#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:47:05 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717303.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_7717303
loop_
_publ_author_name
'Yeung, Jason'
'Yeganeh-Salman, Amir'
'Miao, Linkun'
'Stephan, Douglas W.'
_publ_section_title
;
 Reactions of 1,1- and 1,2-bis-boranes with a protic diamine and
 hydrazine.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18727
_journal_page_last               18735
_journal_paper_doi               10.1039/d4dt02704c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H12 B2 F20 N2, C6 H4 F2'
_chemical_formula_sum            'C38 H16 B2 F22 N2'
_chemical_formula_weight         940.177
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-09-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                73.978(14)
_cell_angle_beta                 87.645(17)
_cell_angle_gamma                73.913(16)
_cell_formula_units_Z            2
_cell_length_a                   7.983(6)
_cell_length_b                   11.67(1)
_cell_length_c                   20.763(17)
_cell_measurement_reflns_used    4591
_cell_measurement_temperature    149.91
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.38
_cell_volume                     1785(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      149.91
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9906
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27061
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9906
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       plate
_exptl_crystal_F_000             933.084
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.4371
_refine_diff_density_min         -0.4750
_refine_diff_density_rms         0.1033
_refine_ls_d_res_high            0.7968
_refine_ls_d_res_low             19.9414
_refine_ls_goodness_of_fit_ref   1.0508
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0508
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0344P)²+0.3742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4734
_reflns_number_total             7295
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt02704c2.cif
_cod_data_source_block           FIN_a
_cod_depositor_comments
'Adding full bibliography for 7717302--7717308.cif.'
_cod_database_code               7717303
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C011(H01a,H01b)
2.c Aromatic/amide H refined with riding coordinates:
 C015(H015), C018(H018), C01G(H01G), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01R(H01R), C01S(H01S)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
F001 F 0.95300(14) 0.54058(12) 0.80212(6) 0.0246(3) Uani 1.000000 .
F002 F 0.42086(14) 0.60500(12) 0.91642(6) 0.0241(3) Uani 1.000000 .
F003 F 0.39114(14) 0.79110(12) 0.77986(6) 0.0246(3) Uani 1.000000 .
F004 F 0.28465(15) 0.32681(12) 0.87282(6) 0.0251(3) Uani 1.000000 .
F005 F 0.57719(15) 0.65285(12) 1.01232(6) 0.0251(3) Uani 1.000000 .
F006 F 0.92083(15) 0.65765(13) 1.00262(6) 0.0283(3) Uani 1.000000 .
F007 F 1.10392(14) 0.60082(13) 0.89625(7) 0.0309(4) Uani 1.000000 .
F008 F 0.67255(15) 0.11144(13) 0.73733(7) 0.0301(3) Uani 1.000000 .
F009 F 0.81517(15) 0.32335(13) 0.65574(6) 0.0299(3) Uani 1.000000 .
F00A F 0.41079(16) 0.99895(13) 0.68748(7) 0.0348(4) Uani 1.000000 .
F00B F 0.65611(17) -0.10353(13) 0.82094(7) 0.0366(4) Uani 1.000000 .
F00C F 0.79935(18) 0.55301(13) 0.66022(7) 0.0375(4) Uani 1.000000 .
F00D F 0.27607(17) 0.10940(14) 0.95699(7) 0.0370(4) Uani 1.000000 .
F00E F 0.20319(16) 0.38933(15) 0.68178(7) 0.0388(4) Uani 1.000000 .
F00F F 0.46188(18) -0.10858(13) 0.93289(8) 0.0405(4) Uani 1.000000 .
F00G F 0.61558(18) 0.98554(14) 0.57936(7) 0.0432(4) Uani 1.000000 .
F00H F 1.07214(17) 0.72629(14) 0.72714(7) 0.0409(4) Uani 1.000000 .
F00I F 0.80938(19) 0.75919(14) 0.56857(7) 0.0422(4) Uani 1.000000 .
F00J F 1.25129(19) 0.67555(14) 0.62268(7) 0.0442(4) Uani 1.000000 .
F00K F 0.77432(18) 0.32373(15) 0.52938(7) 0.0441(4) Uani 1.000000 .
F00L F 0.16837(19) 0.38196(19) 0.55562(8) 0.0645(6) Uani 1.000000 .
F00M F 0.4546(2) 0.35002(18) 0.47741(7) 0.0604(5) Uani 1.000000 .
N00N N 0.3941(2) 0.5391(2) 0.80657(10) 0.0170(4) Uani 1.000000 .
N00O N 0.3470(2) 0.48123(18) 0.75869(10) 0.0176(4) Uani 1.000000 .
C00P C 0.5933(2) 0.6016(2) 0.90906(11) 0.0167(5) Uani 1.000000 .
C00Q C 0.6782(2) 0.5724(2) 0.85353(10) 0.0150(5) Uani 1.000000 .
C00R C 0.8420(3) 0.6305(2) 0.95471(11) 0.0197(5) Uani 1.000000 .
C00S C 0.4978(3) 0.7788(2) 0.72712(11) 0.0197(5) Uani 1.000000 .
C00T C 0.6789(2) 0.3982(2) 0.78510(10) 0.0161(5) Uani 1.000000 .
H00T H 0.7721(2) 0.3979(2) 0.75289(10) 0.0194(6) Uiso 1.000000 R
C00U C 0.5923(2) 0.6596(2) 0.72517(11) 0.0185(5) Uani 1.000000 .
C00V C 0.6700(3) 0.6286(2) 0.95951(11) 0.0174(5) Uani 1.000000 .
C00W C 0.9334(2) 0.6024(2) 0.90054(11) 0.0195(5) Uani 1.000000 .
C00X C 0.8681(3) 0.1793(2) 0.85687(11) 0.0186(5) Uani 1.000000 .
C00Y C 0.3827(3) 0.2208(2) 0.85783(11) 0.0196(5) Uani 1.000000 .
C00Z C 0.5046(3) 0.8876(2) 0.68071(12) 0.0226(5) Uani 1.000000 .
C010 C 0.8527(3) 0.5732(2) 0.85264(11) 0.0181(5) Uani 1.000000 .
C011 C 0.7591(3) 0.3095(2) 0.85444(11) 0.0187(5) Uani 1.000000 .
H01a H 0.8312(3) 0.3491(2) 0.87229(11) 0.0224(6) Uiso 1.000000 R
H01b H 0.6641(3) 0.3026(2) 0.88457(11) 0.0224(6) Uiso 1.000000 R
C012 C 0.5097(3) 0.3635(2) 0.67482(11) 0.0214(5) Uani 1.000000 .
C013 C 0.6493(3) 0.3451(2) 0.63286(11) 0.0244(5) Uani 1.000000 .
C014 C 0.4819(2) 0.2318(2) 0.80086(11) 0.0181(5) Uani 1.000000 .
C015 C 0.8609(3) 0.0799(2) 0.91150(12) 0.0235(5) Uani 1.000000 .
H015 H 0.7847(3) 0.0937(2) 0.94541(12) 0.0282(6) Uiso 1.000000 R
C016 C 0.6960(3) 0.6602(2) 0.66922(11) 0.0226(5) Uani 1.000000 .
C017 C 0.5687(3) 0.1166(2) 0.79087(11) 0.0219(5) Uani 1.000000 .
C018 C 0.9868(3) 0.1558(2) 0.80752(12) 0.0237(5) Uani 1.000000 .
H018 H 0.9956(3) 0.2209(2) 0.77098(12) 0.0284(7) Uiso 1.000000 R
C019 C 0.5633(3) 0.0039(2) 0.83358(12) 0.0254(6) Uani 1.000000 .
C01A C 0.6089(3) 0.8807(2) 0.62634(12) 0.0272(6) Uani 1.000000 .
C01B C 0.3741(3) 0.1103(2) 0.90249(12) 0.0247(5) Uani 1.000000 .
C01C C 1.0816(3) 0.8234(2) 0.67352(12) 0.0253(6) Uani 1.000000 .
C01D C 0.7049(3) 0.7663(2) 0.62094(12) 0.0264(6) Uani 1.000000 .
C01E C 0.4672(3) 0.0006(2) 0.89011(12) 0.0267(6) Uani 1.000000 .
C01F C 1.1756(3) 0.7975(2) 0.62011(12) 0.0270(6) Uani 1.000000 .
C01G C 1.0922(3) 0.0362(2) 0.81228(12) 0.0276(6) Uani 1.000000 .
H01G H 1.1706(3) 0.0223(2) 0.77903(12) 0.0332(7) Uiso 1.000000 R
C01H C 0.3505(3) 0.3749(2) 0.64466(12) 0.0285(6) Uani 1.000000 .
C01I C 0.6330(3) 0.3414(2) 0.56739(12) 0.0318(6) Uani 1.000000 .
C01J C 0.9656(3) -0.0397(2) 0.91636(13) 0.0302(6) Uani 1.000000 .
H01J H 0.9584(3) -0.1048(2) 0.95317(13) 0.0362(7) Uiso 1.000000 R
C01K C 1.0807(3) -0.0618(2) 0.86628(13) 0.0319(6) Uani 1.000000 .
H01K H 1.1494(3) -0.1418(2) 0.86903(13) 0.0383(7) Uiso 1.000000 R
C01L C 1.1958(3) 0.8897(3) 0.56589(13) 0.0385(7) Uani 1.000000 .
H01L H 1.2589(3) 0.8715(3) 0.52959(13) 0.0462(8) Uiso 1.000000 R
C01M C 1.0039(3) 0.9428(3) 0.67468(14) 0.0377(7) Uani 1.000000 .
H01M H 0.9395(3) 0.9600(3) 0.71092(14) 0.0452(8) Uiso 1.000000 R
C01N C 0.4716(3) 0.3539(3) 0.54098(12) 0.0394(7) Uani 1.000000 .
C01O C 0.3275(3) 0.3707(3) 0.58032(13) 0.0414(7) Uani 1.000000 .
B01P B 0.5195(3) 0.3597(2) 0.75438(13) 0.0179(6) Uani 1.000000 .
B01Q B 0.5993(3) 0.5399(2) 0.79108(12) 0.0166(6) Uani 1.000000 .
C01R C 1.0239(4) 1.0375(3) 0.62016(15) 0.0471(8) Uani 1.000000 .
H01R H 0.9724(4) 1.1196(3) 0.61964(15) 0.0565(9) Uiso 1.000000 R
C01S C 1.1196(4) 1.0109(3) 0.56665(14) 0.0472(8) Uani 1.000000 .
H01S H 1.1330(4) 1.0755(3) 0.53065(14) 0.0567(9) Uiso 1.000000 R
H00c H 0.243(3) 0.462(2) 0.7694(11) 0.030(7) Uiso 1.000000 .
H00a H 0.385(3) 0.492(2) 0.8492(13) 0.030(7) Uiso 1.000000 .
H00d H 0.327(3) 0.546(2) 0.7154(12) 0.030(7) Uiso 1.000000 .
H00b H 0.313(3) 0.617(3) 0.8029(12) 0.037(7) Uiso 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
B01Q N00N N00O 104.72(16) . . ?
H00a N00N N00O 109.4(15) . . ?
H00a N00N B01Q 110.9(14) . . ?
H00b N00N N00O 110.2(15) . . ?
H00b N00N B01Q 116.3(14) . . ?
H00b N00N H00a 105(2) . . ?
B01P N00O N00N 108.07(15) . . ?
H00c N00O N00N 110.5(14) . . ?
H00c N00O B01P 115.3(15) . . ?
H00d N00O N00N 105.0(14) . . ?
H00d N00O B01P 110.3(13) . . ?
H00d N00O H00c 107.2(19) . . ?
C00Q C00P F002 119.72(18) . . ?
C00V C00P F002 115.47(17) . . ?
C00V C00P C00Q 124.81(18) . . ?
C010 C00Q C00P 113.25(19) . . ?
B01Q C00Q C00P 128.58(17) . . ?
B01Q C00Q C010 118.17(18) . . ?
C00V C00R F006 120.60(19) . . ?
C00W C00R F006 120.42(18) . . ?
C00W C00R C00V 119.0(2) . . ?
C00U C00S F003 118.5(2) . . ?
C00Z C00S F003 116.1(2) . . ?
C00Z C00S C00U 125.4(2) . . ?
C011 C00T H00T 108.30(10) . . ?
B01P C00T H00T 108.30(11) . . ?
B01P C00T C011 114.34(18) . . ?
B01Q C00T H00T 108.30(11) . . ?
B01Q C00T C011 110.07(17) . . ?
B01Q C00T B01P 107.37(16) . . ?
C016 C00U C00S 112.7(2) . . ?
B01Q C00U C00S 119.82(19) . . ?
B01Q C00U C016 126.6(2) . . ?
C00P C00V F005 120.24(17) . . ?
C00R C00V F005 120.86(19) . . ?
C00R C00V C00P 118.89(19) . . ?
C00R C00W F007 119.44(19) . . ?
C010 C00W F007 120.61(19) . . ?
C010 C00W C00R 119.93(18) . . ?
C015 C00X C011 120.23(19) . . ?
C018 C00X C011 121.8(2) . . ?
C018 C00X C015 117.9(2) . . ?
C014 C00Y F004 119.06(19) . . ?
C01B C00Y F004 115.59(19) . . ?
C01B C00Y C014 125.3(2) . . ?
C00S C00Z F00A 121.2(2) . . ?
C01A C00Z F00A 120.2(2) . . ?
C01A C00Z C00S 118.6(2) . . ?
C00Q C010 F001 119.00(19) . . ?
C00W C010 F001 116.88(17) . . ?
C00W C010 C00Q 124.10(19) . . ?
C00X C011 C00T 118.19(18) . . ?
H01a C011 C00T 107.76(11) . . ?
H01a C011 C00X 107.76(11) . . ?
H01b C011 C00T 107.76(10) . . ?
H01b C011 C00X 107.76(12) . . ?
H01b C011 H01a 107.1 . . ?
C01H C012 C013 113.0(2) . . ?
B01P C012 C013 126.90(19) . . ?
B01P C012 C01H 119.79(19) . . ?
C012 C013 F009 120.76(19) . . ?
C01I C013 F009 115.22(19) . . ?
C01I C013 C012 123.9(2) . . ?
C017 C014 C00Y 112.5(2) . . ?
B01P C014 C00Y 126.0(2) . . ?
B01P C014 C017 121.05(19) . . ?
H015 C015 C00X 119.34(13) . . ?
C01J C015 C00X 121.3(2) . . ?
C01J C015 H015 119.34(15) . . ?
C00U C016 F00C 120.6(2) . . ?
C01D C016 F00C 115.36(19) . . ?
C01D C016 C00U 124.0(2) . . ?
C014 C017 F008 119.7(2) . . ?
C019 C017 F008 115.9(2) . . ?
C019 C017 C014 124.4(2) . . ?
H018 C018 C00X 119.50(14) . . ?
C01G C018 C00X 121.0(2) . . ?
C01G C018 H018 119.50(14) . . ?
C017 C019 F00B 120.3(2) . . ?
C01E C019 F00B 119.9(2) . . ?
C01E C019 C017 119.7(2) . . ?
C00Z C01A F00G 120.0(2) . . ?
C01D C01A F00G 120.8(2) . . ?
C01D C01A C00Z 119.2(2) . . ?
C00Y C01B F00D 120.9(2) . . ?
C01E C01B F00D 120.4(2) . . ?
C01E C01B C00Y 118.7(2) . . ?
C01F C01C F00H 118.2(2) . . ?
C01M C01C F00H 120.5(2) . . ?
C01M C01C C01F 121.3(2) . . ?
C016 C01D F00I 120.5(2) . . ?
C01A C01D F00I 119.4(2) . . ?
C01A C01D C016 120.1(2) . . ?
C019 C01E F00F 120.7(2) . . ?
C01B C01E F00F 120.0(2) . . ?
C01B C01E C019 119.3(2) . . ?
C01C C01F F00J 118.1(2) . . ?
C01L C01F F00J 120.4(2) . . ?
C01L C01F C01C 121.4(2) . . ?
H01G C01G C018 119.86(14) . . ?
C01K C01G C018 120.3(2) . . ?
C01K C01G H01G 119.86(14) . . ?
C012 C01H F00E 118.6(2) . . ?
C01O C01H F00E 116.0(2) . . ?
C01O C01H C012 125.3(2) . . ?
C013 C01I F00K 120.8(2) . . ?
C01N C01I F00K 119.5(2) . . ?
C01N C01I C013 119.7(2) . . ?
H01J C01J C015 119.96(15) . . ?
C01K C01J C015 120.1(2) . . ?
C01K C01J H01J 119.96(15) . . ?
C01J C01K C01G 119.4(2) . . ?
H01K C01K C01G 120.28(14) . . ?
H01K C01K C01J 120.28(15) . . ?
H01L C01L C01F 121.04(16) . . ?
C01S C01L C01F 117.9(3) . . ?
C01S C01L H01L 121.04(17) . . ?
H01M C01M C01C 121.05(16) . . ?
C01R C01M C01C 117.9(3) . . ?
C01R C01M H01M 121.05(17) . . ?
C01I C01N F00M 120.1(2) . . ?
C01O C01N F00M 120.6(2) . . ?
C01O C01N C01I 119.3(2) . . ?
C01H C01O F00L 121.1(2) . . ?
C01N C01O F00L 120.3(2) . . ?
C01N C01O C01H 118.7(2) . . ?
C00T B01P N00O 100.19(16) . . ?
C012 B01P N00O 101.90(17) . . ?
C012 B01P C00T 121.09(18) . . ?
C014 B01P N00O 108.43(16) . . ?
C014 B01P C00T 113.85(18) . . ?
C014 B01P C012 109.48(18) . . ?
C00Q B01Q N00N 108.01(16) . . ?
C00T B01Q N00N 99.44(17) . . ?
C00T B01Q C00Q 116.15(18) . . ?
C00U B01Q N00N 106.47(17) . . ?
C00U B01Q C00Q 105.46(17) . . ?
C00U B01Q C00T 120.24(18) . . ?
H01R C01R C01M 119.70(17) . . ?
C01S C01R C01M 120.6(3) . . ?
C01S C01R H01R 119.70(18) . . ?
C01R C01S C01L 120.8(3) . . ?
H01S C01S C01L 119.60(17) . . ?
H01S C01S C01R 119.60(18) . . ?
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
F001 C010 1.367(2) . ?
F002 C00P 1.370(2) . ?
F003 C00S 1.374(3) . ?
F004 C00Y 1.376(3) . ?
F005 C00V 1.349(2) . ?
F006 C00R 1.350(2) . ?
F007 C00W 1.356(2) . ?
F008 C017 1.364(3) . ?
F009 C013 1.357(3) . ?
F00A C00Z 1.350(3) . ?
F00B C019 1.357(3) . ?
F00C C016 1.351(3) . ?
F00D C01B 1.349(3) . ?
F00E C01H 1.376(3) . ?
F00F C01E 1.348(3) . ?
F00G C01A 1.350(3) . ?
F00H C01C 1.369(3) . ?
F00I C01D 1.350(3) . ?
F00J C01F 1.370(3) . ?
F00K C01I 1.351(3) . ?
F00L C01O 1.348(3) . ?
F00M C01N 1.347(3) . ?
N00N N00O 1.458(3) . ?
N00N B01Q 1.659(3) . ?
N00N H00a 0.91(2) . ?
N00N H00b 0.94(3) . ?
N00O B01P 1.701(3) . ?
N00O H00c 0.92(2) . ?
N00O H00d 0.99(2) . ?
C00P C00Q 1.389(3) . ?
C00P C00V 1.383(3) . ?
C00Q C010 1.395(3) . ?
C00Q B01Q 1.641(3) . ?
C00R C00V 1.378(3) . ?
C00R C00W 1.381(3) . ?
C00S C00U 1.397(3) . ?
C00S C00Z 1.379(3) . ?
C00T H00T 0.9800 . ?
C00T C011 1.562(3) . ?
C00T B01P 1.664(3) . ?
C00T B01Q 1.637(4) . ?
C00U C016 1.399(3) . ?
C00U B01Q 1.654(3) . ?
C00W C010 1.372(3) . ?
C00X C011 1.515(3) . ?
C00X C015 1.393(3) . ?
C00X C018 1.398(3) . ?
C00Y C014 1.392(3) . ?
C00Y C01B 1.382(3) . ?
C00Z C01A 1.382(3) . ?
C011 H01a 0.9700 . ?
C011 H01b 0.9700 . ?
C012 C013 1.392(3) . ?
C012 C01H 1.397(3) . ?
C012 B01P 1.645(4) . ?
C013 C01I 1.385(3) . ?
C014 C017 1.398(3) . ?
C014 B01P 1.637(4) . ?
C015 H015 0.9300 . ?
C015 C01J 1.392(3) . ?
C016 C01D 1.379(3) . ?
C017 C019 1.380(3) . ?
C018 H018 0.9300 . ?
C018 C01G 1.395(3) . ?
C019 C01E 1.373(3) . ?
C01A C01D 1.375(4) . ?
C01B C01E 1.377(3) . ?
C01C C01F 1.369(3) . ?
C01C C01M 1.365(4) . ?
C01F C01L 1.366(4) . ?
C01G H01G 0.9300 . ?
C01G C01K 1.384(4) . ?
C01H C01O 1.372(4) . ?
C01I C01N 1.376(4) . ?
C01J H01J 0.9300 . ?
C01J C01K 1.389(3) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01S 1.380(4) . ?
C01M H01M 0.9300 . ?
C01M C01R 1.386(4) . ?
C01N C01O 1.384(4) . ?
C01R H01R 0.9300 . ?
C01R C01S 1.380(4) . ?
C01S H01S 0.9300 . ?
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
F001 C010 C00Q C00P 177.08(19) . . . . ?
F001 C010 C00Q B01Q -3.5(2) . . . . ?
F001 C010 C00W F007 1.3(2) . . . . ?
F001 C010 C00W C00R -176.91(19) . . . . ?
F002 C00P C00Q C010 179.6(2) . . . . ?
F002 C00P C00Q B01Q 0.3(3) . . . . ?
F002 C00P C00V F005 1.7(2) . . . . ?
F002 C00P C00V C00R -178.18(18) . . . . ?
F003 C00S C00U C016 -179.72(19) . . . . ?
F003 C00S C00U B01Q -9.9(2) . . . . ?
F003 C00S C00Z F00A -0.0(2) . . . . ?
F003 C00S C00Z C01A -179.56(18) . . . . ?
F004 C00Y C014 C017 -177.68(18) . . . . ?
F004 C00Y C014 B01P 10.2(2) . . . . ?
F004 C00Y C01B F00D -0.5(2) . . . . ?
F004 C00Y C01B C01E 179.17(18) . . . . ?
F005 C00V C00P C00Q -178.37(19) . . . . ?
F005 C00V C00R F006 -0.5(2) . . . . ?
F005 C00V C00R C00W 178.6(2) . . . . ?
F006 C00R C00V C00P 179.3(2) . . . . ?
F006 C00R C00W F007 0.8(2) . . . . ?
F006 C00R C00W C010 179.1(2) . . . . ?
F007 C00W C00R C00V -178.3(2) . . . . ?
F007 C00W C010 C00Q 179.82(19) . . . . ?
F008 C017 C014 C00Y -179.55(19) . . . . ?
F008 C017 C014 B01P -6.9(2) . . . . ?
F008 C017 C019 F00B -0.7(2) . . . . ?
F008 C017 C019 C01E 177.56(18) . . . . ?
F009 C013 C012 C01H -175.2(2) . . . . ?
F009 C013 C012 B01P -1.2(3) . . . . ?
F009 C013 C01I F00K -3.4(2) . . . . ?
F009 C013 C01I C01N 175.6(2) . . . . ?
F00A C00Z C00S C00U -178.70(18) . . . . ?
F00A C00Z C01A F00G -0.8(2) . . . . ?
F00A C00Z C01A C01D 179.2(2) . . . . ?
F00B C019 C017 C014 -177.99(18) . . . . ?
F00B C019 C01E F00F -1.0(2) . . . . ?
F00B C019 C01E C01B 179.8(2) . . . . ?
F00C C016 C00U C00S 178.4(2) . . . . ?
F00C C016 C00U B01Q 9.4(3) . . . . ?
F00C C016 C01D F00I 1.0(2) . . . . ?
F00C C016 C01D C01A -178.10(19) . . . . ?
F00D C01B C00Y C014 178.91(18) . . . . ?
F00D C01B C01E F00F -0.6(2) . . . . ?
F00D C01B C01E C019 178.7(2) . . . . ?
F00E C01H C012 C013 177.9(2) . . . . ?
F00E C01H C012 B01P 3.4(3) . . . . ?
F00E C01H C01O F00L 0.9(3) . . . . ?
F00E C01H C01O C01N -178.8(2) . . . . ?
F00F C01E C019 C017 -179.2(2) . . . . ?
F00F C01E C01B C00Y 179.8(2) . . . . ?
F00G C01A C00Z C00S 178.7(2) . . . . ?
F00G C01A C01D F00I 1.2(2) . . . . ?
F00G C01A C01D C016 -179.7(2) . . . . ?
F00H C01C C01F F00J 1.5(2) . . . . ?
F00H C01C C01F C01L -177.7(2) . . . . ?
F00H C01C C01M C01R 177.4(2) . . . . ?
F00I C01D C016 C00U 179.52(19) . . . . ?
F00I C01D C01A C00Z -178.8(2) . . . . ?
F00J C01F C01C C01M 179.4(2) . . . . ?
F00J C01F C01L C01S -178.7(2) . . . . ?
F00K C01I C013 C012 179.7(2) . . . . ?
F00K C01I C01N F00M -0.8(3) . . . . ?
F00K C01I C01N C01O 179.4(3) . . . . ?
F00L C01O C01H C012 179.7(2) . . . . ?
F00L C01O C01N F00M 0.8(3) . . . . ?
F00L C01O C01N C01I -179.4(3) . . . . ?
F00M C01N C01I C013 -179.8(3) . . . . ?
F00M C01N C01O C01H -179.5(3) . . . . ?
N00N B01Q C00Q C00P -3.3(2) . . . . ?
N00N B01Q C00Q C010 177.44(17) . . . . ?
N00N B01Q C00T C011 -93.49(16) . . . . ?
N00N B01Q C00T B01P 31.56(18) . . . . ?
N00N B01Q C00U C00S 57.3(2) . . . . ?
N00N B01Q C00U C016 -134.48(17) . . . . ?
N00O B01P C00T C011 112.77(16) . . . . ?
N00O B01P C00T B01Q -9.66(18) . . . . ?
N00O B01P C012 C013 138.94(17) . . . . ?
N00O B01P C012 C01H -47.4(2) . . . . ?
N00O B01P C014 C00Y -29.4(2) . . . . ?
N00O B01P C014 C017 159.10(16) . . . . ?
C00P C00Q C010 C00W -1.4(2) . . . . ?
C00P C00Q B01Q C00T -113.9(2) . . . . ?
C00P C00Q B01Q C00U 110.2(2) . . . . ?
C00P C00V C00R C00W -1.6(3) . . . . ?
C00Q C010 C00W C00R 1.6(3) . . . . ?
C00Q B01Q C00T C011 22.03(19) . . . . ?
C00Q B01Q C00T B01P 147.07(18) . . . . ?
C00Q B01Q C00U C00S -57.32(18) . . . . ?
C00Q B01Q C00U C016 110.92(18) . . . . ?
C00S C00U C016 C01D -0.0(2) . . . . ?
C00S C00U B01Q C00T 169.01(18) . . . . ?
C00S C00Z C01A C01D -1.3(2) . . . . ?
C00T C011 C00X C015 -143.49(19) . . . . ?
C00T C011 C00X C018 41.0(2) . . . . ?
C00T B01P C012 C013 29.2(3) . . . . ?
C00T B01P C012 C01H -157.2(2) . . . . ?
C00T B01P C014 C00Y 81.2(2) . . . . ?
C00T B01P C014 C017 -90.3(2) . . . . ?
C00T B01Q C00U C016 -22.7(2) . . . . ?
C00U C016 C01D C01A 0.4(3) . . . . ?
C00X C015 C01J C01K 0.3(3) . . . . ?
C00X C018 C01G C01K 0.1(2) . . . . ?
C00Y C014 C017 C019 -2.3(2) . . . . ?
C00Y C014 B01P C012 -139.7(2) . . . . ?
C00Y C01B C01E C019 -0.9(2) . . . . ?
C00Z C01A C01D C016 0.3(3) . . . . ?
C012 C013 C01I C01N -1.3(3) . . . . ?
C012 C01H C01O C01N -0.0(3) . . . . ?
C012 B01P C014 C017 48.7(2) . . . . ?
C013 C01I C01N C01O 0.3(3) . . . . ?
C014 C017 C019 C01E 0.2(3) . . . . ?
C015 C01J C01K C01G 1.0(3) . . . . ?
C017 C019 C01E C01B 1.5(3) . . . . ?
C018 C01G C01K C01J -1.2(3) . . . . ?
C01C C01F C01L C01S 0.6(3) . . . . ?
C01C C01M C01R C01S 0.0(3) . . . . ?
C01F C01L C01S C01R -1.0(3) . . . . ?
C01H C01O C01N C01I 0.3(3) . . . . ?
C01L C01S C01R C01M 0.7(3) . . . . ?
