# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_t1
_database_code_depnum_ccdc_archive 'CCDC 2244026'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H42 B F15 P2, C7 H8'
_chemical_formula_sum            'C61 H50 B F15 P2'
_chemical_formula_weight         1140.76
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.8941(18)
_cell_length_b                   14.241(2)
_cell_length_c                   16.718(2)
_cell_angle_alpha                102.523(9)
_cell_angle_beta                 105.847(9)
_cell_angle_gamma                106.974(9)
_cell_volume                     2673.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4108
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      20.71
_cell_measurement_theta_min      3.29
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0784 after correction.
The Ratio of minimum to maximum transmission is 0.8900.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                5551
_reflns_number_total             9342
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         9342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1911
_refine_ls_R_factor_gt           0.1309
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1141P)²+50.6183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3459
_refine_ls_wR_factor_ref         0.3844
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C25(H25), C26(H26), C38(H38), C41(H41), C46(H46), C5(H5), C8(H8),
 C9(H9), C10(H10), C51(H51), C52(H52), C54(H54), C55(H55), C60(H60), C58(H58),
 C59(H59)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C3(H3A,H3B,H3C), C50(H50A,H50B,H50C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C49(H49A,H49B,H49C), C13(H13A,
 H13B,H13C), C53(H53A,H53B,H53C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.5101(2) 0.8492(2) 0.20554(17) 0.0217(6) Uani 1 1 d . . .
P2 P 0.5307(2) 1.0096(2) 0.26896(18) 0.0232(7) Uani 1 1 d . . .
F1 F 0.4240(5) 0.4317(4) 0.3380(4) 0.0314(15) Uani 1 1 d . . .
F2 F 0.4932(6) 0.2897(4) 0.2670(4) 0.0351(15) Uani 1 1 d . . .
F3 F 0.3405(5) 0.5468(5) 0.2460(4) 0.0303(14) Uani 1 1 d . . .
F4 F 0.7039(6) 0.3420(5) 0.2484(5) 0.0392(17) Uani 1 1 d . . .
F5 F 0.8191(6) 1.0000(5) 0.6536(4) 0.0393(16) Uani 1 1 d . . .
F6 F 0.6676(5) 0.5813(4) 0.5225(4) 0.0307(15) Uani 1 1 d . . .
F7 F 0.4775(5) 0.7092(5) 0.5558(4) 0.0330(15) Uani 1 1 d . . .
F8 F 0.7749(5) 0.6936(4) 0.3681(4) 0.0314(15) Uani 1 1 d . . .
F9 F 0.1236(5) 0.4898(5) 0.2423(4) 0.0372(16) Uani 1 1 d . . .
F10 F 0.8427(5) 0.5467(5) 0.2990(5) 0.0386(17) Uani 1 1 d . . .
F11 F 0.6527(5) 0.9042(4) 0.4951(4) 0.0349(16) Uani 1 1 d . . .
F12 F 0.9063(5) 0.8913(5) 0.7510(4) 0.0352(15) Uani 1 1 d . . .
F13 F 0.2612(6) 0.6496(5) 0.5496(4) 0.0381(16) Uani 1 1 d . . .
F14 F 0.8282(5) 0.6798(5) 0.6814(4) 0.0347(15) Uani 1 1 d . . .
F15 F 0.0778(5) 0.5407(5) 0.3927(5) 0.0430(18) Uani 1 1 d . . .
C16 C 0.7808(9) 0.8953(7) 0.6199(7) 0.025(2) Uani 1 1 d . . .
C17 C 0.2763(9) 0.7357(8) 0.2226(7) 0.023(2) Uani 1 1 d . . .
H17 H 0.2807 0.7063 0.1675 0.028 Uiso 1 1 calc R . .
C18 C 0.2123(9) 0.5442(7) 0.3194(7) 0.024(2) Uani 1 1 d . . .
C19 C 0.4895(9) 0.7873(7) 0.2910(6) 0.022(2) Uani 1 1 d . . .
C20 C 0.5263(9) 0.4676(8) 0.3269(7) 0.023(2) Uani 1 1 d . . .
C21 C 0.3765(9) 0.7823(7) 0.2973(7) 0.023(2) Uani 1 1 d . . .
C22 C 0.7580(9) 0.9004(8) 0.2175(7) 0.027(2) Uani 1 1 d . . .
C23 C 0.7372(9) 0.5206(9) 0.3077(7) 0.030(3) Uani 1 1 d . . .
C24 C 0.3948(8) 0.6523(8) 0.4754(7) 0.023(2) Uani 1 1 d . . .
C25 C 0.5612(8) 0.7431(7) 0.3294(7) 0.021(2) Uani 1 1 d . . .
H25 H 0.6289 0.7548 0.3145 0.026 Uiso 1 1 calc R . .
C26 C 0.2607(10) 0.8180(8) 0.3821(7) 0.027(2) Uani 1 1 d . . .
H26 H 0.2569 0.8473 0.4375 0.032 Uiso 1 1 calc R . .
C27 C 0.6557(9) 0.7365(8) 0.4956(7) 0.023(2) Uani 1 1 d . . .
C28 C 0.4236(9) 0.6315(8) 0.4007(7) 0.023(2) Uani 1 1 d . . .
C29 C 0.7048(9) 0.6859(8) 0.5495(6) 0.022(2) Uani 1 1 d . . .
C30 C 0.6963(9) 0.8428(7) 0.5362(7) 0.022(2) Uani 1 1 d . . .
C31 C 0.8626(8) 1.0304(7) 0.3711(7) 0.024(2) Uani 1 1 d . . .
C32 C 0.2817(9) 0.6228(8) 0.4740(7) 0.024(2) Uani 1 1 d . . .
C33 C 0.3262(9) 0.5736(7) 0.3238(7) 0.024(2) Uani 1 1 d . . .
C34 C 0.4711(8) 0.6762(8) 0.0613(6) 0.022(2) Uani 1 1 d . . .
C35 C 0.6682(9) 0.4161(8) 0.2806(7) 0.024(2) Uani 1 1 d . . .
C36 C 0.6986(8) 0.5940(7) 0.3429(6) 0.021(2) Uani 1 1 d . . .
C37 C 0.5618(9) 0.3903(8) 0.2924(6) 0.024(2) Uani 1 1 d . . .
C38 C 0.1680(9) 0.7316(8) 0.2281(7) 0.027(2) Uani 1 1 d . . .
H38 H 0.1009 0.7019 0.1759 0.032 Uiso 1 1 calc R . .
C39 C 0.5920(8) 0.5749(8) 0.3526(6) 0.021(2) Uani 1 1 d . . .
C40 C 0.4225(9) 0.5801(8) 0.0752(6) 0.023(2) Uani 1 1 d . . .
C41 C 0.3655(9) 0.8242(8) 0.3775(7) 0.023(2) Uani 1 1 d . . .
H41 H 0.4330 0.8574 0.4294 0.028 Uiso 1 1 calc R . .
C42 C 0.1567(9) 0.7698(7) 0.3079(7) 0.024(2) Uani 1 1 d . . .
C43 C 0.8132(9) 1.0083(8) 0.2796(7) 0.025(2) Uani 1 1 d . . .
C44 C 0.8335(9) 1.0909(8) 0.2450(7) 0.025(2) Uani 1 1 d . . .
C45 C 0.4029(9) 0.7078(9) -0.0018(7) 0.030(3) Uani 1 1 d . . .
C46 C 0.8336(9) 0.8618(8) 0.1881(7) 0.029(2) Uani 1 1 d . . .
H46 H 0.9146 0.9022 0.2138 0.035 Uiso 1 1 calc R . .
C47 C 0.6377(9) 0.8374(8) 0.1813(7) 0.025(2) Uani 1 1 d . . .
C48 C 0.4968(10) 0.5366(8) 0.1320(7) 0.029(2) Uani 1 1 d . . .
H48A H 0.4466 0.4800 0.1448 0.043 Uiso 1 1 calc R . .
H48B H 0.5500 0.5915 0.1871 0.043 Uiso 1 1 calc R . .
H48C H 0.5418 0.5101 0.1007 0.043 Uiso 1 1 calc R . .
C1 C 0.5993(9) 0.7419(8) 0.1114(7) 0.028(2) Uani 1 1 d . . .
C2 C 0.7850(8) 0.7343(8) 0.6327(7) 0.024(2) Uani 1 1 d . . .
C3 C 0.3864(10) 1.0034(9) 0.2632(8) 0.036(3) Uani 1 1 d . . .
H3A H 0.3305 0.9612 0.2040 0.054 Uiso 1 1 calc R . .
H3B H 0.3855 1.0735 0.2766 0.054 Uiso 1 1 calc R . .
H3C H 0.3652 0.9719 0.3060 0.054 Uiso 1 1 calc R . .
C4 C 0.8260(9) 0.8405(8) 0.6690(7) 0.029(2) Uani 1 1 d . . .
C5 C 0.3038(10) 0.5239(8) 0.0299(7) 0.030(3) Uani 1 1 d . . .
H5 H 0.2694 0.4620 0.0415 0.036 Uiso 1 1 calc R . .
C6 C 0.9407(9) 1.2168(8) 0.3927(7) 0.027(2) Uani 1 1 d . . .
C50 C 0.4541(11) 0.8080(9) -0.0212(8) 0.037(3) Uani 1 1 d . . .
H50A H 0.4625 0.8675 0.0259 0.055 Uiso 1 1 calc R . .
H50B H 0.4020 0.8058 -0.0772 0.055 Uiso 1 1 calc R . .
H50C H 0.5304 0.8147 -0.0248 0.055 Uiso 1 1 calc R . .
C8 C 0.8953(9) 1.1928(8) 0.3026(8) 0.032(3) Uani 1 1 d . . .
H8 H 0.9065 1.2479 0.2785 0.038 Uiso 1 1 calc R . .
C9 C 0.9262(9) 1.1330(8) 0.4252(8) 0.032(3) Uani 1 1 d . . .
H9 H 0.9611 1.1465 0.4865 0.039 Uiso 1 1 calc R . .
C10 C 0.2846(9) 0.6446(9) -0.0466(7) 0.031(3) Uani 1 1 d . . .
H10 H 0.2380 0.6650 -0.0888 0.037 Uiso 1 1 calc R . .
C11 C 0.5650(11) 1.0849(9) 0.1991(8) 0.038(3) Uani 1 1 d . . .
H11A H 0.6463 1.1000 0.2045 0.058 Uiso 1 1 calc R . .
H11B H 0.5533 1.1501 0.2168 0.058 Uiso 1 1 calc R . .
H11C H 0.5142 1.0455 0.1379 0.058 Uiso 1 1 calc R . .
C12 C 0.6247(11) 1.0818(10) 0.3810(8) 0.042(3) Uani 1 1 d . . .
H12A H 0.5906 1.1272 0.4078 0.063 Uiso 1 1 calc R . .
H12B H 0.7009 1.1239 0.3824 0.063 Uiso 1 1 calc R . .
H12C H 0.6340 1.0336 0.4137 0.063 Uiso 1 1 calc R . .
C14 C 0.7998(11) 1.0708(9) 0.1463(7) 0.037(3) Uani 1 1 d . . .
H14A H 0.8648 1.0647 0.1288 0.055 Uiso 1 1 calc R . .
H14B H 0.7815 1.1286 0.1317 0.055 Uiso 1 1 calc R . .
H14C H 0.7316 1.0063 0.1150 0.055 Uiso 1 1 calc R . .
C15 C 0.2332(10) 0.5520(9) -0.0306(8) 0.037(3) Uani 1 1 d . . .
C49 C 1.0067(10) 1.3269(9) 0.4537(9) 0.042(3) Uani 1 1 d . . .
H49A H 1.0059 1.3748 0.4195 0.063 Uiso 1 1 calc R . .
H49B H 1.0872 1.3361 0.4846 0.063 Uiso 1 1 calc R . .
H49C H 0.9698 1.3415 0.4965 0.063 Uiso 1 1 calc R . .
C7 C 0.1896(9) 0.5699(8) 0.3965(8) 0.030(3) Uani 1 1 d . . .
B18 B 0.5552(9) 0.6735(9) 0.3962(8) 0.023(3) Uani 1 1 d . . .
C13 C 0.8507(10) 0.9416(9) 0.4103(7) 0.033(3) Uani 1 1 d . . .
H13A H 0.7682 0.9000 0.3939 0.049 Uiso 1 1 calc R . .
H13B H 0.8873 0.9703 0.4744 0.049 Uiso 1 1 calc R . .
H13C H 0.8891 0.8977 0.3875 0.049 Uiso 1 1 calc R . .
C51 C 0.6775(10) 0.7097(9) 0.0832(8) 0.032(3) Uani 1 1 d . . .
H51 H 0.6503 0.6472 0.0358 0.038 Uiso 1 1 calc R . .
C52 C 0.7961(10) 0.7675(9) 0.1233(8) 0.038(3) Uani 1 1 d . . .
H52 H 0.8504 0.7427 0.1065 0.045 Uiso 1 1 calc R . .
C53 C 0.1035(11) 0.4867(10) -0.0788(10) 0.055(4) Uani 1 1 d . . .
H53A H 0.0804 0.4871 -0.1396 0.082 Uiso 1 1 calc R . .
H53B H 0.0586 0.5159 -0.0492 0.082 Uiso 1 1 calc R . .
H53C H 0.0885 0.4153 -0.0784 0.082 Uiso 1 1 calc R . .
C54 C 0.9376(13) 1.1334(15) 0.9400(11) 0.068(5) Uani 1 1 d . . .
H54 H 0.8811 1.0889 0.8844 0.082 Uiso 1 1 calc R . .
C56 C 1.1187(14) 1.1773(15) 1.0502(11) 0.068(5) Uani 1 1 d . . .
C55 C 1.0329(13) 1.1129(13) 0.9730(10) 0.061(4) Uani 1 1 d . . .
H55 H 1.0402 1.0525 0.9419 0.073 Uiso 1 1 calc R . .
C57 C 1.236(2) 1.162(2) 1.0902(16) 0.136(10) Uani 1 1 d . . .
H57A H 1.2793 1.1671 1.0502 0.203 Uiso 1 1 calc R . .
H57B H 1.2192 1.0938 1.0980 0.203 Uiso 1 1 calc R . .
H57C H 1.2832 1.2161 1.1471 0.203 Uiso 1 1 calc R . .
C60 C 0.920(2) 1.2150(19) 0.9835(13) 0.091(7) Uani 1 1 d . . .
H60 H 0.8506 1.2269 0.9602 0.109 Uiso 1 1 calc R . .
C58 C 1.0986(19) 1.2651(15) 1.0954(11) 0.083(6) Uani 1 1 d . . .
H58 H 1.1547 1.3125 1.1501 0.100 Uiso 1 1 calc R . .
C59 C 1.001(3) 1.2787(18) 1.0598(15) 0.110(9) Uani 1 1 d . . .
H59 H 0.9895 1.3367 1.0903 0.132 Uiso 1 1 calc R . .
C61 C 0.0402(9) 0.7617(9) 0.3152(8) 0.036(3) Uani 1 1 d . . .
H61A H 0.0407 0.8315 0.3376 0.054 Uiso 1 1 calc R . .
H61B H 0.0256 0.7232 0.3555 0.054 Uiso 1 1 calc R . .
H61C H -0.0213 0.7254 0.2571 0.054 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.204(4) . ?
P1 C19 1.871(10) . ?
P1 C47 1.843(10) . ?
P2 C3 1.811(11) . ?
P2 C11 1.805(11) . ?
P2 C12 1.797(12) . ?
F1 C20 1.349(11) . ?
F2 C37 1.345(12) . ?
F3 C33 1.351(12) . ?
F4 C35 1.337(11) . ?
F5 C16 1.356(11) . ?
F6 C29 1.351(11) . ?
F7 C24 1.357(12) . ?
F8 C36 1.362(11) . ?
F9 C18 1.347(12) . ?
F10 C23 1.358(12) . ?
F11 C30 1.374(11) . ?
F12 C4 1.353(12) . ?
F13 C32 1.357(11) . ?
F14 C2 1.360(11) . ?
F15 C7 1.358(11) . ?
C16 C30 1.394(14) . ?
C16 C4 1.380(15) . ?
C17 H17 0.9500 . ?
C17 C21 1.388(14) . ?
C17 C38 1.409(14) . ?
C18 C33 1.381(14) . ?
C18 C7 1.396(15) . ?
C19 C21 1.472(14) . ?
C19 C25 1.362(14) . ?
C20 C37 1.384(14) . ?
C20 C39 1.413(14) . ?
C21 C41 1.407(14) . ?
C22 C43 1.487(15) . ?
C22 C46 1.397(14) . ?
C22 C47 1.420(15) . ?
C23 C35 1.388(15) . ?
C23 C36 1.373(14) . ?
C24 C28 1.393(14) . ?
C24 C32 1.387(14) . ?
C25 H25 0.9500 . ?
C25 B18 1.650(16) . ?
C26 H26 0.9500 . ?
C26 C41 1.354(14) . ?
C26 C42 1.412(15) . ?
C27 C29 1.403(14) . ?
C27 C30 1.388(14) . ?
C27 B18 1.656(15) . ?
C28 C33 1.401(14) . ?
C28 B18 1.654(15) . ?
C29 C2 1.366(14) . ?
C31 C43 1.409(15) . ?
C31 C9 1.395(15) . ?
C31 C13 1.534(15) . ?
C32 C7 1.368(15) . ?
C34 C40 1.427(14) . ?
C34 C45 1.420(15) . ?
C34 C1 1.520(14) . ?
C35 C37 1.394(14) . ?
C36 C39 1.383(14) . ?
C38 H38 0.9500 . ?
C38 C42 1.390(14) . ?
C39 B18 1.693(15) . ?
C40 C48 1.520(14) . ?
C40 C5 1.395(15) . ?
C41 H41 0.9500 . ?
C42 C61 1.514(14) . ?
C43 C44 1.410(15) . ?
C44 C8 1.403(15) . ?
C44 C14 1.524(15) . ?
C45 C50 1.532(16) . ?
C45 C10 1.407(15) . ?
C46 H46 0.9500 . ?
C46 C52 1.385(15) . ?
C47 C1 1.437(15) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C1 C51 1.372(15) . ?
C2 C4 1.378(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C15 1.377(16) . ?
C6 C8 1.380(16) . ?
C6 C9 1.400(16) . ?
C6 C49 1.509(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C15 1.411(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C53 1.530(16) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.389(16) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.34(2) . ?
C54 C60 1.35(3) . ?
C56 C55 1.36(2) . ?
C56 C57 1.58(3) . ?
C56 C58 1.44(3) . ?
C55 H55 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C59 1.33(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.32(3) . ?
C59 H59 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
C19 P1 P2 102.0(3) . . ?
C47 P1 P2 114.2(4) . . ?
C47 P1 C19 109.6(5) . . ?
C3 P2 P1 105.4(4) . . ?
C11 P2 P1 108.1(4) . . ?
C11 P2 C3 104.1(6) . . ?
C12 P2 P1 122.3(4) . . ?
C12 P2 C3 106.0(6) . . ?
C12 P2 C11 109.4(6) . . ?
F5 C16 C30 120.5(9) . . ?
F5 C16 C4 119.6(9) . . ?
C4 C16 C30 119.9(9) . . ?
C21 C17 H17 119.8 . . ?
C21 C17 C38 120.4(10) . . ?
C38 C17 H17 119.8 . . ?
F9 C18 C33 121.1(9) . . ?
F9 C18 C7 119.8(9) . . ?
C33 C18 C7 119.1(9) . . ?
C21 C19 P1 107.7(7) . . ?
C25 C19 P1 123.8(7) . . ?
C25 C19 C21 127.9(9) . . ?
F1 C20 C37 113.9(9) . . ?
F1 C20 C39 121.9(9) . . ?
C37 C20 C39 124.2(9) . . ?
C17 C21 C19 120.1(9) . . ?
C17 C21 C41 117.8(9) . . ?
C41 C21 C19 122.1(9) . . ?
C46 C22 C43 115.0(9) . . ?
C46 C22 C47 118.0(10) . . ?
C47 C22 C43 126.9(9) . . ?
F10 C23 C35 118.1(9) . . ?
F10 C23 C36 122.0(10) . . ?
C36 C23 C35 119.9(9) . . ?
F7 C24 C28 121.4(9) . . ?
F7 C24 C32 114.5(9) . . ?
C32 C24 C28 124.0(9) . . ?
C19 C25 H25 113.3 . . ?
C19 C25 B18 133.4(9) . . ?
B18 C25 H25 113.3 . . ?
C41 C26 H26 118.7 . . ?
C41 C26 C42 122.6(9) . . ?
C42 C26 H26 118.7 . . ?
C29 C27 B18 122.7(9) . . ?
C30 C27 C29 112.8(9) . . ?
C30 C27 B18 124.4(9) . . ?
C24 C28 C33 112.9(9) . . ?
C24 C28 B18 126.5(9) . . ?
C33 C28 B18 120.5(9) . . ?
F6 C29 C27 120.2(9) . . ?
F6 C29 C2 114.9(9) . . ?
C2 C29 C27 124.7(9) . . ?
F11 C30 C16 115.0(8) . . ?
F11 C30 C27 120.9(9) . . ?
C27 C30 C16 124.1(9) . . ?
C43 C31 C13 119.9(9) . . ?
C9 C31 C43 119.6(10) . . ?
C9 C31 C13 120.4(10) . . ?
F13 C32 C24 120.1(9) . . ?
F13 C32 C7 119.2(9) . . ?
C7 C32 C24 120.6(9) . . ?
F3 C33 C18 115.3(9) . . ?
F3 C33 C28 119.7(9) . . ?
C18 C33 C28 124.9(9) . . ?
C40 C34 C1 119.0(9) . . ?
C45 C34 C40 120.9(9) . . ?
C45 C34 C1 120.1(9) . . ?
F4 C35 C23 121.8(9) . . ?
F4 C35 C37 120.6(9) . . ?
C23 C35 C37 117.4(9) . . ?
F8 C36 C23 114.3(9) . . ?
F8 C36 C39 119.7(8) . . ?
C23 C36 C39 126.0(9) . . ?
F2 C37 C20 121.0(9) . . ?
F2 C37 C35 118.8(9) . . ?
C20 C37 C35 120.2(9) . . ?
C17 C38 H38 119.1 . . ?
C42 C38 C17 121.8(10) . . ?
C42 C38 H38 119.1 . . ?
C20 C39 B18 126.9(8) . . ?
C36 C39 C20 112.1(9) . . ?
C36 C39 B18 120.9(9) . . ?
C34 C40 C48 122.1(9) . . ?
C5 C40 C34 117.0(10) . . ?
C5 C40 C48 120.8(10) . . ?
C21 C41 H41 119.4 . . ?
C26 C41 C21 121.2(10) . . ?
C26 C41 H41 119.4 . . ?
C26 C42 C61 121.5(9) . . ?
C38 C42 C26 116.2(9) . . ?
C38 C42 C61 122.3(10) . . ?
C31 C43 C22 122.2(9) . . ?
C31 C43 C44 118.6(9) . . ?
C44 C43 C22 118.4(9) . . ?
C43 C44 C14 121.1(9) . . ?
C8 C44 C43 119.2(10) . . ?
C8 C44 C14 119.4(10) . . ?
C34 C45 C50 122.1(9) . . ?
C10 C45 C34 118.2(10) . . ?
C10 C45 C50 119.7(10) . . ?
C22 C46 H46 118.5 . . ?
C52 C46 C22 123.0(10) . . ?
C52 C46 H46 118.5 . . ?
C22 C47 P1 133.6(8) . . ?
C22 C47 C1 118.3(9) . . ?
C1 C47 P1 108.1(7) . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C1 C34 121.8(9) . . ?
C51 C1 C34 117.1(9) . . ?
C51 C1 C47 120.9(10) . . ?
F14 C2 C29 121.4(9) . . ?
F14 C2 C4 118.3(9) . . ?
C29 C2 C4 120.3(9) . . ?
P2 C3 H3A 109.5 . . ?
P2 C3 H3B 109.5 . . ?
P2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F12 C4 C16 119.9(9) . . ?
F12 C4 C2 122.0(10) . . ?
C2 C4 C16 118.1(9) . . ?
C40 C5 H5 117.8 . . ?
C15 C5 C40 124.4(11) . . ?
C15 C5 H5 117.8 . . ?
C8 C6 C9 116.5(10) . . ?
C8 C6 C49 122.4(10) . . ?
C9 C6 C49 121.1(10) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C8 H8 118.4 . . ?
C6 C8 C44 123.2(10) . . ?
C6 C8 H8 118.4 . . ?
C31 C9 C6 122.7(11) . . ?
C31 C9 H9 118.7 . . ?
C6 C9 H9 118.7 . . ?
C45 C10 H10 119.0 . . ?
C45 C10 C15 121.9(10) . . ?
C15 C10 H10 119.0 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C44 C14 H14A 109.5 . . ?
C44 C14 H14B 109.5 . . ?
C44 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 C10 117.5(10) . . ?
C5 C15 C53 122.0(12) . . ?
C10 C15 C53 120.5(11) . . ?
C6 C49 H49A 109.5 . . ?
C6 C49 H49B 109.5 . . ?
C6 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F15 C7 C18 119.5(10) . . ?
F15 C7 C32 122.1(10) . . ?
C32 C7 C18 118.4(9) . . ?
C25 B18 C27 112.4(8) . . ?
C25 B18 C28 111.2(8) . . ?
C25 B18 C39 103.9(8) . . ?
C27 B18 C39 105.6(8) . . ?
C28 B18 C27 111.4(9) . . ?
C28 B18 C39 112.1(8) . . ?
C31 C13 H13A 109.5 . . ?
C31 C13 H13B 109.5 . . ?
C31 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C51 H51 119.7 . . ?
C1 C51 C52 120.7(10) . . ?
C52 C51 H51 119.7 . . ?
C46 C52 C51 118.8(10) . . ?
C46 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C15 C53 H53A 109.5 . . ?
C15 C53 H53B 109.5 . . ?
C15 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54 119.0 . . ?
C55 C54 C60 121.9(18) . . ?
C60 C54 H54 119.0 . . ?
C55 C56 C57 124.0(19) . . ?
C55 C56 C58 116.0(16) . . ?
C58 C56 C57 119.9(19) . . ?
C54 C55 C56 121.1(17) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C60 H60 120.8 . . ?
C59 C60 C54 118.3(19) . . ?
C59 C60 H60 120.8 . . ?
C56 C58 H58 120.3 . . ?
C59 C58 C56 119.3(17) . . ?
C59 C58 H58 120.3 . . ?
C60 C59 H59 118.4 . . ?
C58 C59 C60 123(2) . . ?
C58 C59 H59 118.4 . . ?
C42 C61 H61A 109.5 . . ?
C42 C61 H61B 109.5 . . ?
C42 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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
P1 C19 C21 C17 54.2(11) . . . . ?
P1 C19 C21 C41 -125.6(9) . . . . ?
P1 C19 C25 B18 -172.0(8) . . . . ?
P1 C47 C1 C34 8.3(13) . . . . ?
P1 C47 C1 C51 -175.9(9) . . . . ?
P2 P1 C19 C21 68.2(7) . . . . ?
P2 P1 C19 C25 -120.1(8) . . . . ?
P2 P1 C47 C22 24.3(12) . . . . ?
P2 P1 C47 C1 -156.6(6) . . . . ?
F1 C20 C37 F2 4.7(14) . . . . ?
F1 C20 C37 C35 -177.5(9) . . . . ?
F1 C20 C39 C36 174.3(9) . . . . ?
F1 C20 C39 B18 -2.3(16) . . . . ?
F4 C35 C37 F2 -3.1(15) . . . . ?
F4 C35 C37 C20 179.1(9) . . . . ?
F5 C16 C30 F11 -3.4(14) . . . . ?
F5 C16 C30 C27 177.4(9) . . . . ?
F5 C16 C4 F12 1.2(15) . . . . ?
F5 C16 C4 C2 179.9(9) . . . . ?
F6 C29 C2 F14 3.9(14) . . . . ?
F6 C29 C2 C4 -177.3(9) . . . . ?
F7 C24 C28 C33 -178.7(9) . . . . ?
F7 C24 C28 B18 -2.4(15) . . . . ?
F7 C24 C32 F13 -1.1(14) . . . . ?
F7 C24 C32 C7 176.5(9) . . . . ?
F8 C36 C39 C20 -177.3(8) . . . . ?
F8 C36 C39 B18 -0.4(14) . . . . ?
F9 C18 C33 F3 1.9(14) . . . . ?
F9 C18 C33 C28 178.9(9) . . . . ?
F9 C18 C7 F15 -0.7(14) . . . . ?
F9 C18 C7 C32 178.3(9) . . . . ?
F10 C23 C35 F4 1.3(16) . . . . ?
F10 C23 C35 C37 178.0(9) . . . . ?
F10 C23 C36 F8 -0.2(15) . . . . ?
F10 C23 C36 C39 178.7(10) . . . . ?
F13 C32 C7 F15 -1.8(15) . . . . ?
F13 C32 C7 C18 179.2(9) . . . . ?
F14 C2 C4 F12 -0.5(15) . . . . ?
F14 C2 C4 C16 -179.2(9) . . . . ?
C17 C21 C41 C26 0.9(15) . . . . ?
C17 C38 C42 C26 3.5(15) . . . . ?
C17 C38 C42 C61 -177.4(10) . . . . ?
C19 P1 P2 C3 -74.3(5) . . . . ?
C19 P1 P2 C11 174.8(6) . . . . ?
C19 P1 P2 C12 46.5(6) . . . . ?
C19 P1 C47 C22 -89.4(11) . . . . ?
C19 P1 C47 C1 89.7(8) . . . . ?
C19 C21 C41 C26 -179.4(9) . . . . ?
C19 C25 B18 C27 -111.8(12) . . . . ?
C19 C25 B18 C28 13.8(15) . . . . ?
C19 C25 B18 C39 134.5(11) . . . . ?
C20 C39 B18 C25 -124.0(10) . . . . ?
C20 C39 B18 C27 117.5(11) . . . . ?
C20 C39 B18 C28 -3.9(14) . . . . ?
C21 C17 C38 C42 -2.6(16) . . . . ?
C21 C19 C25 B18 -1.9(17) . . . . ?
C22 C43 C44 C8 -174.0(9) . . . . ?
C22 C43 C44 C14 0.0(15) . . . . ?
C22 C46 C52 C51 2.3(19) . . . . ?
C22 C47 C1 C34 -172.4(10) . . . . ?
C22 C47 C1 C51 3.3(16) . . . . ?
C23 C35 C37 F2 -179.8(9) . . . . ?
C23 C35 C37 C20 2.3(15) . . . . ?
C23 C36 C39 C20 3.9(15) . . . . ?
C23 C36 C39 B18 -179.2(10) . . . . ?
C24 C28 C33 F3 -179.6(8) . . . . ?
C24 C28 C33 C18 3.5(15) . . . . ?
C24 C28 B18 C25 -120.4(10) . . . . ?
C24 C28 B18 C27 5.7(14) . . . . ?
C24 C28 B18 C39 123.8(10) . . . . ?
C24 C32 C7 F15 -179.4(9) . . . . ?
C24 C32 C7 C18 1.6(15) . . . . ?
C25 C19 C21 C17 -117.2(12) . . . . ?
C25 C19 C21 C41 63.1(14) . . . . ?
C27 C29 C2 F14 179.6(9) . . . . ?
C27 C29 C2 C4 -1.7(16) . . . . ?
C28 C24 C32 F13 -177.6(9) . . . . ?
C28 C24 C32 C7 0.0(16) . . . . ?
C29 C27 C30 F11 -176.2(9) . . . . ?
C29 C27 C30 C16 3.0(14) . . . . ?
C29 C27 B18 C25 -149.9(9) . . . . ?
C29 C27 B18 C28 84.7(11) . . . . ?
C29 C27 B18 C39 -37.2(13) . . . . ?
C29 C2 C4 F12 -179.3(9) . . . . ?
C29 C2 C4 C16 2.0(15) . . . . ?
C30 C16 C4 F12 -178.6(9) . . . . ?
C30 C16 C4 C2 0.1(15) . . . . ?
C30 C27 C29 F6 174.6(8) . . . . ?
C30 C27 C29 C2 -0.8(15) . . . . ?
C30 C27 B18 C25 33.5(13) . . . . ?
C30 C27 B18 C28 -92.0(12) . . . . ?
C30 C27 B18 C39 146.1(9) . . . . ?
C31 C43 C44 C8 -4.1(14) . . . . ?
C31 C43 C44 C14 169.9(10) . . . . ?
C32 C24 C28 C33 -2.4(14) . . . . ?
C32 C24 C28 B18 173.9(10) . . . . ?
C33 C18 C7 F15 -179.7(9) . . . . ?
C33 C18 C7 C32 -0.6(15) . . . . ?
C33 C28 B18 C25 55.6(12) . . . . ?
C33 C28 B18 C27 -178.2(9) . . . . ?
C33 C28 B18 C39 -60.1(12) . . . . ?
C34 C40 C5 C15 4.0(15) . . . . ?
C34 C45 C10 C15 -0.2(16) . . . . ?
C34 C1 C51 C52 177.6(11) . . . . ?
C35 C23 C36 F8 179.0(9) . . . . ?
C35 C23 C36 C39 -2.1(17) . . . . ?
C36 C23 C35 F4 -178.0(10) . . . . ?
C36 C23 C35 C37 -1.2(16) . . . . ?
C36 C39 B18 C25 59.6(11) . . . . ?
C36 C39 B18 C27 -58.9(12) . . . . ?
C36 C39 B18 C28 179.7(9) . . . . ?
C37 C20 C39 C36 -2.6(15) . . . . ?
C37 C20 C39 B18 -179.3(10) . . . . ?
C38 C17 C21 C19 -179.4(9) . . . . ?
C38 C17 C21 C41 0.4(15) . . . . ?
C39 C20 C37 F2 -178.1(9) . . . . ?
C39 C20 C37 C35 -0.3(16) . . . . ?
C40 C34 C45 C50 -177.1(9) . . . . ?
C40 C34 C45 C10 3.6(15) . . . . ?
C40 C34 C1 C47 -108.5(11) . . . . ?
C40 C34 C1 C51 75.6(13) . . . . ?
C40 C5 C15 C10 -0.8(16) . . . . ?
C40 C5 C15 C53 179.6(10) . . . . ?
C41 C26 C42 C38 -2.2(15) . . . . ?
C41 C26 C42 C61 178.6(10) . . . . ?
C42 C26 C41 C21 0.1(16) . . . . ?
C43 C22 C46 C52 -173.0(11) . . . . ?
C43 C22 C47 P1 -11.2(18) . . . . ?
C43 C22 C47 C1 169.8(10) . . . . ?
C43 C31 C9 C6 2.1(16) . . . . ?
C43 C44 C8 C6 1.7(15) . . . . ?
C45 C34 C40 C48 170.8(9) . . . . ?
C45 C34 C40 C5 -5.4(14) . . . . ?
C45 C34 C1 C47 75.1(13) . . . . ?
C45 C34 C1 C51 -100.8(12) . . . . ?
C45 C10 C15 C5 -1.2(16) . . . . ?
C45 C10 C15 C53 178.4(11) . . . . ?
C46 C22 C43 C31 -88.3(13) . . . . ?
C46 C22 C43 C44 81.2(13) . . . . ?
C46 C22 C47 P1 173.7(9) . . . . ?
C46 C22 C47 C1 -5.3(15) . . . . ?
C47 P1 P2 C3 167.6(6) . . . . ?
C47 P1 P2 C11 56.8(6) . . . . ?
C47 P1 P2 C12 -71.5(7) . . . . ?
C47 P1 C19 C21 -170.4(6) . . . . ?
C47 P1 C19 C25 1.3(10) . . . . ?
C47 C22 C43 C31 96.5(13) . . . . ?
C47 C22 C43 C44 -94.0(13) . . . . ?
C47 C22 C46 C52 2.7(17) . . . . ?
C47 C1 C51 C52 1.6(17) . . . . ?
C48 C40 C5 C15 -172.2(10) . . . . ?
C1 C34 C40 C48 -5.6(14) . . . . ?
C1 C34 C40 C5 178.2(9) . . . . ?
C1 C34 C45 C50 -0.7(15) . . . . ?
C1 C34 C45 C10 180.0(9) . . . . ?
C1 C51 C52 C46 -4.4(19) . . . . ?
C4 C16 C30 F11 176.4(9) . . . . ?
C4 C16 C30 C27 -2.8(16) . . . . ?
C50 C45 C10 C15 -179.6(10) . . . . ?
C8 C6 C9 C31 -4.4(16) . . . . ?
C9 C31 C43 C22 171.8(9) . . . . ?
C9 C31 C43 C44 2.2(15) . . . . ?
C9 C6 C8 C44 2.5(15) . . . . ?
C14 C44 C8 C6 -172.3(10) . . . . ?
C49 C6 C8 C44 -179.8(10) . . . . ?
C49 C6 C9 C31 177.9(10) . . . . ?
C7 C18 C33 F3 -179.2(9) . . . . ?
C7 C18 C33 C28 -2.1(16) . . . . ?
B18 C27 C29 F6 -2.4(14) . . . . ?
B18 C27 C29 C2 -177.8(10) . . . . ?
B18 C27 C30 F11 0.8(15) . . . . ?
B18 C27 C30 C16 179.9(10) . . . . ?
B18 C28 C33 F3 3.8(14) . . . . ?
B18 C28 C33 C18 -173.1(9) . . . . ?
C13 C31 C43 C22 -5.5(15) . . . . ?
C13 C31 C43 C44 -175.0(9) . . . . ?
C13 C31 C9 C6 179.3(10) . . . . ?
C54 C60 C59 C58 -1(4) . . . . ?
C56 C58 C59 C60 0(3) . . . . ?
C55 C54 C60 C59 2(3) . . . . ?
C55 C56 C58 C59 -1(3) . . . . ?
C57 C56 C55 C54 -176.2(17) . . . . ?
C57 C56 C58 C59 178(2) . . . . ?
C60 C54 C55 C56 -3(3) . . . . ?
C58 C56 C55 C54 3(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_1
_database_code_depnum_ccdc_archive 'CCDC 2244027'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_audit_creation_date             2023-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H43 B F15 N P2 Si'
_chemical_formula_sum            'C42 H43 B F15 N P2 Si'
_chemical_formula_weight         947.61
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   11.5413(19)
_cell_length_b                   11.8581(19)
_cell_length_c                   17.844(2)
_cell_angle_alpha                89.525(7)
_cell_angle_beta                 72.331(6)
_cell_angle_gamma                69.494(8)
_cell_volume                     2166.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6311
_cell_measurement_temperature    186.82
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.205
_diffrn_ambient_temperature      186.82
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                5112
_reflns_number_total             7620
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.027
_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)+(0.0949P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1884
_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.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C53(H53A,H53B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C35(H35), C40(H40), C41(H41), C45(H45), C47(H47)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.72550(9) 0.14259(9) 0.19451(5) 0.0221(3) Uani 1 1 d . . . . .
P2 P 0.74840(11) -0.12020(9) 0.25945(6) 0.0274(3) Uani 1 1 d . . . . .
Si3 Si 0.65788(11) 0.24888(10) 0.38679(6) 0.0281(3) Uani 1 1 d . . . . .
F1 F 0.3179(2) 0.26595(18) 0.41552(11) 0.0240(5) Uani 1 1 d . . . . .
F2 F 0.4062(2) 0.49881(19) 0.25304(12) 0.0311(5) Uani 1 1 d . . . . .
F3 F 0.3946(2) 0.09894(18) 0.13476(12) 0.0283(5) Uani 1 1 d . . . . .
F4 F 0.2548(2) 0.1124(2) 0.51185(11) 0.0326(6) Uani 1 1 d . . . . .
F5 F 0.1500(2) 0.1327(2) 0.23531(12) 0.0322(6) Uani 1 1 d . . . . .
F6 F 0.1419(2) -0.0353(2) 0.47320(13) 0.0371(6) Uani 1 1 d . . . . .
F7 F 0.1151(2) 0.5138(2) 0.19767(12) 0.0370(6) Uani 1 1 d . . . . .
F8 F 0.0942(2) -0.0226(2) 0.33172(13) 0.0376(6) Uani 1 1 d . . . . .
F9 F 0.0248(2) 0.41013(19) 0.36877(13) 0.0341(6) Uani 1 1 d . . . . .
F10 F -0.0819(2) 0.6182(2) 0.46045(13) 0.0392(6) Uani 1 1 d . . . . .
F11 F 0.3618(2) 0.1044(2) -0.00758(12) 0.0397(6) Uani 1 1 d . . . . .
F12 F 0.2001(3) 0.3070(2) -0.04575(12) 0.0416(6) Uani 1 1 d . . . . .
F13 F 0.0750(2) 0.5115(2) 0.06127(13) 0.0427(6) Uani 1 1 d . . . . .
F14 F 0.2978(2) 0.7053(2) 0.34646(13) 0.0429(6) Uani 1 1 d . . . . .
F15 F 0.0514(3) 0.7703(2) 0.45144(14) 0.0473(7) Uani 1 1 d . . . . .
C16 C 0.2643(3) 0.1949(3) 0.3900(2) 0.0204(8) Uani 1 1 d . . . . .
C17 C 0.5651(4) 0.2208(3) 0.1822(2) 0.0206(8) Uani 1 1 d . . . . .
C18 C 0.2446(3) 0.2056(3) 0.31626(19) 0.0189(8) Uani 1 1 d . . . . .
C19 C 0.4537(3) 0.2509(3) 0.24357(19) 0.0188(8) Uani 1 1 d . . . . .
H19 H 0.470750 0.239971 0.292494 0.023 Uiso 1 1 calc R U . . .
N20 N 0.8030(3) 0.2404(3) 0.17081(18) 0.0279(8) Uani 1 1 d . . . . .
C21 C 0.1744(4) 0.0417(3) 0.4228(2) 0.0267(9) Uani 1 1 d . . . . .
C22 C 0.2597(3) 0.3050(3) 0.1750(2) 0.0218(8) Uani 1 1 d . . . . .
C23 C 0.2316(4) 0.1160(3) 0.4414(2) 0.0231(9) Uani 1 1 d . . . . .
C24 C 0.2263(3) 0.4372(3) 0.30949(19) 0.0189(8) Uani 1 1 d . . . . .
C25 C 0.1838(3) 0.1305(3) 0.3019(2) 0.0223(8) Uani 1 1 d . . . . .
C26 C 0.2856(4) 0.5209(3) 0.3061(2) 0.0231(9) Uani 1 1 d . . . . .
C27 C 0.1803(4) 0.4065(3) 0.1504(2) 0.0257(9) Uani 1 1 d . . . . .
C28 C 0.5783(4) 0.2345(3) 0.0978(2) 0.0210(8) Uani 1 1 d . . . . .
C29 C 0.1005(4) 0.4774(3) 0.3624(2) 0.0239(9) Uani 1 1 d . . . . .
C30 C 0.3172(4) 0.2052(3) 0.1181(2) 0.0221(8) Uani 1 1 d . . . . .
C31 C 0.3008(4) 0.2041(3) 0.0451(2) 0.0271(9) Uani 1 1 d . . . . .
C32 C 0.0411(4) 0.5868(3) 0.4103(2) 0.0258(9) Uani 1 1 d . . . . .
C33 C 0.1080(4) 0.6634(3) 0.4052(2) 0.0290(10) Uani 1 1 d . . . . .
C34 C 0.6877(4) 0.1307(3) 0.3028(2) 0.0238(9) Uani 1 1 d . . . . .
C35 C 0.5103(4) 0.3434(4) 0.0727(2) 0.0284(9) Uani 1 1 d . . . . .
H35 H 0.458086 0.412413 0.110406 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2313(4) 0.6309(3) 0.3525(2) 0.0271(9) Uani 1 1 d . . . . .
C37 C 0.1502(4) 0.0493(3) 0.3521(2) 0.0242(9) Uani 1 1 d . . . . .
C38 C 0.2189(4) 0.3066(4) 0.0254(2) 0.0286(9) Uani 1 1 d . . . . .
B39 B 0.2962(4) 0.3015(4) 0.2569(2) 0.0206(9) Uani 1 1 d . . . . .
C40 C 0.6677(4) 0.1472(4) -0.0397(2) 0.0338(10) Uani 1 1 d . . . . .
H40 H 0.722547 0.079232 -0.077705 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7046(4) 0.0177(4) 0.3223(2) 0.0296(10) Uani 1 1 d . . . . .
H41 H 0.691832 0.008662 0.376880 0.036 Uiso 1 1 calc R U . . .
C42 C 0.5435(5) 0.4041(4) 0.3856(2) 0.0397(11) Uani 1 1 d . . . . .
H42A H 0.575901 0.434474 0.335287 0.060 Uiso 1 1 calc R U . . .
H42B H 0.537359 0.457663 0.429377 0.060 Uiso 1 1 calc R U . . .
H42C H 0.457015 0.402265 0.391550 0.060 Uiso 1 1 calc R U . . .
C43 C 0.5983(4) 0.2532(4) -0.0640(2) 0.0346(10) Uani 1 1 d . . . . .
C44 C 0.1565(4) 0.4092(4) 0.0786(2) 0.0299(10) Uani 1 1 d . . . . .
C45 C 0.6587(4) 0.1383(4) 0.0390(2) 0.0278(9) Uani 1 1 d . . . . .
H45 H 0.708786 0.064340 0.053520 0.033 Uiso 1 1 calc R U . . .
C46 C 0.9049(4) -0.1692(4) 0.1826(2) 0.0369(11) Uani 1 1 d . . . . .
H46A H 0.924977 -0.252415 0.159856 0.044 Uiso 1 1 calc R U . . .
H46B H 0.898630 -0.115895 0.139827 0.044 Uiso 1 1 calc R U . . .
C47 C 0.5181(4) 0.3519(4) -0.0056(2) 0.0312(10) Uani 1 1 d . . . . .
H47 H 0.468482 0.425693 -0.020582 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5843(4) 0.1987(4) 0.4836(2) 0.0394(11) Uani 1 1 d . . . . .
H48A H 0.498506 0.197748 0.486471 0.059 Uiso 1 1 calc R U . . .
H48B H 0.574347 0.254948 0.527098 0.059 Uiso 1 1 calc R U . . .
H48C H 0.641530 0.117132 0.488021 0.059 Uiso 1 1 calc R U . . .
C49 C 0.7415(4) 0.3724(4) 0.1839(3) 0.0396(11) Uani 1 1 d . . . . .
H49A H 0.771671 0.402101 0.223363 0.048 Uiso 1 1 calc R U . . .
H49B H 0.645917 0.394332 0.207168 0.048 Uiso 1 1 calc R U . . .
C50 C 0.9456(4) 0.1896(4) 0.1365(3) 0.0405(11) Uani 1 1 d . . . . .
H50A H 0.980047 0.115912 0.161619 0.049 Uiso 1 1 calc R U . . .
H50B H 0.981561 0.249096 0.148715 0.049 Uiso 1 1 calc R U . . .
C51 C 0.6254(4) -0.1130(4) 0.2163(2) 0.0332(10) Uani 1 1 d . . . . .
H51A H 0.614605 -0.045203 0.183097 0.040 Uiso 1 1 calc R U . . .
H51B H 0.654372 -0.188908 0.181571 0.040 Uiso 1 1 calc R U . . .
C52 C 0.8197(4) 0.2514(4) 0.3802(3) 0.0453(12) Uani 1 1 d . . . . .
H52A H 0.876291 0.170907 0.386819 0.068 Uiso 1 1 calc R U . . .
H52B H 0.809819 0.310661 0.421855 0.068 Uiso 1 1 calc R U . . .
H52C H 0.859009 0.274085 0.328310 0.068 Uiso 1 1 calc R U . . .
C53 C 0.7534(5) -0.2333(4) 0.3275(2) 0.0414(11) Uani 1 1 d . . . . .
H53A H 0.824192 -0.240529 0.349757 0.050 Uiso 1 1 calc R U . . .
H53B H 0.670045 -0.204570 0.371846 0.050 Uiso 1 1 calc R U . . .
C54 C 0.4953(4) -0.0951(4) 0.2777(3) 0.0513(13) Uani 1 1 d . . . . .
H54A H 0.428163 -0.078834 0.251878 0.077 Uiso 1 1 calc R U . . .
H54B H 0.471781 -0.026396 0.316664 0.077 Uiso 1 1 calc R U . . .
H54C H 0.501425 -0.168503 0.304459 0.077 Uiso 1 1 calc R U . . .
C55 C 0.7673(5) 0.4369(4) 0.1126(3) 0.0549(14) Uani 1 1 d . . . . .
H55A H 0.739758 0.407330 0.072406 0.082 Uiso 1 1 calc R U . . .
H55B H 0.860855 0.422040 0.091513 0.082 Uiso 1 1 calc R U . . .
H55C H 0.718153 0.524082 0.127003 0.082 Uiso 1 1 calc R U . . .
C56 C 0.6045(6) 0.2643(5) -0.1492(2) 0.0577(15) Uani 1 1 d . . . . .
H56A H 0.681576 0.198710 -0.183256 0.087 Uiso 1 1 calc R U . . .
H56B H 0.610458 0.342557 -0.163487 0.087 Uiso 1 1 calc R U . . .
H56C H 0.525605 0.258917 -0.156252 0.087 Uiso 1 1 calc R U . . .
C57 C 0.7751(5) -0.3599(4) 0.2925(3) 0.0545(14) Uani 1 1 d . . . . .
H57A H 0.857017 -0.389460 0.248206 0.082 Uiso 1 1 calc R U . . .
H57B H 0.702357 -0.355392 0.273752 0.082 Uiso 1 1 calc R U . . .
H57C H 0.779946 -0.415529 0.333381 0.082 Uiso 1 1 calc R U . . .
C58 C 0.9923(5) 0.1573(5) 0.0476(3) 0.0631(16) Uani 1 1 d . . . . .
H58A H 0.970780 0.231593 0.021693 0.095 Uiso 1 1 calc R U . . .
H58B H 0.949112 0.105806 0.034588 0.095 Uiso 1 1 calc R U . . .
H58C H 1.087050 0.113698 0.029005 0.095 Uiso 1 1 calc R U . . .
C1 C 1.0179(5) -0.1686(5) 0.2099(3) 0.0646(15) Uani 1 1 d . . . . .
H1A H 1.099540 -0.199646 0.165475 0.097 Uiso 1 1 calc R U . . .
H1B H 1.024309 -0.220152 0.252790 0.097 Uiso 1 1 calc R U . . .
H1C H 1.002225 -0.085620 0.228924 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C17 1.837(4) . ?
P1 N20 1.677(3) . ?
P1 C34 1.864(4) . ?
P2 C41 1.816(4) . ?
P2 C46 1.805(4) . ?
P2 C51 1.786(4) . ?
P2 C53 1.799(4) . ?
Si3 C34 1.926(4) . ?
Si3 C42 1.856(4) . ?
Si3 C48 1.873(4) . ?
Si3 C52 1.847(5) . ?
F1 C16 1.358(4) . ?
F2 C26 1.360(4) . ?
F3 C30 1.357(4) . ?
F4 C23 1.359(4) . ?
F5 C25 1.355(4) . ?
F6 C21 1.344(4) . ?
F7 C27 1.363(4) . ?
F8 C37 1.347(4) . ?
F9 C29 1.356(4) . ?
F10 C32 1.348(4) . ?
F11 C31 1.346(4) . ?
F12 C38 1.352(4) . ?
F13 C44 1.351(4) . ?
F14 C36 1.342(4) . ?
F15 C33 1.350(4) . ?
C16 C18 1.400(5) . ?
C16 C23 1.371(5) . ?
C17 C19 1.345(5) . ?
C17 C28 1.481(5) . ?
C18 C25 1.380(5) . ?
C18 B39 1.686(5) . ?
C19 H19 0.9500 . ?
C19 B39 1.643(5) . ?
N20 C49 1.461(5) . ?
N20 C50 1.465(5) . ?
C21 C23 1.367(5) . ?
C21 C37 1.369(5) . ?
C22 C27 1.394(5) . ?
C22 C30 1.391(5) . ?
C22 B39 1.635(6) . ?
C24 C26 1.381(5) . ?
C24 C29 1.385(5) . ?
C24 B39 1.667(5) . ?
C25 C37 1.384(5) . ?
C26 C36 1.382(5) . ?
C27 C44 1.388(5) . ?
C28 C35 1.407(5) . ?
C28 C45 1.397(5) . ?
C29 C32 1.386(5) . ?
C30 C31 1.373(5) . ?
C31 C38 1.372(5) . ?
C32 C33 1.371(6) . ?
C33 C36 1.366(5) . ?
C34 C41 1.343(5) . ?
C35 H35 0.9500 . ?
C35 C47 1.378(5) . ?
C38 C44 1.374(5) . ?
C40 H40 0.9500 . ?
C40 C43 1.380(6) . ?
C40 C45 1.381(5) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C47 1.410(6) . ?
C43 C56 1.508(6) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C1 1.526(7) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C55 1.485(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C58 1.518(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C54 1.511(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C57 1.537(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
C17 P1 C34 104.20(16) . . ?
N20 P1 C17 104.58(16) . . ?
N20 P1 C34 108.52(17) . . ?
C46 P2 C41 116.5(2) . . ?
C51 P2 C41 111.9(2) . . ?
C51 P2 C46 108.9(2) . . ?
C51 P2 C53 107.9(2) . . ?
C53 P2 C41 103.30(18) . . ?
C53 P2 C46 107.8(2) . . ?
C42 Si3 C34 115.84(18) . . ?
C42 Si3 C48 105.76(19) . . ?
C48 Si3 C34 108.56(18) . . ?
C52 Si3 C34 106.26(19) . . ?
C52 Si3 C42 110.2(2) . . ?
C52 Si3 C48 110.2(2) . . ?
F1 C16 C18 120.3(3) . . ?
F1 C16 C23 115.3(3) . . ?
C23 C16 C18 124.4(3) . . ?
C19 C17 P1 121.8(3) . . ?
C19 C17 C28 127.2(3) . . ?
C28 C17 P1 110.8(2) . . ?
C16 C18 B39 119.5(3) . . ?
C25 C18 C16 112.2(3) . . ?
C25 C18 B39 128.2(3) . . ?
C17 C19 H19 111.4 . . ?
C17 C19 B39 137.3(3) . . ?
B39 C19 H19 111.4 . . ?
C49 N20 P1 125.9(3) . . ?
C49 N20 C50 116.7(3) . . ?
C50 N20 P1 117.4(3) . . ?
F6 C21 C23 120.6(3) . . ?
F6 C21 C37 121.4(4) . . ?
C23 C21 C37 118.0(3) . . ?
C27 C22 B39 125.8(3) . . ?
C30 C22 C27 112.4(3) . . ?
C30 C22 B39 121.5(3) . . ?
F4 C23 C16 120.0(3) . . ?
F4 C23 C21 119.5(3) . . ?
C21 C23 C16 120.5(3) . . ?
C26 C24 C29 112.7(3) . . ?
C26 C24 B39 124.7(3) . . ?
C29 C24 B39 122.6(3) . . ?
F5 C25 C18 121.0(3) . . ?
F5 C25 C37 114.2(3) . . ?
C18 C25 C37 124.8(3) . . ?
F2 C26 C24 120.0(3) . . ?
F2 C26 C36 114.8(3) . . ?
C24 C26 C36 125.2(3) . . ?
F7 C27 C22 121.6(3) . . ?
F7 C27 C44 113.5(3) . . ?
C44 C27 C22 124.9(3) . . ?
C35 C28 C17 122.2(3) . . ?
C45 C28 C17 121.1(3) . . ?
C45 C28 C35 116.7(3) . . ?
F9 C29 C24 120.3(3) . . ?
F9 C29 C32 115.2(3) . . ?
C24 C29 C32 124.5(4) . . ?
F3 C30 C22 118.9(3) . . ?
F3 C30 C31 116.1(3) . . ?
C31 C30 C22 125.1(4) . . ?
F11 C31 C30 121.6(4) . . ?
F11 C31 C38 118.9(3) . . ?
C38 C31 C30 119.4(3) . . ?
F10 C32 C29 120.4(3) . . ?
F10 C32 C33 120.3(3) . . ?
C33 C32 C29 119.3(3) . . ?
F15 C33 C32 120.0(3) . . ?
F15 C33 C36 120.7(4) . . ?
C36 C33 C32 119.3(3) . . ?
P1 C34 Si3 129.2(2) . . ?
C41 C34 P1 114.0(3) . . ?
C41 C34 Si3 115.8(3) . . ?
C28 C35 H35 119.4 . . ?
C47 C35 C28 121.2(4) . . ?
C47 C35 H35 119.4 . . ?
F14 C36 C26 121.0(3) . . ?
F14 C36 C33 120.0(3) . . ?
C33 C36 C26 119.0(4) . . ?
F8 C37 C21 119.7(3) . . ?
F8 C37 C25 120.4(3) . . ?
C21 C37 C25 119.9(3) . . ?
F12 C38 C31 120.4(3) . . ?
F12 C38 C44 120.2(4) . . ?
C31 C38 C44 119.5(3) . . ?
C19 B39 C18 103.1(3) . . ?
C19 B39 C24 109.0(3) . . ?
C22 B39 C18 112.2(3) . . ?
C22 B39 C19 114.1(3) . . ?
C22 B39 C24 111.5(3) . . ?
C24 B39 C18 106.4(3) . . ?
C43 C40 H40 119.4 . . ?
C43 C40 C45 121.2(4) . . ?
C45 C40 H40 119.4 . . ?
P2 C41 H41 115.4 . . ?
C34 C41 P2 129.3(3) . . ?
C34 C41 H41 115.4 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 C47 117.6(3) . . ?
C40 C43 C56 122.1(4) . . ?
C47 C43 C56 120.3(4) . . ?
F13 C44 C27 120.3(3) . . ?
F13 C44 C38 121.0(3) . . ?
C38 C44 C27 118.7(4) . . ?
C28 C45 H45 119.0 . . ?
C40 C45 C28 122.1(4) . . ?
C40 C45 H45 119.0 . . ?
P2 C46 H46A 108.6 . . ?
P2 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C1 C46 P2 114.5(3) . . ?
C1 C46 H46A 108.6 . . ?
C1 C46 H46B 108.6 . . ?
C35 C47 C43 121.3(4) . . ?
C35 C47 H47 119.4 . . ?
C43 C47 H47 119.4 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N20 C49 H49A 108.3 . . ?
N20 C49 H49B 108.3 . . ?
N20 C49 C55 115.8(4) . . ?
H49A C49 H49B 107.4 . . ?
C55 C49 H49A 108.3 . . ?
C55 C49 H49B 108.3 . . ?
N20 C50 H50A 109.0 . . ?
N20 C50 H50B 109.0 . . ?
N20 C50 C58 113.1(4) . . ?
H50A C50 H50B 107.8 . . ?
C58 C50 H50A 109.0 . . ?
C58 C50 H50B 109.0 . . ?
P2 C51 H51A 109.1 . . ?
P2 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C54 C51 P2 112.6(3) . . ?
C54 C51 H51A 109.1 . . ?
C54 C51 H51B 109.1 . . ?
Si3 C52 H52A 109.5 . . ?
Si3 C52 H52B 109.5 . . ?
Si3 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P2 C53 H53A 108.4 . . ?
P2 C53 H53B 108.4 . . ?
H53A C53 H53B 107.4 . . ?
C57 C53 P2 115.6(3) . . ?
C57 C53 H53A 108.4 . . ?
C57 C53 H53B 108.4 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C56 H56A 109.5 . . ?
C43 C56 H56B 109.5 . . ?
C43 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C58 H58A 109.5 . . ?
C50 C58 H58B 109.5 . . ?
C50 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C46 C1 H1A 109.5 . . ?
C46 C1 H1B 109.5 . . ?
C46 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
P1 C17 C19 B39 -169.6(3) . . . . ?
P1 C17 C28 C35 -135.7(3) . . . . ?
P1 C17 C28 C45 44.9(4) . . . . ?
P1 N20 C49 C55 -124.1(4) . . . . ?
P1 N20 C50 C58 85.5(4) . . . . ?
P1 C34 C41 P2 -4.2(5) . . . . ?
Si3 C34 C41 P2 -174.2(2) . . . . ?
F1 C16 C18 C25 -177.2(3) . . . . ?
F1 C16 C18 B39 3.7(5) . . . . ?
F1 C16 C23 F4 -0.6(5) . . . . ?
F1 C16 C23 C21 178.6(3) . . . . ?
F2 C26 C36 F14 -2.8(5) . . . . ?
F2 C26 C36 C33 177.2(3) . . . . ?
F3 C30 C31 F11 -2.2(5) . . . . ?
F3 C30 C31 C38 176.9(3) . . . . ?
F5 C25 C37 F8 2.7(5) . . . . ?
F5 C25 C37 C21 -177.5(3) . . . . ?
F6 C21 C23 F4 -0.5(5) . . . . ?
F6 C21 C23 C16 -179.8(3) . . . . ?
F6 C21 C37 F8 -0.8(5) . . . . ?
F6 C21 C37 C25 179.4(3) . . . . ?
F7 C27 C44 F13 -0.2(5) . . . . ?
F7 C27 C44 C38 178.8(3) . . . . ?
F9 C29 C32 F10 2.0(5) . . . . ?
F9 C29 C32 C33 -177.0(3) . . . . ?
F10 C32 C33 F15 1.0(6) . . . . ?
F10 C32 C33 C36 -178.4(3) . . . . ?
F11 C31 C38 F12 0.1(6) . . . . ?
F11 C31 C38 C44 -179.7(3) . . . . ?
F12 C38 C44 F13 0.4(6) . . . . ?
F12 C38 C44 C27 -178.6(4) . . . . ?
F15 C33 C36 F14 0.2(6) . . . . ?
F15 C33 C36 C26 -179.8(3) . . . . ?
C16 C18 C25 F5 176.5(3) . . . . ?
C16 C18 C25 C37 -2.6(5) . . . . ?
C16 C18 B39 C19 58.8(4) . . . . ?
C16 C18 B39 C22 -178.0(3) . . . . ?
C16 C18 B39 C24 -55.8(4) . . . . ?
C17 P1 N20 C49 32.3(4) . . . . ?
C17 P1 N20 C50 -150.1(3) . . . . ?
C17 P1 C34 Si3 -82.9(3) . . . . ?
C17 P1 C34 C41 108.8(3) . . . . ?
C17 C19 B39 C18 129.9(4) . . . . ?
C17 C19 B39 C22 8.0(6) . . . . ?
C17 C19 B39 C24 -117.3(4) . . . . ?
C17 C28 C35 C47 -176.1(4) . . . . ?
C17 C28 C45 C40 176.9(4) . . . . ?
C18 C16 C23 F4 -180.0(3) . . . . ?
C18 C16 C23 C21 -0.8(6) . . . . ?
C18 C25 C37 F8 -178.2(3) . . . . ?
C18 C25 C37 C21 1.6(6) . . . . ?
C19 C17 C28 C35 49.1(6) . . . . ?
C19 C17 C28 C45 -130.3(4) . . . . ?
N20 P1 C17 C19 -116.8(3) . . . . ?
N20 P1 C17 C28 67.7(3) . . . . ?
N20 P1 C34 Si3 28.1(3) . . . . ?
N20 P1 C34 C41 -140.2(3) . . . . ?
C22 C27 C44 F13 178.2(4) . . . . ?
C22 C27 C44 C38 -2.8(6) . . . . ?
C22 C30 C31 F11 178.7(3) . . . . ?
C22 C30 C31 C38 -2.1(6) . . . . ?
C23 C16 C18 C25 2.2(5) . . . . ?
C23 C16 C18 B39 -177.0(3) . . . . ?
C23 C21 C37 F8 179.9(3) . . . . ?
C23 C21 C37 C25 0.1(5) . . . . ?
C24 C26 C36 F14 178.3(3) . . . . ?
C24 C26 C36 C33 -1.7(6) . . . . ?
C24 C29 C32 F10 -179.7(3) . . . . ?
C24 C29 C32 C33 1.3(6) . . . . ?
C25 C18 B39 C19 -120.2(4) . . . . ?
C25 C18 B39 C22 3.1(5) . . . . ?
C25 C18 B39 C24 125.2(4) . . . . ?
C26 C24 C29 F9 175.1(3) . . . . ?
C26 C24 C29 C32 -3.1(5) . . . . ?
C26 C24 B39 C18 143.0(3) . . . . ?
C26 C24 B39 C19 32.4(5) . . . . ?
C26 C24 B39 C22 -94.4(4) . . . . ?
C27 C22 C30 F3 -178.3(3) . . . . ?
C27 C22 C30 C31 0.7(6) . . . . ?
C27 C22 B39 C18 118.9(4) . . . . ?
C27 C22 B39 C19 -124.3(4) . . . . ?
C27 C22 B39 C24 -0.3(5) . . . . ?
C28 C17 C19 B39 5.1(7) . . . . ?
C28 C35 C47 C43 -2.4(6) . . . . ?
C29 C24 C26 F2 -175.5(3) . . . . ?
C29 C24 C26 C36 3.3(5) . . . . ?
C29 C24 B39 C18 -36.6(4) . . . . ?
C29 C24 B39 C19 -147.1(3) . . . . ?
C29 C24 B39 C22 86.0(4) . . . . ?
C29 C32 C33 F15 -180.0(3) . . . . ?
C29 C32 C33 C36 0.7(6) . . . . ?
C30 C22 C27 F7 -179.9(3) . . . . ?
C30 C22 C27 C44 1.8(6) . . . . ?
C30 C22 B39 C18 -67.2(4) . . . . ?
C30 C22 B39 C19 49.6(5) . . . . ?
C30 C22 B39 C24 173.6(3) . . . . ?
C30 C31 C38 F12 -179.1(3) . . . . ?
C30 C31 C38 C44 1.1(6) . . . . ?
C31 C38 C44 F13 -179.8(4) . . . . ?
C31 C38 C44 C27 1.2(6) . . . . ?
C32 C33 C36 F14 179.6(3) . . . . ?
C32 C33 C36 C26 -0.5(6) . . . . ?
C34 P1 C17 C19 -3.0(3) . . . . ?
C34 P1 C17 C28 -178.5(2) . . . . ?
C34 P1 N20 C49 -78.4(4) . . . . ?
C34 P1 N20 C50 99.2(3) . . . . ?
C35 C28 C45 C40 -2.5(6) . . . . ?
C37 C21 C23 F4 178.7(3) . . . . ?
C37 C21 C23 C16 -0.5(5) . . . . ?
B39 C18 C25 F5 -4.5(5) . . . . ?
B39 C18 C25 C37 176.5(3) . . . . ?
B39 C22 C27 F7 -5.5(6) . . . . ?
B39 C22 C27 C44 176.1(4) . . . . ?
B39 C22 C30 F3 7.0(5) . . . . ?
B39 C22 C30 C31 -173.9(4) . . . . ?
B39 C24 C26 F2 4.9(5) . . . . ?
B39 C24 C26 C36 -176.3(3) . . . . ?
B39 C24 C29 F9 -5.3(5) . . . . ?
B39 C24 C29 C32 176.5(3) . . . . ?
C40 C43 C47 C35 0.7(6) . . . . ?
C41 P2 C46 C1 47.1(4) . . . . ?
C41 P2 C51 C54 -60.2(4) . . . . ?
C41 P2 C53 C57 174.2(4) . . . . ?
C43 C40 C45 C28 0.9(6) . . . . ?
C45 C28 C35 C47 3.3(6) . . . . ?
C45 C40 C43 C47 0.0(6) . . . . ?
C45 C40 C43 C56 -178.8(4) . . . . ?
C46 P2 C41 C34 61.7(5) . . . . ?
C46 P2 C51 C54 169.5(3) . . . . ?
C46 P2 C53 C57 -61.9(4) . . . . ?
C49 N20 C50 C58 -96.7(5) . . . . ?
C50 N20 C49 C55 58.2(5) . . . . ?
C51 P2 C41 C34 -64.5(5) . . . . ?
C51 P2 C46 C1 174.8(3) . . . . ?
C51 P2 C53 C57 55.5(4) . . . . ?
C53 P2 C41 C34 179.6(4) . . . . ?
C53 P2 C46 C1 -68.4(4) . . . . ?
C53 P2 C51 C54 52.7(4) . . . . ?
C56 C43 C47 C35 179.6(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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2244028'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_audit_creation_date             2023-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H33 B F15 N P2'
_chemical_formula_sum            'C37 H33 B F15 N P2'
_chemical_formula_weight         849.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.0729(7)
_cell_length_b                   16.0710(12)
_cell_length_c                   19.3022(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3745.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6877
_cell_measurement_temperature    149.98
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1523
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67961
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         1.649
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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         0.787
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4713
_reflns_number_total             6587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1633 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.42(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.010
_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)+(0.0194P)²+3.1267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1052
_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.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C34(H34A,H34B), C40(H40A,H40B), C41(H41A,H41B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C26(H26), C28(H28), C33(H33), C37(H37)
2.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C55(H55A,H55B,H55C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.79626(12) 0.31476(10) 0.24997(9) 0.0294(4) Uani 1 1 d . . . . .
P2 P 0.67384(12) 0.21342(10) 0.27377(9) 0.0303(4) Uani 1 1 d . . . . .
F1 F 1.3362(2) 0.1601(2) 0.16831(17) 0.0337(8) Uani 1 1 d . . . . .
F2 F 1.2245(3) 0.1204(2) 0.28908(16) 0.0376(9) Uani 1 1 d . . . . .
F3 F 1.3276(3) 0.3469(2) 0.16686(18) 0.0415(9) Uani 1 1 d . . . . .
F4 F 0.9586(3) 0.1001(2) 0.12317(18) 0.0366(9) Uani 1 1 d . . . . .
F5 F 1.0218(3) 0.2393(2) 0.04065(17) 0.0372(9) Uani 1 1 d . . . . .
F6 F 1.2337(3) -0.0966(2) 0.07328(19) 0.0467(10) Uani 1 1 d . . . . .
F7 F 1.1280(3) 0.3987(2) 0.23322(18) 0.0418(9) Uani 1 1 d . . . . .
F8 F 1.0657(3) 0.3442(2) -0.06173(18) 0.0541(11) Uani 1 1 d . . . . .
F9 F 1.3922(3) 0.0092(2) 0.12425(19) 0.0435(10) Uani 1 1 d . . . . .
F10 F 1.0180(3) -0.0478(2) 0.0729(2) 0.0521(11) Uani 1 1 d . . . . .
N11 N 0.7610(4) 0.3504(3) 0.1724(2) 0.0281(12) Uani 1 1 d . . . . .
F12 F 1.1910(3) 0.4467(3) 0.3575(2) 0.0657(13) Uani 1 1 d . . . . .
C13 C 0.9883(4) 0.2602(3) 0.1861(3) 0.0234(13) Uani 1 1 d . . . . .
H13 H 0.956538 0.287291 0.147084 0.028 Uiso 1 1 calc R U . . .
C14 C 0.9198(4) 0.2499(3) 0.2399(3) 0.0224(13) Uani 1 1 d . . . . .
F15 F 1.2845(3) 0.1697(3) 0.41360(18) 0.0608(12) Uani 1 1 d . . . . .
F16 F 1.2687(3) 0.3326(3) 0.4517(2) 0.0760(15) Uani 1 1 d . . . . .
C17 C 1.1446(4) 0.1374(3) 0.1509(3) 0.0216(13) Uani 1 1 d . . . . .
C18 C 1.2151(4) 0.2029(4) 0.3020(3) 0.0287(15) Uani 1 1 d . . . . .
C19 C 1.1743(4) 0.2568(3) 0.2523(3) 0.0231(12) Uani 1 1 d . . . . .
C20 C 1.2530(5) 0.1090(4) 0.1473(3) 0.0254(14) Uani 1 1 d . . . . .
F21 F 1.3761(3) 0.4437(3) 0.0608(2) 0.0717(14) Uani 1 1 d . . . . .
F22 F 1.2445(4) 0.4460(3) -0.0545(2) 0.0734(14) Uani 1 1 d . . . . .
C23 C 0.9444(4) 0.2004(4) 0.3039(3) 0.0248(14) Uani 1 1 d . . . . .
C24 C 1.0959(5) 0.0040(4) 0.0987(3) 0.0349(16) Uani 1 1 d . . . . .
C25 C 0.9840(5) 0.1064(4) 0.4251(3) 0.0323(15) Uani 1 1 d . . . . .
C26 C 0.9755(4) 0.0690(4) 0.3613(3) 0.0342(16) Uani 1 1 d . . . . .
H26 H 0.983318 0.010239 0.358353 0.041 Uiso 1 1 calc R U . . .
C27 C 1.2839(5) 0.0323(4) 0.1229(3) 0.0304(15) Uani 1 1 d . . . . .
C28 C 0.9518(4) 0.2395(4) 0.3683(3) 0.0284(14) Uani 1 1 d . . . . .
H28 H 0.942928 0.298146 0.371537 0.034 Uiso 1 1 calc R U . . .
B29 B 1.1189(5) 0.2332(4) 0.1770(3) 0.0229(15) Uani 1 1 d . . . . .
C30 C 1.0680(4) 0.0812(4) 0.1246(3) 0.0276(14) Uani 1 1 d . . . . .
C31 C 0.7307(5) 0.4397(4) 0.1676(4) 0.049(2) Uani 1 1 d . . . . .
H31A H 0.782631 0.467455 0.135344 0.059 Uiso 1 1 calc R U . . .
H31B H 0.740487 0.465442 0.213784 0.059 Uiso 1 1 calc R U . . .
C32 C 1.2466(5) 0.2265(5) 0.3687(3) 0.0380(17) Uani 1 1 d . . . . .
C33 C 0.9560(5) 0.1137(4) 0.3008(3) 0.0280(14) Uani 1 1 d . . . . .
H33 H 0.950618 0.085644 0.257641 0.034 Uiso 1 1 calc R U . . .
C34 C 0.6881(5) 0.1216(4) 0.2202(3) 0.0359(15) Uani 1 1 d . . . . .
H34A H 0.674613 0.138143 0.171555 0.043 Uiso 1 1 calc R U . . .
H34B H 0.765957 0.102618 0.223315 0.043 Uiso 1 1 calc R U . . .
C35 C 1.1666(4) 0.2914(3) 0.1125(3) 0.0256(13) Uani 1 1 d . . . . .
C36 C 1.1085(5) 0.2923(4) 0.0502(3) 0.0318(15) Uani 1 1 d . . . . .
C37 C 0.9722(4) 0.1932(4) 0.4277(3) 0.0323(15) Uani 1 1 d . . . . .
H37 H 0.978266 0.220831 0.471062 0.039 Uiso 1 1 calc R U . . .
C38 C 1.1995(5) 0.3643(4) 0.3406(4) 0.0386(17) Uani 1 1 d . . . . .
C39 C 1.2870(6) 0.3949(4) 0.0567(4) 0.0433(18) Uani 1 1 d . . . . .
C40 C 0.7494(5) 0.3018(4) 0.1085(3) 0.0364(16) Uani 1 1 d . . . . .
H40A H 0.669783 0.291043 0.100119 0.044 Uiso 1 1 calc R U . . .
H40B H 0.786359 0.247333 0.114878 0.044 Uiso 1 1 calc R U . . .
C41 C 0.5386(4) 0.2576(4) 0.2573(4) 0.0378(16) Uani 1 1 d . . . . .
H41A H 0.534306 0.273966 0.207971 0.045 Uiso 1 1 calc R U . . .
H41B H 0.481873 0.214132 0.265368 0.045 Uiso 1 1 calc R U . . .
C42 C 1.2583(5) 0.3429(4) 0.1116(3) 0.0370(16) Uani 1 1 d . . . . .
C43 C 1.1691(5) 0.3394(4) 0.2756(3) 0.0316(15) Uani 1 1 d . . . . .
C45 C 1.2385(5) 0.3087(5) 0.3871(3) 0.0451(19) Uani 1 1 d . . . . .
C46 C 0.6821(5) 0.1879(4) 0.3654(3) 0.0386(16) Uani 1 1 d . . . . .
H46A H 0.746072 0.150286 0.372182 0.046 Uiso 1 1 calc R U . . .
H46B H 0.698152 0.239866 0.391130 0.046 Uiso 1 1 calc R U . . .
C47 C 1.2050(5) -0.0208(3) 0.0983(3) 0.0324(15) Uani 1 1 d . . . . .
C48 C 1.1313(6) 0.3442(4) -0.0045(3) 0.0393(17) Uani 1 1 d . . . . .
C49 C 1.2207(6) 0.3960(4) -0.0009(4) 0.0461(19) Uani 1 1 d . . . . .
C50 C 1.0066(6) 0.0588(5) 0.4906(4) 0.051(2) Uani 1 1 d . . . . .
H50A H 0.940502 0.059653 0.520104 0.077 Uiso 1 1 calc R U . . .
H50B H 1.068621 0.084564 0.515379 0.077 Uiso 1 1 calc R U . . .
H50C H 1.025393 0.001086 0.479155 0.077 Uiso 1 1 calc R U . . .
C51 C 0.7983(6) 0.3443(4) 0.0446(3) 0.0446(18) Uani 1 1 d . . . . .
H51A H 0.798697 0.305187 0.005704 0.067 Uiso 1 1 calc R U . . .
H51B H 0.874320 0.362049 0.054646 0.067 Uiso 1 1 calc R U . . .
H51C H 0.753323 0.392973 0.032655 0.067 Uiso 1 1 calc R U . . .
C52 C 0.6152(7) 0.0494(5) 0.2362(5) 0.078(3) Uani 1 1 d . . . . .
H52A H 0.624029 0.006855 0.200238 0.117 Uiso 1 1 calc R U . . .
H52B H 0.537871 0.067811 0.237577 0.117 Uiso 1 1 calc R U . . .
H52C H 0.635793 0.025972 0.281272 0.117 Uiso 1 1 calc R U . . .
C53 C 0.5105(5) 0.3332(4) 0.3020(4) 0.052(2) Uani 1 1 d . . . . .
H53A H 0.439926 0.357033 0.286683 0.079 Uiso 1 1 calc R U . . .
H53B H 0.569191 0.375001 0.297325 0.079 Uiso 1 1 calc R U . . .
H53C H 0.504518 0.316138 0.350576 0.079 Uiso 1 1 calc R U . . .
C55 C 0.6133(5) 0.4558(5) 0.1432(5) 0.071(3) Uani 1 1 d . . . . .
H55A H 0.603714 0.433182 0.096426 0.107 Uiso 1 1 calc R U . . .
H55B H 0.599262 0.515812 0.142612 0.107 Uiso 1 1 calc R U . . .
H55C H 0.560988 0.428675 0.174821 0.107 Uiso 1 1 calc R U . . .
C1 C 0.5808(6) 0.1473(5) 0.3984(4) 0.052(2) Uani 1 1 d . . . . .
H1A H 0.568273 0.092709 0.377193 0.078 Uiso 1 1 calc R U . . .
H1B H 0.515739 0.182640 0.390895 0.078 Uiso 1 1 calc R U . . .
H1C H 0.593376 0.140506 0.448212 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.247(2) . ?
P1 N11 1.659(5) . ?
P1 C14 1.829(5) . ?
P2 C34 1.809(6) . ?
P2 C41 1.809(5) . ?
P2 C46 1.818(6) . ?
F1 C20 1.360(6) . ?
F2 C18 1.354(6) . ?
F3 C42 1.357(7) . ?
F4 C30 1.355(6) . ?
F5 C36 1.363(7) . ?
F6 C47 1.357(6) . ?
F7 C43 1.351(7) . ?
F8 C48 1.359(7) . ?
F9 C27 1.359(6) . ?
F10 C24 1.351(7) . ?
N11 C31 1.483(7) . ?
N11 C40 1.467(7) . ?
F12 C38 1.369(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.339(7) . ?
C13 B29 1.645(8) . ?
C14 C23 1.499(8) . ?
F15 C32 1.339(7) . ?
F16 C45 1.356(7) . ?
C17 C20 1.388(7) . ?
C17 B29 1.649(8) . ?
C17 C30 1.388(8) . ?
C18 C19 1.383(8) . ?
C18 C32 1.394(8) . ?
C19 B29 1.646(8) . ?
C19 C43 1.402(8) . ?
C20 C27 1.371(8) . ?
F21 C39 1.334(7) . ?
F22 C49 1.341(7) . ?
C23 C28 1.395(8) . ?
C23 C33 1.402(8) . ?
C24 C30 1.379(8) . ?
C24 C47 1.375(9) . ?
C25 C26 1.375(9) . ?
C25 C37 1.403(8) . ?
C25 C50 1.503(8) . ?
C26 H26 0.9500 . ?
C26 C33 1.391(8) . ?
C27 C47 1.365(8) . ?
C28 H28 0.9500 . ?
C28 C37 1.390(8) . ?
B29 C35 1.660(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C55 1.516(9) . ?
C32 C45 1.371(10) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C52 1.489(9) . ?
C35 C36 1.391(8) . ?
C35 C42 1.383(8) . ?
C36 C48 1.374(8) . ?
C37 H37 0.9500 . ?
C38 C43 1.366(8) . ?
C38 C45 1.351(9) . ?
C39 C42 1.393(9) . ?
C39 C49 1.370(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C51 1.527(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C53 1.528(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C1 1.525(8) . ?
C48 C49 1.365(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
N11 P1 P2 105.44(18) . . ?
N11 P1 C14 108.1(3) . . ?
C14 P1 P2 98.33(18) . . ?
C34 P2 P1 114.3(2) . . ?
C34 P2 C46 111.5(3) . . ?
C41 P2 P1 105.9(2) . . ?
C41 P2 C34 107.8(3) . . ?
C41 P2 C46 108.0(3) . . ?
C46 P2 P1 109.0(2) . . ?
C31 N11 P1 117.0(4) . . ?
C40 N11 P1 126.9(4) . . ?
C40 N11 C31 116.0(5) . . ?
C14 C13 H13 115.0 . . ?
C14 C13 B29 130.0(5) . . ?
B29 C13 H13 115.0 . . ?
C13 C14 P1 121.0(4) . . ?
C13 C14 C23 125.7(5) . . ?
C23 C14 P1 112.1(4) . . ?
C20 C17 B29 120.0(5) . . ?
C20 C17 C30 113.3(5) . . ?
C30 C17 B29 126.4(5) . . ?
F2 C18 C19 121.0(5) . . ?
F2 C18 C32 114.4(5) . . ?
C19 C18 C32 124.5(6) . . ?
C18 C19 B29 127.8(5) . . ?
C18 C19 C43 112.7(5) . . ?
C43 C19 B29 118.9(5) . . ?
F1 C20 C17 118.9(5) . . ?
F1 C20 C27 116.3(5) . . ?
C27 C20 C17 124.7(5) . . ?
C28 C23 C14 120.5(5) . . ?
C28 C23 C33 118.7(5) . . ?
C33 C23 C14 120.8(5) . . ?
F10 C24 C30 121.1(5) . . ?
F10 C24 C47 119.1(5) . . ?
C47 C24 C30 119.8(6) . . ?
C26 C25 C37 117.3(6) . . ?
C26 C25 C50 123.0(6) . . ?
C37 C25 C50 119.6(6) . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C33 122.6(6) . . ?
C33 C26 H26 118.7 . . ?
F9 C27 C20 120.1(5) . . ?
F9 C27 C47 120.5(5) . . ?
C47 C27 C20 119.4(5) . . ?
C23 C28 H28 119.8 . . ?
C37 C28 C23 120.3(6) . . ?
C37 C28 H28 119.8 . . ?
C13 B29 C17 117.3(5) . . ?
C13 B29 C19 103.5(4) . . ?
C13 B29 C35 105.3(5) . . ?
C17 B29 C35 103.4(4) . . ?
C19 B29 C17 114.1(5) . . ?
C19 B29 C35 113.1(5) . . ?
F4 C30 C17 120.7(5) . . ?
F4 C30 C24 115.6(5) . . ?
C24 C30 C17 123.7(5) . . ?
N11 C31 H31A 108.6 . . ?
N11 C31 H31B 108.6 . . ?
N11 C31 C55 114.5(6) . . ?
H31A C31 H31B 107.6 . . ?
C55 C31 H31A 108.6 . . ?
C55 C31 H31B 108.6 . . ?
F15 C32 C18 120.3(6) . . ?
F15 C32 C45 120.9(6) . . ?
C45 C32 C18 118.8(6) . . ?
C23 C33 H33 120.2 . . ?
C26 C33 C23 119.7(6) . . ?
C26 C33 H33 120.2 . . ?
P2 C34 H34A 107.9 . . ?
P2 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
C52 C34 P2 117.5(5) . . ?
C52 C34 H34A 107.9 . . ?
C52 C34 H34B 107.9 . . ?
C36 C35 B29 118.6(5) . . ?
C42 C35 B29 128.6(5) . . ?
C42 C35 C36 112.7(5) . . ?
F5 C36 C35 119.8(5) . . ?
F5 C36 C48 115.4(6) . . ?
C48 C36 C35 124.8(6) . . ?
C25 C37 H37 119.3 . . ?
C28 C37 C25 121.4(6) . . ?
C28 C37 H37 119.3 . . ?
C43 C38 F12 118.9(6) . . ?
C45 C38 F12 120.5(6) . . ?
C45 C38 C43 120.6(6) . . ?
F21 C39 C42 120.5(7) . . ?
F21 C39 C49 120.7(6) . . ?
C49 C39 C42 118.7(6) . . ?
N11 C40 H40A 108.8 . . ?
N11 C40 H40B 108.8 . . ?
N11 C40 C51 113.8(5) . . ?
H40A C40 H40B 107.7 . . ?
C51 C40 H40A 108.8 . . ?
C51 C40 H40B 108.8 . . ?
P2 C41 H41A 108.7 . . ?
P2 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C53 C41 P2 114.4(4) . . ?
C53 C41 H41A 108.7 . . ?
C53 C41 H41B 108.7 . . ?
F3 C42 C35 120.8(5) . . ?
F3 C42 C39 114.6(6) . . ?
C35 C42 C39 124.6(6) . . ?
F7 C43 C19 119.3(5) . . ?
F7 C43 C38 116.6(6) . . ?
C38 C43 C19 124.0(6) . . ?
F16 C45 C32 119.5(7) . . ?
C38 C45 F16 121.2(7) . . ?
C38 C45 C32 119.4(6) . . ?
P2 C46 H46A 108.0 . . ?
P2 C46 H46B 108.0 . . ?
H46A C46 H46B 107.2 . . ?
C1 C46 P2 117.3(4) . . ?
C1 C46 H46A 108.0 . . ?
C1 C46 H46B 108.0 . . ?
F6 C47 C24 120.5(6) . . ?
F6 C47 C27 120.5(5) . . ?
C27 C47 C24 119.0(5) . . ?
F8 C48 C36 120.5(6) . . ?
F8 C48 C49 120.2(6) . . ?
C49 C48 C36 119.3(6) . . ?
F22 C49 C39 120.6(7) . . ?
F22 C49 C48 119.8(7) . . ?
C48 C49 C39 119.7(6) . . ?
C25 C50 H50A 109.5 . . ?
C25 C50 H50B 109.5 . . ?
C25 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C40 C51 H51A 109.5 . . ?
C40 C51 H51B 109.5 . . ?
C40 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C34 C52 H52A 109.5 . . ?
C34 C52 H52B 109.5 . . ?
C34 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C41 C53 H53A 109.5 . . ?
C41 C53 H53B 109.5 . . ?
C41 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C31 C55 H55A 109.5 . . ?
C31 C55 H55B 109.5 . . ?
C31 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C46 C1 H1A 109.5 . . ?
C46 C1 H1B 109.5 . . ?
C46 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
P1 P2 C34 C52 175.8(5) . . . . ?
P1 P2 C41 C53 -60.7(5) . . . . ?
P1 P2 C46 C1 157.0(5) . . . . ?
P1 N11 C31 C55 -118.8(6) . . . . ?
P1 N11 C40 C51 -137.7(5) . . . . ?
P1 C14 C23 C28 -52.2(6) . . . . ?
P1 C14 C23 C33 125.3(5) . . . . ?
P2 P1 N11 C31 120.1(4) . . . . ?
P2 P1 N11 C40 -55.5(5) . . . . ?
P2 P1 C14 C13 133.2(4) . . . . ?
P2 P1 C14 C23 -58.6(4) . . . . ?
F1 C20 C27 F9 3.6(8) . . . . ?
F1 C20 C27 C47 -177.3(5) . . . . ?
F2 C18 C19 B29 7.5(8) . . . . ?
F2 C18 C19 C43 179.0(5) . . . . ?
F2 C18 C32 F15 1.3(7) . . . . ?
F2 C18 C32 C45 -179.0(5) . . . . ?
F5 C36 C48 F8 3.8(8) . . . . ?
F5 C36 C48 C49 -176.3(6) . . . . ?
F8 C48 C49 F22 -1.0(10) . . . . ?
F8 C48 C49 C39 -179.3(6) . . . . ?
F9 C27 C47 F6 -1.5(9) . . . . ?
F9 C27 C47 C24 179.0(6) . . . . ?
F10 C24 C30 F4 0.9(9) . . . . ?
F10 C24 C30 C17 -179.2(5) . . . . ?
F10 C24 C47 F6 -0.8(9) . . . . ?
F10 C24 C47 C27 178.6(5) . . . . ?
N11 P1 C14 C13 23.8(5) . . . . ?
N11 P1 C14 C23 -168.0(4) . . . . ?
F12 C38 C43 F7 -2.6(8) . . . . ?
F12 C38 C43 C19 179.9(5) . . . . ?
F12 C38 C45 F16 0.9(9) . . . . ?
F12 C38 C45 C32 -179.7(6) . . . . ?
C13 C14 C23 C28 115.4(6) . . . . ?
C13 C14 C23 C33 -67.2(8) . . . . ?
C13 B29 C35 C36 -52.1(6) . . . . ?
C13 B29 C35 C42 126.2(6) . . . . ?
C14 P1 N11 C31 -135.5(4) . . . . ?
C14 P1 N11 C40 48.9(5) . . . . ?
C14 C13 B29 C17 85.2(7) . . . . ?
C14 C13 B29 C19 -41.6(8) . . . . ?
C14 C13 B29 C35 -160.5(6) . . . . ?
C14 C23 C28 C37 178.5(5) . . . . ?
C14 C23 C33 C26 -178.0(5) . . . . ?
F15 C32 C45 F16 -0.4(9) . . . . ?
F15 C32 C45 C38 -179.8(5) . . . . ?
C17 C20 C27 F9 -177.3(5) . . . . ?
C17 C20 C27 C47 1.8(9) . . . . ?
C17 B29 C35 C36 71.6(6) . . . . ?
C17 B29 C35 C42 -110.1(6) . . . . ?
C18 C19 B29 C13 112.2(6) . . . . ?
C18 C19 B29 C17 -16.6(7) . . . . ?
C18 C19 B29 C35 -134.4(5) . . . . ?
C18 C19 C43 F7 -178.2(5) . . . . ?
C18 C19 C43 C38 -0.9(8) . . . . ?
C18 C32 C45 F16 180.0(5) . . . . ?
C18 C32 C45 C38 0.6(9) . . . . ?
C19 C18 C32 F15 179.4(5) . . . . ?
C19 C18 C32 C45 -0.9(9) . . . . ?
C19 B29 C35 C36 -164.4(5) . . . . ?
C19 B29 C35 C42 13.9(8) . . . . ?
C20 C17 B29 C13 -175.1(5) . . . . ?
C20 C17 B29 C19 -53.7(7) . . . . ?
C20 C17 B29 C35 69.5(6) . . . . ?
C20 C17 C30 F4 -178.9(5) . . . . ?
C20 C17 C30 C24 1.2(8) . . . . ?
C20 C27 C47 F6 179.3(5) . . . . ?
C20 C27 C47 C24 -0.1(9) . . . . ?
F21 C39 C42 F3 -0.3(9) . . . . ?
F21 C39 C42 C35 178.9(6) . . . . ?
F21 C39 C49 F22 0.4(10) . . . . ?
F21 C39 C49 C48 178.6(6) . . . . ?
C23 C28 C37 C25 -1.0(8) . . . . ?
C25 C26 C33 C23 0.1(9) . . . . ?
C26 C25 C37 C28 0.5(8) . . . . ?
C28 C23 C33 C26 -0.6(8) . . . . ?
B29 C13 C14 P1 158.7(5) . . . . ?
B29 C13 C14 C23 -7.8(9) . . . . ?
B29 C17 C20 F1 2.7(8) . . . . ?
B29 C17 C20 C27 -176.4(5) . . . . ?
B29 C17 C30 F4 -5.2(8) . . . . ?
B29 C17 C30 C24 174.8(6) . . . . ?
B29 C19 C43 F7 -5.9(7) . . . . ?
B29 C19 C43 C38 171.5(5) . . . . ?
B29 C35 C36 F5 -7.2(8) . . . . ?
B29 C35 C36 C48 172.5(5) . . . . ?
B29 C35 C42 F3 4.7(9) . . . . ?
B29 C35 C42 C39 -174.5(6) . . . . ?
C30 C17 C20 F1 176.8(5) . . . . ?
C30 C17 C20 C27 -2.3(8) . . . . ?
C30 C17 B29 C13 11.6(8) . . . . ?
C30 C17 B29 C19 133.0(6) . . . . ?
C30 C17 B29 C35 -103.7(6) . . . . ?
C30 C24 C47 F6 179.7(5) . . . . ?
C30 C24 C47 C27 -0.9(9) . . . . ?
C31 N11 C40 C51 46.6(7) . . . . ?
C32 C18 C19 B29 -170.5(5) . . . . ?
C32 C18 C19 C43 1.0(8) . . . . ?
C33 C23 C28 C37 1.1(8) . . . . ?
C34 P2 C41 C53 176.6(5) . . . . ?
C34 P2 C46 C1 -75.8(6) . . . . ?
C35 C36 C48 F8 -176.0(5) . . . . ?
C35 C36 C48 C49 4.0(10) . . . . ?
C36 C35 C42 F3 -176.9(5) . . . . ?
C36 C35 C42 C39 3.9(8) . . . . ?
C36 C48 C49 F22 179.1(6) . . . . ?
C36 C48 C49 C39 0.8(10) . . . . ?
C37 C25 C26 C33 0.0(8) . . . . ?
C40 N11 C31 C55 57.3(8) . . . . ?
C41 P2 C34 C52 -66.8(6) . . . . ?
C41 P2 C46 C1 42.4(6) . . . . ?
C42 C35 C36 F5 174.2(5) . . . . ?
C42 C35 C36 C48 -6.1(8) . . . . ?
C42 C39 C49 F22 179.0(6) . . . . ?
C42 C39 C49 C48 -2.8(10) . . . . ?
C43 C19 B29 C13 -58.9(6) . . . . ?
C43 C19 B29 C17 172.4(5) . . . . ?
C43 C19 B29 C35 54.6(6) . . . . ?
C43 C38 C45 F16 -179.9(5) . . . . ?
C43 C38 C45 C32 -0.5(10) . . . . ?
C45 C38 C43 F7 178.1(5) . . . . ?
C45 C38 C43 C19 0.7(9) . . . . ?
C46 P2 C34 C52 51.5(6) . . . . ?
C46 P2 C41 C53 56.0(5) . . . . ?
C47 C24 C30 F4 -179.7(5) . . . . ?
C47 C24 C30 C17 0.3(10) . . . . ?
C49 C39 C42 F3 -179.0(6) . . . . ?
C49 C39 C42 C35 0.2(10) . . . . ?
C50 C25 C26 C33 -179.2(6) . . . . ?
C50 C25 C37 C28 179.7(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_final
_database_code_depnum_ccdc_archive 'CCDC 2244029'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H28 B F15 N P'
_chemical_formula_sum            'C45 H28 B F15 N P'
_chemical_formula_weight         909.46
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9807(8)
_cell_length_b                   17.4205(11)
_cell_length_c                   21.3172(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.842(3)
_cell_angle_gamma                90
_cell_volume                     4077.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67099
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.911
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                5119
_reflns_number_total             7177
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.034
_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)+(0.0402P)²+2.3329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1296
_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.a Ternary CH refined with riding coordinates:
 C00T(H00T), C00W(H00W)
2.b Secondary CH2 refined with riding coordinates:
 C01G(H01C,H01G), C01M(H01J,H01K)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C015(H015), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D),
 C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I), C01L(H01L), C01N(H01N),
 C01O(H01O)
2.d Idealised Me refined as rotating group:
 C01P(H01M,H01P,H01Q), C01Q(H01R,H01S,H01T), C01R(H01U,H01V,H01W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
P001 P 0.71094(6) 0.18728(4) 0.71025(3) 0.02271(17) Uani 1 1 d . . . . .
F002 F 0.52478(14) 0.14952(8) 0.51221(7) 0.0336(4) Uani 1 1 d . . . . .
F003 F 0.48487(14) 0.42006(8) 0.52322(7) 0.0341(4) Uani 1 1 d . . . . .
F004 F 0.28174(13) 0.20742(9) 0.69388(7) 0.0337(4) Uani 1 1 d . . . . .
F005 F 0.43436(14) 0.35413(9) 0.71519(7) 0.0359(4) Uani 1 1 d . . . . .
F006 F 0.29804(14) 0.19314(10) 0.47128(7) 0.0384(4) Uani 1 1 d . . . . .
F007 F 0.24165(14) 0.35110(9) 0.51493(7) 0.0381(4) Uani 1 1 d . . . . .
F008 F 0.62261(15) 0.43325(9) 0.42313(8) 0.0453(4) Uani 1 1 d . . . . .
F009 F 0.29243(16) 0.46916(10) 0.74875(8) 0.0493(5) Uani 1 1 d . . . . .
F00A F 0.10182(14) 0.10712(10) 0.69210(8) 0.0468(4) Uani 1 1 d . . . . .
F00B F 0.10202(15) 0.46929(10) 0.54908(8) 0.0487(5) Uani 1 1 d . . . . .
F00C F 0.65506(16) 0.16524(10) 0.40813(8) 0.0506(5) Uani 1 1 d . . . . .
F00D F 0.12043(15) 0.09248(11) 0.47195(8) 0.0527(5) Uani 1 1 d . . . . .
F00E F 0.70416(16) 0.30720(11) 0.36138(7) 0.0516(5) Uani 1 1 d . . . . .
F00F F 0.12487(16) 0.52998(10) 0.66639(9) 0.0543(5) Uani 1 1 d . . . . .
F00G F 0.01802(15) 0.04633(10) 0.58162(9) 0.0564(5) Uani 1 1 d . . . . .
N00H N 0.79379(19) 0.25324(13) 0.74400(10) 0.0304(5) Uani 1 1 d . . . . .
C00I C 0.3454(2) 0.34560(14) 0.61292(11) 0.0230(6) Uani 1 1 d . . . . .
C00J C 0.5179(2) 0.23719(13) 0.64065(11) 0.0210(5) Uani 1 1 d . . . . .
H00J H 0.480771 0.221995 0.678651 0.025 Uiso 1 1 calc R U . . .
C00K C 0.4910(2) 0.28327(14) 0.52170(11) 0.0214(5) Uani 1 1 d . . . . .
C00L C 0.5397(2) 0.22187(14) 0.48938(11) 0.0250(6) Uani 1 1 d . . . . .
C00M C 0.7324(2) 0.24747(15) 0.59341(11) 0.0258(6) Uani 1 1 d . . . . .
C00N C 0.6392(2) 0.22781(14) 0.64148(11) 0.0221(5) Uani 1 1 d . . . . .
C00O C 0.3083(2) 0.20340(14) 0.58312(11) 0.0234(6) Uani 1 1 d . . . . .
C00P C 0.5202(2) 0.35361(15) 0.49554(11) 0.0257(6) Uani 1 1 d . . . . .
C00Q C 0.2488(2) 0.17874(14) 0.63667(12) 0.0256(6) Uani 1 1 d . . . . .
C00R C 0.3525(2) 0.37912(15) 0.67150(12) 0.0262(6) Uani 1 1 d . . . . .
C00S C 0.2568(2) 0.37881(15) 0.57400(12) 0.0279(6) Uani 1 1 d . . . . .
C00T C 0.7896(2) 0.09470(15) 0.69776(11) 0.0270(6) Uani 1 1 d . . . . .
H00T H 0.864564 0.095627 0.671715 0.032 Uiso 1 1 calc R U . . .
C00U C 0.6793(2) 0.05206(15) 0.67094(12) 0.0275(6) Uani 1 1 d . . . . .
C00V C 0.7006(2) 0.08785(15) 0.79966(12) 0.0278(6) Uani 1 1 d . . . . .
C00W C 0.6061(2) 0.12669(15) 0.75734(11) 0.0268(6) Uani 1 1 d . . . . .
H00W H 0.536690 0.153144 0.778186 0.032 Uiso 1 1 calc R U . . .
C00X C 0.5749(2) 0.07042(15) 0.70481(12) 0.0273(6) Uani 1 1 d . . . . .
C00Y C 0.2583(2) 0.17217(16) 0.52863(12) 0.0295(6) Uani 1 1 d . . . . .
C00Z C 0.1542(2) 0.12715(16) 0.63755(13) 0.0334(7) Uani 1 1 d . . . . .
C010 C 0.2795(2) 0.43975(16) 0.69047(13) 0.0326(6) Uani 1 1 d . . . . .
C011 C 0.1836(2) 0.43898(15) 0.59063(13) 0.0317(6) Uani 1 1 d . . . . .
C012 C 0.1943(2) 0.46974(16) 0.64926(14) 0.0341(7) Uani 1 1 d . . . . .
C013 C 0.5907(2) 0.36260(16) 0.44295(12) 0.0304(6) Uani 1 1 d . . . . .
C014 C 0.8042(2) 0.06836(15) 0.76556(12) 0.0280(6) Uani 1 1 d . . . . .
C015 C 0.9005(3) 0.02850(15) 0.79343(13) 0.0327(6) Uani 1 1 d . . . . .
H015 H 0.970288 0.014894 0.770061 0.039 Uiso 1 1 calc R U . . .
C016 C 0.1114(2) 0.09685(16) 0.58195(15) 0.0376(7) Uani 1 1 d . . . . .
C017 C 0.6335(2) 0.29932(17) 0.41241(12) 0.0343(7) Uani 1 1 d . . . . .
C018 C 0.6083(3) 0.22799(16) 0.43600(12) 0.0327(7) Uani 1 1 d . . . . .
C019 C 0.6934(3) 0.06840(16) 0.86276(12) 0.0368(7) Uani 1 1 d . . . . .
H019 H 0.623668 0.081439 0.886382 0.044 Uiso 1 1 calc R U . . .
C01A C 0.7890(2) 0.18971(17) 0.55947(12) 0.0347(7) Uani 1 1 d . . . . .
H01A H 0.769924 0.137486 0.567628 0.042 Uiso 1 1 calc R U . . .
C01B C 0.7670(3) 0.32321(17) 0.58285(13) 0.0362(7) Uani 1 1 d . . . . .
H01B H 0.732800 0.363371 0.607069 0.043 Uiso 1 1 calc R U . . .
C01C C 0.1636(2) 0.11971(17) 0.52713(13) 0.0359(7) Uani 1 1 d . . . . .
C01D C 0.4622(3) 0.04121(16) 0.68727(14) 0.0370(7) Uani 1 1 d . . . . .
H01D H 0.391265 0.053866 0.710034 0.044 Uiso 1 1 calc R U . . .
C01E C 0.6723(3) 0.00421(16) 0.61931(13) 0.0394(7) Uani 1 1 d . . . . .
H01E H 0.742852 -0.008135 0.596091 0.047 Uiso 1 1 calc R U . . .
C01F C 0.7909(3) 0.02934(16) 0.89045(13) 0.0397(7) Uani 1 1 d . . . . .
H01F H 0.787924 0.016298 0.933675 0.048 Uiso 1 1 calc R U . . .
C01G C 0.7348(3) 0.32830(16) 0.75812(13) 0.0374(7) Uani 1 1 d . . . . .
H01C H 0.674851 0.340236 0.724358 0.045 Uiso 1 1 calc R U . . .
H01G H 0.797609 0.369055 0.758052 0.045 Uiso 1 1 calc R U . . .
C01H C 0.8918(3) 0.00923(16) 0.85625(13) 0.0384(7) Uani 1 1 d . . . . .
H01H H 0.956299 -0.018299 0.876120 0.046 Uiso 1 1 calc R U . . .
C01I C 0.8730(3) 0.2078(2) 0.51384(13) 0.0449(8) Uani 1 1 d . . . . .
H01I H 0.910485 0.167702 0.490901 0.054 Uiso 1 1 calc R U . . .
B01J B 0.4205(3) 0.26917(16) 0.58820(13) 0.0221(6) Uani 1 1 d . . . . .
C01K C 0.9028(3) 0.2830(2) 0.50124(15) 0.0496(9) Uani 1 1 d . . . . .
C01L C 0.8515(3) 0.3402(2) 0.53690(15) 0.0492(9) Uani 1 1 d . . . . .
H01L H 0.874241 0.392087 0.529964 0.059 Uiso 1 1 calc R U . . .
C01M C 0.9190(3) 0.24239(19) 0.76958(15) 0.0459(8) Uani 1 1 d . . . . .
H01J H 0.943464 0.188147 0.763998 0.055 Uiso 1 1 calc R U . . .
H01K H 0.919696 0.253573 0.815112 0.055 Uiso 1 1 calc R U . . .
C01N C 0.4558(3) -0.00662(18) 0.63604(16) 0.0516(9) Uani 1 1 d . . . . .
H01N H 0.379203 -0.027309 0.623414 0.062 Uiso 1 1 calc R U . . .
C01O C 0.5589(3) -0.02529(18) 0.60238(16) 0.0541(9) Uani 1 1 d . . . . .
H01O H 0.551854 -0.058691 0.567285 0.065 Uiso 1 1 calc R U . . .
C01P C 0.6713(4) 0.3296(2) 0.82001(17) 0.0744(12) Uani 1 1 d . . . . .
H01M H 0.604568 0.292190 0.819310 0.112 Uiso 1 1 calc R U . . .
H01P H 0.638392 0.381020 0.827490 0.112 Uiso 1 1 calc R U . . .
H01Q H 0.729367 0.316357 0.853634 0.112 Uiso 1 1 calc R U . . .
C01Q C 0.9881(3) 0.3024(3) 0.44783(16) 0.0770(14) Uani 1 1 d . . . . .
H01R H 1.055406 0.265500 0.447394 0.115 Uiso 1 1 calc R U . . .
H01S H 1.020576 0.354320 0.453888 0.115 Uiso 1 1 calc R U . . .
H01T H 0.943104 0.299924 0.407829 0.115 Uiso 1 1 calc R U . . .
C01R C 1.0096(3) 0.2935(2) 0.7379(2) 0.0818(14) Uani 1 1 d . . . . .
H01U H 1.006715 0.284147 0.692526 0.123 Uiso 1 1 calc R U . . .
H01V H 1.091565 0.282360 0.754192 0.123 Uiso 1 1 calc R U . . .
H01W H 0.989479 0.347327 0.746166 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 N00H 1.627(2) . ?
P001 C00N 1.798(2) . ?
P001 C00T 1.850(3) . ?
P001 C00W 1.866(3) . ?
F002 C00L 1.362(3) . ?
F003 C00P 1.358(3) . ?
F004 C00Q 1.362(3) . ?
F005 C00R 1.357(3) . ?
F006 C00Y 1.354(3) . ?
F007 C00S 1.357(3) . ?
F008 C013 1.349(3) . ?
F009 C010 1.349(3) . ?
F00A C00Z 1.350(3) . ?
F00B C011 1.357(3) . ?
F00C C018 1.349(3) . ?
F00D C01C 1.348(3) . ?
F00E C017 1.353(3) . ?
F00F C012 1.351(3) . ?
F00G C016 1.351(3) . ?
N00H C01G 1.492(4) . ?
N00H C01M 1.484(3) . ?
C00I C00R 1.380(3) . ?
C00I C00S 1.395(3) . ?
C00I B01J 1.656(4) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.342(3) . ?
C00J B01J 1.634(4) . ?
C00K C00L 1.384(3) . ?
C00K C00P 1.386(3) . ?
C00K B01J 1.643(4) . ?
C00L C018 1.378(4) . ?
C00M C00N 1.498(3) . ?
C00M C01A 1.391(4) . ?
C00M C01B 1.392(4) . ?
C00O C00Q 1.391(3) . ?
C00O C00Y 1.389(3) . ?
C00O B01J 1.685(4) . ?
C00P C013 1.381(4) . ?
C00Q C00Z 1.375(4) . ?
C00R C010 1.390(4) . ?
C00S C011 1.371(4) . ?
C00T H00T 1.0000 . ?
C00T C00U 1.525(4) . ?
C00T C014 1.523(3) . ?
C00U C00X 1.401(4) . ?
C00U C01E 1.382(4) . ?
C00V C00W 1.524(3) . ?
C00V C014 1.401(4) . ?
C00V C019 1.390(4) . ?
C00W H00W 1.0000 . ?
C00W C00X 1.524(3) . ?
C00X C01D 1.384(4) . ?
C00Y C01C 1.385(4) . ?
C00Z C016 1.374(4) . ?
C010 C012 1.377(4) . ?
C011 C012 1.363(4) . ?
C013 C017 1.367(4) . ?
C014 C015 1.391(4) . ?
C015 H015 0.9500 . ?
C015 C01H 1.385(4) . ?
C016 C01C 1.368(4) . ?
C017 C018 1.370(4) . ?
C019 H019 0.9500 . ?
C019 C01F 1.393(4) . ?
C01A H01A 0.9500 . ?
C01A C01I 1.387(4) . ?
C01B H01B 0.9500 . ?
C01B C01L 1.391(4) . ?
C01D H01D 0.9500 . ?
C01D C01N 1.375(4) . ?
C01E H01E 0.9500 . ?
C01E C01O 1.390(5) . ?
C01F H01F 0.9500 . ?
C01F C01H 1.380(4) . ?
C01G H01C 0.9900 . ?
C01G H01G 0.9900 . ?
C01G C01P 1.502(5) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01K 1.378(5) . ?
C01K C01L 1.379(5) . ?
C01K C01Q 1.523(4) . ?
C01L H01L 0.9500 . ?
C01M H01J 0.9900 . ?
C01M H01K 0.9900 . ?
C01M C01R 1.503(5) . ?
C01N H01N 0.9500 . ?
C01N C01O 1.388(5) . ?
C01O H01O 0.9500 . ?
C01P H01M 0.9800 . ?
C01P H01P 0.9800 . ?
C01P H01Q 0.9800 . ?
C01Q H01R 0.9800 . ?
C01Q H01S 0.9800 . ?
C01Q H01T 0.9800 . ?
C01R H01U 0.9800 . ?
C01R H01V 0.9800 . ?
C01R H01W 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
N00H P001 C00N 108.58(11) . . ?
N00H P001 C00T 114.84(12) . . ?
N00H P001 C00W 120.47(11) . . ?
C00N P001 C00T 115.13(11) . . ?
C00N P001 C00W 113.22(11) . . ?
C00T P001 C00W 82.96(11) . . ?
C01G N00H P001 117.81(17) . . ?
C01M N00H P001 125.57(19) . . ?
C01M N00H C01G 116.1(2) . . ?
C00R C00I C00S 113.1(2) . . ?
C00R C00I B01J 127.3(2) . . ?
C00S C00I B01J 119.4(2) . . ?
C00N C00J H00J 113.2 . . ?
C00N C00J B01J 133.7(2) . . ?
B01J C00J H00J 113.2 . . ?
C00L C00K C00P 112.9(2) . . ?
C00L C00K B01J 120.3(2) . . ?
C00P C00K B01J 126.4(2) . . ?
F002 C00L C00K 119.2(2) . . ?
F002 C00L C018 115.9(2) . . ?
C018 C00L C00K 124.8(2) . . ?
C01A C00M C00N 120.3(2) . . ?
C01A C00M C01B 118.4(2) . . ?
C01B C00M C00N 121.2(2) . . ?
C00J C00N P001 118.78(19) . . ?
C00J C00N C00M 130.6(2) . . ?
C00M C00N P001 110.61(17) . . ?
C00Q C00O B01J 120.6(2) . . ?
C00Y C00O C00Q 112.4(2) . . ?
C00Y C00O B01J 126.9(2) . . ?
F003 C00P C00K 120.6(2) . . ?
F003 C00P C013 115.0(2) . . ?
C013 C00P C00K 124.2(2) . . ?
F004 C00Q C00O 120.0(2) . . ?
F004 C00Q C00Z 114.7(2) . . ?
C00Z C00Q C00O 125.3(2) . . ?
F005 C00R C00I 120.9(2) . . ?
F005 C00R C010 115.1(2) . . ?
C00I C00R C010 124.1(2) . . ?
F007 C00S C00I 118.7(2) . . ?
F007 C00S C011 116.6(2) . . ?
C011 C00S C00I 124.7(2) . . ?
P001 C00T H00T 117.1 . . ?
C00U C00T P001 96.24(16) . . ?
C00U C00T H00T 117.1 . . ?
C014 C00T P001 99.74(17) . . ?
C014 C00T H00T 117.1 . . ?
C014 C00T C00U 106.3(2) . . ?
C00X C00U C00T 110.3(2) . . ?
C01E C00U C00T 128.8(2) . . ?
C01E C00U C00X 120.8(3) . . ?
C014 C00V C00W 110.6(2) . . ?
C019 C00V C00W 129.2(2) . . ?
C019 C00V C014 120.1(2) . . ?
P001 C00W H00W 117.3 . . ?
C00V C00W P001 98.57(17) . . ?
C00V C00W H00W 117.3 . . ?
C00X C00W P001 95.87(16) . . ?
C00X C00W C00V 107.1(2) . . ?
C00X C00W H00W 117.3 . . ?
C00U C00X C00W 110.4(2) . . ?
C01D C00X C00U 120.8(2) . . ?
C01D C00X C00W 128.7(2) . . ?
F006 C00Y C00O 121.4(2) . . ?
F006 C00Y C01C 114.1(2) . . ?
C01C C00Y C00O 124.4(3) . . ?
F00A C00Z C00Q 120.8(3) . . ?
F00A C00Z C016 120.0(2) . . ?
C016 C00Z C00Q 119.2(3) . . ?
F009 C010 C00R 120.2(2) . . ?
F009 C010 C012 120.3(2) . . ?
C012 C010 C00R 119.5(2) . . ?
F00B C011 C00S 120.9(2) . . ?
F00B C011 C012 119.5(2) . . ?
C012 C011 C00S 119.7(2) . . ?
F00F C012 C010 120.2(3) . . ?
F00F C012 C011 120.8(2) . . ?
C011 C012 C010 119.0(2) . . ?
F008 C013 C00P 120.6(2) . . ?
F008 C013 C017 119.6(2) . . ?
C017 C013 C00P 119.7(2) . . ?
C00V C014 C00T 110.1(2) . . ?
C015 C014 C00T 128.7(2) . . ?
C015 C014 C00V 121.2(2) . . ?
C014 C015 H015 121.0 . . ?
C01H C015 C014 118.1(3) . . ?
C01H C015 H015 121.0 . . ?
F00G C016 C00Z 120.3(3) . . ?
F00G C016 C01C 120.8(3) . . ?
C01C C016 C00Z 118.9(2) . . ?
F00E C017 C013 120.4(3) . . ?
F00E C017 C018 120.6(3) . . ?
C013 C017 C018 118.9(2) . . ?
F00C C018 C00L 121.1(2) . . ?
F00C C018 C017 119.5(2) . . ?
C017 C018 C00L 119.3(2) . . ?
C00V C019 H019 120.8 . . ?
C00V C019 C01F 118.3(3) . . ?
C01F C019 H019 120.8 . . ?
C00M C01A H01A 119.8 . . ?
C01I C01A C00M 120.5(3) . . ?
C01I C01A H01A 119.8 . . ?
C00M C01B H01B 119.9 . . ?
C01L C01B C00M 120.1(3) . . ?
C01L C01B H01B 119.9 . . ?
F00D C01C C00Y 120.5(3) . . ?
F00D C01C C016 119.8(2) . . ?
C016 C01C C00Y 119.8(3) . . ?
C00X C01D H01D 120.9 . . ?
C01N C01D C00X 118.2(3) . . ?
C01N C01D H01D 120.9 . . ?
C00U C01E H01E 121.0 . . ?
C00U C01E C01O 118.0(3) . . ?
C01O C01E H01E 121.0 . . ?
C019 C01F H01F 119.4 . . ?
C01H C01F C019 121.2(3) . . ?
C01H C01F H01F 119.4 . . ?
N00H C01G H01C 108.9 . . ?
N00H C01G H01G 108.9 . . ?
N00H C01G C01P 113.5(3) . . ?
H01C C01G H01G 107.7 . . ?
C01P C01G H01C 108.9 . . ?
C01P C01G H01G 108.9 . . ?
C015 C01H H01H 119.4 . . ?
C01F C01H C015 121.1(3) . . ?
C01F C01H H01H 119.4 . . ?
C01A C01I H01I 119.5 . . ?
C01K C01I C01A 121.0(3) . . ?
C01K C01I H01I 119.5 . . ?
C00I B01J C00O 101.54(19) . . ?
C00J B01J C00I 112.4(2) . . ?
C00J B01J C00K 109.2(2) . . ?
C00J B01J C00O 106.4(2) . . ?
C00K B01J C00I 113.4(2) . . ?
C00K B01J C00O 113.54(19) . . ?
C01I C01K C01L 118.6(3) . . ?
C01I C01K C01Q 120.5(4) . . ?
C01L C01K C01Q 120.8(3) . . ?
C01B C01L H01L 119.4 . . ?
C01K C01L C01B 121.1(3) . . ?
C01K C01L H01L 119.4 . . ?
N00H C01M H01J 109.2 . . ?
N00H C01M H01K 109.2 . . ?
N00H C01M C01R 112.0(3) . . ?
H01J C01M H01K 107.9 . . ?
C01R C01M H01J 109.2 . . ?
C01R C01M H01K 109.2 . . ?
C01D C01N H01N 119.3 . . ?
C01D C01N C01O 121.3(3) . . ?
C01O C01N H01N 119.3 . . ?
C01E C01O H01O 119.5 . . ?
C01N C01O C01E 120.9(3) . . ?
C01N C01O H01O 119.5 . . ?
C01G C01P H01M 109.5 . . ?
C01G C01P H01P 109.5 . . ?
C01G C01P H01Q 109.5 . . ?
H01M C01P H01P 109.5 . . ?
H01M C01P H01Q 109.5 . . ?
H01P C01P H01Q 109.5 . . ?
C01K C01Q H01R 109.5 . . ?
C01K C01Q H01S 109.5 . . ?
C01K C01Q H01T 109.5 . . ?
H01R C01Q H01S 109.5 . . ?
H01R C01Q H01T 109.5 . . ?
H01S C01Q H01T 109.5 . . ?
C01M C01R H01U 109.5 . . ?
C01M C01R H01V 109.5 . . ?
C01M C01R H01W 109.5 . . ?
H01U C01R H01V 109.5 . . ?
H01U C01R H01W 109.5 . . ?
H01V C01R H01W 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
P001 N00H C01G C01P 86.4(3) . . . . ?
P001 N00H C01M C01R 119.5(3) . . . . ?
P001 C00T C00U C00X -41.5(2) . . . . ?
P001 C00T C00U C01E 135.4(3) . . . . ?
P001 C00T C014 C00V 38.1(2) . . . . ?
P001 C00T C014 C015 -143.9(3) . . . . ?
P001 C00W C00X C00U 41.3(2) . . . . ?
P001 C00W C00X C01D -135.6(3) . . . . ?
F002 C00L C018 F00C 1.2(4) . . . . ?
F002 C00L C018 C017 -176.1(2) . . . . ?
F003 C00P C013 F008 1.6(3) . . . . ?
F003 C00P C013 C017 178.5(2) . . . . ?
F004 C00Q C00Z F00A -1.0(4) . . . . ?
F004 C00Q C00Z C016 177.9(2) . . . . ?
F005 C00R C010 F009 -0.4(4) . . . . ?
F005 C00R C010 C012 179.4(2) . . . . ?
F006 C00Y C01C F00D 1.5(4) . . . . ?
F006 C00Y C01C C016 -176.8(2) . . . . ?
F007 C00S C011 F00B -1.0(4) . . . . ?
F007 C00S C011 C012 -179.8(2) . . . . ?
F008 C013 C017 F00E -2.1(4) . . . . ?
F008 C013 C017 C018 174.9(2) . . . . ?
F009 C010 C012 F00F 1.5(4) . . . . ?
F009 C010 C012 C011 179.8(2) . . . . ?
F00A C00Z C016 F00G -0.8(4) . . . . ?
F00A C00Z C016 C01C 178.1(2) . . . . ?
F00B C011 C012 F00F -0.1(4) . . . . ?
F00B C011 C012 C010 -178.4(2) . . . . ?
F00E C017 C018 F00C 0.3(4) . . . . ?
F00E C017 C018 C00L 177.6(2) . . . . ?
F00G C016 C01C F00D 1.0(4) . . . . ?
F00G C016 C01C C00Y 179.3(3) . . . . ?
N00H P001 C00N C00J -112.3(2) . . . . ?
N00H P001 C00N C00M 66.5(2) . . . . ?
N00H P001 C00T C00U 176.26(15) . . . . ?
N00H P001 C00T C014 68.44(19) . . . . ?
N00H P001 C00W C00V -62.3(2) . . . . ?
N00H P001 C00W C00X -170.63(15) . . . . ?
C00I C00R C010 F009 180.0(2) . . . . ?
C00I C00R C010 C012 -0.3(4) . . . . ?
C00I C00S C011 F00B 178.0(2) . . . . ?
C00I C00S C011 C012 -0.8(4) . . . . ?
C00K C00L C018 F00C 178.3(2) . . . . ?
C00K C00L C018 C017 1.1(4) . . . . ?
C00K C00P C013 F008 -175.0(2) . . . . ?
C00K C00P C013 C017 1.9(4) . . . . ?
C00L C00K C00P F003 -176.7(2) . . . . ?
C00L C00K C00P C013 -0.3(3) . . . . ?
C00L C00K B01J C00I -168.7(2) . . . . ?
C00L C00K B01J C00J 65.1(3) . . . . ?
C00L C00K B01J C00O -53.5(3) . . . . ?
C00M C01A C01I C01K 0.4(4) . . . . ?
C00M C01B C01L C01K -0.2(4) . . . . ?
C00N P001 N00H C01G 52.1(2) . . . . ?
C00N P001 N00H C01M -136.2(2) . . . . ?
C00N P001 C00T C00U -56.51(18) . . . . ?
C00N P001 C00T C014 -164.33(16) . . . . ?
C00N P001 C00W C00V 166.76(15) . . . . ?
C00N P001 C00W C00X 58.47(18) . . . . ?
C00N C00J B01J C00I -119.5(3) . . . . ?
C00N C00J B01J C00K 7.2(4) . . . . ?
C00N C00J B01J C00O 130.2(3) . . . . ?
C00N C00M C01A C01I 178.4(2) . . . . ?
C00N C00M C01B C01L -178.4(2) . . . . ?
C00O C00Q C00Z F00A -179.6(2) . . . . ?
C00O C00Q C00Z C016 -0.7(4) . . . . ?
C00O C00Y C01C F00D 179.8(2) . . . . ?
C00O C00Y C01C C016 1.5(4) . . . . ?
C00P C00K C00L F002 175.8(2) . . . . ?
C00P C00K C00L C018 -1.2(4) . . . . ?
C00P C00K B01J C00I 18.7(3) . . . . ?
C00P C00K B01J C00J -107.5(3) . . . . ?
C00P C00K B01J C00O 133.9(2) . . . . ?
C00P C013 C017 F00E -179.0(2) . . . . ?
C00P C013 C017 C018 -2.0(4) . . . . ?
C00Q C00O C00Y F006 175.4(2) . . . . ?
C00Q C00O C00Y C01C -2.7(4) . . . . ?
C00Q C00O B01J C00I -65.0(3) . . . . ?
C00Q C00O B01J C00J 52.7(3) . . . . ?
C00Q C00O B01J C00K 172.9(2) . . . . ?
C00Q C00Z C016 F00G -179.6(2) . . . . ?
C00Q C00Z C016 C01C -0.8(4) . . . . ?
C00R C00I C00S F007 179.6(2) . . . . ?
C00R C00I C00S C011 0.5(4) . . . . ?
C00R C00I B01J C00J -4.1(4) . . . . ?
C00R C00I B01J C00K -128.6(3) . . . . ?
C00R C00I B01J C00O 109.2(3) . . . . ?
C00R C010 C012 F00F -178.3(2) . . . . ?
C00R C010 C012 C011 0.0(4) . . . . ?
C00S C00I C00R F005 -179.6(2) . . . . ?
C00S C00I C00R C010 0.0(4) . . . . ?
C00S C00I B01J C00J -178.6(2) . . . . ?
C00S C00I B01J C00K 56.9(3) . . . . ?
C00S C00I B01J C00O -65.3(3) . . . . ?
C00S C011 C012 F00F 178.7(2) . . . . ?
C00S C011 C012 C010 0.4(4) . . . . ?
C00T P001 N00H C01G -177.37(18) . . . . ?
C00T P001 N00H C01M -5.7(3) . . . . ?
C00T P001 C00N C00J 117.4(2) . . . . ?
C00T P001 C00N C00M -63.9(2) . . . . ?
C00T P001 C00W C00V 52.39(16) . . . . ?
C00T P001 C00W C00X -55.90(16) . . . . ?
C00T C00U C00X C00W -0.2(3) . . . . ?
C00T C00U C00X C01D 177.1(2) . . . . ?
C00T C00U C01E C01O -177.0(3) . . . . ?
C00T C014 C015 C01H -178.6(3) . . . . ?
C00U C00T C014 C00V -61.4(3) . . . . ?
C00U C00T C014 C015 116.6(3) . . . . ?
C00U C00X C01D C01N 0.4(4) . . . . ?
C00U C01E C01O C01N 0.6(5) . . . . ?
C00V C00W C00X C00U -59.5(3) . . . . ?
C00V C00W C00X C01D 123.5(3) . . . . ?
C00V C014 C015 C01H -0.7(4) . . . . ?
C00V C019 C01F C01H -0.9(4) . . . . ?
C00W P001 N00H C01G -80.7(2) . . . . ?
C00W P001 N00H C01M 90.9(3) . . . . ?
C00W P001 C00N C00J 24.3(2) . . . . ?
C00W P001 C00N C00M -156.95(17) . . . . ?
C00W P001 C00T C00U 55.87(16) . . . . ?
C00W P001 C00T C014 -51.94(17) . . . . ?
C00W C00V C014 C00T 1.7(3) . . . . ?
C00W C00V C014 C015 -176.5(2) . . . . ?
C00W C00V C019 C01F 176.8(3) . . . . ?
C00W C00X C01D C01N 177.1(3) . . . . ?
C00X C00U C01E C01O -0.4(4) . . . . ?
C00X C01D C01N C01O -0.2(5) . . . . ?
C00Y C00O C00Q F004 -176.2(2) . . . . ?
C00Y C00O C00Q C00Z 2.4(4) . . . . ?
C00Y C00O B01J C00I 110.0(3) . . . . ?
C00Y C00O B01J C00J -132.2(3) . . . . ?
C00Y C00O B01J C00K -12.0(4) . . . . ?
C00Z C016 C01C F00D -177.9(3) . . . . ?
C00Z C016 C01C C00Y 0.4(4) . . . . ?
C013 C017 C018 F00C -176.7(2) . . . . ?
C013 C017 C018 C00L 0.6(4) . . . . ?
C014 C00T C00U C00X 60.6(3) . . . . ?
C014 C00T C00U C01E -122.5(3) . . . . ?
C014 C00V C00W P001 -40.2(2) . . . . ?
C014 C00V C00W C00X 58.7(3) . . . . ?
C014 C00V C019 C01F -0.2(4) . . . . ?
C014 C015 C01H C01F -0.4(4) . . . . ?
C019 C00V C00W P001 142.6(3) . . . . ?
C019 C00V C00W C00X -118.5(3) . . . . ?
C019 C00V C014 C00T 179.2(2) . . . . ?
C019 C00V C014 C015 1.0(4) . . . . ?
C019 C01F C01H C015 1.2(5) . . . . ?
C01A C00M C00N P001 73.3(3) . . . . ?
C01A C00M C00N C00J -108.1(3) . . . . ?
C01A C00M C01B C01L 3.4(4) . . . . ?
C01A C01I C01K C01L 2.8(4) . . . . ?
C01A C01I C01K C01Q -175.5(3) . . . . ?
C01B C00M C00N P001 -104.8(2) . . . . ?
C01B C00M C00N C00J 73.8(4) . . . . ?
C01B C00M C01A C01I -3.5(4) . . . . ?
C01D C01N C01O C01E -0.3(5) . . . . ?
C01E C00U C00X C00W -177.4(2) . . . . ?
C01E C00U C00X C01D -0.1(4) . . . . ?
C01G N00H C01M C01R -68.8(4) . . . . ?
C01I C01K C01L C01B -2.9(4) . . . . ?
B01J C00I C00R F005 5.6(4) . . . . ?
B01J C00I C00R C010 -174.8(2) . . . . ?
B01J C00I C00S F007 -5.2(3) . . . . ?
B01J C00I C00S C011 175.7(2) . . . . ?
B01J C00J C00N P001 -178.4(2) . . . . ?
B01J C00J C00N C00M 3.1(5) . . . . ?
B01J C00K C00L F002 2.3(3) . . . . ?
B01J C00K C00L C018 -174.8(2) . . . . ?
B01J C00K C00P F003 -3.6(4) . . . . ?
B01J C00K C00P C013 172.8(2) . . . . ?
B01J C00O C00Q F004 -0.5(3) . . . . ?
B01J C00O C00Q C00Z 178.1(2) . . . . ?
B01J C00O C00Y F006 0.1(4) . . . . ?
B01J C00O C00Y C01C -178.1(3) . . . . ?
C01M N00H C01G C01P -86.0(3) . . . . ?
C01Q C01K C01L C01B 175.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
