#------------------------------------------------------------------------------
#$Date: 2023-03-25 01:55:11 +0200 (Sat, 25 Mar 2023) $
#$Revision: 282059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712671.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_7712671
loop_
_publ_author_name
'Kim, Hyehwang'
'Stephan, Douglas W.'
_publ_section_title
;
 Reactive FLP-alkyne addition products: strategy to anionic and
 zwitterionic phosphines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00607G
_journal_year                    2023
_chemical_formula_moiety         'C45 H28 B F15 N P'
_chemical_formula_sum            'C45 H28 B F15 N P'
_chemical_formula_weight         909.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-22 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.842(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9807(8)
_cell_length_b                   17.4205(11)
_cell_length_c                   21.3172(13)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.19
_cell_volume                     4077.3(5)
_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)'
_diffrn_ambient_temperature      150.00
_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_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_standards_number         0
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.482
_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
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.059
_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_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0455
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5119
_reflns_number_total             7177
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00607g2.cif
_cod_data_source_block           final
_cod_database_code               7712671
_shelx_shelxl_version_number     2018/3
_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   0.983
_shelx_estimated_absorpt_t_min   0.980
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . .
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'
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_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_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) . . . . ?
