#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:16:34 +0100 (vie 25 de mar de 2016) $
#$Revision: 179746 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004232.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_7004232
loop_
_publ_author_name
'Gott, Andrew L.'
'McGowan, Patrick C.'
'Podesta, Thomas J.'
_publ_section_title
;
 Controlling the binding of dihydrogen using ruthenium complexes
 containing N-mono-functionalised 1,4,7-triazacyclononane ligand
 systems
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3729
_journal_page_last               3738
_journal_paper_doi               10.1039/b804572k
_journal_year                    2008
_chemical_formula_sum            'C30 H39 B2 F8 N4 O2 P Ru'
_chemical_formula_weight         793.31
_chemical_name_common            'in paper 9'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.3360(10)
_cell_angle_beta                 96.8480(11)
_cell_angle_gamma                113.4930(10)
_cell_formula_units_Z            2
_cell_length_a                   9.59150(10)
_cell_length_b                   10.23540(10)
_cell_length_c                   18.2375(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1627.50(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
'Nonius KappaCCD area detector diffractometer'
;
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29394
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.277
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0304P)²+1.0155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                5773
_reflns_number_total             6362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804572k.txt
_cod_data_source_block           alg6
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004232
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.110009(18) 0.141084(17) 0.235398(9) 0.02355(7) Uani 1 1 d . . .
N1 N 0.2447(2) 0.35276(19) 0.20953(10) 0.0302(4) Uani 1 1 d . . .
C1 C 0.1478(3) 0.4379(3) 0.19963(14) 0.0364(5) Uani 1 1 d . . .
H1A H 0.1247 0.4490 0.1462 0.044 Uiso 1 1 calc R . .
H1B H 0.2061 0.5343 0.2240 0.044 Uiso 1 1 calc R . .
C2 C -0.0016(3) 0.3668(2) 0.23203(14) 0.0346(5) Uani 1 1 d . . .
H2A H 0.0175 0.3848 0.2864 0.041 Uiso 1 1 calc R . .
H2B H -0.0752 0.4075 0.2119 0.041 Uiso 1 1 calc R . .
N2 N -0.0683(2) 0.2092(2) 0.21300(10) 0.0303(4) Uani 1 1 d . . .
H2 H -0.1429 0.1639 0.2433 0.036 Uiso 1 1 calc R . .
C3 C -0.1403(3) 0.1749(3) 0.13341(13) 0.0370(5) Uani 1 1 d . . .
H3A H -0.1101 0.2641 0.1068 0.044 Uiso 1 1 calc R . .
H3B H -0.2533 0.1334 0.1312 0.044 Uiso 1 1 calc R . .
C4 C -0.0916(3) 0.0701(3) 0.09493(13) 0.0367(5) Uani 1 1 d . . .
H4A H -0.1535 -0.0283 0.1076 0.044 Uiso 1 1 calc R . .
H4B H -0.1097 0.0751 0.0406 0.044 Uiso 1 1 calc R . .
N3 N 0.0745(2) 0.1061(2) 0.11891(10) 0.0319(4) Uani 1 1 d . . .
H3 H 0.0974 0.0294 0.1063 0.038 Uiso 1 1 calc R . .
C5 C 0.1757(3) 0.2374(3) 0.08413(13) 0.0393(6) Uani 1 1 d . . .
H5A H 0.1133 0.2884 0.0626 0.047 Uiso 1 1 calc R . .
H5B H 0.2193 0.2086 0.0435 0.047 Uiso 1 1 calc R . .
C6 C 0.3059(3) 0.3376(3) 0.14024(14) 0.0376(5) Uani 1 1 d . . .
H6A H 0.3853 0.2989 0.1510 0.045 Uiso 1 1 calc R . .
H6B H 0.3539 0.4322 0.1197 0.045 Uiso 1 1 calc R . .
C7 C 0.3670(3) 0.4104(2) 0.27382(14) 0.0352(5) Uani 1 1 d . . .
H7A H 0.4181 0.5155 0.2729 0.042 Uiso 1 1 calc R . .
H7B H 0.4450 0.3706 0.2711 0.042 Uiso 1 1 calc R . .
C8 C 0.2968(3) 0.3706(2) 0.34432(13) 0.0317(5) Uani 1 1 d . . .
N9 N 0.1729(2) 0.24283(19) 0.34034(10) 0.0281(4) Uani 1 1 d . . .
C10 C 0.0981(3) 0.2079(3) 0.40034(12) 0.0310(5) Uani 1 1 d . . .
H10 H 0.0088 0.1217 0.3976 0.037 Uiso 1 1 calc R . .
C11 C 0.1460(3) 0.2922(3) 0.46529(13) 0.0383(5) Uani 1 1 d . . .
H11 H 0.0897 0.2644 0.5061 0.046 Uiso 1 1 calc R . .
C12 C 0.2764(3) 0.4176(3) 0.47051(14) 0.0435(6) Uani 1 1 d . . .
H12 H 0.3141 0.4749 0.5155 0.052 Uiso 1 1 calc R . .
C13 C 0.3507(3) 0.4574(3) 0.40863(15) 0.0410(6) Uani 1 1 d . . .
H13 H 0.4389 0.5445 0.4104 0.049 Uiso 1 1 calc R . .
P1 P -0.03221(6) -0.08846(6) 0.26497(3) 0.02422(12) Uani 1 1 d . . .
C111 C -0.0782(2) -0.2274(2) 0.19052(12) 0.0279(4) Uani 1 1 d . . .
C112 C 0.0435(3) -0.2262(2) 0.15507(13) 0.0321(5) Uani 1 1 d . . .
H112 H 0.1438 -0.1557 0.1701 0.039 Uiso 1 1 calc R . .
C113 C 0.0204(3) -0.3264(3) 0.09805(13) 0.0375(5) Uani 1 1 d . . .
H113 H 0.1044 -0.3240 0.0745 0.045 Uiso 1 1 calc R . .
C114 C -0.1250(3) -0.4295(3) 0.07575(13) 0.0395(6) Uani 1 1 d . . .
H114 H -0.1412 -0.4977 0.0366 0.047 Uiso 1 1 calc R . .
C115 C -0.2463(3) -0.4332(3) 0.11054(16) 0.0491(7) Uani 1 1 d . . .
H115 H -0.3460 -0.5045 0.0955 0.059 Uiso 1 1 calc R . .
C116 C -0.2236(3) -0.3331(3) 0.16756(15) 0.0428(6) Uani 1 1 d . . .
H116 H -0.3081 -0.3369 0.1911 0.051 Uiso 1 1 calc R . .
C121 C 0.0548(2) -0.1639(2) 0.33996(11) 0.0270(4) Uani 1 1 d . . .
C122 C -0.0030(3) -0.3117(2) 0.34710(12) 0.0315(5) Uani 1 1 d . . .
H122 H -0.0860 -0.3732 0.3126 0.038 Uiso 1 1 calc R . .
C123 C 0.0595(3) -0.3691(3) 0.40399(13) 0.0359(5) Uani 1 1 d . . .
H123 H 0.0211 -0.4697 0.4073 0.043 Uiso 1 1 calc R . .
C124 C 0.1777(3) -0.2807(3) 0.45604(13) 0.0360(5) Uani 1 1 d . . .
H124 H 0.2186 -0.3201 0.4957 0.043 Uiso 1 1 calc R . .
C125 C 0.2356(3) -0.1346(3) 0.44978(13) 0.0344(5) Uani 1 1 d . . .
H125 H 0.3164 -0.0735 0.4854 0.041 Uiso 1 1 calc R . .
C126 C 0.1759(2) -0.0763(2) 0.39151(12) 0.0292(4) Uani 1 1 d . . .
H126 H 0.2184 0.0240 0.3870 0.035 Uiso 1 1 calc R . .
C131 C -0.2202(2) -0.1208(2) 0.29328(12) 0.0285(4) Uani 1 1 d . . .
C132 C -0.3361(3) -0.1155(3) 0.24091(14) 0.0356(5) Uani 1 1 d . . .
H132 H -0.3166 -0.0959 0.1914 0.043 Uiso 1 1 calc R . .
C133 C -0.4796(3) -0.1384(3) 0.25999(15) 0.0417(6) Uani 1 1 d . . .
H133 H -0.5584 -0.1376 0.2233 0.050 Uiso 1 1 calc R . .
C134 C -0.5077(3) -0.1623(3) 0.33211(16) 0.0434(6) Uani 1 1 d . . .
H134 H -0.6057 -0.1778 0.3453 0.052 Uiso 1 1 calc R . .
C135 C -0.3932(3) -0.1637(3) 0.38514(14) 0.0397(6) Uani 1 1 d . . .
H135 H -0.4120 -0.1778 0.4351 0.048 Uiso 1 1 calc R . .
C136 C -0.2502(3) -0.1446(2) 0.36597(13) 0.0328(5) Uani 1 1 d . . .
H136 H -0.1728 -0.1478 0.4027 0.039 Uiso 1 1 calc R . .
O1 O 0.30555(19) 0.08232(18) 0.24493(12) 0.0301(3) Uani 1 1 d . . .
H1A H 0.365(3) 0.107(3) 0.2761(16) 0.031(8) Uiso 1 1 d . . .
H1B H 0.339(4) 0.081(3) 0.2087(18) 0.046(9) Uiso 1 1 d . . .
O2 O 0.3651(3) 0.0445(3) 0.10693(13) 0.0576(6) Uani 1 1 d . . .
H2A H 0.416(5) 0.111(5) 0.084(2) 0.085(14) Uiso 1 1 d . . .
H2B H 0.384(5) -0.013(5) 0.094(2) 0.075(13) Uiso 1 1 d . . .
B1 B 0.6673(3) 0.2687(3) 0.33631(16) 0.0374(6) Uani 1 1 d . . .
F1 F 0.7039(2) 0.40446(18) 0.36579(11) 0.0649(5) Uani 1 1 d . . .
F2 F 0.64196(17) 0.2652(2) 0.25982(8) 0.0549(4) Uani 1 1 d . . .
F3 F 0.53078(16) 0.17798(16) 0.36177(8) 0.0445(3) Uani 1 1 d . . .
F4 F 0.78331(18) 0.2243(2) 0.35784(10) 0.0579(4) Uani 1 1 d . . .
B2 B 0.5520(3) 0.2424(3) -0.03595(16) 0.0396(6) Uani 1 1 d DU . .
F5A F 0.4543(7) 0.1137(4) -0.0706(4) 0.0713(15) Uani 0.777(7) 1 d PDU A 1
F6A F 0.6812(3) 0.2182(3) -0.0105(2) 0.0801(12) Uani 0.777(7) 1 d PDU A 1
F7A F 0.4944(5) 0.2770(3) 0.0192(3) 0.113(2) Uani 0.777(7) 1 d PDU A 1
F8A F 0.5979(5) 0.3467(4) -0.0836(3) 0.0853(13) Uani 0.777(7) 1 d PDU A 1
F5B F 0.5934(14) 0.2437(8) 0.0381(5) 0.083(6) Uani 0.223(7) 1 d PDU A 2
F6B F 0.488(3) 0.3459(19) -0.0375(9) 0.156(8) Uani 0.223(7) 1 d PDU A 2
F7B F 0.423(2) 0.130(2) -0.0602(14) 0.109(8) Uani 0.223(7) 1 d PDU A 2
F8B F 0.638(2) 0.308(3) -0.0832(11) 0.203(12) Uani 0.223(7) 1 d PDU A 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'
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'
Ru Ru -1.2594 0.8363 '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'
O O 0.0106 0.0060 '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
N9 Ru1 N2 91.73(7) . . ?
N9 Ru1 N3 161.58(7) . . ?
N2 Ru1 N3 82.07(7) . . ?
N9 Ru1 N1 79.64(7) . . ?
N2 Ru1 N1 82.41(7) . . ?
N3 Ru1 N1 82.35(7) . . ?
N9 Ru1 O1 92.93(7) . . ?
N2 Ru1 O1 172.34(7) . . ?
N3 Ru1 O1 91.65(8) . . ?
N1 Ru1 O1 92.45(7) . . ?
N9 Ru1 P1 99.76(5) . . ?
N2 Ru1 P1 98.52(5) . . ?
N3 Ru1 P1 98.31(5) . . ?
N1 Ru1 P1 178.92(5) . . ?
O1 Ru1 P1 86.68(5) . . ?
C7 N1 C6 112.61(18) . . ?
C7 N1 C1 111.69(18) . . ?
C6 N1 C1 111.91(18) . . ?
C7 N1 Ru1 104.59(13) . . ?
C6 N1 Ru1 105.32(13) . . ?
C1 N1 Ru1 110.26(13) . . ?
N1 C1 C2 111.84(18) . . ?
N2 C2 C1 109.70(18) . . ?
C2 N2 C3 111.41(17) . . ?
C2 N2 Ru1 107.00(13) . . ?
C3 N2 Ru1 111.55(14) . . ?
N2 C3 C4 111.86(18) . . ?
N3 C4 C3 109.69(19) . . ?
C4 N3 C5 111.84(18) . . ?
C4 N3 Ru1 106.56(14) . . ?
C5 N3 Ru1 110.03(15) . . ?
N3 C5 C6 111.70(18) . . ?
N1 C6 C5 109.52(19) . . ?
N1 C7 C8 109.29(18) . . ?
N9 C8 C13 121.7(2) . . ?
N9 C8 C7 115.36(19) . . ?
C13 C8 C7 123.0(2) . . ?
C10 N9 C8 117.54(19) . . ?
C10 N9 Ru1 128.71(15) . . ?
C8 N9 Ru1 113.22(14) . . ?
N9 C10 C11 122.8(2) . . ?
C10 C11 C12 119.5(2) . . ?
C11 C12 C13 118.4(2) . . ?
C8 C13 C12 120.0(2) . . ?
C131 P1 C111 103.29(10) . . ?
C131 P1 C121 102.60(10) . . ?
C111 P1 C121 99.74(10) . . ?
C131 P1 Ru1 115.99(7) . . ?
C111 P1 Ru1 115.36(7) . . ?
C121 P1 Ru1 117.49(7) . . ?
C116 C111 C112 118.0(2) . . ?
C116 C111 P1 125.25(17) . . ?
C112 C111 P1 116.75(17) . . ?
C113 C112 C111 121.1(2) . . ?
C114 C113 C112 120.0(2) . . ?
C115 C114 C113 119.8(2) . . ?
C114 C115 C116 120.4(2) . . ?
C115 C116 C111 120.7(2) . . ?
C126 C121 C122 118.4(2) . . ?
C126 C121 P1 121.27(16) . . ?
C122 C121 P1 120.28(16) . . ?
C123 C122 C121 120.7(2) . . ?
C122 C123 C124 120.4(2) . . ?
C125 C124 C123 119.5(2) . . ?
C124 C125 C126 120.4(2) . . ?
C121 C126 C125 120.5(2) . . ?
C136 C131 C132 118.2(2) . . ?
C136 C131 P1 122.58(17) . . ?
C132 C131 P1 119.12(17) . . ?
C133 C132 C131 121.0(2) . . ?
C134 C133 C132 120.0(2) . . ?
C133 C134 C135 119.9(2) . . ?
C134 C135 C136 120.4(2) . . ?
C131 C136 C135 120.4(2) . . ?
F4 B1 F1 110.7(2) . . ?
F4 B1 F2 109.5(2) . . ?
F1 B1 F2 110.2(2) . . ?
F4 B1 F3 110.4(2) . . ?
F1 B1 F3 107.5(2) . . ?
F2 B1 F3 108.5(2) . . ?
F8B B2 F7A 136.7(13) . . ?
F8B B2 F7B 117.8(16) . . ?
F7A B2 F7B 93.9(13) . . ?
F8B B2 F8A 28.6(14) . . ?
F7A B2 F8A 112.7(3) . . ?
F7B B2 F8A 115.3(12) . . ?
F8B B2 F5B 126.9(12) . . ?
F7A B2 F5B 50.8(6) . . ?
F7B B2 F5B 112.2(12) . . ?
F8A B2 F5B 130.7(4) . . ?
F8B B2 F5A 105.5(12) . . ?
F7A B2 F5A 111.6(4) . . ?
F7B B2 F5A 19.4(14) . . ?
F8A B2 F5A 112.5(4) . . ?
F5B B2 F5A 116.7(5) . . ?
F8B B2 F6A 80.7(14) . . ?
F7A B2 F6A 110.9(4) . . ?
F7B B2 F6A 118.2(12) . . ?
F8A B2 F6A 105.7(3) . . ?
F5B B2 F6A 60.4(6) . . ?
F5A B2 F6A 102.8(3) . . ?
F8B B2 F6B 90.4(14) . . ?
F7A B2 F6B 55.0(7) . . ?
F7B B2 F6B 97.1(13) . . ?
F8A B2 F6B 61.9(9) . . ?
F5B B2 F6B 100.2(8) . . ?
F5A B2 F6B 113.4(9) . . ?
F6A B2 F6B 143.7(8) . . ?
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
Ru1 N9 2.0764(18) . ?
Ru1 N2 2.0897(18) . ?
Ru1 N3 2.1163(19) . ?
Ru1 N1 2.1240(18) . ?
Ru1 O1 2.1754(16) . ?
Ru1 P1 2.3036(5) . ?
N1 C7 1.487(3) . ?
N1 C6 1.488(3) . ?
N1 C1 1.505(3) . ?
C1 C2 1.519(3) . ?
C2 N2 1.500(3) . ?
N2 C3 1.506(3) . ?
C3 C4 1.526(3) . ?
C4 N3 1.492(3) . ?
N3 C5 1.506(3) . ?
C5 C6 1.523(4) . ?
C7 C8 1.505(3) . ?
C8 N9 1.367(3) . ?
C8 C13 1.382(3) . ?
N9 C10 1.352(3) . ?
C10 C11 1.379(3) . ?
C11 C12 1.382(4) . ?
C12 C13 1.383(4) . ?
P1 C131 1.837(2) . ?
P1 C111 1.843(2) . ?
P1 C121 1.849(2) . ?
C111 C116 1.394(3) . ?
C111 C112 1.396(3) . ?
C112 C113 1.391(3) . ?
C113 C114 1.382(4) . ?
C114 C115 1.378(4) . ?
C115 C116 1.391(4) . ?
C121 C126 1.392(3) . ?
C121 C122 1.401(3) . ?
C122 C123 1.386(3) . ?
C123 C124 1.386(4) . ?
C124 C125 1.383(3) . ?
C125 C126 1.395(3) . ?
C131 C136 1.393(3) . ?
C131 C132 1.395(3) . ?
C132 C133 1.388(3) . ?
C133 C134 1.378(4) . ?
C134 C135 1.378(4) . ?
C135 C136 1.394(3) . ?
B1 F4 1.378(3) . ?
B1 F1 1.379(3) . ?
B1 F2 1.385(3) . ?
B1 F3 1.404(3) . ?
B2 F8B 1.267(12) . ?
B2 F7A 1.314(4) . ?
B2 F7B 1.336(14) . ?
B2 F8A 1.347(4) . ?
B2 F5B 1.360(8) . ?
B2 F5A 1.370(5) . ?
B2 F6A 1.387(4) . ?
B2 F6B 1.421(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 F4 0.93 2.44 3.177(3) 136.7 1_455
N3 H3 O2 0.93 2.51 3.125(3) 123.9 .
O1 H1A F3 0.72(3) 1.99(3) 2.712(2) 179(3) .
O1 H1A F2 0.72(3) 2.56(3) 2.993(2) 121(3) .
O1 H1B O2 0.77(3) 1.96(3) 2.705(3) 164(3) .
O2 H2A F5B 0.81(4) 1.99(5) 2.767(12) 159(4) .
O2 H2A F7A 0.81(4) 2.02(5) 2.815(5) 167(4) .
O2 H2B F5A 0.73(4) 2.25(4) 2.925(6) 154(4) 2_655
O2 H2B F6A 0.73(4) 2.40(4) 3.054(5) 149(4) 2_655
