#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:21:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004458.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_7004458
loop_
_publ_author_name
'Salomon, Marcel Ahijado'
'Braun, Thomas'
'Krossing, Ingo'
_publ_section_title
;
 Iridium derivatives of fluorinated aromatics by C--H activation:
 isolation of classical and non-classical hydrides
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              5197
_journal_page_last               5206
_journal_paper_doi               10.1039/B807077F
_journal_year                    2008
_chemical_formula_moiety         'C25 H46 F4 Ir N P2'
_chemical_formula_sum            'C25 H46 F4 Ir N P2'
_chemical_formula_weight         690.77
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4370(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.18500(10)
_cell_length_b                   23.4600(2)
_cell_length_c                   12.79200(10)
_cell_measurement_reflns_used    8230
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.91
_cell_volume                     2756.34(4)
_computing_cell_refinement       'HKL Scalepack(Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCCD
_computing_data_reduction
'Denzo and Scalpack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.047
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            101272
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    5.001
_exptl_absorpt_correction_T_max  0.3799
_exptl_absorpt_correction_T_min  0.1888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalpack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0129P)²+2.3313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0349
_reflns_number_gt                5986
_reflns_number_total             6287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B807077F.txt
_cod_data_source_block           complex10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004458
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.258266(7) 0.112540(3) 0.629422(5) 0.01510(3) Uani 1 1 d . . .
P1 P 0.25550(5) 0.119017(19) 0.44465(4) 0.01584(9) Uani 1 1 d . . .
P2 P 0.26130(5) 0.107205(19) 0.81428(4) 0.01568(9) Uani 1 1 d . . .
F1 F 0.16867(16) 0.24643(6) 0.63725(10) 0.0374(3) Uani 1 1 d . . .
F2 F 0.3262(3) 0.34115(6) 0.64078(13) 0.0692(6) Uani 1 1 d . . .
F3 F 0.74985(18) 0.24407(9) 0.63177(11) 0.0655(6) Uani 1 1 d . . .
F4 F 0.61763(14) 0.14471(7) 0.63157(11) 0.0407(3) Uani 1 1 d . . .
N1 N 0.5388(3) 0.29316(10) 0.63680(15) 0.0530(7) Uani 1 1 d . . .
C1 C 0.1384(2) 0.17592(9) 0.38698(16) 0.0264(4) Uani 1 1 d . . .
H1 H 0.1267 0.1663 0.3112 0.032 Uiso 1 1 calc R . .
C2 C -0.0135(3) 0.17410(12) 0.4333(2) 0.0429(6) Uani 1 1 d . . .
H2A H -0.0075 0.1815 0.5086 0.064 Uiso 1 1 calc R . .
H2B H -0.0564 0.1364 0.4214 0.064 Uiso 1 1 calc R . .
H2C H -0.0745 0.2032 0.3998 0.064 Uiso 1 1 calc R . .
C3 C 0.2017(3) 0.23655(9) 0.39108(17) 0.0329(5) Uani 1 1 d . . .
H3A H 0.1377 0.2626 0.3522 0.049 Uiso 1 1 calc R . .
H3B H 0.2987 0.2367 0.3596 0.049 Uiso 1 1 calc R . .
H3C H 0.2091 0.2491 0.4640 0.049 Uiso 1 1 calc R . .
C4 C 0.4365(2) 0.13593(9) 0.38850(15) 0.0229(4) Uani 1 1 d . . .
H4 H 0.4639 0.1739 0.4184 0.028 Uiso 1 1 calc R . .
C5 C 0.5573(2) 0.09457(11) 0.42475(18) 0.0327(5) Uani 1 1 d . . .
H5A H 0.5548 0.0602 0.3812 0.049 Uiso 1 1 calc R . .
H5B H 0.5414 0.0841 0.4979 0.049 Uiso 1 1 calc R . .
H5C H 0.6523 0.1132 0.4181 0.049 Uiso 1 1 calc R . .
C6 C 0.4424(3) 0.14352(10) 0.26949(16) 0.0320(5) Uani 1 1 d . . .
H6A H 0.5384 0.1580 0.2499 0.048 Uiso 1 1 calc R . .
H6B H 0.3672 0.1707 0.2473 0.048 Uiso 1 1 calc R . .
H6C H 0.4252 0.1067 0.2353 0.048 Uiso 1 1 calc R . .
C7 C 0.1835(2) 0.05495(8) 0.37280(15) 0.0224(4) Uani 1 1 d . . .
H7 H 0.1041 0.0391 0.4173 0.027 Uiso 1 1 calc R . .
C8 C 0.2973(3) 0.00776(9) 0.36404(18) 0.0319(5) Uani 1 1 d . . .
H8A H 0.2485 -0.0287 0.3504 0.048 Uiso 1 1 calc R . .
H8B H 0.3528 0.0052 0.4296 0.048 Uiso 1 1 calc R . .
H8C H 0.3636 0.0165 0.3065 0.048 Uiso 1 1 calc R . .
C9 C 0.1146(3) 0.06533(10) 0.26443(16) 0.0314(5) Uani 1 1 d . . .
H9A H 0.1833 0.0863 0.2206 0.047 Uiso 1 1 calc R . .
H9B H 0.0251 0.0876 0.2721 0.047 Uiso 1 1 calc R . .
H9C H 0.0917 0.0287 0.2316 0.047 Uiso 1 1 calc R . .
C10 C 0.1240(2) 0.15095(8) 0.88487(15) 0.0229(4) Uani 1 1 d . . .
H10 H 0.1372 0.1427 0.9610 0.027 Uiso 1 1 calc R . .
C11 C 0.1448(3) 0.21491(9) 0.87150(17) 0.0328(5) Uani 1 1 d . . .
H11A H 0.1211 0.2257 0.7994 0.049 Uiso 1 1 calc R . .
H11B H 0.2463 0.2249 0.8870 0.049 Uiso 1 1 calc R . .
H11C H 0.0805 0.2353 0.9195 0.049 Uiso 1 1 calc R . .
C12 C -0.0333(2) 0.13506(12) 0.8571(2) 0.0376(5) Uani 1 1 d . . .
H12A H -0.0997 0.1541 0.9054 0.056 Uiso 1 1 calc R . .
H12B H -0.0456 0.0937 0.8626 0.056 Uiso 1 1 calc R . .
H12C H -0.0552 0.1472 0.7854 0.056 Uiso 1 1 calc R . .
C13 C 0.2232(2) 0.03508(9) 0.86985(15) 0.0221(4) Uani 1 1 d . . .
H13 H 0.1352 0.0208 0.8315 0.026 Uiso 1 1 calc R . .
C14 C 0.1855(3) 0.03156(10) 0.98647(17) 0.0352(5) Uani 1 1 d . . .
H14A H 0.1637 -0.0081 1.0050 0.053 Uiso 1 1 calc R . .
H14B H 0.1003 0.0554 1.0005 0.053 Uiso 1 1 calc R . .
H14C H 0.2684 0.0450 1.0283 0.053 Uiso 1 1 calc R . .
C15 C 0.3442(3) -0.00856(9) 0.84817(19) 0.0336(5) Uani 1 1 d . . .
H15A H 0.4222 -0.0042 0.9003 0.050 Uiso 1 1 calc R . .
H15B H 0.3835 -0.0021 0.7781 0.050 Uiso 1 1 calc R . .
H15C H 0.3041 -0.0472 0.8523 0.050 Uiso 1 1 calc R . .
C16 C 0.4346(2) 0.13312(9) 0.87436(15) 0.0217(4) Uani 1 1 d . . .
H16 H 0.4517 0.1714 0.8424 0.026 Uiso 1 1 calc R . .
C17 C 0.4371(3) 0.14333(11) 0.99248(16) 0.0348(5) Uani 1 1 d . . .
H17A H 0.4318 0.1067 1.0290 0.052 Uiso 1 1 calc R . .
H17B H 0.3537 0.1670 1.0119 0.052 Uiso 1 1 calc R . .
H17C H 0.5276 0.1629 1.0122 0.052 Uiso 1 1 calc R . .
C18 C 0.5664(2) 0.09717(11) 0.8433(2) 0.0348(5) Uani 1 1 d . . .
H18A H 0.6549 0.1203 0.8487 0.052 Uiso 1 1 calc R . .
H18B H 0.5540 0.0839 0.7711 0.052 Uiso 1 1 calc R . .
H18C H 0.5747 0.0643 0.8901 0.052 Uiso 1 1 calc R . .
C19 C 0.0613(2) 0.06318(9) 0.62457(16) 0.0261(4) Uani 1 1 d . . .
H19A H 0.0040 0.0620 0.6898 0.031 Uiso 1 1 calc R . .
H19B H 0.0004 0.0672 0.5608 0.031 Uiso 1 1 calc R . .
C20 C 0.1774(2) 0.02534(9) 0.61845(16) 0.0264(4) Uani 1 1 d . . .
H20A H 0.1909 0.0057 0.5507 0.032 Uiso 1 1 calc R . .
H20B H 0.1946 0.0005 0.6799 0.032 Uiso 1 1 calc R . .
C21 C 0.3809(2) 0.18718(9) 0.63491(14) 0.0229(4) Uani 1 1 d . . .
C22 C 0.3168(3) 0.24101(9) 0.63829(15) 0.0318(5) Uani 1 1 d . . .
C23 C 0.3965(4) 0.29063(10) 0.63877(17) 0.0466(7) Uani 1 1 d . . .
C24 C 0.6032(3) 0.24366(13) 0.63417(17) 0.0453(7) Uani 1 1 d . . .
C25 C 0.5321(2) 0.19153(10) 0.63391(16) 0.0312(5) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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
C21 Ir1 C19 155.38(8) . . ?
C21 Ir1 C20 167.08(8) . . ?
C19 Ir1 C20 37.45(8) . . ?
C21 Ir1 P2 90.49(5) . . ?
C19 Ir1 P2 90.22(5) . . ?
C20 Ir1 P2 90.92(5) . . ?
C21 Ir1 P1 88.93(5) . . ?
C19 Ir1 P1 90.18(5) . . ?
C20 Ir1 P1 89.71(5) . . ?
P2 Ir1 P1 179.349(16) . . ?
C4 P1 C1 102.08(9) . . ?
C4 P1 C7 107.10(9) . . ?
C1 P1 C7 100.35(9) . . ?
C4 P1 Ir1 113.36(6) . . ?
C1 P1 Ir1 116.29(7) . . ?
C7 P1 Ir1 115.96(6) . . ?
C16 P2 C10 101.50(9) . . ?
C16 P2 C13 107.47(9) . . ?
C10 P2 C13 100.64(9) . . ?
C16 P2 Ir1 113.46(6) . . ?
C10 P2 Ir1 116.85(6) . . ?
C13 P2 Ir1 115.27(6) . . ?
C24 N1 C23 114.4(2) . . ?
C2 C1 C3 111.13(19) . . ?
C2 C1 P1 110.74(15) . . ?
C3 C1 P1 115.62(15) . . ?
C2 C1 H1 106.2 . . ?
C3 C1 H1 106.2 . . ?
P1 C1 H1 106.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 109.91(17) . . ?
C6 C4 P1 116.53(14) . . ?
C5 C4 P1 113.13(14) . . ?
C6 C4 H4 105.4 . . ?
C5 C4 H4 105.4 . . ?
P1 C4 H4 105.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 109.00(17) . . ?
C8 C7 P1 112.17(14) . . ?
C9 C7 P1 117.04(14) . . ?
C8 C7 H7 105.9 . . ?
C9 C7 H7 105.9 . . ?
P1 C7 H7 105.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 109.46(18) . . ?
C11 C10 P2 113.70(14) . . ?
C12 C10 P2 113.20(14) . . ?
C11 C10 H10 106.7 . . ?
C12 C10 H10 106.7 . . ?
P2 C10 H10 106.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 107.94(18) . . ?
C14 C13 P2 117.53(15) . . ?
C15 C13 P2 113.34(14) . . ?
C14 C13 H13 105.7 . . ?
C15 C13 H13 105.7 . . ?
P2 C13 H13 105.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 109.67(18) . . ?
C17 C16 P2 117.70(14) . . ?
C18 C16 P2 112.81(14) . . ?
C17 C16 H16 105.2 . . ?
C18 C16 H16 105.2 . . ?
P2 C16 H16 105.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Ir1 72.52(11) . . ?
C20 C19 H19A 116.3 . . ?
Ir1 C19 H19A 116.3 . . ?
C20 C19 H19B 116.3 . . ?
Ir1 C19 H19B 116.3 . . ?
H19A C19 H19B 113.3 . . ?
C19 C20 Ir1 70.03(11) . . ?
C19 C20 H20A 116.6 . . ?
Ir1 C20 H20A 116.6 . . ?
C19 C20 H20B 116.6 . . ?
Ir1 C20 H20B 116.6 . . ?
H20A C20 H20B 113.6 . . ?
C25 C21 C22 110.80(19) . . ?
C25 C21 Ir1 126.90(16) . . ?
C22 C21 Ir1 122.28(16) . . ?
F1 C22 C23 116.8(2) . . ?
F1 C22 C21 120.31(19) . . ?
C23 C22 C21 122.8(2) . . ?
N1 C23 F2 116.0(2) . . ?
N1 C23 C22 124.7(3) . . ?
F2 C23 C22 119.3(3) . . ?
N1 C24 F3 116.6(2) . . ?
N1 C24 C25 124.9(3) . . ?
F3 C24 C25 118.5(3) . . ?
F4 C25 C24 116.3(2) . . ?
F4 C25 C21 121.39(19) . . ?
C24 C25 C21 122.3(2) . . ?
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
Ir1 C21 2.0830(19) . ?
Ir1 C19 2.1487(19) . ?
Ir1 C20 2.1805(19) . ?
Ir1 P2 2.3679(5) . ?
Ir1 P1 2.3684(5) . ?
P1 C4 1.859(2) . ?
P1 C1 1.863(2) . ?
P1 C7 1.8793(19) . ?
P2 C16 1.8641(19) . ?
P2 C10 1.8647(19) . ?
P2 C13 1.869(2) . ?
F1 C22 1.367(3) . ?
F2 C23 1.350(3) . ?
F3 C24 1.348(3) . ?
F4 C25 1.351(3) . ?
N1 C24 1.304(4) . ?
N1 C23 1.309(4) . ?
C1 C2 1.521(3) . ?
C1 C3 1.537(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.534(3) . ?
C4 C5 1.543(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.527(3) . ?
C7 C9 1.539(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.522(3) . ?
C10 C12 1.531(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.536(3) . ?
C13 C15 1.538(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(3) . ?
C16 C18 1.531(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.390(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.392(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.375(3) . ?
C24 C25 1.386(3) . ?
