#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:55:14 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/02/4350259.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_4350259
loop_
_publ_author_name
'Yam, Mandy'
'Chong, Jonathan H.'
'Tsang, Chi-Wing'
'Patrick, Brian O.'
'Lam, Anita E.'
'Gates, Derek P.'
_publ_section_title
;
 Scope and limitations of the base-catalyzed phospha-peterson P=C
 bond-forming reaction.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5225
_journal_page_last               5234
_journal_paper_doi               10.1021/ic060236p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C22 H19 F2 P'
_chemical_formula_weight         352.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2002-09-12
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                69.626(8)
_cell_angle_beta                 71.699(8)
_cell_angle_gamma                86.12(1)
_cell_formula_units_Z            4
_cell_length_a                   9.3394(2)
_cell_length_b                   14.1908(3)
_cell_length_c                   15.6207(3)
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.30
_cell_volume                     1840.57(15)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.85
_diffrn_measured_fraction_theta_max 0.85
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03635
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16453
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_description       chip
_exptl_crystal_F_000             736.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.0013
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²) + 0.00090|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1234
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                4928
_reflns_number_total             7452
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ic060236psi20060211_073220.cif
_cod_data_source_block           dg014/Mandy063
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1840.6(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C22 H19 F2 P '
_cod_database_code               4350259
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
P(1) 0.15364(6) -0.33415(4) 0.30854(3) 0.0324(1) 1.000 Uani d
P(2) 0.44682(6) 0.10800(4) 0.41238(3) 0.0281(1) 1.000 Uani d
F(1) 0.0662(2) 0.1081(1) 0.3591(1) 0.0535(4) 1.000 Uani d
F(2) -0.1223(2) -0.1583(1) -0.0688(1) 0.0835(6) 1.000 Uani d
F(3) 0.5614(2) -0.11978(9) 0.10395(9) 0.0527(4) 1.000 Uani d
F(4) 0.8334(2) 0.5331(1) 0.0782(1) 0.1004(6) 1.000 Uani d
C(1) 0.0949(2) -0.2264(1) 0.2425(1) 0.0272(4) 1.000 Uani d
C(2) 0.0897(2) -0.1369(1) 0.2718(1) 0.0251(4) 1.000 Uani d
C(3) 0.1956(2) -0.1194(1) 0.3120(1) 0.0315(5) 1.000 Uani d
C(4) 0.1870(2) -0.0379(2) 0.3424(1) 0.0352(5) 1.000 Uani d
C(5) 0.0728(2) 0.0269(1) 0.3313(1) 0.0346(5) 1.000 Uani d
C(6) -0.0338(2) 0.0131(2) 0.2926(1) 0.0356(5) 1.000 Uani d
C(7) -0.0237(2) -0.0686(1) 0.2624(1) 0.0308(5) 1.000 Uani d
C(8) 0.0403(2) -0.2123(1) 0.1595(1) 0.0277(5) 1.000 Uani d
C(9) 0.0993(3) -0.1320(1) 0.0738(1) 0.0379(5) 1.000 Uani d
C(10) 0.0481(3) -0.1154(2) -0.0040(1) 0.0497(7) 1.000 Uani d
C(11) -0.0666(3) -0.1768(2) 0.0061(2) 0.0526(8) 1.000 Uani d
C(12) -0.1300(3) -0.2564(2) 0.0889(2) 0.0463(7) 1.000 Uani d
C(13) -0.0738(2) -0.2745(1) 0.1653(1) 0.0356(5) 1.000 Uani d
C(14) 0.1672(2) -0.4248(1) 0.2471(1) 0.0288(5) 1.000 Uani d
C(15) 0.0768(2) -0.5142(1) 0.2956(1) 0.0346(5) 1.000 Uani d
C(16) 0.0980(2) -0.5895(1) 0.2561(1) 0.0391(6) 1.000 Uani d
C(17) 0.2067(3) -0.5810(2) 0.1702(2) 0.0430(6) 1.000 Uani d
C(18) 0.2955(3) -0.4920(2) 0.1222(1) 0.0459(6) 1.000 Uani d
C(19) 0.2788(2) -0.4139(2) 0.1586(1) 0.0370(5) 1.000 Uani d
C(20) -0.0447(3) -0.5310(2) 0.3905(2) 0.0566(7) 1.000 Uani d
C(21) 0.2332(4) -0.6667(2) 0.1317(2) 0.073(1) 1.000 Uani d
C(22) 0.3845(3) -0.3217(2) 0.1040(2) 0.0599(7) 1.000 Uani d
C(23) 0.5418(2) 0.1541(1) 0.2936(1) 0.0245(4) 1.000 Uani d
C(24) 0.5543(2) 0.0817(1) 0.2419(1) 0.0240(4) 1.000 Uani d
C(25) 0.5225(2) 0.1114(1) 0.1548(1) 0.0326(5) 1.000 Uani d
C(26) 0.5243(2) 0.0442(2) 0.1083(1) 0.0372(6) 1.000 Uani d
C(27) 0.5604(2) -0.0530(1) 0.1491(1) 0.0332(5) 1.000 Uani d
C(28) 0.5954(2) -0.0856(1) 0.2333(1) 0.0312(5) 1.000 Uani d
C(29) 0.5918(2) -0.0177(1) 0.2796(1) 0.0265(4) 1.000 Uani d
C(30) 0.6137(2) 0.2558(1) 0.2356(1) 0.0264(4) 1.000 Uani d
C(31) 0.7519(2) 0.2665(1) 0.1637(1) 0.0385(5) 1.000 Uani d
C(32) 0.8266(3) 0.3594(2) 0.1106(2) 0.0539(7) 1.000 Uani d
C(33) 0.7604(3) 0.4414(2) 0.1294(2) 0.0576(7) 1.000 Uani d
C(34) 0.6223(3) 0.4360(2) 0.1976(2) 0.0489(7) 1.000 Uani d
C(35) 0.5492(2) 0.3425(1) 0.2504(1) 0.0345(5) 1.000 Uani d
C(36) 0.4591(2) 0.2034(1) 0.4644(1) 0.0249(4) 1.000 Uani d
C(37) 0.5944(2) 0.2275(1) 0.4757(1) 0.0269(4) 1.000 Uani d
C(38) 0.5909(2) 0.2917(1) 0.5267(1) 0.0290(5) 1.000 Uani d
C(39) 0.4579(2) 0.3326(1) 0.5669(1) 0.0311(5) 1.000 Uani d
C(40) 0.3257(2) 0.3077(1) 0.5550(1) 0.0324(5) 1.000 Uani d
C(41) 0.3236(2) 0.2445(1) 0.5042(1) 0.0282(5) 1.000 Uani d
C(42) 0.7427(2) 0.1869(2) 0.4340(1) 0.0348(5) 1.000 Uani d
C(43) 0.4582(3) 0.3995(2) 0.6238(2) 0.0441(6) 1.000 Uani d
C(44) 0.1781(2) 0.2236(2) 0.4899(1) 0.0386(6) 1.000 Uani d
H(3) 0.2770 -0.1661 0.3190 0.037 1.000 Uiso c
H(4) 0.2605 -0.0264 0.3711 0.042 1.000 Uiso c
H(6) -0.1145 0.0601 0.2861 0.043 1.000 Uiso c
H(7) -0.0986 -0.0790 0.2340 0.037 1.000 Uiso c
H(9) 0.1788 -0.0871 0.0687 0.045 1.000 Uiso c
H(10) 0.0928 -0.0607 -0.0647 0.059 1.000 Uiso c
H(12) -0.2124 -0.2994 0.0939 0.055 1.000 Uiso c
H(13) -0.1153 -0.3320 0.2243 0.042 1.000 Uiso c
H(16) 0.0331 -0.6512 0.2907 0.047 1.000 Uiso c
H(18) 0.3727 -0.4841 0.0607 0.055 1.000 Uiso c
H(20A) -0.0930 -0.5981 0.4135 0.068 1.000 Uiso c
H(20B) -0.1198 -0.4800 0.3824 0.068 1.000 Uiso c
H(20C) 0.0010 -0.5259 0.4376 0.068 1.000 Uiso c
H(21C) 0.1357 -0.6991 0.1441 0.087 1.000 Uiso c
H(21A) 0.2950 -0.7158 0.1642 0.087 1.000 Uiso c
H(21B) 0.2851 -0.6408 0.0626 0.087 1.000 Uiso c
H(22B) 0.4155 -0.3007 0.1492 0.072 1.000 Uiso c
H(22C) 0.3329 -0.2672 0.0683 0.072 1.000 Uiso c
H(22A) 0.4741 -0.3376 0.0587 0.072 1.000 Uiso c
H(25) 0.4992 0.1816 0.1258 0.039 1.000 Uiso c
H(26) 0.4998 0.0654 0.0480 0.044 1.000 Uiso c
H(28) 0.6224 -0.1552 0.2603 0.037 1.000 Uiso c
H(29) 0.6160 -0.0400 0.3399 0.032 1.000 Uiso c
H(31) 0.7976 0.2065 0.1509 0.046 1.000 Uiso c
H(32) 0.9242 0.3662 0.0606 0.065 1.000 Uiso c
H(34) 0.5773 0.4969 0.2087 0.059 1.000 Uiso c
H(35) 0.4505 0.3370 0.2988 0.041 1.000 Uiso c
H(38) 0.6849 0.3085 0.5345 0.035 1.000 Uiso c
H(40) 0.2313 0.3356 0.5829 0.039 1.000 Uiso c
H(42C) 0.8174 0.1997 0.4611 0.041 1.000 Uiso c
H(42A) 0.7771 0.2200 0.3641 0.041 1.000 Uiso c
H(42B) 0.7293 0.1142 0.4497 0.041 1.000 Uiso c
H(43B) 0.5572 0.4351 0.5993 0.053 1.000 Uiso c
H(43C) 0.4380 0.3586 0.6916 0.053 1.000 Uiso c
H(43A) 0.3800 0.4488 0.6167 0.053 1.000 Uiso c
H(44A) 0.0950 0.2538 0.5266 0.046 1.000 Uiso c
H(44B) 0.1578 0.1506 0.5128 0.046 1.000 Uiso c
H(44C) 0.1869 0.2523 0.4217 0.046 1.000 Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 88 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 76 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P 0 4 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F 0 8 0.014 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) P(1) C(14) 107.14(9) yes
C(23) P(2) C(36) 108.17(8) yes
P(1) C(1) C(2) 117.8(1) yes
P(1) C(1) C(8) 126.5(1) yes
C(2) C(1) C(8) 115.7(2) yes
C(1) C(2) C(3) 121.5(2) yes
C(1) C(2) C(7) 120.8(2) yes
C(3) C(2) C(7) 117.7(2) yes
C(2) C(3) C(4) 121.3(2) yes
C(2) C(3) H(3) 119.3 no
C(4) C(3) H(3) 119.4 no
C(3) C(4) C(5) 118.4(2) yes
C(3) C(4) H(4) 121.0 no
C(5) C(4) H(4) 120.6 no
F(1) C(5) C(4) 118.5(2) yes
F(1) C(5) C(6) 118.9(2) yes
C(4) C(5) C(6) 122.6(2) yes
C(5) C(6) C(7) 118.4(2) yes
C(5) C(6) H(6) 120.8 no
C(7) C(6) H(6) 120.8 no
C(2) C(7) C(6) 121.6(2) yes
C(2) C(7) H(7) 119.2 no
C(6) C(7) H(7) 119.2 no
C(1) C(8) C(9) 119.8(2) yes
C(1) C(8) C(13) 121.9(2) yes
C(9) C(8) C(13) 118.2(2) yes
C(8) C(9) C(10) 121.2(2) yes
C(8) C(9) H(9) 119.3 no
C(10) C(9) H(9) 119.5 no
C(9) C(10) C(11) 118.3(2) yes
C(9) C(10) H(10) 120.8 no
C(11) C(10) H(10) 120.9 no
F(2) C(11) C(10) 118.7(2) yes
F(2) C(11) C(12) 118.3(2) yes
C(10) C(11) C(12) 123.0(2) yes
C(11) C(12) C(13) 118.1(2) yes
C(11) C(12) H(12) 121.0 no
C(13) C(12) H(12) 120.9 no
C(8) C(13) C(12) 121.1(2) yes
C(8) C(13) H(13) 119.5 no
C(12) C(13) H(13) 119.5 no
P(1) C(14) C(15) 118.5(1) yes
P(1) C(14) C(19) 122.0(1) yes
C(15) C(14) C(19) 118.9(2) yes
C(14) C(15) C(16) 119.8(2) yes
C(14) C(15) C(20) 121.8(2) yes
C(16) C(15) C(20) 118.4(2) yes
C(15) C(16) C(17) 122.4(2) yes
C(15) C(16) H(16) 118.7 no
C(17) C(16) H(16) 118.9 no
C(16) C(17) C(18) 117.5(2) yes
C(16) C(17) C(21) 121.2(2) yes
C(18) C(17) C(21) 121.2(2) yes
C(17) C(18) C(19) 122.5(2) yes
C(17) C(18) H(18) 118.8 no
C(19) C(18) H(18) 118.8 no
C(14) C(19) C(18) 118.9(2) yes
C(14) C(19) C(22) 121.9(2) yes
C(18) C(19) C(22) 119.1(2) yes
C(15) C(20) H(20A) 109.5 no
C(15) C(20) H(20B) 109.6 no
C(15) C(20) H(20C) 109.3 no
H(20A) C(20) H(20B) 109.8 no
H(20A) C(20) H(20C) 109.3 no
H(20B) C(20) H(20C) 109.3 no
C(17) C(21) H(21C) 109.2 no
C(17) C(21) H(21A) 109.2 no
C(17) C(21) H(21B) 109.6 no
H(21C) C(21) H(21A) 109.4 no
H(21C) C(21) H(21B) 109.6 no
H(21A) C(21) H(21B) 109.8 no
C(19) C(22) H(22B) 109.6 no
C(19) C(22) H(22C) 109.5 no
C(19) C(22) H(22A) 109.5 no
H(22B) C(22) H(22C) 109.6 no
H(22B) C(22) H(22A) 109.4 no
H(22C) C(22) H(22A) 109.3 no
P(2) C(23) C(24) 114.9(1) yes
P(2) C(23) C(30) 128.3(1) yes
C(24) C(23) C(30) 116.8(1) yes
C(23) C(24) C(25) 120.2(2) yes
C(23) C(24) C(29) 121.9(1) yes
C(25) C(24) C(29) 117.9(2) yes
C(24) C(25) C(26) 121.4(2) yes
C(24) C(25) H(25) 119.3 no
C(26) C(25) H(25) 119.3 no
C(25) C(26) C(27) 118.4(2) yes
C(25) C(26) H(26) 120.8 no
C(27) C(26) H(26) 120.9 no
F(3) C(27) C(26) 118.6(2) yes
F(3) C(27) C(28) 118.7(2) yes
C(26) C(27) C(28) 122.7(2) yes
C(27) C(28) C(29) 118.4(2) yes
C(27) C(28) H(28) 121.0 no
C(29) C(28) H(28) 120.6 no
C(24) C(29) C(28) 121.3(2) yes
C(24) C(29) H(29) 119.4 no
C(28) C(29) H(29) 119.3 no
C(23) C(30) C(31) 119.5(2) yes
C(23) C(30) C(35) 122.5(2) yes
C(31) C(30) C(35) 118.0(2) yes
C(30) C(31) C(32) 121.6(2) yes
C(30) C(31) H(31) 119.2 no
C(32) C(31) H(31) 119.2 no
C(31) C(32) C(33) 118.0(2) yes
C(31) C(32) H(32) 121.2 no
C(33) C(32) H(32) 120.8 no
F(4) C(33) C(32) 118.6(2) yes
F(4) C(33) C(34) 118.4(2) yes
C(32) C(33) C(34) 123.0(2) yes
C(33) C(34) C(35) 118.3(2) yes
C(33) C(34) H(34) 120.9 no
C(35) C(34) H(34) 120.9 no
C(30) C(35) C(34) 121.0(2) yes
C(30) C(35) H(35) 119.3 no
C(34) C(35) H(35) 119.7 no
P(2) C(36) C(37) 122.3(1) yes
P(2) C(36) C(41) 117.6(1) yes
C(37) C(36) C(41) 119.6(2) yes
C(36) C(37) C(38) 119.0(2) yes
C(36) C(37) C(42) 122.1(2) yes
C(38) C(37) C(42) 119.0(2) yes
C(37) C(38) C(39) 122.2(2) yes
C(37) C(38) H(38) 119.0 no
C(39) C(38) H(38) 118.8 no
C(38) C(39) C(40) 117.9(2) yes
C(38) C(39) C(43) 120.5(2) yes
C(40) C(39) C(43) 121.6(2) yes
C(39) C(40) C(41) 122.0(2) yes
C(39) C(40) H(40) 119.0 no
C(41) C(40) H(40) 119.0 no
C(36) C(41) C(40) 119.3(2) yes
C(36) C(41) C(44) 120.9(2) yes
C(40) C(41) C(44) 119.8(2) yes
C(37) C(42) H(42C) 109.5 no
C(37) C(42) H(42A) 109.4 no
C(37) C(42) H(42B) 109.3 no
H(42C) C(42) H(42A) 109.7 no
H(42C) C(42) H(42B) 109.6 no
H(42A) C(42) H(42B) 109.5 no
C(39) C(43) H(43B) 109.4 no
C(39) C(43) H(43C) 109.7 no
C(39) C(43) H(43A) 109.5 no
H(43B) C(43) H(43C) 109.5 no
H(43B) C(43) H(43A) 109.2 no
H(43C) C(43) H(43A) 109.5 no
C(41) C(44) H(44A) 109.5 no
C(41) C(44) H(44B) 109.3 no
C(41) C(44) H(44C) 109.6 no
H(44A) C(44) H(44B) 109.3 no
H(44A) C(44) H(44C) 109.6 no
H(44B) C(44) H(44C) 109.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P(1) C(1) 1.688(2) yes
P(1) C(14) 1.831(2) yes
P(2) C(23) 1.691(2) yes
P(2) C(36) 1.830(2) yes
F(1) C(5) 1.358(2) yes
F(2) C(11) 1.363(2) yes
F(3) C(27) 1.362(2) yes
F(4) C(33) 1.360(2) yes
C(1) C(2) 1.486(2) yes
C(1) C(8) 1.484(2) yes
C(2) C(3) 1.402(3) yes
C(2) C(7) 1.393(2) yes
C(3) C(4) 1.384(3) yes
C(3) H(3) 0.98 no
C(4) C(5) 1.373(3) yes
C(4) H(4) 0.98 no
C(5) C(6) 1.371(3) yes
C(6) C(7) 1.384(3) yes
C(6) H(6) 0.98 no
C(7) H(7) 0.98 no
C(8) C(9) 1.398(2) yes
C(8) C(13) 1.391(3) yes
C(9) C(10) 1.383(3) yes
C(9) H(9) 0.98 no
C(10) C(11) 1.361(4) yes
C(10) H(10) 0.98 no
C(11) C(12) 1.376(3) yes
C(12) C(13) 1.388(3) yes
C(12) H(12) 0.98 no
C(13) H(13) 0.98 no
C(14) C(15) 1.404(2) yes
C(14) C(19) 1.411(2) yes
C(15) C(16) 1.385(3) yes
C(15) C(20) 1.508(3) yes
C(16) C(17) 1.376(3) yes
C(16) H(16) 0.98 no
C(17) C(18) 1.391(3) yes
C(17) C(21) 1.509(3) yes
C(18) C(19) 1.390(3) yes
C(18) H(18) 0.98 no
C(19) C(22) 1.511(3) yes
C(20) H(20A) 0.98 no
C(20) H(20B) 0.98 no
C(20) H(20C) 0.98 no
C(21) H(21C) 0.98 no
C(21) H(21A) 0.98 no
C(21) H(21B) 0.98 no
C(22) H(22B) 0.98 no
C(22) H(22C) 0.98 no
C(22) H(22A) 0.98 no
C(23) C(24) 1.491(2) yes
C(23) C(30) 1.482(2) yes
C(24) C(25) 1.398(2) yes
C(24) C(29) 1.394(2) yes
C(25) C(26) 1.382(3) yes
C(25) H(25) 0.98 no
C(26) C(27) 1.372(3) yes
C(26) H(26) 0.98 no
C(27) C(28) 1.371(3) yes
C(28) C(29) 1.385(2) yes
C(28) H(28) 0.98 no
C(29) H(29) 0.98 no
C(30) C(31) 1.396(3) yes
C(30) C(35) 1.392(3) yes
C(31) C(32) 1.383(3) yes
C(31) H(31) 0.98 no
C(32) C(33) 1.360(3) yes
C(32) H(32) 0.98 no
C(33) C(34) 1.378(3) yes
C(34) C(35) 1.384(3) yes
C(34) H(34) 0.98 no
C(35) H(35) 0.98 no
C(36) C(37) 1.409(2) yes
C(36) C(41) 1.410(2) yes
C(37) C(38) 1.396(2) yes
C(37) C(42) 1.504(3) yes
C(38) C(39) 1.393(3) yes
C(38) H(38) 0.98 no
C(39) C(40) 1.391(3) yes
C(39) C(43) 1.510(3) yes
C(40) C(41) 1.393(3) yes
C(40) H(40) 0.98 no
C(41) C(44) 1.509(3) yes
C(42) H(42C) 0.98 no
C(42) H(42A) 0.98 no
C(42) H(42B) 0.98 no
C(43) H(43B) 0.98 no
C(43) H(43C) 0.98 no
C(43) H(43A) 0.98 no
C(44) H(44A) 0.98 no
C(44) H(44B) 0.98 no
C(44) H(44C) 0.98 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(1) C(42) 3.159(2) 1_455 no
F(1) C(44) 3.444(2) . no
F(2) C(6) 3.284(3) 2 no
F(2) C(21) 3.302(3) 2_545 no
F(2) F(3) 3.480(2) 1_455 no
F(2) C(7) 3.549(2) 2 no
F(3) C(12) 3.355(3) 1_655 no
F(3) C(22) 3.403(3) . no
F(3) C(26) 3.444(2) 2_655 no
F(3) C(11) 3.494(3) 1_655 no
F(4) C(12) 3.096(3) 1_665 no
F(4) C(21) 3.395(4) 2_655 no
F(4) C(32) 3.571(3) 2_765 no
C(3) C(27) 3.506(3) . no
C(3) C(28) 3.554(3) . no
C(4) C(24) 3.559(2) . no
C(4) C(29) 3.600(3) . no
C(7) C(29) 3.559(3) 1_455 no
C(7) C(44) 3.590(3) 2_556 no
C(10) C(10) 3.373(4) 2 no
C(18) C(34) 3.570(4) 1_545 no
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_publ_flag
P(1) C(1) C(2) C(3) 34.1(2) no
P(1) C(1) C(2) C(7) -144.3(1) no
P(1) C(1) C(8) C(9) -130.5(2) no
P(1) C(1) C(8) C(13) 52.4(2) no
P(1) C(14) C(15) C(16) -171.9(2) no
P(1) C(14) C(15) C(20) 8.3(3) no
P(1) C(14) C(19) C(18) 171.5(2) no
P(1) C(14) C(19) C(22) -6.1(3) no
P(2) C(23) C(24) C(25) 132.9(2) no
P(2) C(23) C(24) C(29) -44.6(2) no
P(2) C(23) C(30) C(31) 141.2(2) no
P(2) C(23) C(30) C(35) -38.3(3) no
P(2) C(36) C(37) C(38) -172.1(1) no
P(2) C(36) C(37) C(42) 8.4(2) no
P(2) C(36) C(41) C(40) 172.1(1) no
P(2) C(36) C(41) C(44) -9.9(2) no
F(1) C(5) C(4) C(3) -178.6(2) no
F(1) C(5) C(6) C(7) 178.4(2) no
F(2) C(11) C(10) C(9) 177.1(2) no
F(2) C(11) C(12) C(13) -179.5(2) no
F(3) C(27) C(26) C(25) 179.6(2) no
F(3) C(27) C(28) C(29) -179.0(2) no
F(4) C(33) C(32) C(31) 179.4(2) no
F(4) C(33) C(34) C(35) -179.2(2) no
C(1) P(1) C(14) C(15) -119.0(2) no
C(1) P(1) C(14) C(19) 69.5(2) no
C(1) C(2) C(3) C(4) -177.6(2) no
C(1) C(2) C(7) C(6) 177.5(2) no
C(1) C(8) C(9) C(10) -178.4(2) no
C(1) C(8) C(13) C(12) 176.0(2) no
C(2) C(1) P(1) C(14) -173.9(1) no
C(2) C(1) C(8) C(9) 52.5(2) no
C(2) C(1) C(8) C(13) -124.7(2) no
C(2) C(3) C(4) C(5) -0.9(3) no
C(2) C(7) C(6) C(5) 1.1(3) no
C(3) C(2) C(1) C(8) -148.6(2) no
C(3) C(2) C(7) C(6) -0.9(3) no
C(3) C(4) C(5) C(6) 1.0(3) no
C(4) C(3) C(2) C(7) 0.8(2) no
C(4) C(5) C(6) C(7) -1.1(3) no
C(7) C(2) C(1) C(8) 33.0(2) no
C(8) C(1) P(1) C(14) 9.2(2) no
C(8) C(9) C(10) C(11) 2.9(3) no
C(8) C(13) C(12) C(11) 1.8(3) no
C(9) C(8) C(13) C(12) -1.3(3) no
C(9) C(10) C(11) C(12) -2.4(4) no
C(10) C(9) C(8) C(13) -1.1(3) no
C(10) C(11) C(12) C(13) 0.1(4) no
C(14) C(15) C(16) C(17) 0.6(3) no
C(14) C(19) C(18) C(17) -0.4(3) no
C(15) C(14) C(19) C(18) 0.1(3) no
C(15) C(14) C(19) C(22) -177.6(2) no
C(15) C(16) C(17) C(18) -1.0(3) no
C(15) C(16) C(17) C(21) 176.4(2) no
C(16) C(15) C(14) C(19) -0.2(3) no
C(16) C(17) C(18) C(19) 0.9(3) no
C(17) C(16) C(15) C(20) -179.6(2) no
C(17) C(18) C(19) C(22) 177.3(2) no
C(19) C(14) C(15) C(20) -179.9(2) no
C(19) C(18) C(17) C(21) -176.6(2) no
C(23) P(2) C(36) C(37) -71.0(2) no
C(23) P(2) C(36) C(41) 116.5(1) no
C(23) C(24) C(25) C(26) -176.0(2) no
C(23) C(24) C(29) C(28) 176.6(2) no
C(23) C(30) C(31) C(32) -177.1(2) no
C(23) C(30) C(35) C(34) 177.3(2) no
C(24) C(23) P(2) C(36) 174.8(1) no
C(24) C(23) C(30) C(31) -38.4(2) no
C(24) C(23) C(30) C(35) 142.1(2) no
C(24) C(25) C(26) C(27) -0.9(3) no
C(24) C(29) C(28) C(27) -0.3(3) no
C(25) C(24) C(23) C(30) -47.4(2) no
C(25) C(24) C(29) C(28) -1.0(3) no
C(25) C(26) C(27) C(28) -0.4(3) no
C(26) C(25) C(24) C(29) 1.6(3) no
C(26) C(27) C(28) C(29) 1.0(3) no
C(29) C(24) C(23) C(30) 135.1(2) no
C(30) C(23) P(2) C(36) -4.9(2) no
C(30) C(31) C(32) C(33) -0.9(4) no
C(30) C(35) C(34) C(33) 0.5(3) no
C(31) C(30) C(35) C(34) -2.1(3) no
C(31) C(32) C(33) C(34) -0.9(4) no
C(32) C(31) C(30) C(35) 2.4(3) no
C(32) C(33) C(34) C(35) 1.1(4) no
C(36) C(37) C(38) C(39) 0.2(3) no
C(36) C(41) C(40) C(39) 0.7(3) no
C(37) C(36) C(41) C(40) -0.6(2) no
C(37) C(36) C(41) C(44) 177.5(2) no
C(37) C(38) C(39) C(40) -0.1(3) no
C(37) C(38) C(39) C(43) 178.3(2) no
C(38) C(37) C(36) C(41) 0.2(2) no
C(38) C(39) C(40) C(41) -0.3(3) no
C(39) C(38) C(37) C(42) 179.7(2) no
C(39) C(40) C(41) C(44) -177.4(2) no
C(41) C(36) C(37) C(42) -179.3(2) no
C(41) C(40) C(39) C(43) -178.7(2) no
