#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:18:50 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/14/7121415.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_7121415
loop_
_publ_author_name
'Zhou, Xiaoxi'
'Huang, Fanping'
'Tang, Chun'
'Zhuo, Qingde'
'Chen, Zhixin'
'Zhang, Hong'
'Xia, Haiping'
_publ_section_title
;
 A missing member of conjugated N-heterocycles: realizing
 pyrido[1,2-α]azepine by reacting ruthenium alkenylcarbene complex with
 alkyne.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4009
_journal_page_last               4012
_journal_paper_doi               10.1039/c8cc00758f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'C31 H28 N P, 2(B F4), 0.5(C H2 Cl2), 0.25(O)'
_chemical_formula_sum            'C31.5 H28 B2 Cl F8 N O0.25 P'
_chemical_formula_weight         664.59
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2015-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-05-07 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                107.395(2)
_cell_angle_beta                 100.184(2)
_cell_angle_gamma                106.684(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2290(7)
_cell_length_b                   12.4861(7)
_cell_length_c                   15.3456(7)
_cell_measurement_reflns_used    7012
_cell_measurement_temperature    173
_cell_measurement_theta_max      54.89
_cell_measurement_theta_min      6.29
_cell_volume                     1548.27(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15215
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.147
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.2629
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.0838
_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)+(0.1409P)²+0.9087P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.3042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3543
_reflns_number_total             7031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc00758f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7121414--7121417.cif.'
_cod_original_cell_volume        1548.27(16)
_cod_original_formula_sum        'C31.50 H28 B2 Cl F8 N O0.25 P'
_cod_database_code               7121415
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F13B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F3C) = Uanis(F3A)
Uanis(F3B) = Uanis(F3A)
Uanis(F4A) = Uanis(F4B)
3. Others
 Fixed Sof: F3A(0.85) F4A(0.85) F2A(0.75) F1A(0.85) Cl1(0.5) F11A(0.4)
 F12A(0.4) F13A(0.4) F11B(0.3) F13B(0.3) F12C(0.3) F12B(0.3) F13C(0.3)
 F11C(0.3) F1B(0.15) F4B(0.15) F3B(0.1) F3C(0.05) F2C(0.1) F2B(0.15) C1s(0.5)
 H1sa(0.5) H1sb(0.5) O2(0.25)
4.a Ternary CH refined with riding coordinates:
 C11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C12(H12a,H12b), C13(H13a,H13b), C1s(H1sa,H1sb)
4.c Aromatic/amide H refined with riding coordinates:
 C122(H122), C7(H7), C126(H126), C132(H132), C133(H133), C136(H136),
 C112(H112), C8(H8), C3(H3), C125(H125), C116(H116), C10(H10), C135(H135),
 C9(H9), C2(H2), C123(H123), C113(H113), C124(H124), C134(H134), C115(H115),
 C114(H114)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.82940(12) 0.47164(9) 0.25564(8) 0.0447(3) Uani 1 1 d . . . . .
N1 N 0.6782(4) 0.1703(3) -0.0360(2) 0.0437(8) Uani 1 1 d . . . . .
C121 C 0.9023(4) 0.3695(4) 0.2925(3) 0.0435(10) Uani 1 1 d . . . . .
C4 C 0.7363(5) 0.3954(4) 0.1303(3) 0.0431(9) Uani 1 1 d . . . . .
C111 C 0.9857(5) 0.6111(4) 0.2828(3) 0.0474(10) Uani 1 1 d . . . . .
C122 C 1.0102(5) 0.3319(4) 0.2512(3) 0.0480(10) Uani 1 1 d . . . . .
H122 H 1.0469 0.3635 0.2082 0.058 Uiso 1 1 calc R . . . .
C5 C 0.6003(5) 0.2736(3) 0.1001(3) 0.0438(10) Uani 1 1 d . . . . .
H5A H 0.5730 0.2618 0.1556 0.053 Uiso 1 1 calc R . . . .
H5B H 0.5076 0.2714 0.0574 0.053 Uiso 1 1 calc R . . . .
C6 C 0.6562(5) 0.1777(4) 0.0511(3) 0.0415(9) Uani 1 1 d . . . . .
C7 C 0.6944(5) 0.1007(4) 0.0910(3) 0.0489(10) Uani 1 1 d . . . . .
H7 H 0.6816 0.1055 0.1507 0.059 Uiso 1 1 calc R . . . .
C131 C 0.6905(5) 0.5065(4) 0.3147(3) 0.0471(10) Uani 1 1 d . . . . .
C126 C 0.8446(5) 0.3210(4) 0.3568(3) 0.0532(11) Uani 1 1 d . . . . .
H126 H 0.7730 0.3458 0.3855 0.064 Uiso 1 1 calc R . . . .
C132 C 0.5344(5) 0.4792(4) 0.2666(3) 0.0526(11) Uani 1 1 d . . . . .
H132 H 0.4969 0.4371 0.2010 0.063 Uiso 1 1 calc R . . . .
C133 C 0.4347(5) 0.5152(4) 0.3173(4) 0.0587(13) Uani 1 1 d . . . . .
H133 H 0.3303 0.4976 0.2851 0.070 Uiso 1 1 calc R . . . .
C136 C 0.7428(5) 0.5688(4) 0.4135(4) 0.0601(13) Uani 1 1 d . . . . .
H136 H 0.8465 0.5862 0.4466 0.072 Uiso 1 1 calc R . . . .
C1 C 0.6424(5) 0.2498(4) -0.0829(3) 0.0517(11) Uani 1 1 d . . . . .
C112 C 1.1283(5) 0.6404(4) 0.3512(4) 0.0546(12) Uani 1 1 d . . . . .
H112 H 1.1454 0.5842 0.3760 0.066 Uiso 1 1 calc R . . . .
C8 C 0.7514(5) 0.0163(4) 0.0439(4) 0.0553(12) Uani 1 1 d . . . . .
H8 H 0.7755 -0.0361 0.0710 0.066 Uiso 1 1 calc R . . . .
C3 C 0.7825(5) 0.4333(4) 0.0641(3) 0.0515(11) Uani 1 1 d . . . . .
H3 H 0.8689 0.5044 0.0833 0.062 Uiso 1 1 calc R . . . .
C125 C 0.8983(6) 0.2343(5) 0.3761(4) 0.0633(13) Uani 1 1 d . . . . .
H125 H 0.8599 0.1993 0.4170 0.076 Uiso 1 1 calc R . . . .
C116 C 0.9590(6) 0.6958(4) 0.2481(4) 0.0602(13) Uani 1 1 d . . . . .
H116 H 0.8629 0.6770 0.2046 0.072 Uiso 1 1 calc R . . . .
C10 C 0.7353(5) 0.0889(4) -0.0826(3) 0.0522(11) Uani 1 1 d . . . . .
H10 H 0.7499 0.0858 -0.1416 0.063 Uiso 1 1 calc R . . . .
C135 C 0.6435(6) 0.6046(5) 0.4619(4) 0.0714(15) Uani 1 1 d . . . . .
H135 H 0.6808 0.6482 0.5273 0.086 Uiso 1 1 calc R . . . .
C9 C 0.7719(6) 0.0107(4) -0.0438(4) 0.0622(13) Uani 1 1 d . . . . .
H9 H 0.8103 -0.0454 -0.0765 0.075 Uiso 1 1 calc R . . . .
C2 C 0.7036(5) 0.3685(4) -0.0365(4) 0.0561(12) Uani 1 1 d . . . . .
H2 H 0.6946 0.4151 -0.0730 0.067 Uiso 1 1 calc R . . . .
C123 C 1.0632(5) 0.2487(4) 0.2733(4) 0.0585(12) Uani 1 1 d . . . . .
H123 H 1.1370 0.2250 0.2463 0.070 Uiso 1 1 calc R . . . .
C113 C 1.2435(6) 0.7544(5) 0.3815(5) 0.0722(16) Uani 1 1 d . . . . .
H113 H 1.3389 0.7745 0.4261 0.087 Uiso 1 1 calc R . . . .
C124 C 1.0064(6) 0.2003(5) 0.3357(4) 0.0643(14) Uani 1 1 d . . . . .
H124 H 1.0422 0.1437 0.3505 0.077 Uiso 1 1 calc R . . . .
C134 C 0.4883(6) 0.5761(5) 0.4140(4) 0.0634(13) Uani 1 1 d . . . . .
H134 H 0.4200 0.5983 0.4473 0.076 Uiso 1 1 calc R . . . .
C115 C 1.0749(6) 0.8090(4) 0.2777(4) 0.0698(15) Uani 1 1 d . . . . .
H115 H 1.0581 0.8650 0.2526 0.084 Uiso 1 1 calc R . . . .
C12 C 0.3632(7) 0.1511(8) -0.2008(5) 0.110(3) Uani 1 1 d . . . . .
H12A H 0.2961 0.0744 -0.2508 0.132 Uiso 1 1 calc R . . . .
H12B H 0.3239 0.1747 -0.1463 0.132 Uiso 1 1 calc R . . . .
C114 C 1.2161(6) 0.8379(5) 0.3450(5) 0.0788(17) Uani 1 1 d . . . . .
H114 H 1.2931 0.9143 0.3658 0.095 Uiso 1 1 calc R . . . .
C11 C 0.5396(6) 0.1865(5) -0.1832(4) 0.0702(14) Uani 1 1 d . . . . .
H11 H 0.5744 0.1294 -0.2254 0.084 Uiso 1 1 calc R . . . .
C13 C 0.4538(8) 0.2479(8) -0.2296(6) 0.107(2) Uani 1 1 d . . . . .
H13A H 0.4408 0.2300 -0.2971 0.129 Uiso 1 1 calc R . . . .
H13B H 0.4685 0.3303 -0.1927 0.129 Uiso 1 1 calc R . . . .
F3A F 1.3094(7) 0.3640(6) 0.0077(5) 0.0919(18) Uani 0.85 1 d . . . A 1
F4A F 1.2023(6) 0.2544(4) 0.0897(3) 0.0922(14) Uani 0.85 1 d . . . A 1
F2A F 1.0618(8) 0.3482(7) 0.0214(7) 0.0934(19) Uani 0.75 1 d . . . A 1
F1A F 1.1031(6) 0.1907(4) -0.0665(3) 0.1017(14) Uani 0.85 1 d . . . A 1
B1 B 1.1681(7) 0.2963(6) 0.0179(4) 0.0586(14) Uani 1 1 d . . . . .
F3AA F 0.2793(3) 0.0793(3) 0.2929(2) 0.0674(8) Uani 1 1 d . . . . .
Cl1 Cl 0.6769(5) -0.0254(3) 0.4370(2) 0.0944(10) Uani 0.5 1 d . . . B 1
B2 B 0.4405(6) 0.1451(5) 0.3211(4) 0.0501(12) Uani 1 1 d . . . . .
Cl2 Cl 1.0000 0.0000 0.5000 0.219(3) Uani 1 2 d S T P B 1
F11A F 0.4941(19) 0.1452(14) 0.2455(11) 0.055(5) Uani 0.4 1 d . . . C 1
F12A F 0.4959(15) 0.2593(13) 0.3887(10) 0.063(4) Uani 0.4 1 d . . . C 1
F13A F 0.520(2) 0.0816(15) 0.3671(14) 0.073(4) Uani 0.4 1 d . . . C 1
F11B F 0.507(3) 0.113(3) 0.252(2) 0.088(11) Uani 0.3 1 d . . . C 3
F13B F 0.512(4) 0.122(2) 0.394(2) 0.091(8) Uani 0.3 1 d . U . C 3
F12C F 0.4451(15) 0.2276(19) 0.2746(17) 0.084(4) Uani 0.3 1 d . . . C 2
F12B F 0.454(2) 0.2636(13) 0.3457(19) 0.076(6) Uani 0.3 1 d . . . C 3
F13C F 0.494(2) 0.191(3) 0.4154(8) 0.096(6) Uani 0.3 1 d . . . C 2
F11C F 0.5203(19) 0.0713(15) 0.2777(14) 0.069(5) Uani 0.3 1 d . . . C 2
F1B F 1.051(3) 0.284(3) -0.049(2) 0.091(8) Uani 0.15 1 d . . . A 2
F4B F 1.122(4) 0.209(3) 0.046(2) 0.0922(14) Uani 0.15 1 d . . . A 2
F3B F 1.291(8) 0.371(7) 0.043(5) 0.0919(18) Uani 0.1 1 d . . . A 2
F3C F 1.257(8) 0.273(7) -0.046(7) 0.0919(18) Uani 0.05 1 d . . . A 3
F2C F 1.217(5) 0.406(3) 0.108(2) 0.076(13) Uani 0.1 1 d . . . A 3
F2B F 1.137(4) 0.404(3) 0.083(2) 0.064(7) Uani 0.15 1 d . U . A 2
C1S C 0.7946(17) -0.0901(11) 0.4873(8) 0.087(4) Uani 0.5 1 d . . . B 1
H1SA H 0.7674 -0.1732 0.4464 0.104 Uiso 0.5 1 calc R . . B 1
H1SB H 0.7810 -0.0877 0.5491 0.104 Uiso 0.5 1 calc R . . B 1
O2 O 0.8776(19) -0.1400(16) 0.4430(12) 0.076(4) Uani 0.25 1 d . . . D 2
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
C121 P1 C4 105.27(19) .
C121 P1 C111 111.14(19) .
C4 P1 C111 112.1(2) .
C131 P1 C121 111.5(2) .
C131 P1 C4 110.09(19) .
C131 P1 C111 106.77(19) .
C6 N1 C1 122.0(3) .
C10 N1 C6 121.1(4) .
C10 N1 C1 116.9(4) .
C122 C121 P1 118.4(3) .
C122 C121 C126 120.1(4) .
C126 C121 P1 121.4(3) .
C5 C4 P1 115.7(3) .
C3 C4 P1 124.5(3) .
C3 C4 C5 119.7(4) .
C112 C111 P1 118.8(3) .
C116 C111 P1 120.4(3) .
C116 C111 C112 120.1(4) .
C123 C122 C121 120.6(5) .
C6 C5 C4 107.3(3) .
N1 C6 C5 118.0(4) .
N1 C6 C7 118.5(4) .
C7 C6 C5 123.4(4) .
C6 C7 C8 121.0(4) .
C132 C131 P1 122.8(4) .
C132 C131 C136 118.8(4) .
C136 C131 P1 118.3(3) .
C125 C126 C121 117.8(4) .
C131 C132 C133 119.5(4) .
C134 C133 C132 120.8(4) .
C135 C136 C131 120.9(4) .
N1 C1 C11 114.6(4) .
C2 C1 N1 120.0(4) .
C2 C1 C11 125.4(4) .
C113 C112 C111 119.3(4) .
C9 C8 C7 119.1(4) .
C4 C3 C2 122.5(4) .
C124 C125 C126 120.9(5) .
C111 C116 C115 120.3(5) .
N1 C10 C9 120.8(4) .
C136 C135 C134 120.1(5) .
C10 C9 C8 119.4(4) .
C1 C2 C3 127.5(4) .
C122 C123 C124 119.6(5) .
C114 C113 C112 119.9(5) .
C125 C124 C123 121.0(5) .
C133 C134 C135 120.0(4) .
C116 C115 C114 119.5(5) .
C13 C12 C11 59.2(4) .
C113 C114 C115 120.7(5) .
C1 C11 C12 118.2(5) .
C13 C11 C1 120.5(6) .
C13 C11 C12 59.8(4) .
C11 C13 C12 61.0(4) .
F3A B1 F1A 104.8(5) .
F4A B1 F3A 109.1(5) .
F4A B1 F1A 104.0(5) .
F2A B1 F3A 114.5(6) .
F2A B1 F4A 116.4(6) .
F2A B1 F1A 106.8(6) .
F1B B1 F2B 87.6(18) .
F4B B1 F1B 107.2(19) .
F4B B1 F2B 107.0(16) .
F3B B1 F1B 124(4) .
F3B B1 F4B 129(4) .
F3B B1 F2B 79(3) .
F3C B1 F2C 127(4) .
F3AA B2 F13A 107.2(8) .
F3AA B2 F12C 101.0(7) .
F3AA B2 F11C 109.8(8) .
F11A B2 F3AA 111.0(9) .
F11A B2 F12A 110.5(10) .
F11A B2 F13A 105.6(11) .
F12A B2 F3AA 118.1(7) .
F12A B2 F13A 103.2(10) .
F11B B2 F3AA 112.1(13) .
F11B B2 F13B 106.1(18) .
F11B B2 F12B 111.2(16) .
F13B B2 F3AA 109.2(14) .
F13B B2 F12B 112.8(14) .
F12C B2 F11C 105.6(12) .
F12B B2 F3AA 105.6(8) .
F13C B2 F3AA 109.6(10) .
F13C B2 F12C 117.1(14) .
F13C B2 F11C 112.9(11) .
C1S Cl2 C1S 180.0 2_756
B1 F3B F2B 60(3) .
B1 F2B F3B 40(2) .
Cl1 C1S Cl2 106.0(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C121 1.786(4) .
P1 C4 1.788(4) .
P1 C111 1.788(4) .
P1 C131 1.775(4) .
N1 C6 1.367(5) .
N1 C1 1.464(6) .
N1 C10 1.351(5) .
C121 C122 1.389(6) .
C121 C126 1.407(6) .
C4 C5 1.543(5) .
C4 C3 1.328(6) .
C111 C112 1.404(6) .
C111 C116 1.380(6) .
C122 C123 1.370(6) .
C5 C6 1.489(5) .
C6 C7 1.377(6) .
C7 C8 1.381(6) .
C131 C132 1.388(6) .
C131 C136 1.398(6) .
C126 C125 1.398(7) .
C132 C133 1.392(6) .
C133 C134 1.370(7) .
C136 C135 1.367(6) .
C1 C2 1.330(6) .
C1 C11 1.490(7) .
C112 C113 1.391(6) .
C8 C9 1.375(7) .
C3 C2 1.444(7) .
C125 C124 1.365(7) .
C116 C115 1.386(7) .
C10 C9 1.374(7) .
C135 C134 1.378(7) .
C123 C124 1.377(7) .
C113 C114 1.383(8) .
C115 C114 1.388(8) .
C12 C11 1.509(8) .
C12 C13 1.492(10) .
C11 C13 1.482(8) .
F3A B1 1.399(8) .
F4A B1 1.380(7) .
F2A B1 1.322(7) .
F1A B1 1.423(7) .
B1 F1B 1.29(2) .
B1 F4B 1.29(3) .
B1 F3B 1.15(7) .
B1 F3C 1.40(7) .
B1 F2C 1.52(3) .
B1 F2B 1.55(3) .
F3AA B2 1.391(6) .
Cl1 C1S 1.734(13) .
B2 F11A 1.340(13) .
B2 F12A 1.371(13) .
B2 F13A 1.47(2) .
B2 F11B 1.33(3) .
B2 F13B 1.34(3) .
B2 F12C 1.413(12) .
B2 F12B 1.374(16) .
B2 F13C 1.324(13) .
B2 F11C 1.425(15) .
Cl2 C1S 1.847(15) .
Cl2 C1S 1.847(15) 2_756
F3B F2B 1.75(6) .
