#------------------------------------------------------------------------------
#$Date: 2024-10-04 20:22:16 +0200 (Fri 04 de Oct de 2024) $
#$Revision: 295056 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717161
loop_
_publ_author_name
'Calder, Ethan D. E.'
'Male, Louise'
'Jupp, Andrew R.'
_publ_section_title
;
 Accessing five- and seven-membered phosphorus-based heterocycles
 via cycloaddition reactions of azophosphines.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15032
_journal_page_last               15039
_journal_paper_doi               10.1039/d4dt02248c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C51 H49 B F15 N2 O8 P, 0.5(C6 H14)'
_chemical_formula_sum            'C54 H56 B F15 N2 O8 P'
_chemical_formula_weight         1187.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-17 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.4583(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   45.26149(17)
_cell_length_b                   14.39164(5)
_cell_length_c                   18.01887(8)
_cell_measurement_reflns_used    119610
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.201022395617183
_cell_measurement_theta_min      0.8823401009398892
_cell_volume                     11503.33(8)
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction
;
DIALS 3.12.1-2-g1c07bc2b3-release (Winter, G. et al., 2018)
dials.scale (Beilsten-Edmands, J. et al., 2020)
XIA2 3.12.0 (Winter, G., 2010)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            348690
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         28.581
_diffrn_reflns_theta_min         1.118
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9951097629907026
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
DIALS 3.12.1-2-g1c07bc2b3-release
Scaling & analysis of unmerged intensities, 
absorption correction using spherical harmonics
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       needle
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1506
_refine_ls_number_reflns         32216
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0939P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19962
_reflns_number_total             32216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02248c2.cif
_cod_data_source_block           edec_141_a
_cod_database_code               7717161
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.966
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.84012
 0.15988
2. Restrained distances
 C201-C202 = C202-C203 = C203-C204 = C204-C205 = C205-C26A
 1.52 with sigma of 0.02
 C21A-C202 = C206-C205
 1.52 with sigma of 0.02
 C202-C204 = C203-C205
 2.54 with sigma of 0.04
 C201-C203 = C204-C26A = C204-C206 = C21A-C203
 2.53 with sigma of 0.04
3. Rigid bond restraints
 C21A, C26A, C201, C202, C203, C204, C205, C206
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C21A \\sim C26A \\sim C201 \\sim C202 \\sim C203 \\sim C204 \\sim C205 \\sim
C206: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
5. Others
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(H20F)=Sof(H20G)=1-FVAR(1)
 Sof(C201)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(H20D)=Sof(H20E)=FVAR(1)
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(H20N)=Sof(H20O)=1-FVAR(2)
 Sof(H20L)=Sof(H20M)=Sof(C206)=Sof(H20P)=Sof(H20Q)=Sof(H20R)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C30(H30A,H30B), C32(H32A,H32B), C122(H12D,
 H12E), C124(H12I,H12J), C130(H13D,H13E), C132(H13I,H13J), C202(H20F,H20G),
 C202(H20D,H20E), C203(H20H,H20I), C204(H20J,H20K), C205(H20N,H20O), C205(H20L,
 H20M)
6.b Me refined with riding coordinates:
 C21A(H21A,H21B,H21C), C26A(H26A,H26B,H26C), C201(H20A,H20B,H20C), C206(H20P,
 H20Q,H20R)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C103(H103), C105(H105)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F),
 C109(H10G,H10H,H10I), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C113(H11J,
 H11K,H11L), C115(H11M,H11N,H11O), C116(H11P,H11Q,H11R), C117(H11S,H11T,H11U),
 C123(H12F,H12G,H12H), C125(H12K,H12L,H12M), C131(H13F,H13G,H13H), C133(H13K,
 H13L,H13M)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
B1 B 0.92001(5) 0.51078(15) 0.28088(13) 0.0413(5) Uani 1 1 d . . . . .
C1 C 0.87735(4) 1.00360(13) 0.22693(11) 0.0402(4) Uani 1 1 d . . . . .
C2 C 0.90359(4) 1.01458(13) 0.19806(12) 0.0419(4) Uani 1 1 d . . . . .
C3 C 0.92758(5) 1.06014(15) 0.24323(13) 0.0512(5) Uani 1 1 d . . . . .
H3 H 0.945801 1.067624 0.225248 0.061 Uiso 1 1 calc R U . . .
C4 C 0.92578(6) 1.09514(15) 0.31391(13) 0.0562(6) Uani 1 1 d . . . . .
C5 C 0.89863(6) 1.08700(16) 0.33815(14) 0.0580(6) Uani 1 1 d . . . . .
H5 H 0.896864 1.114274 0.385081 0.070 Uiso 1 1 calc R U . . .
C6 C 0.87406(5) 1.04067(14) 0.29652(13) 0.0486(5) Uani 1 1 d . . . . .
C7 C 0.90579(5) 0.98027(16) 0.12008(13) 0.0504(5) Uani 1 1 d . . . . .
H7A H 0.924057 1.005356 0.106096 0.076 Uiso 1 1 calc R U . . .
H7B H 0.888062 1.000964 0.083291 0.076 Uiso 1 1 calc R U . . .
H7C H 0.906666 0.912225 0.120268 0.076 Uiso 1 1 calc R U . . .
C8 C 0.84520(6) 1.03279(18) 0.32689(15) 0.0638(6) Uani 1 1 d . . . . .
H8A H 0.834715 1.092734 0.321545 0.096 Uiso 1 1 calc R U . . .
H8B H 0.850067 1.015249 0.380485 0.096 Uiso 1 1 calc R U . . .
H8C H 0.832165 0.985295 0.298249 0.096 Uiso 1 1 calc R U . . .
C9 C 0.95308(7) 1.1398(2) 0.36392(16) 0.0808(9) Uani 1 1 d . . . . .
H9A H 0.946540 1.192417 0.391186 0.121 Uiso 1 1 calc R U . . .
H9B H 0.966989 1.161760 0.332438 0.121 Uiso 1 1 calc R U . . .
H9C H 0.963302 1.093955 0.400404 0.121 Uiso 1 1 calc R U . . .
C10 C 0.80183(5) 0.73448(15) 0.17630(14) 0.0520(5) Uani 1 1 d . . . . .
C11 C 0.82161(6) 0.65733(17) 0.21995(17) 0.0628(6) Uani 1 1 d . . . . .
H11A H 0.809332 0.618496 0.246723 0.094 Uiso 1 1 calc R U . . .
H11B H 0.838075 0.685468 0.256622 0.094 Uiso 1 1 calc R U . . .
H11C H 0.830009 0.618931 0.184263 0.094 Uiso 1 1 calc R U . . .
C12 C 0.79119(6) 0.79926(19) 0.23242(16) 0.0648(6) Uani 1 1 d . . . . .
H12A H 0.808577 0.831489 0.262603 0.097 Uiso 1 1 calc R U . . .
H12B H 0.781015 0.763020 0.265980 0.097 Uiso 1 1 calc R U . . .
H12C H 0.777117 0.844990 0.204792 0.097 Uiso 1 1 calc R U . . .
C13 C 0.77425(6) 0.69039(18) 0.12286(19) 0.0709(7) Uani 1 1 d . . . . .
H13A H 0.761579 0.739642 0.095630 0.106 Uiso 1 1 calc R U . . .
H13B H 0.762504 0.654123 0.152813 0.106 Uiso 1 1 calc R U . . .
H13C H 0.781265 0.649563 0.086401 0.106 Uiso 1 1 calc R U . . .
C14 C 0.83202(5) 0.75245(16) 0.03398(13) 0.0503(5) Uani 1 1 d . . . . .
C15 C 0.80399(6) 0.7597(2) -0.03104(16) 0.0686(7) Uani 1 1 d . . . . .
H15A H 0.786615 0.731173 -0.015031 0.103 Uiso 1 1 calc R U . . .
H15B H 0.807987 0.727326 -0.075853 0.103 Uiso 1 1 calc R U . . .
H15C H 0.799641 0.825273 -0.043332 0.103 Uiso 1 1 calc R U . . .
C16 C 0.84157(6) 0.65086(17) 0.04510(17) 0.0650(7) Uani 1 1 d . . . . .
H16A H 0.857798 0.645249 0.089838 0.097 Uiso 1 1 calc R U . . .
H16B H 0.848757 0.628847 0.000350 0.097 Uiso 1 1 calc R U . . .
H16C H 0.824303 0.613265 0.052246 0.097 Uiso 1 1 calc R U . . .
C17 C 0.85729(5) 0.80933(18) 0.01192(14) 0.0584(6) Uani 1 1 d . . . . .
H17A H 0.852156 0.875490 0.011727 0.088 Uiso 1 1 calc R U . . .
H17B H 0.859919 0.790816 -0.038705 0.088 Uiso 1 1 calc R U . . .
H17C H 0.876073 0.798288 0.048544 0.088 Uiso 1 1 calc R U . . .
C18 C 0.82806(4) 0.98545(14) 0.13804(12) 0.0434(4) Uani 1 1 d . . . . .
C19 C 0.80798(4) 0.92086(14) 0.10076(13) 0.0466(5) Uani 1 1 d . . . . .
C20 C 0.82495(5) 1.09015(14) 0.13568(13) 0.0468(5) Uani 1 1 d . . . . .
C21 C 0.77855(5) 0.94417(16) 0.05445(15) 0.0569(6) Uani 1 1 d . . . . .
C22 C 0.84336(6) 1.22641(16) 0.08579(16) 0.0637(6) Uani 1 1 d . . . . .
H22A H 0.827568 1.256008 0.108698 0.076 Uiso 1 1 calc R U . . .
H22B H 0.841043 1.248571 0.032934 0.076 Uiso 1 1 calc R U . . .
C23 C 0.87373(7) 1.2516(2) 0.12956(19) 0.0784(8) Uani 1 1 d . . . . .
H23A H 0.889160 1.217563 0.109370 0.118 Uiso 1 1 calc R U . . .
H23B H 0.875098 1.235163 0.182925 0.118 Uiso 1 1 calc R U . . .
H23C H 0.876946 1.318517 0.125238 0.118 Uiso 1 1 calc R U . . .
C24 C 0.74843(6) 1.0699(2) -0.0058(3) 0.0969(12) Uani 1 1 d . . . . .
H24A H 0.732439 1.064443 0.024249 0.116 Uiso 1 1 calc R U . . .
H24B H 0.742134 1.034824 -0.053614 0.116 Uiso 1 1 calc R U . . .
C25 C 0.75378(9) 1.1687(3) -0.0219(5) 0.187(4) Uani 1 1 d . . . . .
H25A H 0.734675 1.197940 -0.045525 0.281 Uiso 1 1 calc R U . . .
H25B H 0.767982 1.172608 -0.056383 0.281 Uiso 1 1 calc R U . . .
H25C H 0.762236 1.200801 0.025489 0.281 Uiso 1 1 calc R U . . .
C26 C 0.87857(4) 0.80439(13) 0.22472(11) 0.0382(4) Uani 1 1 d . . . . .
C27 C 0.89314(4) 0.74097(14) 0.19460(11) 0.0404(4) Uani 1 1 d . . . . .
C28 C 0.91274(5) 0.67139(13) 0.22664(11) 0.0407(4) Uani 1 1 d . . . . .
C29 C 0.88324(5) 0.82179(13) 0.30846(12) 0.0429(4) Uani 1 1 d . . . . .
C30 C 0.91955(7) 0.83794(19) 0.42230(15) 0.0671(7) Uani 1 1 d . . . . .
H30A H 0.914678 0.781834 0.449310 0.081 Uiso 1 1 calc R U . . .
H30B H 0.907793 0.890837 0.436338 0.081 Uiso 1 1 calc R U . . .
C31 C 0.95240(7) 0.8582(2) 0.4428(2) 0.0871(9) Uani 1 1 d . . . . .
H31A H 0.963713 0.807288 0.425517 0.131 Uiso 1 1 calc R U . . .
H31B H 0.958434 0.864470 0.497938 0.131 Uiso 1 1 calc R U . . .
H31C H 0.956701 0.916282 0.418605 0.131 Uiso 1 1 calc R U . . .
C32 C 0.95405(5) 0.74224(18) 0.18477(15) 0.0588(6) Uani 1 1 d . U . . .
H32A H 0.938795 0.761691 0.140190 0.071 Uiso 1 1 calc R U . . .
H32B H 0.971747 0.718323 0.166095 0.071 Uiso 1 1 calc R U . . .
C33 C 0.96350(7) 0.8255(2) 0.2336(2) 0.0880(10) Uani 1 1 d . U . . .
H33A H 0.974318 0.869010 0.206759 0.132 Uiso 1 1 calc R U . . .
H33B H 0.976740 0.805856 0.280825 0.132 Uiso 1 1 calc R U . . .
H33C H 0.945606 0.856090 0.245207 0.132 Uiso 1 1 calc R U . . .
C34 C 0.89481(5) 0.44169(14) 0.30785(12) 0.0456(5) Uani 1 1 d . . . . .
C35 C 0.89889(5) 0.38828(16) 0.37263(14) 0.0527(5) Uani 1 1 d . . . . .
C36 C 0.87703(6) 0.32993(17) 0.39068(16) 0.0631(6) Uani 1 1 d . . . . .
C37 C 0.84958(7) 0.32380(18) 0.34353(19) 0.0699(7) Uani 1 1 d . . . . .
C38 C 0.84441(6) 0.37396(19) 0.27687(18) 0.0671(7) Uani 1 1 d . . . . .
C39 C 0.86698(5) 0.42975(15) 0.26051(14) 0.0521(5) Uani 1 1 d . . . . .
C40 C 0.94695(4) 0.54422(13) 0.35146(11) 0.0394(4) Uani 1 1 d . . . . .
C41 C 0.93938(5) 0.58170(14) 0.41592(12) 0.0432(4) Uani 1 1 d . . . . .
C42 C 0.95999(5) 0.61479(15) 0.47686(12) 0.0472(5) Uani 1 1 d . . . . .
C43 C 0.99000(5) 0.61397(14) 0.47529(12) 0.0469(5) Uani 1 1 d . . . . .
C44 C 0.99894(5) 0.57855(13) 0.41233(12) 0.0432(4) Uani 1 1 d . . . . .
C45 C 0.97775(5) 0.54590(13) 0.35267(11) 0.0405(4) Uani 1 1 d . . . . .
C46 C 0.93164(5) 0.45485(14) 0.21288(11) 0.0415(4) Uani 1 1 d . . . . .
C47 C 0.94744(5) 0.37274(14) 0.22950(11) 0.0436(4) Uani 1 1 d . . . . .
C48 C 0.95680(5) 0.31592(14) 0.17707(13) 0.0479(5) Uani 1 1 d . . . . .
C49 C 0.95055(6) 0.34120(16) 0.10213(13) 0.0549(5) Uani 1 1 d . . . . .
C50 C 0.93483(6) 0.42081(17) 0.08234(12) 0.0567(6) Uani 1 1 d . . . . .
C51 C 0.92557(5) 0.47575(15) 0.13614(12) 0.0483(5) Uani 1 1 d . . . . .
F1 F 0.92510(3) 0.39012(10) 0.42386(8) 0.0612(3) Uani 1 1 d . . . . .
F2 F 0.88274(4) 0.27894(12) 0.45469(10) 0.0849(5) Uani 1 1 d . . . . .
F3 F 0.82778(4) 0.26808(14) 0.36082(12) 0.0993(6) Uani 1 1 d . . . . .
F4 F 0.81756(3) 0.36708(12) 0.22828(12) 0.0867(5) Uani 1 1 d . . . . .
F5 F 0.86075(3) 0.47223(9) 0.19179(8) 0.0610(3) Uani 1 1 d . . . . .
F6 F 0.90991(3) 0.58721(9) 0.42161(8) 0.0575(3) Uani 1 1 d . . . . .
F7 F 0.95054(3) 0.65058(10) 0.53746(7) 0.0645(4) Uani 1 1 d . . . . .
F8 F 1.01024(3) 0.64653(10) 0.53405(7) 0.0617(3) Uani 1 1 d . . . . .
F9 F 1.02852(3) 0.57573(9) 0.40970(8) 0.0585(3) Uani 1 1 d . . . . .
F10 F 0.98862(3) 0.51496(9) 0.29253(7) 0.0515(3) Uani 1 1 d . . . . .
F11 F 0.95499(3) 0.34536(9) 0.30262(7) 0.0574(3) Uani 1 1 d . . . . .
F12 F 0.97203(3) 0.23699(9) 0.19834(8) 0.0605(3) Uani 1 1 d . . . . .
F13 F 0.95972(4) 0.28770(11) 0.05007(8) 0.0790(5) Uani 1 1 d . . . . .
F14 F 0.92771(5) 0.44646(12) 0.00845(8) 0.0853(5) Uani 1 1 d . . . . .
F15 F 0.90916(4) 0.55136(10) 0.10941(7) 0.0634(4) Uani 1 1 d . . . . .
N1 N 0.85274(4) 0.95209(11) 0.18198(10) 0.0410(4) Uani 1 1 d . . . . .
N2 N 0.85331(3) 0.85258(11) 0.18006(10) 0.0401(4) Uani 1 1 d . . . . .
O1 O 0.81163(4) 1.13255(11) 0.17589(12) 0.0680(5) Uani 1 1 d . . . . .
O2 O 0.84022(3) 1.12483(10) 0.08695(9) 0.0514(4) Uani 1 1 d . . . . .
O3 O 0.75806(4) 0.88989(12) 0.03488(12) 0.0699(5) Uani 1 1 d . . . . .
O4 O 0.77699(4) 1.03405(12) 0.03691(14) 0.0829(6) Uani 1 1 d . . . . .
O5 O 0.86293(4) 0.82982(11) 0.34267(9) 0.0556(4) Uani 1 1 d . . . . .
O6 O 0.91226(3) 0.82285(11) 0.34052(9) 0.0530(4) Uani 1 1 d . . . . .
O7 O 0.94159(3) 0.66755(10) 0.22330(8) 0.0467(3) Uani 1 1 d . . . . .
O8 O 0.90207(3) 0.59836(9) 0.25422(8) 0.0415(3) Uani 1 1 d . . . . .
P1 P 0.82316(2) 0.80811(4) 0.12077(3) 0.04202(12) Uani 1 1 d . . . . .
B101 B 0.57989(5) 0.98122(14) -0.13567(12) 0.0382(4) Uani 1 1 d . . . . .
C101 C 0.62065(4) 0.48699(13) -0.14586(11) 0.0392(4) Uani 1 1 d . . . . .
C102 C 0.59464(4) 0.47772(13) -0.20192(12) 0.0409(4) Uani 1 1 d . . . . .
C103 C 0.56981(5) 0.43431(15) -0.18248(14) 0.0498(5) Uani 1 1 d . . . . .
H103 H 0.551733 0.428647 -0.219395 0.060 Uiso 1 1 calc R U . . .
C104 C 0.57087(6) 0.39900(15) -0.11022(14) 0.0539(6) Uani 1 1 d . . . . .
C105 C 0.59762(6) 0.40455(15) -0.05788(13) 0.0537(6) Uani 1 1 d . . . . .
H105 H 0.598720 0.376922 -0.009524 0.064 Uiso 1 1 calc R U . . .
C106 C 0.62300(5) 0.44906(14) -0.07332(12) 0.0463(5) Uani 1 1 d . . . . .
C107 C 0.59346(5) 0.51169(16) -0.28137(13) 0.0509(5) Uani 1 1 d . . . . .
H10A H 0.611024 0.488292 -0.299804 0.076 Uiso 1 1 calc R U . . .
H10B H 0.593623 0.579778 -0.281775 0.076 Uiso 1 1 calc R U . . .
H10C H 0.574976 0.489133 -0.314303 0.076 Uiso 1 1 calc R U . . .
C108 C 0.65130(6) 0.45396(17) -0.01361(14) 0.0602(6) Uani 1 1 d . . . . .
H10D H 0.660637 0.392310 -0.006695 0.090 Uiso 1 1 calc R U . . .
H10E H 0.646360 0.474817 0.034243 0.090 Uiso 1 1 calc R U . . .
H10F H 0.665380 0.497967 -0.029433 0.090 Uiso 1 1 calc R U . . .
C109 C 0.54317(7) 0.3567(2) -0.08898(18) 0.0756(9) Uani 1 1 d . . . . .
H10G H 0.528339 0.342476 -0.135052 0.113 Uiso 1 1 calc R U . . .
H10H H 0.534437 0.400844 -0.057919 0.113 Uiso 1 1 calc R U . . .
H10I H 0.548753 0.299459 -0.060197 0.113 Uiso 1 1 calc R U . . .
C110 C 0.69862(4) 0.75060(15) -0.12109(13) 0.0477(5) Uani 1 1 d . . . . .
C111 C 0.71011(5) 0.68548(17) -0.05401(15) 0.0597(6) Uani 1 1 d . . . . .
H11D H 0.724359 0.640758 -0.068150 0.090 Uiso 1 1 calc R U . . .
H11E H 0.693044 0.652047 -0.040605 0.090 Uiso 1 1 calc R U . . .
H11F H 0.720249 0.722076 -0.010474 0.090 Uiso 1 1 calc R U . . .
C112 C 0.72557(5) 0.79582(18) -0.14713(17) 0.0639(6) Uani 1 1 d . . . . .
H11G H 0.718241 0.841472 -0.186882 0.096 Uiso 1 1 calc R U . . .
H11H H 0.737273 0.747898 -0.167033 0.096 Uiso 1 1 calc R U . . .
H11I H 0.738392 0.826955 -0.104077 0.096 Uiso 1 1 calc R U . . .
C113 C 0.67900(5) 0.82752(16) -0.09451(16) 0.0587(6) Uani 1 1 d . . . . .
H11J H 0.662843 0.798665 -0.073516 0.088 Uiso 1 1 calc R U . . .
H11K H 0.670185 0.866758 -0.137701 0.088 Uiso 1 1 calc R U . . .
H11L H 0.691597 0.865667 -0.055542 0.088 Uiso 1 1 calc R U . . .
C114 C 0.66801(5) 0.73446(16) -0.29279(13) 0.0495(5) Uani 1 1 d . . . . .
C115 C 0.69607(6) 0.7264(2) -0.32961(16) 0.0679(7) Uani 1 1 d . . . . .
H11M H 0.701054 0.660666 -0.334436 0.102 Uiso 1 1 calc R U . . .
H11N H 0.713160 0.758162 -0.297801 0.102 Uiso 1 1 calc R U . . .
H11O H 0.691725 0.755156 -0.379895 0.102 Uiso 1 1 calc R U . . .
C116 C 0.64217(6) 0.67842(18) -0.34117(14) 0.0587(6) Uani 1 1 d . . . . .
H11P H 0.623442 0.690010 -0.323204 0.088 Uiso 1 1 calc R U . . .
H11Q H 0.646999 0.612018 -0.336835 0.088 Uiso 1 1 calc R U . . .
H11R H 0.639642 0.697597 -0.394245 0.088 Uiso 1 1 calc R U . . .
C117 C 0.65846(6) 0.83609(16) -0.29106(16) 0.0602(6) Uani 1 1 d . . . . .
H11S H 0.675556 0.873332 -0.265176 0.090 Uiso 1 1 calc R U . . .
H11T H 0.641796 0.841361 -0.263910 0.090 Uiso 1 1 calc R U . . .
H11U H 0.651886 0.858797 -0.342999 0.090 Uiso 1 1 calc R U . . .
C118 C 0.67030(4) 0.50116(13) -0.18397(11) 0.0407(4) Uani 1 1 d . . . . .
C119 C 0.69067(4) 0.56460(13) -0.20193(13) 0.0445(4) Uani 1 1 d . . . . .
C120 C 0.67306(5) 0.39650(14) -0.18327(12) 0.0434(4) Uani 1 1 d . . . . .
C121 C 0.72002(5) 0.54092(16) -0.21840(15) 0.0563(6) Uani 1 1 d . . . . .
C122 C 0.65583(6) 0.26127(16) -0.25398(16) 0.0664(7) Uani 1 1 d . . . . .
H12D H 0.671109 0.231477 -0.214156 0.080 Uiso 1 1 calc R U . . .
H12E H 0.659131 0.240275 -0.304014 0.080 Uiso 1 1 calc R U . . .
C123 C 0.62503(7) 0.2358(2) -0.2444(2) 0.0899(10) Uani 1 1 d . . . . .
H12F H 0.610119 0.269802 -0.281414 0.135 Uiso 1 1 calc R U . . .
H12G H 0.622637 0.252026 -0.193090 0.135 Uiso 1 1 calc R U . . .
H12H H 0.621988 0.168868 -0.252355 0.135 Uiso 1 1 calc R U . . .
C124 C 0.75046(7) 0.4184(2) -0.2527(2) 0.0840(10) Uani 1 1 d . . . . .
H12I H 0.754472 0.447309 -0.299565 0.101 Uiso 1 1 calc R U . . .
H12J H 0.767161 0.434463 -0.210275 0.101 Uiso 1 1 calc R U . . .
C125 C 0.74791(9) 0.3173(2) -0.2616(4) 0.139(2) Uani 1 1 d . . . . .
H12K H 0.732409 0.302537 -0.306248 0.208 Uiso 1 1 calc R U . . .
H12L H 0.742303 0.290141 -0.216478 0.208 Uiso 1 1 calc R U . . .
H12M H 0.767304 0.291701 -0.268019 0.208 Uiso 1 1 calc R U . . .
C126 C 0.62082(4) 0.68634(12) -0.14811(11) 0.0361(4) Uani 1 1 d . . . . .
C127 C 0.60623(4) 0.74908(13) -0.19367(11) 0.0367(4) Uani 1 1 d . . . . .
C128 C 0.58690(4) 0.81921(13) -0.18147(10) 0.0378(4) Uani 1 1 d . . . . .
C129 C 0.61693(4) 0.67103(13) -0.06768(12) 0.0407(4) Uani 1 1 d . . . . .
C130 C 0.58100(6) 0.66177(17) 0.01141(14) 0.0581(6) Uani 1 1 d . . . . .
H13D H 0.586057 0.718908 0.041888 0.070 Uiso 1 1 calc R U . . .
H13E H 0.592716 0.609449 0.038247 0.070 Uiso 1 1 calc R U . . .
C131 C 0.54793(6) 0.6422(2) -0.00002(19) 0.0746(8) Uani 1 1 d . . . . .
H13F H 0.536715 0.690828 -0.031773 0.112 Uiso 1 1 calc R U . . .
H13G H 0.541810 0.641026 0.049182 0.112 Uiso 1 1 calc R U . . .
H13H H 0.543611 0.581762 -0.024939 0.112 Uiso 1 1 calc R U . . .
C132 C 0.54525(5) 0.74778(17) -0.26249(13) 0.0552(6) Uani 1 1 d . . . . .
H13I H 0.560392 0.726741 -0.291635 0.066 Uiso 1 1 calc R U . . .
H13J H 0.527526 0.771068 -0.299066 0.066 Uiso 1 1 calc R U . . .
C133 C 0.53598(6) 0.66794(19) -0.2213(2) 0.0765(8) Uani 1 1 d . . . . .
H13K H 0.527354 0.619622 -0.257482 0.115 Uiso 1 1 calc R U . . .
H13L H 0.520850 0.688108 -0.192613 0.115 Uiso 1 1 calc R U . . .
H13M H 0.553571 0.642988 -0.186314 0.115 Uiso 1 1 calc R U . . .
C140 C 0.60586(5) 1.04891(14) -0.08501(12) 0.0449(5) Uani 1 1 d . . . . .
C141 C 0.60258(6) 1.10364(15) -0.02420(14) 0.0549(5) Uani 1 1 d . . . . .
C142 C 0.62526(7) 1.15980(17) 0.01489(15) 0.0695(7) Uani 1 1 d . . . . .
C143 C 0.65263(7) 1.16371(19) -0.00619(17) 0.0721(8) Uani 1 1 d . . . . .
C144 C 0.65693(5) 1.11233(18) -0.06782(17) 0.0641(7) Uani 1 1 d . . . . .
C145 C 0.63361(5) 1.05799(15) -0.10583(14) 0.0518(5) Uani 1 1 d . . . . .
C134 C 0.55310(4) 0.95068(13) -0.09236(10) 0.0376(4) Uani 1 1 d . . . . .
C135 C 0.56008(5) 0.91483(14) -0.01975(11) 0.0447(5) Uani 1 1 d . . . . .
C136 C 0.53916(6) 0.88359(15) 0.02025(12) 0.0510(5) Uani 1 1 d . . . . .
C137 C 0.50913(5) 0.88443(14) -0.01219(12) 0.0494(5) Uani 1 1 d . . . . .
C138 C 0.50072(5) 0.91747(14) -0.08480(12) 0.0442(4) Uani 1 1 d . . . . .
C139 C 0.52233(4) 0.94873(13) -0.12286(11) 0.0387(4) Uani 1 1 d . . . . .
C146 C 0.56865(4) 1.03766(13) -0.21531(11) 0.0386(4) Uani 1 1 d . . . . .
C147 C 0.55337(5) 1.12081(14) -0.21383(11) 0.0407(4) Uani 1 1 d . . . . .
C148 C 0.54411(5) 1.17859(13) -0.27529(12) 0.0446(4) Uani 1 1 d . . . . .
C149 C 0.54965(6) 1.15287(16) -0.34434(13) 0.0546(5) Uani 1 1 d . . . . .
C150 C 0.56507(6) 1.07211(16) -0.34954(13) 0.0581(6) Uani 1 1 d . . . . .
C151 C 0.57431(5) 1.01653(14) -0.28633(12) 0.0463(5) Uani 1 1 d . . . . .
F106 F 0.57666(3) 1.10464(10) 0.00195(8) 0.0643(4) Uani 1 1 d . . . . .
F107 F 0.62045(5) 1.21163(12) 0.07422(9) 0.0946(6) Uani 1 1 d . . . . .
F108 F 0.67500(4) 1.21731(13) 0.03191(12) 0.1047(7) Uani 1 1 d . . . . .
F109 F 0.68345(3) 1.11603(12) -0.09152(12) 0.0876(5) Uani 1 1 d . . . . .
F110 F 0.63911(3) 1.01469(9) -0.16861(8) 0.0581(3) Uani 1 1 d . . . . .
F101 F 0.58940(3) 0.90978(10) 0.01654(7) 0.0604(3) Uani 1 1 d . . . . .
F102 F 0.54803(4) 0.85085(11) 0.09153(7) 0.0712(4) Uani 1 1 d . . . . .
F103 F 0.48860(3) 0.85335(10) 0.02605(8) 0.0669(4) Uani 1 1 d . . . . .
F104 F 0.47129(3) 0.91919(9) -0.11795(8) 0.0581(3) Uani 1 1 d . . . . .
F105 F 0.51168(3) 0.97756(8) -0.19479(7) 0.0488(3) Uani 1 1 d . . . . .
F111 F 0.54646(3) 1.14902(8) -0.14798(7) 0.0534(3) Uani 1 1 d . . . . .
F112 F 0.52950(3) 1.25792(8) -0.26849(7) 0.0549(3) Uani 1 1 d . . . . .
F113 F 0.54100(4) 1.20742(10) -0.40510(8) 0.0814(5) Uani 1 1 d . . . . .
F114 F 0.57150(5) 1.04648(11) -0.41646(8) 0.0891(6) Uani 1 1 d . . . . .
F115 F 0.58976(3) 0.93931(9) -0.29781(7) 0.0610(4) Uani 1 1 d . . . . .
N101 N 0.64591(3) 0.53658(10) -0.16459(10) 0.0395(3) Uani 1 1 d . . . . .
N102 N 0.64589(3) 0.63612(10) -0.16778(10) 0.0385(3) Uani 1 1 d . . . . .
O101 O 0.68621(4) 0.35365(11) -0.13015(10) 0.0649(4) Uani 1 1 d . . . . .
O102 O 0.65833(3) 0.36308(9) -0.24809(9) 0.0513(4) Uani 1 1 d . . . . .
O103 O 0.74059(4) 0.59471(12) -0.21542(15) 0.0807(6) Uani 1 1 d . . . . .
O104 O 0.72164(4) 0.45125(12) -0.23713(12) 0.0689(5) Uani 1 1 d . . . . .
O105 O 0.63747(3) 0.66144(11) -0.01469(9) 0.0528(4) Uani 1 1 d . . . . .
O106 O 0.58801(3) 0.67362(10) -0.06329(9) 0.0486(3) Uani 1 1 d . . . . .
O107 O 0.55791(3) 0.82324(10) -0.21293(8) 0.0432(3) Uani 1 1 d . . . . .
O108 O 0.59766(3) 0.89280(9) -0.14444(8) 0.0396(3) Uani 1 1 d . . . . .
P101 P 0.67639(2) 0.67817(3) -0.19701(3) 0.04037(12) Uani 1 1 d . . . . .
C21A C 0.7701(5) 0.4375(15) -0.0414(8) 0.168(6) Uani 0.58(5) 1 d D U P A 2
H21A H 0.789443 0.425549 -0.056110 0.252 Uiso 0.58(5) 1 calc R U P A 2
H21B H 0.754976 0.393525 -0.067474 0.252 Uiso 0.58(5) 1 calc R U P A 2
H21C H 0.763554 0.501097 -0.055430 0.252 Uiso 0.58(5) 1 calc R U P A 2
C26A C 0.7275(10) 0.4435(17) 0.2591(8) 0.309(14) Uani 0.57(3) 1 d D U P B 2
H26A H 0.710653 0.455513 0.284641 0.463 Uiso 0.57(3) 1 calc R U P B 2
H26B H 0.735214 0.380593 0.271380 0.463 Uiso 0.57(3) 1 calc R U P B 2
H26C H 0.743546 0.488783 0.276067 0.463 Uiso 0.57(3) 1 calc R U P B 2
C201 C 0.7834(12) 0.4341(15) -0.0308(15) 0.167(9) Uani 0.42(5) 1 d D U P A 1
H20A H 0.804620 0.415765 -0.023922 0.251 Uiso 0.42(5) 1 calc R U P A 1
H20B H 0.771132 0.393530 -0.068489 0.251 Uiso 0.42(5) 1 calc R U P A 1
H20C H 0.781136 0.498668 -0.048339 0.251 Uiso 0.42(5) 1 calc R U P A 1
C202 C 0.77347(13) 0.4258(4) 0.0408(4) 0.1430(17) Uani 1 1 d D U . . .
H20F H 0.788906 0.469545 0.067294 0.172 Uiso 0.58(5) 1 calc R U P A 2
H20G H 0.780312 0.361773 0.055227 0.172 Uiso 0.58(5) 1 calc R U P A 2
H20D H 0.788087 0.464111 0.076146 0.172 Uiso 0.42(5) 1 calc R U P A 1
H20E H 0.778240 0.360623 0.056312 0.172 Uiso 0.42(5) 1 calc R U P A 1
C203 C 0.74435(11) 0.4436(3) 0.0641(3) 0.1221(13) Uani 1 1 d D U . . .
H20H H 0.729057 0.401098 0.035203 0.146 Uiso 1 1 calc R U . . .
H20I H 0.737965 0.507840 0.049203 0.146 Uiso 1 1 calc R U . . .
C204 C 0.74423(11) 0.4321(3) 0.1461(3) 0.1285(14) Uani 1 1 d D U . . .
H20J H 0.749962 0.367187 0.160335 0.154 Uiso 1 1 calc R U . . .
H20K H 0.760140 0.472745 0.174875 0.154 Uiso 1 1 calc R U . . .
C205 C 0.71619(14) 0.4524(4) 0.1711(4) 0.159(2) Uani 1 1 d D U . . .
H20N H 0.700298 0.406307 0.151504 0.191 Uiso 0.57(3) 1 calc R U P B 2
H20O H 0.708720 0.515666 0.156242 0.191 Uiso 0.57(3) 1 calc R U P B 2
H20L H 0.700530 0.410207 0.143277 0.191 Uiso 0.43(3) 1 calc R U P B 1
H20M H 0.710133 0.516446 0.154793 0.191 Uiso 0.43(3) 1 calc R U P B 1
C206 C 0.7154(3) 0.4449(6) 0.2525(7) 0.111(5) Uani 0.43(3) 1 d D U P B 1
H20P H 0.695159 0.460518 0.260318 0.166 Uiso 0.43(3) 1 calc R U P B 1
H20Q H 0.720427 0.381245 0.269815 0.166 Uiso 0.43(3) 1 calc R U P B 1
H20R H 0.730081 0.488053 0.281391 0.166 Uiso 0.43(3) 1 calc R U P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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 0.0004 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0124 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0853 0.0888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C40 B1 C34 113.30(17) . . ?
C46 B1 C34 105.47(17) . . ?
C46 B1 C40 114.96(16) . . ?
O8 B1 C34 103.53(15) . . ?
O8 B1 C40 105.52(16) . . ?
O8 B1 C46 113.62(16) . . ?
C2 C1 C6 122.75(19) . . ?
C2 C1 N1 117.83(18) . . ?
C6 C1 N1 119.41(18) . . ?
C1 C2 C7 121.82(18) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 C7 120.80(19) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 C9 120.6(2) . . ?
C5 C4 C9 121.0(2) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.5(2) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C8 123.2(2) . . ?
C5 C6 C1 116.9(2) . . ?
C5 C6 C8 119.8(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C13 109.6(2) . . ?
C11 C10 P1 112.02(15) . . ?
C12 C10 C11 109.3(2) . . ?
C12 C10 C13 109.9(2) . . ?
C12 C10 P1 106.01(15) . . ?
C13 C10 P1 109.84(18) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 108.91(16) . . ?
C16 C14 C15 109.4(2) . . ?
C16 C14 P1 113.75(18) . . ?
C17 C14 C15 108.1(2) . . ?
C17 C14 C16 109.95(19) . . ?
C17 C14 P1 106.56(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 127.55(18) . . ?
N1 C18 C19 116.32(18) . . ?
N1 C18 C20 116.12(18) . . ?
C18 C19 C21 124.12(19) . . ?
C18 C19 P1 109.09(15) . . ?
C21 C19 P1 126.77(16) . . ?
O1 C20 C18 123.0(2) . . ?
O1 C20 O2 127.12(19) . . ?
O2 C20 C18 109.74(17) . . ?
O3 C21 C19 125.2(2) . . ?
O3 C21 O4 123.9(2) . . ?
O4 C21 C19 111.0(2) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
O2 C22 H22A 110.0 . . ?
O2 C22 H22B 110.0 . . ?
O2 C22 C23 108.5(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 H24A 110.5 . . ?
C25 C24 H24B 110.5 . . ?
O4 C24 H24A 110.5 . . ?
O4 C24 H24B 110.5 . . ?
O4 C24 C25 106.3(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C29 123.51(18) . . ?
C27 C26 N2 121.02(19) . . ?
N2 C26 C29 114.77(16) . . ?
C26 C27 C28 131.8(2) . . ?
O7 C28 C27 124.65(18) . . ?
O8 C28 C27 119.30(18) . . ?
O8 C28 O7 115.51(16) . . ?
O5 C29 C26 123.93(19) . . ?
O5 C29 O6 124.3(2) . . ?
O6 C29 C26 111.66(17) . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
O6 C30 H30A 110.3 . . ?
O6 C30 H30B 110.3 . . ?
O6 C30 C31 107.1(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
O7 C32 H32A 108.8 . . ?
O7 C32 H32B 108.8 . . ?
O7 C32 C33 113.8(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 B1 126.8(2) . . ?
C35 C34 C39 113.9(2) . . ?
C39 C34 B1 119.26(19) . . ?
C34 C35 C36 123.7(2) . . ?
F1 C35 C34 121.3(2) . . ?
F1 C35 C36 115.0(2) . . ?
C37 C36 C35 119.9(2) . . ?
F2 C36 C35 120.4(3) . . ?
F2 C36 C37 119.7(2) . . ?
C36 C37 C38 119.0(2) . . ?
F3 C37 C36 120.7(3) . . ?
F3 C37 C38 120.3(3) . . ?
C39 C38 C37 119.1(3) . . ?
F4 C38 C37 120.0(2) . . ?
F4 C38 C39 120.9(3) . . ?
C38 C39 C34 124.3(2) . . ?
F5 C39 C34 120.3(2) . . ?
F5 C39 C38 115.4(2) . . ?
C41 C40 B1 119.49(17) . . ?
C41 C40 C45 113.27(19) . . ?
C45 C40 B1 127.07(17) . . ?
C42 C41 C40 124.22(19) . . ?
F6 C41 C40 119.75(19) . . ?
F6 C41 C42 116.04(17) . . ?
C43 C42 C41 120.01(19) . . ?
F7 C42 C41 120.2(2) . . ?
F7 C42 C43 119.8(2) . . ?
C42 C43 C44 118.5(2) . . ?
F8 C43 C42 120.52(19) . . ?
F8 C43 C44 121.0(2) . . ?
C45 C44 C43 119.87(19) . . ?
F9 C44 C43 119.76(19) . . ?
F9 C44 C45 120.36(18) . . ?
C44 C45 C40 124.08(18) . . ?
F10 C45 C40 120.36(18) . . ?
F10 C45 C44 115.56(17) . . ?
C47 C46 B1 119.16(17) . . ?
C47 C46 C51 113.10(18) . . ?
C51 C46 B1 127.54(18) . . ?
C48 C47 C46 125.08(19) . . ?
F11 C47 C46 118.65(17) . . ?
F11 C47 C48 116.26(18) . . ?
C49 C48 C47 119.06(19) . . ?
F12 C48 C47 121.06(19) . . ?
F12 C48 C49 119.87(19) . . ?
C50 C49 C48 118.5(2) . . ?
F13 C49 C48 120.3(2) . . ?
F13 C49 C50 121.3(2) . . ?
C49 C50 C51 121.0(2) . . ?
F14 C50 C49 119.8(2) . . ?
F14 C50 C51 119.2(2) . . ?
C50 C51 C46 123.24(19) . . ?
F15 C51 C46 121.04(18) . . ?
F15 C51 C50 115.69(18) . . ?
C18 N1 C1 127.87(16) . . ?
C18 N1 N2 111.40(16) . . ?
N2 N1 C1 120.72(15) . . ?
C26 N2 P1 128.73(13) . . ?
N1 N2 C26 118.96(15) . . ?
N1 N2 P1 112.28(12) . . ?
C20 O2 C22 116.82(17) . . ?
C21 O4 C24 117.9(2) . . ?
C29 O6 C30 116.54(19) . . ?
C28 O7 C32 118.18(16) . . ?
C28 O8 B1 125.15(15) . . ?
C10 P1 C14 115.30(11) . . ?
C19 P1 C10 114.24(10) . . ?
C19 P1 C14 111.17(11) . . ?
N2 P1 C10 108.54(10) . . ?
N2 P1 C14 114.35(9) . . ?
N2 P1 C19 90.79(9) . . ?
C134 B101 C140 114.19(16) . . ?
C134 B101 C146 114.98(16) . . ?
C146 B101 C140 104.72(16) . . ?
O108 B101 C140 102.51(15) . . ?
O108 B101 C134 106.37(15) . . ?
O108 B101 C146 113.56(16) . . ?
C102 C101 C106 122.30(18) . . ?
C102 C101 N101 118.09(18) . . ?
C106 C101 N101 119.60(18) . . ?
C101 C102 C107 121.52(18) . . ?
C103 C102 C101 117.9(2) . . ?
C103 C102 C107 120.57(19) . . ?
C102 C103 H103 119.3 . . ?
C104 C103 C102 121.4(2) . . ?
C104 C103 H103 119.3 . . ?
C103 C104 C109 120.6(2) . . ?
C105 C104 C103 118.7(2) . . ?
C105 C104 C109 120.6(2) . . ?
C104 C105 H105 118.8 . . ?
C104 C105 C106 122.5(2) . . ?
C106 C105 H105 118.8 . . ?
C101 C106 C108 123.1(2) . . ?
C105 C106 C101 117.0(2) . . ?
C105 C106 C108 120.0(2) . . ?
C102 C107 H10A 109.5 . . ?
C102 C107 H10B 109.5 . . ?
C102 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C104 C109 H10G 109.5 . . ?
C104 C109 H10H 109.5 . . ?
C104 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C111 C110 C113 108.5(2) . . ?
C111 C110 P101 106.70(15) . . ?
C112 C110 C111 109.50(18) . . ?
C112 C110 C113 109.25(19) . . ?
C112 C110 P101 111.18(18) . . ?
C113 C110 P101 111.66(14) . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
C110 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C110 C113 H11J 109.5 . . ?
C110 C113 H11K 109.5 . . ?
C110 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C115 C114 P101 109.18(16) . . ?
C116 C114 C115 108.2(2) . . ?
C116 C114 P101 106.65(15) . . ?
C117 C114 C115 109.89(19) . . ?
C117 C114 C116 109.07(19) . . ?
C117 C114 P101 113.65(17) . . ?
C114 C115 H11M 109.5 . . ?
C114 C115 H11N 109.5 . . ?
C114 C115 H11O 109.5 . . ?
H11M C115 H11N 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C114 C116 H11P 109.5 . . ?
C114 C116 H11Q 109.5 . . ?
C114 C116 H11R 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
C114 C117 H11S 109.5 . . ?
C114 C117 H11T 109.5 . . ?
C114 C117 H11U 109.5 . . ?
H11S C117 H11T 109.5 . . ?
H11S C117 H11U 109.5 . . ?
H11T C117 H11U 109.5 . . ?
C119 C118 C120 127.07(18) . . ?
N101 C118 C119 115.97(17) . . ?
N101 C118 C120 116.96(17) . . ?
C118 C119 C121 124.82(18) . . ?
C118 C119 P101 109.37(14) . . ?
C121 C119 P101 125.74(16) . . ?
O101 C120 C118 123.29(19) . . ?
O101 C120 O102 127.39(19) . . ?
O102 C120 C118 109.30(17) . . ?
O103 C121 C119 124.6(2) . . ?
O103 C121 O104 123.4(2) . . ?
O104 C121 C119 111.98(19) . . ?
H12D C122 H12E 108.5 . . ?
C123 C122 H12D 110.2 . . ?
C123 C122 H12E 110.2 . . ?
O102 C122 H12D 110.2 . . ?
O102 C122 H12E 110.2 . . ?
O102 C122 C123 107.3(2) . . ?
C122 C123 H12F 109.5 . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
H12F C123 H12G 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12I C124 H12J 108.6 . . ?
C125 C124 H12I 110.4 . . ?
C125 C124 H12J 110.4 . . ?
C125 C124 O104 106.7(2) . . ?
O104 C124 H12I 110.4 . . ?
O104 C124 H12J 110.4 . . ?
C124 C125 H12K 109.5 . . ?
C124 C125 H12L 109.5 . . ?
C124 C125 H12M 109.5 . . ?
H12K C125 H12L 109.5 . . ?
H12K C125 H12M 109.5 . . ?
H12L C125 H12M 109.5 . . ?
C127 C126 C129 124.23(17) . . ?
C127 C126 N102 120.91(18) . . ?
N102 C126 C129 114.12(16) . . ?
C126 C127 C128 131.40(19) . . ?
O107 C128 C127 124.70(17) . . ?
O108 C128 C127 119.64(17) . . ?
O108 C128 O107 115.12(16) . . ?
O105 C129 C126 124.07(18) . . ?
O105 C129 O106 124.93(19) . . ?
O106 C129 C126 110.94(17) . . ?
H13D C130 H13E 108.6 . . ?
C131 C130 H13D 110.3 . . ?
C131 C130 H13E 110.3 . . ?
O106 C130 H13D 110.3 . . ?
O106 C130 H13E 110.3 . . ?
O106 C130 C131 106.9(2) . . ?
C130 C131 H13F 109.5 . . ?
C130 C131 H13G 109.5 . . ?
C130 C131 H13H 109.5 . . ?
H13F C131 H13G 109.5 . . ?
H13F C131 H13H 109.5 . . ?
H13G C131 H13H 109.5 . . ?
H13I C132 H13J 107.8 . . ?
C133 C132 H13I 109.0 . . ?
C133 C132 H13J 109.0 . . ?
O107 C132 H13I 109.0 . . ?
O107 C132 H13J 109.0 . . ?
O107 C132 C133 113.0(2) . . ?
C132 C133 H13K 109.5 . . ?
C132 C133 H13L 109.5 . . ?
C132 C133 H13M 109.5 . . ?
H13K C133 H13L 109.5 . . ?
H13K C133 H13M 109.5 . . ?
H13L C133 H13M 109.5 . . ?
C141 C140 B101 126.7(2) . . ?
C141 C140 C145 114.0(2) . . ?
C145 C140 B101 119.25(19) . . ?
C140 C141 C142 123.4(3) . . ?
F106 C141 C140 121.4(2) . . ?
F106 C141 C142 115.1(2) . . ?
C143 C142 C141 120.3(3) . . ?
F107 C142 C141 120.2(3) . . ?
F107 C142 C143 119.5(2) . . ?
C142 C143 C144 118.8(2) . . ?
F108 C143 C142 120.8(3) . . ?
F108 C143 C144 120.3(3) . . ?
C143 C144 C145 119.1(3) . . ?
F109 C144 C143 120.6(2) . . ?
F109 C144 C145 120.3(3) . . ?
C144 C145 C140 124.3(2) . . ?
F110 C145 C140 120.55(19) . . ?
F110 C145 C144 115.1(2) . . ?
C135 C134 B101 120.16(17) . . ?
C135 C134 C139 112.85(18) . . ?
C139 C134 B101 126.75(16) . . ?
C136 C135 C134 124.5(2) . . ?
F101 C135 C134 119.50(19) . . ?
F101 C135 C136 116.00(18) . . ?
C137 C136 C135 120.15(19) . . ?
F102 C136 C135 120.4(2) . . ?
F102 C136 C137 119.4(2) . . ?
C136 C137 C138 118.3(2) . . ?
F103 C137 C136 120.6(2) . . ?
F103 C137 C138 121.1(2) . . ?
C137 C138 C139 119.87(19) . . ?
F104 C138 C137 119.43(19) . . ?
F104 C138 C139 120.70(19) . . ?
C138 C139 C134 124.31(18) . . ?
F105 C139 C134 120.61(17) . . ?
F105 C139 C138 115.08(17) . . ?
C147 C146 B101 118.72(16) . . ?
C147 C146 C151 113.05(17) . . ?
C151 C146 B101 128.06(17) . . ?
C148 C147 C146 125.28(18) . . ?
F111 C147 C146 118.76(17) . . ?
F111 C147 C148 115.95(17) . . ?
C149 C148 C147 119.00(19) . . ?
F112 C148 C147 121.15(18) . . ?
F112 C148 C149 119.84(19) . . ?
C148 C149 C150 118.7(2) . . ?
F113 C149 C148 120.5(2) . . ?
F113 C149 C150 120.8(2) . . ?
C149 C150 C151 120.6(2) . . ?
F114 C150 C149 119.8(2) . . ?
F114 C150 C151 119.6(2) . . ?
C150 C151 C146 123.37(19) . . ?
F115 C151 C146 121.17(18) . . ?
F115 C151 C150 115.46(18) . . ?
C118 N101 C101 127.72(16) . . ?
C118 N101 N102 111.59(15) . . ?
N102 N101 C101 120.61(14) . . ?
C126 N102 P101 128.90(12) . . ?
N101 N102 C126 118.91(14) . . ?
N101 N102 P101 112.17(11) . . ?
C120 O102 C122 116.50(17) . . ?
C121 O104 C124 117.04(19) . . ?
C129 O106 C130 116.82(18) . . ?
C128 O107 C132 117.91(15) . . ?
C128 O108 B101 125.61(15) . . ?
C110 P101 C114 114.69(10) . . ?
C119 P101 C110 114.05(10) . . ?
C119 P101 C114 111.26(11) . . ?
N102 P101 C110 109.29(9) . . ?
N102 P101 C114 114.48(9) . . ?
N102 P101 C119 90.81(9) . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C202 C21A H21A 109.5 . . ?
C202 C21A H21B 109.5 . . ?
C202 C21A H21C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C205 C26A H26A 109.5 . . ?
C205 C26A H26B 109.5 . . ?
C205 C26A H26C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
C21A C202 H20F 109.6 . . ?
C21A C202 H20G 109.6 . . ?
C21A C202 C203 110.2(9) . . ?
C201 C202 H20D 103.9 . . ?
C201 C202 H20E 103.9 . . ?
C201 C202 C203 133(2) . . ?
H20F C202 H20G 108.1 . . ?
H20D C202 H20E 105.4 . . ?
C203 C202 H20F 109.6 . . ?
C203 C202 H20G 109.6 . . ?
C203 C202 H20D 103.9 . . ?
C203 C202 H20E 103.9 . . ?
C202 C203 H20H 108.3 . . ?
C202 C203 H20I 108.3 . . ?
C202 C203 C204 116.1(4) . . ?
H20H C203 H20I 107.4 . . ?
C204 C203 H20H 108.3 . . ?
C204 C203 H20I 108.3 . . ?
C203 C204 H20J 108.0 . . ?
C203 C204 H20K 108.0 . . ?
H20J C204 H20K 107.2 . . ?
C205 C204 C203 117.3(5) . . ?
C205 C204 H20J 108.0 . . ?
C205 C204 H20K 108.0 . . ?
C26A C205 H20N 111.9 . . ?
C26A C205 H20O 111.9 . . ?
C204 C205 C26A 99.6(15) . . ?
C204 C205 H20N 111.9 . . ?
C204 C205 H20O 111.9 . . ?
C204 C205 H20L 107.6 . . ?
C204 C205 H20M 107.6 . . ?
C204 C205 C206 119.1(7) . . ?
H20N C205 H20O 109.6 . . ?
H20L C205 H20M 107.0 . . ?
C206 C205 H20L 107.6 . . ?
C206 C205 H20M 107.6 . . ?
C205 C206 H20P 109.5 . . ?
C205 C206 H20Q 109.5 . . ?
C205 C206 H20R 109.5 . . ?
H20P C206 H20Q 109.5 . . ?
H20P C206 H20R 109.5 . . ?
H20Q C206 H20R 109.5 . . ?
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
B1 C34 1.657(3) . ?
B1 C40 1.649(3) . ?
B1 C46 1.638(3) . ?
B1 O8 1.524(2) . ?
C1 C2 1.397(3) . ?
C1 C6 1.398(3) . ?
C1 N1 1.445(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.511(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 C5 1.389(4) . ?
C4 C9 1.519(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 C8 1.518(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.541(3) . ?
C10 C12 1.522(3) . ?
C10 C13 1.552(3) . ?
C10 P1 1.855(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.550(3) . ?
C14 C16 1.527(3) . ?
C14 C17 1.522(3) . ?
C14 P1 1.870(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.378(3) . ?
C18 C20 1.513(3) . ?
C18 N1 1.324(3) . ?
C19 C21 1.463(3) . ?
C19 P1 1.771(2) . ?
C20 O1 1.198(3) . ?
C20 O2 1.318(3) . ?
C21 O3 1.210(3) . ?
C21 O4 1.330(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.487(4) . ?
C22 O2 1.469(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.480(5) . ?
C24 O4 1.461(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.306(3) . ?
C26 C29 1.502(3) . ?
C26 N2 1.439(2) . ?
C27 C28 1.386(3) . ?
C28 O7 1.320(2) . ?
C28 O8 1.296(2) . ?
C29 O5 1.210(3) . ?
C29 O6 1.326(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.488(4) . ?
C30 O6 1.461(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.498(4) . ?
C32 O7 1.453(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.379(3) . ?
C34 C39 1.385(3) . ?
C35 C36 1.385(3) . ?
C35 F1 1.351(3) . ?
C36 C37 1.362(4) . ?
C36 F2 1.348(3) . ?
C37 C38 1.381(4) . ?
C37 F3 1.355(3) . ?
C38 C39 1.376(4) . ?
C38 F4 1.353(3) . ?
C39 F5 1.359(3) . ?
C40 C41 1.384(3) . ?
C40 C45 1.390(3) . ?
C41 C42 1.377(3) . ?
C41 F6 1.360(2) . ?
C42 C43 1.364(3) . ?
C42 F7 1.351(2) . ?
C43 C44 1.376(3) . ?
C43 F8 1.339(3) . ?
C44 C45 1.374(3) . ?
C44 F9 1.350(2) . ?
C45 F10 1.351(2) . ?
C46 C47 1.383(3) . ?
C46 C51 1.388(3) . ?
C47 C48 1.378(3) . ?
C47 F11 1.353(2) . ?
C48 C49 1.373(3) . ?
C48 F12 1.345(2) . ?
C49 C50 1.358(3) . ?
C49 F13 1.341(3) . ?
C50 C51 1.379(3) . ?
C50 F14 1.357(3) . ?
C51 F15 1.351(2) . ?
N1 N2 1.433(2) . ?
N2 P1 1.6832(17) . ?
B101 C140 1.654(3) . ?
B101 C134 1.627(3) . ?
B101 C146 1.640(3) . ?
B101 O108 1.530(2) . ?
C101 C102 1.397(3) . ?
C101 C106 1.401(3) . ?
C101 N101 1.444(2) . ?
C102 C103 1.390(3) . ?
C102 C107 1.504(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.390(3) . ?
C104 C105 1.381(4) . ?
C104 C109 1.509(3) . ?
C105 H105 0.9500 . ?
C105 C106 1.391(3) . ?
C106 C108 1.502(3) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 C111 1.536(3) . ?
C110 C112 1.536(3) . ?
C110 C113 1.553(3) . ?
C110 P101 1.850(2) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 C115 1.550(3) . ?
C114 C116 1.540(3) . ?
C114 C117 1.527(3) . ?
C114 P101 1.876(2) . ?
C115 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C116 H11R 0.9800 . ?
C117 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
C117 H11U 0.9800 . ?
C118 C119 1.381(3) . ?
C118 C120 1.511(3) . ?
C118 N101 1.324(2) . ?
C119 C121 1.458(3) . ?
C119 P101 1.766(2) . ?
C120 O101 1.194(3) . ?
C120 O102 1.315(3) . ?
C121 O103 1.204(3) . ?
C121 O104 1.340(3) . ?
C122 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C122 C123 1.484(4) . ?
C122 O102 1.472(3) . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C124 C125 1.465(4) . ?
C124 O104 1.466(3) . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C126 C127 1.308(3) . ?
C126 C129 1.510(3) . ?
C126 N102 1.447(2) . ?
C127 C128 1.382(3) . ?
C128 O107 1.323(2) . ?
C128 O108 1.294(2) . ?
C129 O105 1.201(2) . ?
C129 O106 1.327(2) . ?
C130 H13D 0.9900 . ?
C130 H13E 0.9900 . ?
C130 C131 1.497(4) . ?
C130 O106 1.453(3) . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C132 H13I 0.9900 . ?
C132 H13J 0.9900 . ?
C132 C133 1.474(4) . ?
C132 O107 1.450(3) . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C133 H13M 0.9800 . ?
C140 C141 1.381(3) . ?
C140 C145 1.387(3) . ?
C141 C142 1.384(4) . ?
C141 F106 1.348(3) . ?
C142 C143 1.367(5) . ?
C142 F107 1.356(3) . ?
C143 C144 1.380(4) . ?
C143 F108 1.347(3) . ?
C144 C145 1.381(3) . ?
C144 F109 1.353(3) . ?
C145 F110 1.357(3) . ?
C134 C135 1.383(3) . ?
C134 C139 1.392(3) . ?
C135 C136 1.375(3) . ?
C135 F101 1.360(2) . ?
C136 C137 1.369(3) . ?
C136 F102 1.352(2) . ?
C137 C138 1.373(3) . ?
C137 F103 1.339(3) . ?
C138 C139 1.377(3) . ?
C138 F104 1.347(2) . ?
C139 F105 1.355(2) . ?
C146 C147 1.385(3) . ?
C146 C151 1.388(3) . ?
C147 C148 1.382(3) . ?
C147 F111 1.348(2) . ?
C148 C149 1.368(3) . ?
C148 F112 1.337(2) . ?
C149 C150 1.368(3) . ?
C149 F113 1.341(3) . ?
C150 C151 1.387(3) . ?
C150 F114 1.347(3) . ?
C151 F115 1.351(2) . ?
N101 N102 1.434(2) . ?
N102 P101 1.6847(16) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21A C202 1.468(14) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26A C205 1.571(16) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C202 1.453(14) . ?
C202 H20F 0.9900 . ?
C202 H20G 0.9900 . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C202 C203 1.482(7) . ?
C203 H20H 0.9900 . ?
C203 H20I 0.9900 . ?
C203 C204 1.489(7) . ?
C204 H20J 0.9900 . ?
C204 H20K 0.9900 . ?
C204 C205 1.457(7) . ?
C205 H20N 0.9900 . ?
C205 H20O 0.9900 . ?
C205 H20L 0.9900 . ?
C205 H20M 0.9900 . ?
C205 C206 1.479(12) . ?
C206 H20P 0.9800 . ?
C206 H20Q 0.9800 . ?
C206 H20R 0.9800 . ?
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
B1 C34 C35 C36 -178.1(2) . . . . ?
B1 C34 C35 F1 2.2(3) . . . . ?
B1 C34 C39 C38 179.8(2) . . . . ?
B1 C34 C39 F5 1.8(3) . . . . ?
B1 C40 C41 C42 -177.60(19) . . . . ?
B1 C40 C41 F6 2.6(3) . . . . ?
B1 C40 C45 C44 176.99(18) . . . . ?
B1 C40 C45 F10 -2.4(3) . . . . ?
B1 C46 C47 C48 175.6(2) . . . . ?
B1 C46 C47 F11 -5.5(3) . . . . ?
B1 C46 C51 C50 -175.7(2) . . . . ?
B1 C46 C51 F15 2.4(4) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C1 N1 N2 C26 1.1(3) . . . . ?
C1 N1 N2 P1 -177.19(14) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
C2 C1 C6 C8 177.3(2) . . . . ?
C2 C1 N1 C18 -100.6(2) . . . . ?
C2 C1 N1 N2 78.2(2) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C2 C3 C4 C9 176.4(2) . . . . ?
C3 C4 C5 C6 3.9(3) . . . . ?
C4 C5 C6 C1 -1.6(3) . . . . ?
C4 C5 C6 C8 178.9(2) . . . . ?
C6 C1 C2 C3 3.5(3) . . . . ?
C6 C1 C2 C7 -175.23(19) . . . . ?
C6 C1 N1 C18 79.0(3) . . . . ?
C6 C1 N1 N2 -102.2(2) . . . . ?
C7 C2 C3 C4 177.7(2) . . . . ?
C9 C4 C5 C6 -175.1(2) . . . . ?
C11 C10 P1 C14 73.3(2) . . . . ?
C11 C10 P1 C19 -156.13(17) . . . . ?
C11 C10 P1 N2 -56.5(2) . . . . ?
C12 C10 P1 C14 -167.58(16) . . . . ?
C12 C10 P1 C19 -37.0(2) . . . . ?
C12 C10 P1 N2 62.65(18) . . . . ?
C13 C10 P1 C14 -48.85(19) . . . . ?
C13 C10 P1 C19 81.77(19) . . . . ?
C13 C10 P1 N2 -178.62(15) . . . . ?
C15 C14 P1 C10 81.4(2) . . . . ?
C15 C14 P1 C19 -50.7(2) . . . . ?
C15 C14 P1 N2 -151.72(17) . . . . ?
C16 C14 P1 C10 -40.9(2) . . . . ?
C16 C14 P1 C19 -172.95(16) . . . . ?
C16 C14 P1 N2 86.01(18) . . . . ?
C17 C14 P1 C10 -162.19(15) . . . . ?
C17 C14 P1 C19 65.73(17) . . . . ?
C17 C14 P1 N2 -35.31(18) . . . . ?
C18 C19 C21 O3 -163.1(3) . . . . ?
C18 C19 C21 O4 16.3(4) . . . . ?
C18 C19 P1 C10 114.08(17) . . . . ?
C18 C19 P1 C14 -113.30(17) . . . . ?
C18 C19 P1 N2 3.29(17) . . . . ?
C18 C20 O2 C22 -171.17(18) . . . . ?
C18 N1 N2 C26 -179.92(17) . . . . ?
C18 N1 N2 P1 1.8(2) . . . . ?
C19 C18 C20 O1 85.1(3) . . . . ?
C19 C18 C20 O2 -98.2(3) . . . . ?
C19 C18 N1 C1 179.8(2) . . . . ?
C19 C18 N1 N2 0.9(3) . . . . ?
C19 C21 O4 C24 -176.7(3) . . . . ?
C20 C18 C19 C21 -3.7(4) . . . . ?
C20 C18 C19 P1 178.13(17) . . . . ?
C20 C18 N1 C1 -1.2(3) . . . . ?
C20 C18 N1 N2 179.88(16) . . . . ?
C21 C19 P1 C10 -64.0(2) . . . . ?
C21 C19 P1 C14 68.6(2) . . . . ?
C21 C19 P1 N2 -174.8(2) . . . . ?
C23 C22 O2 C20 100.0(2) . . . . ?
C25 C24 O4 C21 -176.0(4) . . . . ?
C26 C27 C28 O7 -114.6(3) . . . . ?
C26 C27 C28 O8 74.3(3) . . . . ?
C26 C29 O6 C30 -179.17(18) . . . . ?
C26 N2 P1 C10 63.08(19) . . . . ?
C26 N2 P1 C14 -67.2(2) . . . . ?
C26 N2 P1 C19 179.04(18) . . . . ?
C27 C26 C29 O5 -132.6(2) . . . . ?
C27 C26 C29 O6 44.5(3) . . . . ?
C27 C26 N2 N1 -129.03(19) . . . . ?
C27 C26 N2 P1 48.9(3) . . . . ?
C27 C28 O7 C32 1.3(3) . . . . ?
C27 C28 O8 B1 170.89(18) . . . . ?
C29 C26 C27 C28 7.2(3) . . . . ?
C29 C26 N2 N1 60.3(2) . . . . ?
C29 C26 N2 P1 -121.80(18) . . . . ?
C31 C30 O6 C29 -167.2(2) . . . . ?
C33 C32 O7 C28 84.2(3) . . . . ?
C34 B1 C40 C41 -50.7(2) . . . . ?
C34 B1 C40 C45 134.53(19) . . . . ?
C34 B1 C46 C47 -65.5(2) . . . . ?
C34 B1 C46 C51 108.9(2) . . . . ?
C34 B1 O8 C28 -178.71(17) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
C34 C35 C36 F2 179.3(2) . . . . ?
C35 C34 C39 C38 3.3(3) . . . . ?
C35 C34 C39 F5 -174.67(19) . . . . ?
C35 C36 C37 C38 2.1(4) . . . . ?
C35 C36 C37 F3 -179.1(2) . . . . ?
C36 C37 C38 C39 -0.9(4) . . . . ?
C36 C37 C38 F4 178.3(2) . . . . ?
C37 C38 C39 C34 -1.9(4) . . . . ?
C37 C38 C39 F5 176.1(2) . . . . ?
C39 C34 C35 C36 -2.0(3) . . . . ?
C39 C34 C35 F1 178.4(2) . . . . ?
C40 B1 C34 C35 -22.3(3) . . . . ?
C40 B1 C34 C39 161.72(18) . . . . ?
C40 B1 C46 C47 60.1(3) . . . . ?
C40 B1 C46 C51 -125.5(2) . . . . ?
C40 B1 O8 C28 62.0(2) . . . . ?
C40 C41 C42 C43 1.7(3) . . . . ?
C40 C41 C42 F7 179.77(18) . . . . ?
C41 C40 C45 C44 1.9(3) . . . . ?
C41 C40 C45 F10 -177.50(17) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C41 C42 C43 F8 179.57(18) . . . . ?
C42 C43 C44 C45 0.6(3) . . . . ?
C42 C43 C44 F9 -179.10(18) . . . . ?
C43 C44 C45 C40 -1.3(3) . . . . ?
C43 C44 C45 F10 178.17(17) . . . . ?
C45 C40 C41 C42 -2.1(3) . . . . ?
C45 C40 C41 F6 178.04(17) . . . . ?
C46 B1 C34 C35 104.3(2) . . . . ?
C46 B1 C34 C39 -71.7(2) . . . . ?
C46 B1 C40 C41 -172.05(17) . . . . ?
C46 B1 C40 C45 13.1(3) . . . . ?
C46 B1 O8 C28 -64.8(3) . . . . ?
C46 C47 C48 C49 0.6(4) . . . . ?
C46 C47 C48 F12 -179.8(2) . . . . ?
C47 C46 C51 C50 -1.0(3) . . . . ?
C47 C46 C51 F15 177.1(2) . . . . ?
C47 C48 C49 C50 -1.2(4) . . . . ?
C47 C48 C49 F13 179.2(2) . . . . ?
C48 C49 C50 C51 0.7(4) . . . . ?
C48 C49 C50 F14 -178.5(2) . . . . ?
C49 C50 C51 C46 0.5(4) . . . . ?
C49 C50 C51 F15 -177.7(2) . . . . ?
C51 C46 C47 C48 0.4(3) . . . . ?
C51 C46 C47 F11 179.32(19) . . . . ?
F1 C35 C36 C37 179.0(2) . . . . ?
F1 C35 C36 F2 -1.1(3) . . . . ?
F2 C36 C37 C38 -177.8(2) . . . . ?
F2 C36 C37 F3 1.0(4) . . . . ?
F3 C37 C38 C39 -179.7(2) . . . . ?
F3 C37 C38 F4 -0.5(4) . . . . ?
F4 C38 C39 C34 178.8(2) . . . . ?
F4 C38 C39 F5 -3.2(3) . . . . ?
F6 C41 C42 C43 -178.48(18) . . . . ?
F6 C41 C42 F7 -0.4(3) . . . . ?
F7 C42 C43 C44 -178.91(18) . . . . ?
F7 C42 C43 F8 1.5(3) . . . . ?
F8 C43 C44 C45 -179.75(17) . . . . ?
F8 C43 C44 F9 0.5(3) . . . . ?
F9 C44 C45 C40 178.44(17) . . . . ?
F9 C44 C45 F10 -2.1(3) . . . . ?
F11 C47 C48 C49 -178.3(2) . . . . ?
F11 C47 C48 F12 1.3(3) . . . . ?
F12 C48 C49 C50 179.3(2) . . . . ?
F12 C48 C49 F13 -0.3(4) . . . . ?
F13 C49 C50 C51 -179.7(2) . . . . ?
F13 C49 C50 F14 1.1(4) . . . . ?
F14 C50 C51 C46 179.6(2) . . . . ?
F14 C50 C51 F15 1.5(4) . . . . ?
N1 C1 C2 C3 -176.92(17) . . . . ?
N1 C1 C2 C7 4.4(3) . . . . ?
N1 C1 C6 C5 178.18(18) . . . . ?
N1 C1 C6 C8 -2.3(3) . . . . ?
N1 C18 C19 C21 175.2(2) . . . . ?
N1 C18 C19 P1 -3.0(3) . . . . ?
N1 C18 C20 O1 -93.8(3) . . . . ?
N1 C18 C20 O2 82.9(2) . . . . ?
N1 N2 P1 C10 -118.88(14) . . . . ?
N1 N2 P1 C14 110.83(14) . . . . ?
N1 N2 P1 C19 -2.91(14) . . . . ?
N2 C26 C27 C28 -162.7(2) . . . . ?
N2 C26 C29 O5 37.9(3) . . . . ?
N2 C26 C29 O6 -145.08(16) . . . . ?
O1 C20 O2 C22 5.3(3) . . . . ?
O3 C21 O4 C24 2.7(5) . . . . ?
O5 C29 O6 C30 -2.1(3) . . . . ?
O7 C28 O8 B1 -1.0(3) . . . . ?
O8 B1 C34 C35 -136.1(2) . . . . ?
O8 B1 C34 C39 47.9(2) . . . . ?
O8 B1 C40 C41 61.9(2) . . . . ?
O8 B1 C40 C45 -112.9(2) . . . . ?
O8 B1 C46 C47 -178.17(18) . . . . ?
O8 B1 C46 C51 -3.8(3) . . . . ?
O8 C28 O7 C32 172.78(19) . . . . ?
P1 C19 C21 O3 14.8(4) . . . . ?
P1 C19 C21 O4 -165.8(2) . . . . ?
B101 C140 C141 C142 -179.0(2) . . . . ?
B101 C140 C141 F106 2.0(3) . . . . ?
B101 C140 C145 C144 -179.9(2) . . . . ?
B101 C140 C145 F110 2.4(3) . . . . ?
B101 C134 C135 C136 -177.20(19) . . . . ?
B101 C134 C135 F101 3.4(3) . . . . ?
B101 C134 C139 C138 176.33(18) . . . . ?
B101 C134 C139 F105 -2.8(3) . . . . ?
B101 C146 C147 C148 176.00(19) . . . . ?
B101 C146 C147 F111 -4.6(3) . . . . ?
B101 C146 C151 C150 -176.3(2) . . . . ?
B101 C146 C151 F115 3.0(3) . . . . ?
C101 C102 C103 C104 -1.5(3) . . . . ?
C101 N101 N102 C126 3.2(3) . . . . ?
C101 N101 N102 P101 -175.71(14) . . . . ?
C102 C101 C106 C105 -2.7(3) . . . . ?
C102 C101 C106 C108 176.7(2) . . . . ?
C102 C101 N101 C118 -99.2(2) . . . . ?
C102 C101 N101 N102 77.3(2) . . . . ?
C102 C103 C104 C105 -2.4(3) . . . . ?
C102 C103 C104 C109 176.7(2) . . . . ?
C103 C104 C105 C106 4.0(3) . . . . ?
C104 C105 C106 C101 -1.4(3) . . . . ?
C104 C105 C106 C108 179.1(2) . . . . ?
C106 C101 C102 C103 4.2(3) . . . . ?
C106 C101 C102 C107 -174.64(19) . . . . ?
C106 C101 N101 C118 80.0(3) . . . . ?
C106 C101 N101 N102 -103.5(2) . . . . ?
C107 C102 C103 C104 177.3(2) . . . . ?
C109 C104 C105 C106 -175.1(2) . . . . ?
C111 C110 P101 C114 -165.44(15) . . . . ?
C111 C110 P101 C119 -35.49(18) . . . . ?
C111 C110 P101 N102 64.45(17) . . . . ?
C112 C110 P101 C114 -46.11(19) . . . . ?
C112 C110 P101 C119 83.84(18) . . . . ?
C112 C110 P101 N102 -176.21(15) . . . . ?
C113 C110 P101 C114 76.18(19) . . . . ?
C113 C110 P101 C119 -153.87(16) . . . . ?
C113 C110 P101 N102 -53.92(19) . . . . ?
C115 C114 P101 C110 79.94(19) . . . . ?
C115 C114 P101 C119 -51.37(19) . . . . ?
C115 C114 P101 N102 -152.55(16) . . . . ?
C116 C114 P101 C110 -163.33(15) . . . . ?
C116 C114 P101 C119 65.36(17) . . . . ?
C116 C114 P101 N102 -35.82(18) . . . . ?
C117 C114 P101 C110 -43.12(19) . . . . ?
C117 C114 P101 C119 -174.43(15) . . . . ?
C117 C114 P101 N102 84.39(17) . . . . ?
C118 C119 C121 O103 -160.5(3) . . . . ?
C118 C119 C121 O104 19.2(4) . . . . ?
C118 C119 P101 C110 114.29(16) . . . . ?
C118 C119 P101 C114 -114.07(16) . . . . ?
C118 C119 P101 N102 2.69(17) . . . . ?
C118 C120 O102 C122 -173.42(18) . . . . ?
C118 N101 N102 C126 -179.85(17) . . . . ?
C118 N101 N102 P101 1.3(2) . . . . ?
C119 C118 C120 O101 85.6(3) . . . . ?
C119 C118 C120 O102 -96.0(2) . . . . ?
C119 C118 N101 C101 177.63(19) . . . . ?
C119 C118 N101 N102 0.9(3) . . . . ?
C119 C121 O104 C124 -178.2(3) . . . . ?
C120 C118 C119 C121 -4.8(4) . . . . ?
C120 C118 C119 P101 178.19(17) . . . . ?
C120 C118 N101 C101 -3.0(3) . . . . ?
C120 C118 N101 N102 -179.76(16) . . . . ?
C121 C119 P101 C110 -62.7(2) . . . . ?
C121 C119 P101 C114 68.9(2) . . . . ?
C121 C119 P101 N102 -174.3(2) . . . . ?
C123 C122 O102 C120 101.9(3) . . . . ?
C125 C124 O104 C121 172.6(3) . . . . ?
C126 C127 C128 O107 -114.6(2) . . . . ?
C126 C127 C128 O108 74.2(3) . . . . ?
C126 C129 O106 C130 -178.77(17) . . . . ?
C126 N102 P101 C110 63.11(19) . . . . ?
C126 N102 P101 C114 -67.10(19) . . . . ?
C126 N102 P101 C119 179.01(18) . . . . ?
C127 C126 C129 O105 -134.3(2) . . . . ?
C127 C126 C129 O106 43.1(2) . . . . ?
C127 C126 N102 N101 -128.05(19) . . . . ?
C127 C126 N102 P101 50.6(3) . . . . ?
C127 C128 O107 C132 1.4(3) . . . . ?
C127 C128 O108 B101 171.23(17) . . . . ?
C129 C126 C127 C128 6.4(3) . . . . ?
C129 C126 N102 N101 61.4(2) . . . . ?
C129 C126 N102 P101 -119.97(17) . . . . ?
C131 C130 O106 C129 -165.40(19) . . . . ?
C133 C132 O107 C128 84.7(2) . . . . ?
C140 B101 C134 C135 -49.6(2) . . . . ?
C140 B101 C134 C139 136.44(19) . . . . ?
C140 B101 C146 C147 -66.4(2) . . . . ?
C140 B101 C146 C151 108.4(2) . . . . ?
C140 B101 O108 C128 -178.79(17) . . . . ?
C140 C141 C142 C143 0.3(4) . . . . ?
C140 C141 C142 F107 -179.9(2) . . . . ?
C141 C140 C145 C144 3.4(3) . . . . ?
C141 C140 C145 F110 -174.26(19) . . . . ?
C141 C142 C143 C144 1.3(4) . . . . ?
C141 C142 C143 F108 -179.3(2) . . . . ?
C142 C143 C144 C145 -0.6(4) . . . . ?
C142 C143 C144 F109 178.4(2) . . . . ?
C143 C144 C145 C140 -1.9(4) . . . . ?
C143 C144 C145 F110 175.8(2) . . . . ?
C145 C140 C141 C142 -2.6(3) . . . . ?
C145 C140 C141 F106 178.4(2) . . . . ?
C134 B101 C140 C141 -21.9(3) . . . . ?
C134 B101 C140 C145 161.84(18) . . . . ?
C134 B101 C146 C147 59.7(2) . . . . ?
C134 B101 C146 C151 -125.5(2) . . . . ?
C134 B101 O108 C128 61.0(2) . . . . ?
C134 C135 C136 C137 1.7(3) . . . . ?
C134 C135 C136 F102 -179.02(19) . . . . ?
C135 C134 C139 C138 2.0(3) . . . . ?
C135 C134 C139 F105 -177.16(16) . . . . ?
C135 C136 C137 C138 -0.3(3) . . . . ?
C135 C136 C137 F103 179.38(19) . . . . ?
C136 C137 C138 C139 -0.1(3) . . . . ?
C136 C137 C138 F104 -179.87(19) . . . . ?
C137 C138 C139 C134 -0.8(3) . . . . ?
C137 C138 C139 F105 178.35(17) . . . . ?
C139 C134 C135 C136 -2.4(3) . . . . ?
C139 C134 C135 F101 178.16(17) . . . . ?
C146 B101 C140 C141 104.7(2) . . . . ?
C146 B101 C140 C145 -71.5(2) . . . . ?
C146 B101 C134 C135 -170.65(17) . . . . ?
C146 B101 C134 C139 15.3(3) . . . . ?
C146 B101 O108 C128 -66.4(2) . . . . ?
C146 C147 C148 C149 1.2(3) . . . . ?
C146 C147 C148 F112 -179.86(19) . . . . ?
C147 C146 C151 C150 -1.2(3) . . . . ?
C147 C146 C151 F115 178.09(19) . . . . ?
C147 C148 C149 C150 -2.1(4) . . . . ?
C147 C148 C149 F113 -179.9(2) . . . . ?
C148 C149 C150 C151 1.4(4) . . . . ?
C148 C149 C150 F114 -178.3(2) . . . . ?
C149 C150 C151 C146 0.4(4) . . . . ?
C149 C150 C151 F115 -179.0(2) . . . . ?
C151 C146 C147 C148 0.4(3) . . . . ?
C151 C146 C147 F111 179.84(18) . . . . ?
F106 C141 C142 C143 179.4(2) . . . . ?
F106 C141 C142 F107 -0.8(3) . . . . ?
F107 C142 C143 C144 -178.4(2) . . . . ?
F107 C142 C143 F108 1.0(4) . . . . ?
F108 C143 C144 C145 -180.0(2) . . . . ?
F108 C143 C144 F109 -1.0(4) . . . . ?
F109 C144 C145 C140 179.0(2) . . . . ?
F109 C144 C145 F110 -3.2(3) . . . . ?
F101 C135 C136 C137 -178.83(19) . . . . ?
F101 C135 C136 F102 0.4(3) . . . . ?
F102 C136 C137 C138 -179.59(19) . . . . ?
F102 C136 C137 F103 0.1(3) . . . . ?
F103 C137 C138 C139 -179.80(17) . . . . ?
F103 C137 C138 F104 0.4(3) . . . . ?
F104 C138 C139 C134 178.96(17) . . . . ?
F104 C138 C139 F105 -1.9(3) . . . . ?
F111 C147 C148 C149 -178.2(2) . . . . ?
F111 C147 C148 F112 0.7(3) . . . . ?
F112 C148 C149 C150 179.0(2) . . . . ?
F112 C148 C149 F113 1.2(3) . . . . ?
F113 C149 C150 C151 179.2(2) . . . . ?
F113 C149 C150 F114 -0.5(4) . . . . ?
F114 C150 C151 C146 -180.0(2) . . . . ?
F114 C150 C151 F115 0.7(4) . . . . ?
N101 C101 C102 C103 -176.61(17) . . . . ?
N101 C101 C102 C107 4.6(3) . . . . ?
N101 C101 C106 C105 178.08(18) . . . . ?
N101 C101 C106 C108 -2.5(3) . . . . ?
N101 C118 C119 C121 174.5(2) . . . . ?
N101 C118 C119 P101 -2.5(2) . . . . ?
N101 C118 C120 O101 -93.7(3) . . . . ?
N101 C118 C120 O102 84.8(2) . . . . ?
N101 N102 P101 C110 -118.17(13) . . . . ?
N101 N102 P101 C114 111.61(14) . . . . ?
N101 N102 P101 C119 -2.27(14) . . . . ?
N102 C126 C127 C128 -163.17(19) . . . . ?
N102 C126 C129 O105 35.9(3) . . . . ?
N102 C126 C129 O106 -146.73(15) . . . . ?
O101 C120 O102 C122 4.9(3) . . . . ?
O103 C121 O104 C124 1.5(4) . . . . ?
O105 C129 O106 C130 -1.4(3) . . . . ?
O107 C128 O108 B101 -0.7(3) . . . . ?
O108 B101 C140 C141 -136.5(2) . . . . ?
O108 B101 C140 C145 47.3(2) . . . . ?
O108 B101 C134 C135 62.7(2) . . . . ?
O108 B101 C134 C139 -111.3(2) . . . . ?
O108 B101 C146 C147 -177.47(17) . . . . ?
O108 B101 C146 C151 -2.7(3) . . . . ?
O108 C128 O107 C132 172.94(18) . . . . ?
P101 C119 C121 O103 16.1(4) . . . . ?
P101 C119 C121 O104 -164.22(18) . . . . ?
C21A C202 C203 C204 178.7(11) . . . . ?
C201 C202 C203 C204 -175.9(12) . . . . ?
C202 C203 C204 C205 177.9(5) . . . . ?
C203 C204 C205 C26A -173.4(11) . . . . ?
C203 C204 C205 C206 -178.0(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84012
2 0.15988
