(2) 0.0300(10) Uani 1 1 d . . . . .
C2 C 0.5962(2) 0.4764(2) 1.0726(2) 0.0306(10) Uani 1 1 d . . . . .
C3 C 0.5633(2) 0.4899(3) 1.1295(3) 0.0329(10) Uani 1 1 d . . . . .
C4 C 0.5186(2) 0.4382(3) 1.1458(3) 0.0398(11) Uani 1 1 d . . . . .
H4 H 0.497670 0.446252 1.185694 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5051(3) 0.3746(3) 1.1028(3) 0.0450(13) Uani 1 1 d . . . . .
H5 H 0.475989 0.338181 1.115019 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5327(3) 0.3622(3) 1.0418(3) 0.0419(12) Uani 1 1 d . . . . .
H6 H 0.520776 0.319230 1.011182 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5779(2) 0.4140(2) 1.0273(3) 0.0345(10) Uani 1 1 d . . . . .
C8 C 0.6526(2) 0.5257(3) 0.9818(2) 0.0332(10) Uani 1 1 d . . . . .
C9 C 0.6327(3) 0.4625(3) 0.9381(3) 0.0363(11) Uani 1 1 d . . . . .
C10 C 0.6394(3) 0.4579(3) 0.8642(3) 0.0446(12) Uani 1 1 d . . . . .
H10 H 0.627776 0.414316 0.834622 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6636(3) 0.5187(3) 0.8355(3) 0.0500(14) Uani 1 1 d . . . . .
H11 H 0.669275 0.515948 0.785510 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6802(3) 0.5840(3) 0.8762(3) 0.0452(13) Uani 1 1 d . . . . .
H12 H 0.695080 0.625439 0.853920 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6744(3) 0.5867(3) 0.9506(3) 0.0362(11) Uani 1 1 d . . . . .
C14 C 0.6392(2) 0.6013(2) 1.0860(2) 0.0304(10) Uani 1 1 d . . . . .
C15 C 0.6626(3) 0.6610(3) 1.0531(3) 0.0362(11) Uani 1 1 d . . . . .
C16 C 0.6570(3) 0.7310(3) 1.0783(3) 0.0460(13) Uani 1 1 d . . . . .
H16 H 0.674340 0.771558 1.057019 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6249(3) 0.7403(3) 1.1363(3) 0.0448(12) Uani 1 1 d . . . . .
H17 H 0.622439 0.787906 1.155828 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5966(3) 0.6829(3) 1.1662(3) 0.0388(11) Uani 1 1 d . . . . .
H18 H 0.572732 0.691218 1.203498 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6035(2) 0.6131(3) 1.1408(2) 0.0326(10) Uani 1 1 d . . . . .
C20 C 0.7390(2) 0.4968(3) 1.1888(2) 0.0321(10) Uani 1 1 d . . . . .
H20A H 0.700698 0.468278 1.200382 0.038 Uiso 1 1 calc R U . . .
H20B H 0.739377 0.546417 1.210355 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8931(3) 0.4955(3) 1.1902(3) 0.0420(12) Uani 1 1 d . . . . .
C22 C 0.8846(3) 0.4637(4) 1.1090(3) 0.0554(15) Uani 1 1 d . . . . .
H22A H 0.895285 0.411433 1.113548 0.083 Uiso 1 1 calc R U . . .
H22B H 0.917954 0.488339 1.086874 0.083 Uiso 1 1 calc R U . . .
H22C H 0.835084 0.471192 1.075041 0.083 Uiso 1 1 calc R U . . .
C23 C 0.8777(3) 0.5778(3) 1.1792(3) 0.0566(15) Uani 1 1 d . . . . .
H23A H 0.828766 0.585376 1.143976 0.085 Uiso 1 1 calc R U . . .
H23B H 0.912270 0.600265 1.157171 0.085 Uiso 1 1 calc R U . . .
H23C H 0.882387 0.600240 1.229551 0.085 Uiso 1 1 calc R U . . .
C24 C 0.9717(3) 0.4816(4) 1.2430(3) 0.0575(15) Uani 1 1 d . . . . .
H24A H 0.978906 0.503662 1.294015 0.086 Uiso 1 1 calc R U . . .
H24B H 1.005240 0.503366 1.219168 0.086 Uiso 1 1 calc R U . . .
H24C H 0.980339 0.429026 1.248994 0.086 Uiso 1 1 calc R U . . .
C25 C 0.8126(2) 0.3526(2) 1.2124(3) 0.0348(10) Uani 1 1 d . . . . .
C26 C 0.7701(3) 0.3176(3) 1.2615(3) 0.0461(13) Uani 1 1 d . . . . .
H26A H 0.797380 0.322719 1.316661 0.069 Uiso 1 1 calc R U . . .
H26B H 0.762444 0.265820 1.248361 0.069 Uiso 1 1 calc R U . . .
H26C H 0.723516 0.342059 1.250594 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7677(3) 0.3404(3) 1.1268(3) 0.0482(14) Uani 1 1 d . . . . .
H27A H 0.719854 0.361808 1.116974 0.072 Uiso 1 1 calc R U . . .
H27B H 0.762986 0.287969 1.115964 0.072 Uiso 1 1 calc R U . . .
H27C H 0.791774 0.363525 1.093159 0.072 Uiso 1 1 calc R U . . .
C28 C 0.8850(3) 0.3127(3) 1.2294(3) 0.0476(13) Uani 1 1 d . . . . .
H28A H 0.910476 0.331057 1.194641 0.071 Uiso 1 1 calc R U . . .
H28B H 0.876367 0.260300 1.220821 0.071 Uiso 1 1 calc R U . . .
H28C H 0.914266 0.321287 1.283361 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8460(3) 0.4757(3) 1.3391(3) 0.0400(11) Uani 1 1 d . . . . .
C30 C 0.8679(3) 0.5552(3) 1.3546(3) 0.0597(16) Uani 1 1 d . . . . .
H30A H 0.914653 0.562906 1.347024 0.090 Uiso 1 1 calc R U . . .
H30B H 0.871266 0.567565 1.408120 0.090 Uiso 1 1 calc R U . . .
H30C H 0.831695 0.586263 1.318696 0.090 Uiso 1 1 calc R U . . .
C31 C 0.9056(3) 0.4268(4) 1.3910(3) 0.0569(15) Uani 1 1 d . . . . .
H31A H 0.890182 0.375743 1.383617 0.085 Uiso 1 1 calc R U . . .
H31B H 0.914852 0.440408 1.445466 0.085 Uiso 1 1 calc R U . . .
H31C H 0.949613 0.432986 1.377124 0.085 Uiso 1 1 calc R U . . .
C32 C 0.7770(3) 0.4656(3) 1.3624(3) 0.0462(13) Uani 1 1 d . . . . .
H32A H 0.739787 0.499354 1.332446 0.069 Uiso 1 1 calc R U . . .
H32B H 0.787992 0.475837 1.417917 0.069 Uiso 1 1 calc R U . . .
H32C H 0.759750 0.415432 1.351704 0.069 Uiso 1 1 calc R U . . .
F1 F 0.43186(14) 0.56156(17) 0.5890(2) 0.0628(9) Uani 1 1 d D . . . .
F2 F 0.50164(17) 0.62735(17) 0.54573(17) 0.0544(8) Uani 1 1 d D . . . .
F3 F 0.51230(16) 0.62838(16) 0.66656(16) 0.0474(7) Uani 1 1 d D . . . .
F4 F 0.5055(4) 0.2999(3) 0.6141(3) 0.0579(16) Uani 0.774(15) 1 d D U P A 1
F5 F 0.5356(7) 0.3243(7) 0.7345(6) 0.069(2) Uani 0.774(15) 1 d D U P A 1
F6 F 0.6122(3) 0.2748(3) 0.6864(6) 0.0630(19) Uani 0.774(15) 1 d D U P A 1
F7 F 0.98194(15) 0.3175(2) 0.66273(17) 0.0583(9) Uani 1 1 d D . . . .
F8 F 0.98677(16) 0.3564(3) 0.5562(2) 0.0866(14) Uani 1 1 d D . . . .
F9 F 0.95688(19) 0.2465(2) 0.5657(3) 0.121(2) Uani 1 1 d D . . . .
F10 F 0.71188(17) 0.21375(17) 0.4096(2) 0.0627(10) Uani 1 1 d D . . . .
F11 F 0.66026(16) 0.31532(17) 0.36569(15) 0.0500(8) Uani 1 1 d D . . . .
F12 F 0.63375(15) 0.26029(16) 0.45638(17) 0.0497(8) Uani 1 1 d D . . . .
F13 F 0.8639(4) 0.3180(4) 0.8801(5) 0.080(2) Uani 0.608(7) 1 d D U P B 1
F14 F 0.9435(6) 0.3852(5) 0.9620(3) 0.111(3) Uani 0.608(7) 1 d D U P B 1
F15 F 0.9575(4) 0.3439(4) 0.8589(4) 0.083(2) Uani 0.608(7) 1 d D U P B 1
F16 F 0.8485(4) 0.6322(4) 0.9482(3) 0.079(2) Uani 0.633(8) 1 d D U P C 1
F17 F 0.8134(9) 0.6936(12) 0.8400(11) 0.074(4) Uani 0.633(8) 1 d D U P C 1
F18 F 0.9256(4) 0.6615(4) 0.8951(6) 0.094(2) Uani 0.633(8) 1 d D U P C 1
F19 F 0.9369(4) 0.7027(4) 0.6700(3) 0.082(2) Uani 0.624(6) 1 d D U P D 1
F20 F 0.8913(3) 0.7794(2) 0.5842(4) 0.0649(19) Uani 0.624(6) 1 d D U P D 1
F21 F 0.9579(4) 0.6963(5) 0.5635(6) 0.093(2) Uani 0.624(6) 1 d D U P D 1
F22 F 0.6460(3) 0.7139(2) 0.3765(3) 0.0596(15) Uani 0.817(9) 1 d D U P E 1
F23 F 0.6331(5) 0.5984(4) 0.3536(3) 0.0451(13) Uani 0.817(9) 1 d D U P E 1
F24 F 0.7164(2) 0.6567(3) 0.3273(2) 0.0550(14) Uani 0.817(9) 1 d D U P E 1
C33 C 0.8044(2) 0.4947(2) 0.7193(2) 0.0239(9) Uani 1 1 d . . . . .
C34 C 0.8362(2) 0.4349(3) 0.7651(2) 0.0292(9) Uani 1 1 d . . . . .
H34 H 0.832157 0.388085 0.741866 0.035 Uiso 1 1 calc R U . . .
C35 C 0.8740(3) 0.4425(3) 0.8444(3) 0.0418(12) Uani 1 1 d . . . . .
C36 C 0.8823(3) 0.5094(3) 0.8800(3) 0.0469(14) Uani 1 1 d . . . . .
H36 H 0.909468 0.514495 0.933212 0.056 Uiso 1 1 calc R U . . .
C37 C 0.8502(3) 0.5693(3) 0.8366(3) 0.0450(13) Uani 1 1 d . . . . .
C38 C 0.8112(2) 0.5620(3) 0.7578(3) 0.0323(10) Uani 1 1 d . . . . .
H38 H 0.788699 0.603806 0.729506 0.039 Uiso 1 1 calc R U . . .
C39 C 0.9076(3) 0.3772(4) 0.8898(3) 0.0672(19) Uani 1 1 d D . . . .
C40 C 0.8606(3) 0.6427(4) 0.8727(4) 0.086(3) Uani 1 1 d D . . . .
C41 C 0.7683(2) 0.5593(2) 0.5771(2) 0.0220(8) Uani 1 1 d . . . . .
C42 C 0.8300(2) 0.6030(2) 0.6016(2) 0.0251(9) Uani 1 1 d . . . . .
H42 H 0.865917 0.591502 0.649213 0.030 Uiso 1 1 calc R U . . .
C43 C 0.8412(2) 0.6625(2) 0.5593(3) 0.0293(9) Uani 1 1 d . . . . .
C44 C 0.7915(2) 0.6792(2) 0.4875(3) 0.0298(9) Uani 1 1 d . . . . .
H44 H 0.798454 0.719845 0.458284 0.036 Uiso 1 1 calc R U . . .
C45 C 0.7317(2) 0.6348(2) 0.4600(2) 0.0265(9) Uani 1 1 d . . . . .
C46 C 0.7196(2) 0.5766(2) 0.5033(2) 0.0265(9) Uani 1 1 d . . . . .
H46 H 0.677622 0.547810 0.482848 0.032 Uiso 1 1 calc R U . . .
C47 C 0.9064(2) 0.7093(2) 0.5915(3) 0.0393(11) Uani 1 1 d D . . . .
C48 C 0.6801(3) 0.6517(3) 0.3814(3) 0.0403(12) Uani 1 1 d D . . . .
C49 C 0.7794(2) 0.4169(2) 0.5844(2) 0.0201(8) Uani 1 1 d . . . . .
C50 C 0.7283(2) 0.3764(2) 0.5273(2) 0.0204(8) Uani 1 1 d . . . . .
H50 H 0.679066 0.389921 0.513638 0.024 Uiso 1 1 calc R U . . .
C51 C 0.7474(2) 0.3172(2) 0.4900(2) 0.0239(8) Uani 1 1 d . . . . .
C52 C 0.8191(2) 0.2960(2) 0.5084(2) 0.0244(9) Uani 1 1 d . . . . .
H52 H 0.832297 0.255436 0.483380 0.029 Uiso 1 1 calc R U . . .
C53 C 0.8710(2) 0.3356(2) 0.5645(2) 0.0256(9) Uani 1 1 d . . . . .
C54 C 0.8515(2) 0.3953(2) 0.6008(2) 0.0233(8) Uani 1 1 d . . . . .
H54 H 0.888005 0.422290 0.637762 0.028 Uiso 1 1 calc R U . . .
C55 C 0.6898(2) 0.2761(2) 0.4311(3) 0.0329(10) Uani 1 1 d D . . . .
C56 C 0.9481(2) 0.3135(3) 0.5869(3) 0.0395(11) Uani 1 1 d D . . . .
C57 C 0.6733(2) 0.4788(2) 0.6275(2) 0.0212(8) Uani 1 1 d . . . . .
C58 C 0.6209(2) 0.5341(2) 0.6124(2) 0.0228(8) Uani 1 1 d . . . . .
H58 H 0.632439 0.580843 0.597264 0.027 Uiso 1 1 calc R U . . .
C59 C 0.5525(2) 0.5225(2) 0.6188(2) 0.0265(9) Uani 1 1 d . . . . .
C60 C 0.5331(2) 0.4558(3) 0.6405(2) 0.0313(10) Uani 1 1 d . . . . .
H60 H 0.486680 0.448321 0.645173 0.038 Uiso 1 1 calc R U . . .
C61 C 0.5833(2) 0.3997(2) 0.6553(2) 0.0284(9) Uani 1 1 d . . . . .
C62 C 0.6516(2) 0.4117(2) 0.6499(2) 0.0244(8) Uani 1 1 d . . . . .
H62 H 0.685257 0.372751 0.661992 0.029 Uiso 1 1 calc R U . . .
C63 C 0.5000(2) 0.5840(3) 0.6051(3) 0.0355(11) Uani 1 1 d D . . . .
C64 C 0.5618(3) 0.3263(3) 0.6756(3) 0.0427(12) Uani 1 1 d D . . . .
B1 B 0.7561(2) 0.4883(2) 0.6267(2) 0.0197(9) Uani 1 1 d . . . . .
F22A F 0.6229(9) 0.6868(13) 0.3965(11) 0.065(4) Uani 0.183(9) 1 d D U P E 2
F23A F 0.635(3) 0.604(2) 0.3381(17) 0.051(4) Uani 0.183(9) 1 d D U P E 2
F24A F 0.6972(11) 0.7018(11) 0.3386(10) 0.057(4) Uani 0.183(9) 1 d D U P E 2
F19A F 0.9075(7) 0.7427(8) 0.6533(7) 0.085(3) Uani 0.376(6) 1 d D U P D 2
F20A F 0.9210(6) 0.7494(7) 0.5376(6) 0.083(3) Uani 0.376(6) 1 d D U P D 2
F21A F 0.9652(4) 0.6676(5) 0.6117(8) 0.073(3) Uani 0.376(6) 1 d D U P D 2
F14A F 0.9744(5) 0.3904(8) 0.9324(8) 0.100(3) Uani 0.392(7) 1 d D U P B 2
F15A F 0.8915(9) 0.3162(7) 0.8583(7) 0.089(3) Uani 0.392(7) 1 d D U P B 2
F13A F 0.8751(6) 0.3723(6) 0.9490(5) 0.082(3) Uani 0.392(7) 1 d D U P B 2
F6A F 0.5372(14) 0.2804(11) 0.6206(10) 0.066(4) Uani 0.226(15) 1 d D U P A 2
F4A F 0.5217(18) 0.338(3) 0.7227(18) 0.050(5) Uani 0.226(15) 1 d D U P A 2
F5A F 0.6209(8) 0.2947(11) 0.7273(13) 0.066(4) Uani 0.226(15) 1 d D U P A 2
F18A F 0.8941(9) 0.6607(8) 0.9409(6) 0.100(4) Uani 0.367(8) 1 d D U P C 2
F16A F 0.8045(15) 0.6864(18) 0.8401(16) 0.059(4) Uani 0.367(8) 1 d D U P C 2
F17A F 0.9084(7) 0.6867(6) 0.8385(8) 0.089(3) Uani 0.367(8) 1 d D U P C 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 C20 1.826(4) . ?
P1 C21 1.889(5) . ?
P1 C25 1.885(5) . ?
P1 C29 1.890(5) . ?
O1 C3 1.384(6) . ?
O1 C19 1.386(5) . ?
O2 C7 1.393(6) . ?
O2 C9 1.391(6) . ?
O3 C13 1.385(6) . ?
O3 C15 1.394(5) . ?
O4 C1 1.513(5) . ?
O4 C20 1.411(5) . ?
C1 C2 1.471(6) . ?
C1 C8 1.482(6) . ?
C1 C14 1.464(6) . ?
C2 C3 1.404(6) . ?
C2 C7 1.390(6) . ?
C3 C4 1.385(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(7) . ?
C8 C9 1.390(7) . ?
C8 C13 1.382(7) . ?
C9 C10 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(6) . ?
C14 C15 1.392(6) . ?
C14 C19 1.402(6) . ?
C15 C16 1.381(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.547(7) . ?
C21 C23 1.541(8) . ?
C21 C24 1.556(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.539(7) . ?
C25 C27 1.542(6) . ?
C25 C28 1.538(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.522(8) . ?
C29 C31 1.536(7) . ?
C29 C32 1.551(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
F1 C63 1.339(5) . ?
F2 C63 1.348(5) . ?
F3 C63 1.341(5) . ?
F4 C64 1.385(7) . ?
F5 C64 1.328(8) . ?
F6 C64 1.335(6) . ?
F7 C56 1.329(5) . ?
F8 C56 1.331(6) . ?
F9 C56 1.315(6) . ?
F10 C55 1.325(5) . ?
F11 C55 1.354(5) . ?
F12 C55 1.350(5) . ?
F13 C39 1.361(8) . ?
F14 C39 1.286(8) . ?
F15 C39 1.411(8) . ?
F16 C40 1.477(8) . ?
F17 C40 1.316(11) . ?
F18 C40 1.257(8) . ?
F19 C47 1.367(7) . ?
F20 C47 1.316(6) . ?
F21 C47 1.289(7) . ?
F22 C48 1.310(6) . ?
F23 C48 1.329(6) . ?
F24 C48 1.386(6) . ?
C33 C34 1.398(6) . ?
C33 C38 1.405(6) . ?
C33 B1 1.653(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.403(6) . ?
C35 C36 1.374(8) . ?
C35 C39 1.485(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(8) . ?
C37 C38 1.399(6) . ?
C37 C40 1.484(8) . ?
C38 H38 0.9500 . ?
C39 F14A 1.315(10) . ?
C39 F15A 1.252(11) . ?
C39 F13A 1.417(9) . ?
C40 F18A 1.251(9) . ?
C40 F16A 1.338(12) . ?
C40 F17A 1.512(11) . ?
C41 C42 1.401(5) . ?
C41 C46 1.413(6) . ?
C41 B1 1.646(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(6) . ?
C43 C44 1.392(6) . ?
C43 C47 1.495(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(6) . ?
C45 C46 1.390(6) . ?
C45 C48 1.499(6) . ?
C46 H46 0.9500 . ?
C47 F19A 1.273(10) . ?
C47 F20A 1.327(9) . ?
C47 F21A 1.336(9) . ?
C48 F22A 1.394(13) . ?
C48 F23A 1.310(14) . ?
C48 F24A 1.313(11) . ?
C49 C50 1.403(5) . ?
C49 C54 1.405(5) . ?
C49 B1 1.655(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(5) . ?
C51 C52 1.392(6) . ?
C51 C55 1.491(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(6) . ?
C53 C54 1.395(6) . ?
C53 C56 1.492(6) . ?
C54 H54 0.9500 . ?
C57 C58 1.406(5) . ?
C57 C62 1.405(6) . ?
C57 B1 1.635(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.399(6) . ?
C59 C60 1.376(6) . ?
C59 C63 1.494(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(6) . ?
C61 C62 1.391(6) . ?
C61 C64 1.492(6) . ?
C62 H62 0.9500 . ?
C64 F6A 1.277(12) . ?
C64 F4A 1.352(13) . ?
C64 F5A 1.368(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 P1 C21 108.3(2) . . ?
C20 P1 C25 106.9(2) . . ?
C20 P1 C29 102.3(2) . . ?
C21 P1 C29 112.5(2) . . ?
C25 P1 C21 113.3(2) . . ?
C25 P1 C29 112.7(2) . . ?
C3 O1 C19 118.7(3) . . ?
C9 O2 C7 117.7(4) . . ?
C13 O3 C15 117.7(4) . . ?
C20 O4 C1 114.4(3) . . ?
C2 C1 O4 110.1(3) . . ?
C2 C1 C8 110.9(4) . . ?
C8 C1 O4 102.1(3) . . ?
C14 C1 O4 110.7(4) . . ?
C14 C1 C2 111.6(4) . . ?
C14 C1 C8 111.0(4) . . ?
C3 C2 C1 120.0(4) . . ?
C7 C2 C1 120.7(4) . . ?
C7 C2 C3 119.3(4) . . ?
O1 C3 C2 120.4(4) . . ?
O1 C3 C4 119.2(4) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.3(5) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.1(5) . . ?
C7 C6 H6 120.9 . . ?
C2 C7 O2 120.3(4) . . ?
C6 C7 O2 118.6(4) . . ?
C6 C7 C2 121.0(4) . . ?
C9 C8 C1 119.5(4) . . ?
C13 C8 C1 119.9(4) . . ?
C13 C8 C9 120.6(4) . . ?
O2 C9 C10 118.1(4) . . ?
C8 C9 O2 121.5(4) . . ?
C8 C9 C10 120.5(5) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 117.7(5) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 H11 118.4 . . ?
C10 C11 C12 123.1(5) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.1(5) . . ?
C13 C12 H12 121.0 . . ?
O3 C13 C12 119.0(4) . . ?
C8 C13 O3 121.0(4) . . ?
C8 C13 C12 119.9(5) . . ?
C15 C14 C1 120.3(4) . . ?
C15 C14 C19 119.3(4) . . ?
C19 C14 C1 120.4(4) . . ?
C14 C15 O3 120.3(4) . . ?
C16 C15 O3 118.4(4) . . ?
C16 C15 C14 121.2(4) . . ?
C15 C16 H16 121.1 . . ?
C15 C16 C17 117.7(5) . . ?
C17 C16 H16 121.1 . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.5(5) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
O1 C19 C14 120.3(4) . . ?
C18 C19 O1 119.4(4) . . ?
C18 C19 C14 120.3(4) . . ?
P1 C20 H20A 110.0 . . ?
P1 C20 H20B 110.0 . . ?
O4 C20 P1 108.7(3) . . ?
O4 C20 H20A 110.0 . . ?
O4 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 P1 110.9(4) . . ?
C22 C21 C24 108.2(4) . . ?
C23 C21 P1 109.0(3) . . ?
C23 C21 C22 106.8(4) . . ?
C23 C21 C24 110.8(5) . . ?
C24 C21 P1 111.1(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P1 111.2(3) . . ?
C26 C25 C27 106.4(4) . . ?
C27 C25 P1 109.9(3) . . ?
C28 C25 P1 111.3(3) . . ?
C28 C25 C26 108.7(4) . . ?
C28 C25 C27 109.1(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P1 110.7(4) . . ?
C30 C29 C31 109.4(5) . . ?
C30 C29 C32 106.3(4) . . ?
C31 C29 P1 111.8(4) . . ?
C31 C29 C32 108.7(4) . . ?
C32 C29 P1 109.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 116.1(4) . . ?
C34 C33 B1 123.6(4) . . ?
C38 C33 B1 120.2(4) . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(4) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C39 119.2(5) . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 C39 119.7(5) . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.6(4) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 C38 120.7(5) . . ?
C36 C37 C40 119.7(5) . . ?
C38 C37 C40 119.5(5) . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 121.8(5) . . ?
C37 C38 H38 119.1 . . ?
F13 C39 F15 95.2(7) . . ?
F13 C39 C35 115.0(6) . . ?
F14 C39 F13 110.0(7) . . ?
F14 C39 F15 103.3(7) . . ?
F14 C39 C35 118.5(7) . . ?
F15 C39 C35 111.7(5) . . ?
F14A C39 C35 111.3(7) . . ?
F14A C39 F13A 99.7(8) . . ?
F15A C39 C35 117.7(7) . . ?
F15A C39 F14A 119.5(12) . . ?
F15A C39 F13A 100.5(9) . . ?
F13A C39 C35 104.2(6) . . ?
F16 C40 C37 104.6(6) . . ?
F17 C40 F16 102.4(11) . . ?
F17 C40 C37 117.8(11) . . ?
F18 C40 F16 100.3(6) . . ?
F18 C40 F17 116.5(12) . . ?
F18 C40 C37 112.0(6) . . ?
C37 C40 F17A 108.6(6) . . ?
F18A C40 C37 129.3(9) . . ?
F18A C40 F16A 112.3(15) . . ?
F18A C40 F17A 93.8(9) . . ?
F16A C40 C37 111.8(16) . . ?
F16A C40 F17A 91.6(19) . . ?
C42 C41 C46 115.3(4) . . ?
C42 C41 B1 122.7(3) . . ?
C46 C41 B1 121.8(3) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 C41 123.0(4) . . ?
C43 C42 H42 118.5 . . ?
C42 C43 C47 119.9(4) . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 C47 119.8(4) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 C43 118.0(4) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 C46 121.6(4) . . ?
C44 C45 C48 117.4(4) . . ?
C46 C45 C48 121.0(4) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 C41 121.7(4) . . ?
C45 C46 H46 119.2 . . ?
F19 C47 C43 113.2(4) . . ?
F20 C47 F19 101.7(6) . . ?
F20 C47 C43 112.7(4) . . ?
F21 C47 F19 104.9(6) . . ?
F21 C47 F20 108.7(6) . . ?
F21 C47 C43 114.7(5) . . ?
F19A C47 C43 113.3(6) . . ?
F19A C47 F20A 115.9(8) . . ?
F19A C47 F21A 105.1(9) . . ?
F20A C47 C43 112.8(5) . . ?
F20A C47 F21A 98.7(8) . . ?
F21A C47 C43 109.5(6) . . ?
F22 C48 F23 109.7(6) . . ?
F22 C48 F24 105.1(4) . . ?
F22 C48 C45 114.9(4) . . ?
F23 C48 F24 103.2(5) . . ?
F23 C48 C45 112.7(5) . . ?
F24 C48 C45 110.3(4) . . ?
F22A C48 C45 104.5(9) . . ?
F23A C48 C45 123.6(19) . . ?
F23A C48 F22A 90(3) . . ?
F23A C48 F24A 111.2(14) . . ?
F24A C48 C45 119.2(9) . . ?
F24A C48 F22A 99.5(11) . . ?
C50 C49 C54 116.2(3) . . ?
C50 C49 B1 121.7(3) . . ?
C54 C49 B1 122.0(3) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 C49 122.2(4) . . ?
C51 C50 H50 118.9 . . ?
C50 C51 C55 119.0(4) . . ?
C52 C51 C50 120.5(4) . . ?
C52 C51 C55 120.5(4) . . ?
C51 C52 H52 120.8 . . ?
C51 C52 C53 118.4(4) . . ?
C53 C52 H52 120.8 . . ?
C52 C53 C54 120.7(4) . . ?
C52 C53 C56 119.9(4) . . ?
C54 C53 C56 119.4(4) . . ?
C49 C54 H54 119.1 . . ?
C53 C54 C49 121.9(4) . . ?
C53 C54 H54 119.1 . . ?
F10 C55 F11 106.8(4) . . ?
F10 C55 F12 107.0(4) . . ?
F10 C55 C51 113.9(4) . . ?
F11 C55 C51 112.2(3) . . ?
F12 C55 F11 104.2(4) . . ?
F12 C55 C51 112.2(3) . . ?
F7 C56 F8 103.8(4) . . ?
F7 C56 C53 113.4(4) . . ?
F8 C56 C53 112.8(4) . . ?
F9 C56 F7 106.7(4) . . ?
F9 C56 F8 106.6(4) . . ?
F9 C56 C53 112.9(4) . . ?
C58 C57 B1 125.9(4) . . ?
C62 C57 C58 114.8(4) . . ?
C62 C57 B1 119.1(3) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.3(4) . . ?
C59 C58 H58 118.9 . . ?
C58 C59 C63 119.9(4) . . ?
C60 C59 C58 121.2(4) . . ?
C60 C59 C63 118.8(4) . . ?
C59 C60 H60 120.9 . . ?
C59 C60 C61 118.2(4) . . ?
C61 C60 H60 120.9 . . ?
C60 C61 C64 118.6(4) . . ?
C62 C61 C60 120.4(4) . . ?
C62 C61 C64 121.0(4) . . ?
C57 C62 H62 118.4 . . ?
C61 C62 C57 123.1(4) . . ?
C61 C62 H62 118.4 . . ?
F1 C63 F2 106.4(4) . . ?
F1 C63 F3 105.7(4) . . ?
F1 C63 C59 112.9(4) . . ?
F2 C63 C59 113.0(4) . . ?
F3 C63 F2 105.4(4) . . ?
F3 C63 C59 112.8(3) . . ?
F4 C64 C61 109.4(4) . . ?
F5 C64 F4 103.1(7) . . ?
F5 C64 F6 108.6(6) . . ?
F5 C64 C61 115.8(7) . . ?
F6 C64 F4 103.6(5) . . ?
F6 C64 C61 115.0(4) . . ?
F6A C64 C61 117.9(10) . . ?
F6A C64 F4A 117(2) . . ?
F6A C64 F5A 106.6(10) . . ?
F4A C64 C61 106(2) . . ?
F4A C64 F5A 99.7(13) . . ?
F5A C64 C61 108.0(9) . . ?
C33 B1 C49 112.1(3) . . ?
C41 B1 C33 111.4(3) . . ?
C41 B1 C49 105.3(3) . . ?
C57 B1 C33 104.4(3) . . ?
C57 B1 C41 113.9(3) . . ?
C57 B1 C49 109.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 177.5(4) . . . . ?
O2 C9 C10 C11 176.9(4) . . . . ?
O3 C15 C16 C17 176.2(5) . . . . ?
O4 C1 C2 C3 95.3(4) . . . . ?
O4 C1 C2 C7 -83.2(5) . . . . ?
O4 C1 C8 C9 89.1(5) . . . . ?
O4 C1 C8 C13 -90.5(5) . . . . ?
O4 C1 C14 C15 84.0(5) . . . . ?
O4 C1 C14 C19 -97.0(5) . . . . ?
C1 O4 C20 P1 172.8(3) . . . . ?
C1 C2 C3 O1 8.0(6) . . . . ?
C1 C2 C3 C4 -172.1(4) . . . . ?
C1 C2 C7 O2 -7.2(6) . . . . ?
C1 C2 C7 C6 172.9(4) . . . . ?
C1 C8 C9 O2 5.8(6) . . . . ?
C1 C8 C9 C10 -174.9(4) . . . . ?
C1 C8 C13 O3 -4.1(7) . . . . ?
C1 C8 C13 C12 176.2(4) . . . . ?
C1 C14 C15 O3 6.6(7) . . . . ?
C1 C14 C15 C16 -175.2(5) . . . . ?
C1 C14 C19 O1 -3.8(6) . . . . ?
C1 C14 C19 C18 176.0(4) . . . . ?
C2 C1 C8 C9 -28.2(5) . . . . ?
C2 C1 C8 C13 152.2(4) . . . . ?
C2 C1 C14 C15 -153.0(4) . . . . ?
C2 C1 C14 C19 26.1(6) . . . . ?
C2 C3 C4 C5 -2.4(6) . . . . ?
C3 O1 C19 C14 -18.7(6) . . . . ?
C3 O1 C19 C18 161.4(4) . . . . ?
C3 C2 C7 O2 174.4(4) . . . . ?
C3 C2 C7 C6 -5.5(6) . . . . ?
C3 C4 C5 C6 -2.5(7) . . . . ?
C4 C5 C6 C7 3.3(7) . . . . ?
C5 C6 C7 O2 -179.1(4) . . . . ?
C5 C6 C7 C2 0.8(7) . . . . ?
C7 O2 C9 C8 18.6(6) . . . . ?
C7 O2 C9 C10 -160.8(4) . . . . ?
C7 C2 C3 O1 -173.5(4) . . . . ?
C7 C2 C3 C4 6.4(6) . . . . ?
C8 C1 C2 C3 -152.5(4) . . . . ?
C8 C1 C2 C7 29.1(5) . . . . ?
C8 C1 C14 C15 -28.7(6) . . . . ?
C8 C1 C14 C19 150.4(4) . . . . ?
C8 C9 C10 C11 -2.5(7) . . . . ?
C9 O2 C7 C2 -17.9(6) . . . . ?
C9 O2 C7 C6 162.1(4) . . . . ?
C9 C8 C13 O3 176.3(4) . . . . ?
C9 C8 C13 C12 -3.4(7) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C10 C11 C12 C13 2.4(8) . . . . ?
C11 C12 C13 O3 -179.8(4) . . . . ?
C11 C12 C13 C8 -0.1(7) . . . . ?
C13 O3 C15 C14 19.2(6) . . . . ?
C13 O3 C15 C16 -159.0(4) . . . . ?
C13 C8 C9 O2 -174.6(4) . . . . ?
C13 C8 C9 C10 4.7(7) . . . . ?
C14 C1 C2 C3 -28.1(5) . . . . ?
C14 C1 C2 C7 153.4(4) . . . . ?
C14 C1 C8 C9 -152.9(4) . . . . ?
C14 C1 C8 C13 27.5(6) . . . . ?
C14 C15 C16 C17 -2.0(8) . . . . ?
C15 O3 C13 C8 -20.5(6) . . . . ?
C15 O3 C13 C12 159.3(4) . . . . ?
C15 C14 C19 O1 175.2(4) . . . . ?
C15 C14 C19 C18 -4.9(7) . . . . ?
C15 C16 C17 C18 -2.6(8) . . . . ?
C16 C17 C18 C19 3.5(8) . . . . ?
C17 C18 C19 O1 -179.7(4) . . . . ?
C17 C18 C19 C14 0.4(7) . . . . ?
C19 O1 C3 C2 16.6(6) . . . . ?
C19 O1 C3 C4 -163.3(4) . . . . ?
C19 C14 C15 O3 -172.4(4) . . . . ?
C19 C14 C15 C16 5.7(7) . . . . ?
C20 P1 C21 C22 -79.1(4) . . . . ?
C20 P1 C21 C23 38.1(4) . . . . ?
C20 P1 C21 C24 160.5(4) . . . . ?
C20 P1 C25 C26 -72.3(4) . . . . ?
C20 P1 C25 C27 45.3(4) . . . . ?
C20 P1 C25 C28 166.4(3) . . . . ?
C20 P1 C29 C30 -74.4(4) . . . . ?
C20 P1 C29 C31 163.4(4) . . . . ?
C20 P1 C29 C32 42.7(4) . . . . ?
C20 O4 C1 C2 -62.4(5) . . . . ?
C20 O4 C1 C8 179.8(4) . . . . ?
C20 O4 C1 C14 61.5(5) . . . . ?
C21 P1 C20 O4 46.3(4) . . . . ?
C21 P1 C25 C26 168.5(3) . . . . ?
C21 P1 C25 C27 -73.9(4) . . . . ?
C21 P1 C25 C28 47.2(4) . . . . ?
C21 P1 C29 C30 41.6(4) . . . . ?
C21 P1 C29 C31 -80.6(4) . . . . ?
C21 P1 C29 C32 158.7(3) . . . . ?
C25 P1 C20 O4 -76.1(3) . . . . ?
C25 P1 C21 C22 39.3(4) . . . . ?
C25 P1 C21 C23 156.5(4) . . . . ?
C25 P1 C21 C24 -81.1(4) . . . . ?
C25 P1 C29 C30 171.2(4) . . . . ?
C25 P1 C29 C31 49.0(4) . . . . ?
C25 P1 C29 C32 -71.7(4) . . . . ?
C29 P1 C20 O4 165.3(3) . . . . ?
C29 P1 C21 C22 168.5(4) . . . . ?
C29 P1 C21 C23 -74.2(4) . . . . ?
C29 P1 C21 C24 48.1(5) . . . . ?
C29 P1 C25 C26 39.3(4) . . . . ?
C29 P1 C25 C27 156.9(3) . . . . ?
C29 P1 C25 C28 -82.0(4) . . . . ?
C33 C34 C35 C36 -1.2(7) . . . . ?
C33 C34 C35 C39 -179.1(4) . . . . ?
C34 C33 C38 C37 2.6(6) . . . . ?
C34 C33 B1 C41 -144.4(4) . . . . ?
C34 C33 B1 C49 -26.7(5) . . . . ?
C34 C33 B1 C57 92.2(4) . . . . ?
C34 C35 C36 C37 2.5(7) . . . . ?
C34 C35 C39 F13 -48.7(8) . . . . ?
C34 C35 C39 F14 178.3(8) . . . . ?
C34 C35 C39 F15 58.4(7) . . . . ?
C34 C35 C39 F14A 132.4(9) . . . . ?
C34 C35 C39 F15A -10.9(12) . . . . ?
C34 C35 C39 F13A -121.1(7) . . . . ?
C35 C36 C37 C38 -1.2(7) . . . . ?
C35 C36 C37 C40 -177.7(5) . . . . ?
C36 C35 C39 F13 133.5(7) . . . . ?
C36 C35 C39 F14 0.5(10) . . . . ?
C36 C35 C39 F15 -119.5(6) . . . . ?
C36 C35 C39 F14A -45.5(11) . . . . ?
C36 C35 C39 F15A 171.2(10) . . . . ?
C36 C35 C39 F13A 61.1(8) . . . . ?
C36 C37 C38 C33 -1.4(7) . . . . ?
C36 C37 C40 F16 -46.3(7) . . . . ?
C36 C37 C40 F17 -159.2(13) . . . . ?
C36 C37 C40 F18 61.5(9) . . . . ?
C36 C37 C40 F18A -2.3(14) . . . . ?
C36 C37 C40 F16A -151.2(18) . . . . ?
C36 C37 C40 F17A 109.2(8) . . . . ?
C38 C33 C34 C35 -1.3(6) . . . . ?
C38 C33 B1 C41 40.1(5) . . . . ?
C38 C33 B1 C49 157.8(4) . . . . ?
C38 C33 B1 C57 -83.3(4) . . . . ?
C38 C37 C40 F16 137.2(5) . . . . ?
C38 C37 C40 F17 24.3(14) . . . . ?
C38 C37 C40 F18 -115.1(8) . . . . ?
C38 C37 C40 F18A -178.9(12) . . . . ?
C38 C37 C40 F16A 32.2(19) . . . . ?
C38 C37 C40 F17A -67.3(8) . . . . ?
C39 C35 C36 C37 -179.7(5) . . . . ?
C40 C37 C38 C33 175.1(5) . . . . ?
C41 C42 C43 C44 -3.0(6) . . . . ?
C41 C42 C43 C47 176.3(4) . . . . ?
C42 C41 C46 C45 -2.2(6) . . . . ?
C42 C41 B1 C33 23.2(5) . . . . ?
C42 C41 B1 C49 -98.6(4) . . . . ?
C42 C41 B1 C57 141.0(4) . . . . ?
C42 C43 C44 C45 -0.4(6) . . . . ?
C42 C43 C47 F19 -19.8(8) . . . . ?
C42 C43 C47 F20 -134.5(5) . . . . ?
C42 C43 C47 F21 100.5(8) . . . . ?
C42 C43 C47 F19A -64.3(10) . . . . ?
C42 C43 C47 F20A 161.5(8) . . . . ?
C42 C43 C47 F21A 52.7(9) . . . . ?
C43 C44 C45 C46 2.3(6) . . . . ?
C43 C44 C45 C48 -177.8(4) . . . . ?
C44 C43 C47 F19 159.5(6) . . . . ?
C44 C43 C47 F20 44.8(7) . . . . ?
C44 C43 C47 F21 -80.2(8) . . . . ?
C44 C43 C47 F19A 115.0(9) . . . . ?
C44 C43 C47 F20A -19.2(9) . . . . ?
C44 C43 C47 F21A -128.1(8) . . . . ?
C44 C45 C46 C41 -0.9(6) . . . . ?
C44 C45 C48 F22 -66.1(6) . . . . ?
C44 C45 C48 F23 167.2(6) . . . . ?
C44 C45 C48 F24 52.4(6) . . . . ?
C44 C45 C48 F22A -102.3(12) . . . . ?
C44 C45 C48 F23A 158(3) . . . . ?
C44 C45 C48 F24A 7.5(15) . . . . ?
C46 C41 C42 C43 4.1(6) . . . . ?
C46 C41 B1 C33 -162.3(3) . . . . ?
C46 C41 B1 C49 75.9(4) . . . . ?
C46 C41 B1 C57 -44.5(5) . . . . ?
C46 C45 C48 F22 113.8(5) . . . . ?
C46 C45 C48 F23 -12.9(8) . . . . ?
C46 C45 C48 F24 -127.6(5) . . . . ?
C46 C45 C48 F22A 77.6(12) . . . . ?
C46 C45 C48 F23A -22(3) . . . . ?
C46 C45 C48 F24A -172.6(14) . . . . ?
C47 C43 C44 C45 -179.6(4) . . . . ?
C48 C45 C46 C41 179.1(4) . . . . ?
C49 C50 C51 C52 -0.1(6) . . . . ?
C49 C50 C51 C55 178.8(4) . . . . ?
C50 C49 C54 C53 -2.2(6) . . . . ?
C50 C49 B1 C33 143.8(3) . . . . ?
C50 C49 B1 C41 -94.9(4) . . . . ?
C50 C49 B1 C57 28.2(5) . . . . ?
C50 C51 C52 C53 -0.3(6) . . . . ?
C50 C51 C55 F10 -168.6(4) . . . . ?
C50 C51 C55 F11 70.0(5) . . . . ?
C50 C51 C55 F12 -46.9(5) . . . . ?
C51 C52 C53 C54 -0.5(6) . . . . ?
C51 C52 C53 C56 178.8(4) . . . . ?
C52 C51 C55 F10 10.4(6) . . . . ?
C52 C51 C55 F11 -111.1(4) . . . . ?
C52 C51 C55 F12 132.1(4) . . . . ?
C52 C53 C54 C49 1.8(6) . . . . ?
C52 C53 C56 F7 -138.8(4) . . . . ?
C52 C53 C56 F8 103.7(5) . . . . ?
C52 C53 C56 F9 -17.3(7) . . . . ?
C54 C49 C50 C51 1.4(5) . . . . ?
C54 C49 B1 C33 -39.1(5) . . . . ?
C54 C49 B1 C41 82.2(4) . . . . ?
C54 C49 B1 C57 -154.7(3) . . . . ?
C54 C53 C56 F7 40.5(6) . . . . ?
C54 C53 C56 F8 -77.0(5) . . . . ?
C54 C53 C56 F9 162.0(5) . . . . ?
C55 C51 C52 C53 -179.3(4) . . . . ?
C56 C53 C54 C49 -177.4(4) . . . . ?
C57 C58 C59 C60 0.1(6) . . . . ?
C57 C58 C59 C63 177.5(4) . . . . ?
C58 C57 C62 C61 1.4(6) . . . . ?
C58 C57 B1 C33 100.9(4) . . . . ?
C58 C57 B1 C41 -20.8(5) . . . . ?
C58 C57 B1 C49 -138.6(4) . . . . ?
C58 C59 C60 C61 -0.5(6) . . . . ?
C58 C59 C63 F1 160.2(4) . . . . ?
C58 C59 C63 F2 39.4(5) . . . . ?
C58 C59 C63 F3 -80.0(5) . . . . ?
C59 C60 C61 C62 1.4(6) . . . . ?
C59 C60 C61 C64 -177.4(4) . . . . ?
C60 C59 C63 F1 -22.2(6) . . . . ?
C60 C59 C63 F2 -143.0(4) . . . . ?
C60 C59 C63 F3 97.6(5) . . . . ?
C60 C61 C62 C57 -1.9(6) . . . . ?
C60 C61 C64 F4 61.8(6) . . . . ?
C60 C61 C64 F5 -54.1(8) . . . . ?
C60 C61 C64 F6 177.9(6) . . . . ?
C60 C61 C64 F6A 93.1(14) . . . . ?
C60 C61 C64 F4A -39.9(17) . . . . ?
C60 C61 C64 F5A -146.0(12) . . . . ?
C62 C57 C58 C59 -0.4(5) . . . . ?
C62 C57 B1 C33 -74.5(4) . . . . ?
C62 C57 B1 C41 163.7(3) . . . . ?
C62 C57 B1 C49 45.9(4) . . . . ?
C62 C61 C64 F4 -117.0(5) . . . . ?
C62 C61 C64 F5 127.1(7) . . . . ?
C62 C61 C64 F6 -0.9(8) . . . . ?
C62 C61 C64 F6A -85.6(14) . . . . ?
C62 C61 C64 F4A 141.3(17) . . . . ?
C62 C61 C64 F5A 35.2(13) . . . . ?
C63 C59 C60 C61 -178.0(4) . . . . ?
C64 C61 C62 C57 176.9(4) . . . . ?
B1 C33 C34 C35 -177.0(4) . . . . ?
B1 C33 C38 C37 178.4(4) . . . . ?
B1 C41 C42 C43 179.0(4) . . . . ?
B1 C41 C46 C45 -177.1(4) . . . . ?
B1 C49 C50 C51 178.6(3) . . . . ?
B1 C49 C54 C53 -179.4(4) . . . . ?
B1 C57 C58 C59 -176.1(3) . . . . ?
B1 C57 C62 C61 177.3(4) . . . . ?

_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_3a
_database_code_depnum_ccdc_archive 'CCDC 2035924'
loop_
_audit_author_name
_audit_author_address
'Jules Moutet'
;University of Arizona
United States of America
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            3a
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C22 H18 O3 P, B F4'
_chemical_formula_sum            'C23 H20 B Cl2 F4 O3 P'
_chemical_formula_weight         533.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H20 Cl2 O3 P1 B1 F4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0710(3)
_cell_length_b                   18.5524(4)
_cell_length_c                   13.0354(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.106(3)
_cell_angle_gamma                90
_cell_volume                     2272.16(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14976
_cell_measurement_temperature    99.95(13)
_cell_measurement_theta_max      31.8740
_cell_measurement_theta_min      2.0070
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellowish colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72082
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.736
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00   3.00   1.00    2.50    --  -25.15 -77.00 -60.00   97
  2  ω    -94.00   3.00   1.00    2.50    --  -25.15 -77.00-180.00   97
  3  ω    -25.00  66.00   1.00    2.50    --   25.62 -99.00 -90.00   91
  4  ω    -43.00  44.00   1.00    2.50    --   25.62 -57.00 -60.00   87
  5  ω    -25.00  66.00   1.00    2.50    --   25.62 -99.00-180.00   91
  6  ω    -25.00  66.00   1.00    2.50    --   25.62 -99.00  60.00   91
  7  ω      7.00  94.00   1.00    2.50    --   25.62  57.00-180.00   87
  8  ω    -47.00  64.00   1.00    2.50    --   25.62 -19.00   0.00  111
  9  ω    -94.00  -7.00   1.00    2.50    --  -25.15 -57.00  30.00   87
 10  ω    -47.00  45.00   1.00    2.50    --  -25.15  38.00-180.00   92
 11  ω      3.00  96.00   1.00    2.50    --   25.62  38.00  30.00   93
 12  ω     -3.00  95.00   1.00    2.50    --   25.62  77.00-120.00   98
 13  ω      7.00  94.00   1.00    2.50    --   25.62  57.00  90.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0731725000
_diffrn_orient_matrix_UB_12      0.0090512000
_diffrn_orient_matrix_UB_13      0.0164040000
_diffrn_orient_matrix_UB_21      -0.0174778000
_diffrn_orient_matrix_UB_22      0.0291459000
_diffrn_orient_matrix_UB_23      -0.0377454000
_diffrn_orient_matrix_UB_31      -0.0065967000
_diffrn_orient_matrix_UB_32      0.0230101000
_diffrn_orient_matrix_UB_33      0.0413348000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6296
_reflns_number_total             8024
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.023
_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)+(0.0426P)²+0.8705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl1B)=Sof(Cl2B)=Sof(C23B)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C23A(H23A,H23B), C23B(H23C,H23D)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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
Cl1A Cl 1.1193(5) 0.92241(16) 0.3471(3) 0.0278(5) Uani 0.602(17) 1 d . . P A 1
Cl2A Cl 1.2088(4) 0.77749(15) 0.4291(5) 0.0495(7) Uani 0.602(17) 1 d . . P A 1
C23A C 1.0672(9) 0.8293(4) 0.3457(7) 0.0298(11) Uani 0.602(17) 1 d . . P A 1
H23A H 0.988323 0.825628 0.371455 0.036 Uiso 0.602(17) 1 calc R U P A 1
H23B H 1.035624 0.811007 0.270967 0.036 Uiso 0.602(17) 1 calc R U P A 1
Cl1B Cl 1.1099(7) 0.9208(3) 0.3497(4) 0.0336(11) Uani 0.398(17) 1 d . . P A 2
Cl2B Cl 1.2573(14) 0.7949(5) 0.4683(9) 0.069(2) Uani 0.398(17) 1 d . . P A 2
C23B C 1.0997(16) 0.8317(7) 0.3734(13) 0.051(3) Uani 0.398(17) 1 d . . P A 2
H23C H 1.075835 0.806079 0.304281 0.061 Uiso 0.398(17) 1 calc R U P A 2
H23D H 1.022940 0.823963 0.400595 0.061 Uiso 0.398(17) 1 calc R U P A 2
P1 P 0.67921(3) 0.60026(2) 0.24722(2) 0.01380(7) Uani 1 1 d . . . . .
O1 O 0.42393(9) 0.64612(5) 0.38553(8) 0.01966(18) Uani 1 1 d . . . . .
O2 O 0.81275(9) 0.47625(5) 0.48857(7) 0.02017(18) Uani 1 1 d . . . . .
O3 O 0.42082(9) 0.44902(5) 0.14418(7) 0.01853(17) Uani 1 1 d . . . . .
C1 C 0.58438(12) 0.54293(6) 0.31636(9) 0.0132(2) Uani 1 1 d . . . . .
C2 C 0.42730(12) 0.55197(6) 0.25879(10) 0.0151(2) Uani 1 1 d . . . . .
C3 C 0.35423(13) 0.60441(6) 0.29354(10) 0.0174(2) Uani 1 1 d . . . . .
C4 C 0.21035(13) 0.61606(7) 0.23687(11) 0.0223(3) Uani 1 1 d . . . . .
H4 H 0.162129 0.652476 0.258019 0.027 Uiso 1 1 calc R U . . .
C5 C 0.13989(14) 0.57190(8) 0.14754(12) 0.0244(3) Uani 1 1 d . . . . .
H5 H 0.044216 0.580434 0.107232 0.029 Uiso 1 1 calc R U . . .
C6 C 0.20815(14) 0.51546(7) 0.11675(11) 0.0219(2) Uani 1 1 d . . . . .
H6 H 0.158167 0.484783 0.059411 0.026 Uiso 1 1 calc R U . . .
C7 C 0.35261(13) 0.50601(6) 0.17362(10) 0.0169(2) Uani 1 1 d . . . . .
C8 C 0.62402(12) 0.46551(6) 0.31137(9) 0.0145(2) Uani 1 1 d . . . . .
C9 C 0.54227(13) 0.42200(7) 0.22504(10) 0.0164(2) Uani 1 1 d . . . . .
C10 C 0.57907(14) 0.35072(7) 0.21754(11) 0.0206(2) Uani 1 1 d . . . . .
H10 H 0.525502 0.321927 0.158818 0.025 Uiso 1 1 calc R U . . .
C11 C 0.69858(15) 0.32360(7) 0.30053(12) 0.0238(3) Uani 1 1 d . . . . .
H11 H 0.726222 0.276320 0.295352 0.029 Uiso 1 1 calc R U . . .
C12 C 0.77809(14) 0.36467(7) 0.39089(12) 0.0222(3) Uani 1 1 d . . . . .
H12 H 0.856319 0.345093 0.446340 0.027 Uiso 1 1 calc R U . . .
C13 C 0.73776(13) 0.43567(7) 0.39627(10) 0.0174(2) Uani 1 1 d . . . . .
C14 C 0.62455(12) 0.56496(6) 0.43401(9) 0.0152(2) Uani 1 1 d . . . . .
C15 C 0.73837(13) 0.53211(7) 0.51492(10) 0.0177(2) Uani 1 1 d . . . . .
C16 C 0.77991(15) 0.55398(7) 0.62366(10) 0.0224(3) Uani 1 1 d . . . . .
H16 H 0.858068 0.533082 0.677528 0.027 Uiso 1 1 calc R U . . .
C17 C 0.70200(16) 0.60787(8) 0.65027(11) 0.0244(3) Uani 1 1 d . . . . .
H17 H 0.731104 0.624063 0.722552 0.029 Uiso 1 1 calc R U . . .
C18 C 0.58221(15) 0.63823(7) 0.57232(11) 0.0217(3) Uani 1 1 d . . . . .
H18 H 0.528709 0.672617 0.592193 0.026 Uiso 1 1 calc R U . . .
C19 C 0.54418(13) 0.61595(6) 0.46375(10) 0.0172(2) Uani 1 1 d . . . . .
C20 C 0.62876(14) 0.69230(7) 0.24936(11) 0.0196(2) Uani 1 1 d . . . . .
H20A H 0.528175 0.697140 0.210399 0.029 Uiso 1 1 calc R U . . .
H20B H 0.679082 0.721622 0.214717 0.029 Uiso 1 1 calc R U . . .
H20C H 0.651876 0.707650 0.324124 0.029 Uiso 1 1 calc R U . . .
C21 C 0.86680(13) 0.59125(7) 0.31768(11) 0.0209(2) Uani 1 1 d . . . . .
H21A H 0.892279 0.609469 0.391211 0.031 Uiso 1 1 calc R U . . .
H21B H 0.916093 0.618126 0.279444 0.031 Uiso 1 1 calc R U . . .
H21C H 0.892856 0.541326 0.320259 0.031 Uiso 1 1 calc R U . . .
C22 C 0.62931(15) 0.57164(7) 0.10743(10) 0.0210(2) Uani 1 1 d . . . . .
H22A H 0.651495 0.521456 0.105400 0.032 Uiso 1 1 calc R U . . .
H22B H 0.680673 0.599286 0.071674 0.032 Uiso 1 1 calc R U . . .
H22C H 0.528950 0.578798 0.070136 0.032 Uiso 1 1 calc R U . . .
F1 F 0.90000(11) 0.78659(6) 0.64539(7) 0.0399(2) Uani 1 1 d . . . . .
F2 F 0.86223(10) 0.84411(5) 0.48385(8) 0.0373(2) Uani 1 1 d . . . . .
F3 F 0.68995(9) 0.77332(5) 0.50247(8) 0.03043(19) Uani 1 1 d . . . . .
F4 F 0.89163(11) 0.72280(5) 0.49410(8) 0.0406(2) Uani 1 1 d . . . . .
B1 B 0.83628(16) 0.78095(8) 0.53144(13) 0.0211(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1A C23A 1.804(8) . ?
Cl2A C23A 1.738(7) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
Cl1B C23B 1.691(15) . ?
Cl2B C23B 1.761(12) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
P1 C1 1.8641(11) . ?
P1 C20 1.7847(13) . ?
P1 C21 1.7864(13) . ?
P1 C22 1.7877(13) . ?
O1 C3 1.3868(15) . ?
O1 C19 1.3893(15) . ?
O2 C13 1.3894(15) . ?
O2 C15 1.3923(15) . ?
O3 C7 1.3881(15) . ?
O3 C9 1.3892(15) . ?
C1 C2 1.4963(16) . ?
C1 C8 1.4986(16) . ?
C1 C14 1.4953(16) . ?
C2 C3 1.3904(17) . ?
C2 C7 1.3871(17) . ?
C3 C4 1.3860(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.3858(17) . ?
C8 C9 1.3886(16) . ?
C8 C13 1.3893(16) . ?
C9 C10 1.3863(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.3876(17) . ?
C14 C15 1.3882(17) . ?
C14 C19 1.3879(17) . ?
C15 C16 1.3862(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.3893(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
F1 B1 1.3938(18) . ?
F2 B1 1.3939(17) . ?
F3 B1 1.3906(17) . ?
F4 B1 1.3808(17) . ?

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
Cl1A C23A H23A 109.5 . . ?
Cl1A C23A H23B 109.5 . . ?
Cl2A C23A Cl1A 110.7(4) . . ?
Cl2A C23A H23A 109.5 . . ?
Cl2A C23A H23B 109.5 . . ?
H23A C23A H23B 108.1 . . ?
Cl1B C23B Cl2B 114.1(7) . . ?
Cl1B C23B H23C 108.7 . . ?
Cl1B C23B H23D 108.7 . . ?
Cl2B C23B H23C 108.7 . . ?
Cl2B C23B H23D 108.7 . . ?
H23C C23B H23D 107.6 . . ?
C20 P1 C1 109.88(6) . . ?
C20 P1 C21 109.62(6) . . ?
C20 P1 C22 108.84(6) . . ?
C21 P1 C1 109.22(6) . . ?
C21 P1 C22 110.70(6) . . ?
C22 P1 C1 108.57(6) . . ?
C3 O1 C19 116.47(9) . . ?
C13 O2 C15 116.36(9) . . ?
C7 O3 C9 116.96(9) . . ?
C2 C1 P1 109.07(8) . . ?
C2 C1 C8 109.62(9) . . ?
C8 C1 P1 109.58(8) . . ?
C14 C1 P1 110.08(8) . . ?
C14 C1 C2 109.29(9) . . ?
C14 C1 C8 109.18(9) . . ?
C3 C2 C1 120.20(11) . . ?
C7 C2 C1 120.21(10) . . ?
C7 C2 C3 119.53(11) . . ?
O1 C3 C2 120.64(11) . . ?
C4 C3 O1 118.71(11) . . ?
C4 C3 C2 120.65(12) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.34(12) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.97(12) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.32(12) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 O3 120.65(11) . . ?
C6 C7 O3 118.50(11) . . ?
C6 C7 C2 120.84(12) . . ?
C9 C8 C1 120.19(10) . . ?
C9 C8 C13 119.48(11) . . ?
C13 C8 C1 120.22(10) . . ?
C8 C9 O3 120.54(11) . . ?
C10 C9 O3 118.39(11) . . ?
C10 C9 C8 121.07(12) . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 117.95(12) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.29(12) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.27(12) . . ?
C13 C12 H12 120.9 . . ?
O2 C13 C8 120.61(11) . . ?
C12 C13 O2 118.71(11) . . ?
C12 C13 C8 120.69(12) . . ?
C15 C14 C1 120.24(11) . . ?
C19 C14 C1 120.21(11) . . ?
C19 C14 C15 119.48(11) . . ?
C14 C15 O2 120.65(11) . . ?
C16 C15 O2 118.62(11) . . ?
C16 C15 C14 120.73(12) . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.43(12) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.98(12) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.28(12) . . ?
C19 C18 H18 120.9 . . ?
O1 C19 C18 118.39(11) . . ?
C14 C19 O1 120.77(11) . . ?
C14 C19 C18 120.84(12) . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 B1 F2 108.85(12) . . ?
F3 B1 F1 109.47(12) . . ?
F3 B1 F2 108.35(12) . . ?
F4 B1 F1 110.18(12) . . ?
F4 B1 F2 109.62(12) . . ?
F4 B1 F3 110.34(12) . . ?

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 -91.22(12) . . . . ?
P1 C1 C2 C7 91.68(11) . . . . ?
P1 C1 C8 C9 -92.03(11) . . . . ?
P1 C1 C8 C13 91.74(11) . . . . ?
P1 C1 C14 C15 -91.29(12) . . . . ?
P1 C1 C14 C19 91.78(11) . . . . ?
O1 C3 C4 C5 -177.26(11) . . . . ?
O2 C15 C16 C17 -177.58(11) . . . . ?
O3 C9 C10 C11 -178.22(11) . . . . ?
C1 C2 C3 O1 -3.73(17) . . . . ?
C1 C2 C3 C4 176.20(11) . . . . ?
C1 C2 C7 O3 3.16(17) . . . . ?
C1 C2 C7 C6 -177.48(11) . . . . ?
C1 C8 C9 O3 -1.86(16) . . . . ?
C1 C8 C9 C10 178.45(11) . . . . ?
C1 C8 C13 O2 2.42(17) . . . . ?
C1 C8 C13 C12 -178.00(11) . . . . ?
C1 C14 C15 O2 -2.76(17) . . . . ?
C1 C14 C15 C16 177.55(11) . . . . ?
C1 C14 C19 O1 1.37(17) . . . . ?
C1 C14 C19 C18 -178.42(11) . . . . ?
C2 C1 C8 C9 27.64(14) . . . . ?
C2 C1 C8 C13 -148.59(11) . . . . ?
C2 C1 C14 C15 148.93(11) . . . . ?
C2 C1 C14 C19 -28.00(14) . . . . ?
C2 C3 C4 C5 2.81(19) . . . . ?
C3 O1 C19 C14 27.00(15) . . . . ?
C3 O1 C19 C18 -153.20(11) . . . . ?
C3 C2 C7 O3 -173.96(11) . . . . ?
C3 C2 C7 C6 5.40(18) . . . . ?
C3 C4 C5 C6 2.4(2) . . . . ?
C4 C5 C6 C7 -3.7(2) . . . . ?
C5 C6 C7 O3 179.06(11) . . . . ?
C5 C6 C7 C2 -0.31(18) . . . . ?
C7 O3 C9 C8 -26.16(15) . . . . ?
C7 O3 C9 C10 153.54(11) . . . . ?
C7 C2 C3 O1 173.39(11) . . . . ?
C7 C2 C3 C4 -6.68(18) . . . . ?
C8 C1 C2 C3 148.81(11) . . . . ?
C8 C1 C2 C7 -28.29(14) . . . . ?
C8 C1 C14 C15 29.04(14) . . . . ?
C8 C1 C14 C19 -147.89(11) . . . . ?
C8 C9 C10 C11 1.47(18) . . . . ?
C9 O3 C7 C2 25.52(15) . . . . ?
C9 O3 C7 C6 -153.86(11) . . . . ?
C9 C8 C13 O2 -173.84(10) . . . . ?
C9 C8 C13 C12 5.74(18) . . . . ?
C9 C10 C11 C12 2.00(19) . . . . ?
C10 C11 C12 C13 -1.56(19) . . . . ?
C11 C12 C13 O2 177.22(11) . . . . ?
C11 C12 C13 C8 -2.37(18) . . . . ?
C13 O2 C15 C14 -26.64(16) . . . . ?
C13 O2 C15 C16 153.06(11) . . . . ?
C13 C8 C9 O3 174.40(10) . . . . ?
C13 C8 C9 C10 -5.29(17) . . . . ?
C14 C1 C2 C3 29.18(15) . . . . ?
C14 C1 C2 C7 -147.92(11) . . . . ?
C14 C1 C8 C9 147.34(11) . . . . ?
C14 C1 C8 C13 -28.90(14) . . . . ?
C14 C15 C16 C17 2.12(19) . . . . ?
C15 O2 C13 C8 26.77(16) . . . . ?
C15 O2 C13 C12 -152.81(11) . . . . ?
C15 C14 C19 O1 -175.58(11) . . . . ?
C15 C14 C19 C18 4.62(18) . . . . ?
C15 C16 C17 C18 2.2(2) . . . . ?
C16 C17 C18 C19 -3.08(19) . . . . ?
C17 C18 C19 O1 179.80(11) . . . . ?
C17 C18 C19 C14 -0.40(18) . . . . ?
C19 O1 C3 C2 -25.75(16) . . . . ?
C19 O1 C3 C4 154.32(11) . . . . ?
C19 C14 C15 O2 174.19(11) . . . . ?
C19 C14 C15 C16 -5.50(18) . . . . ?
C20 P1 C1 C2 58.37(9) . . . . ?
C20 P1 C1 C8 178.37(8) . . . . ?
C20 P1 C1 C14 -61.54(10) . . . . ?
C21 P1 C1 C2 178.65(8) . . . . ?
C21 P1 C1 C8 -61.35(9) . . . . ?
C21 P1 C1 C14 58.74(10) . . . . ?
C22 P1 C1 C2 -60.56(9) . . . . ?
C22 P1 C1 C8 59.44(9) . . . . ?
C22 P1 C1 C14 179.53(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.384
_oxdiff_exptl_absorpt_empirical_full_min 0.856
