#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:10:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001846.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_7001846
loop_
_publ_author_name
'Hung, Jui-Yi'
'Chi, Yun'
'Pai, I-Hsuan'
'Yu, Ya-Chien'
'Lee, Gene-Hsiang'
'Chou, Pi-Tai'
'Wong, Ken-Tsung'
'Chen, Chung-Chia'
'Wu, Chung-Chih'
_publ_section_title
;
 Blue-emitting Ir(iii) phosphors with ancillary 4,6-difluorobenzyl
 diphenylphosphine based cyclometalate
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6472
_journal_page_last               6475
_journal_paper_doi               10.1039/b912691k
_journal_year                    2009
_chemical_formula_moiety         'C41 H27 Cl F6 Ir N2 P'
_chemical_formula_sum            'C41 H27 Cl F6 Ir N2 P'
_chemical_formula_weight         920.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.773(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9279(6)
_cell_length_b                   9.5832(6)
_cell_length_c                   34.0479(19)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.21
_cell_volume                     3553.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            24188
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    3.943
_exptl_absorpt_correction_T_max  0.7978
_exptl_absorpt_correction_T_min  0.2882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0237P)²+7.0504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                7208
_reflns_number_total             8038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912691k.txt
_cod_data_source_block           complex1
_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 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ir Ir 0.693882(16) -0.064474(18) 0.620518(5) 0.01606(6) Uani 1 1 d . . .
Cl1 Cl 0.72821(10) -0.20489(11) 0.68186(3) 0.0187(2) Uani 1 1 d . . .
P1 P 0.78581(11) 0.13818(12) 0.65146(4) 0.0180(2) Uani 1 1 d . . .
N1 N 0.8452(3) -0.1455(4) 0.59605(11) 0.0192(8) Uani 1 1 d . . .
N2 N 0.5265(3) 0.0022(4) 0.63493(11) 0.0180(8) Uani 1 1 d . . .
C1 C 0.6194(4) -0.2417(5) 0.59579(13) 0.0190(10) Uani 1 1 d . . .
C2 C 0.5004(5) -0.2899(5) 0.59806(14) 0.0271(11) Uani 1 1 d . . .
H2 H 0.4442 -0.2382 0.6122 0.033 Uiso 1 1 calc R . .
C3 C 0.4642(5) -0.4127(6) 0.57977(17) 0.0336(13) Uani 1 1 d . . .
C4 C 0.5407(5) -0.4914(5) 0.55831(16) 0.0334(13) Uani 1 1 d . . .
H4 H 0.5125 -0.5740 0.5450 0.040 Uiso 1 1 calc R . .
C5 C 0.6586(5) -0.4459(5) 0.55690(16) 0.0295(12) Uani 1 1 d . . .
C6 C 0.7015(5) -0.3221(5) 0.57509(14) 0.0228(10) Uani 1 1 d . . .
C7 C 0.8266(5) -0.2666(5) 0.57489(15) 0.0239(11) Uani 1 1 d . . .
C8 C 0.9221(5) -0.3259(6) 0.55574(17) 0.0377(14) Uani 1 1 d . . .
H8 H 0.9089 -0.4105 0.5415 0.045 Uiso 1 1 calc R . .
C9 C 1.0353(6) -0.2619(7) 0.55753(19) 0.0457(16) Uani 1 1 d . . .
H9 H 1.1008 -0.3025 0.5449 0.055 Uiso 1 1 calc R . .
C10 C 1.0524(5) -0.1383(6) 0.57793(17) 0.0356(13) Uani 1 1 d . . .
H10 H 1.1293 -0.0915 0.5792 0.043 Uiso 1 1 calc R . .
C11 C 0.9569(5) -0.0844(5) 0.59630(15) 0.0254(11) Uani 1 1 d . . .
H11 H 0.9695 0.0012 0.6101 0.030 Uiso 1 1 calc R . .
C12 C 0.6382(4) 0.0382(4) 0.57088(13) 0.0178(9) Uani 1 1 d . . .
C13 C 0.7036(4) 0.0558(5) 0.53736(14) 0.0217(10) Uani 1 1 d . . .
H13 H 0.7849 0.0210 0.5370 0.026 Uiso 1 1 calc R . .
C14 C 0.6483(5) 0.1240(5) 0.50502(14) 0.0239(11) Uani 1 1 d . . .
C15 C 0.5312(5) 0.1750(5) 0.50311(14) 0.0235(10) Uani 1 1 d . . .
H15 H 0.4952 0.2204 0.4802 0.028 Uiso 1 1 calc R . .
C16 C 0.4681(4) 0.1575(5) 0.53606(14) 0.0220(10) Uani 1 1 d . . .
C17 C 0.5176(4) 0.0919(4) 0.57009(13) 0.0183(9) Uani 1 1 d . . .
C18 C 0.4556(4) 0.0714(5) 0.60627(13) 0.0192(9) Uani 1 1 d . . .
C19 C 0.3378(5) 0.1154(5) 0.61340(15) 0.0265(11) Uani 1 1 d . . .
H19 H 0.2886 0.1632 0.5934 0.032 Uiso 1 1 calc R . .
C20 C 0.2924(5) 0.0900(6) 0.64918(16) 0.0317(12) Uani 1 1 d . . .
H20 H 0.2119 0.1189 0.6541 0.038 Uiso 1 1 calc R . .
C21 C 0.3666(5) 0.0215(6) 0.67790(16) 0.0313(12) Uani 1 1 d . . .
H21 H 0.3379 0.0045 0.7031 0.038 Uiso 1 1 calc R . .
C22 C 0.4808(5) -0.0215(5) 0.67005(15) 0.0259(11) Uani 1 1 d . . .
H22 H 0.5301 -0.0698 0.6899 0.031 Uiso 1 1 calc R . .
C23 C 0.8243(4) 0.2708(5) 0.61472(14) 0.0224(10) Uani 1 1 d . . .
H23A H 0.8528 0.2211 0.5917 0.027 Uiso 1 1 calc R . .
H23B H 0.7478 0.3205 0.6056 0.027 Uiso 1 1 calc R . .
C24 C 0.9191(4) 0.3779(5) 0.62767(14) 0.0231(10) Uani 1 1 d . . .
C25 C 1.0407(5) 0.3574(5) 0.62096(15) 0.0269(11) Uani 1 1 d . . .
C26 C 1.1352(5) 0.4453(6) 0.63376(19) 0.0379(14) Uani 1 1 d . . .
H26 H 1.2177 0.4274 0.6284 0.046 Uiso 1 1 calc R . .
C27 C 1.1035(6) 0.5609(6) 0.65477(19) 0.0396(14) Uani 1 1 d . . .
C28 C 0.9856(6) 0.5910(5) 0.66160(18) 0.0370(14) Uani 1 1 d . . .
H28 H 0.9665 0.6730 0.6755 0.044 Uiso 1 1 calc R . .
C29 C 0.8944(5) 0.4996(5) 0.64787(14) 0.0237(10) Uani 1 1 d . . .
H29 H 0.8117 0.5205 0.6523 0.028 Uiso 1 1 calc R . .
C30 C 0.6813(4) 0.2294(5) 0.68189(15) 0.0233(10) Uani 1 1 d . . .
C31 C 0.5960(5) 0.3265(6) 0.66649(16) 0.0321(12) Uani 1 1 d . . .
H31 H 0.5977 0.3554 0.6399 0.039 Uiso 1 1 calc R . .
C32 C 0.5085(6) 0.3820(7) 0.68920(18) 0.0433(15) Uani 1 1 d . . .
H32 H 0.4523 0.4501 0.6783 0.052 Uiso 1 1 calc R . .
C33 C 0.5028(6) 0.3382(7) 0.72775(19) 0.0483(17) Uani 1 1 d . . .
H33 H 0.4413 0.3741 0.7431 0.058 Uiso 1 1 calc R . .
C34 C 0.5876(5) 0.2414(6) 0.74391(17) 0.0394(14) Uani 1 1 d . . .
H34 H 0.5846 0.2120 0.7705 0.047 Uiso 1 1 calc R . .
C35 C 0.6761(5) 0.1879(6) 0.72133(16) 0.0313(12) Uani 1 1 d . . .
H35 H 0.7341 0.1224 0.7326 0.038 Uiso 1 1 calc R . .
C36 C 0.9230(4) 0.1181(5) 0.68550(14) 0.0201(10) Uani 1 1 d . . .
C37 C 0.9823(4) -0.0100(5) 0.68963(14) 0.0207(10) Uani 1 1 d . . .
H37 H 0.9523 -0.0872 0.6742 0.025 Uiso 1 1 calc R . .
C38 C 1.0856(5) -0.0262(5) 0.71630(14) 0.0249(11) Uani 1 1 d . . .
H38 H 1.1253 -0.1143 0.7189 0.030 Uiso 1 1 calc R . .
C39 C 1.1301(4) 0.0843(6) 0.73880(14) 0.0270(11) Uani 1 1 d . . .
H39 H 1.1999 0.0728 0.7571 0.032 Uiso 1 1 calc R . .
C40 C 1.0725(5) 0.2127(5) 0.73471(14) 0.0259(11) Uani 1 1 d . . .
H40 H 1.1038 0.2898 0.7499 0.031 Uiso 1 1 calc R . .
C41 C 0.9697(5) 0.2295(5) 0.70862(14) 0.0246(11) Uani 1 1 d . . .
H41 H 0.9304 0.3179 0.7064 0.030 Uiso 1 1 calc R . .
F1 F 0.3476(3) -0.4580(4) 0.58129(12) 0.0538(10) Uani 1 1 d . . .
F2 F 0.7333(3) -0.5235(3) 0.53579(10) 0.0442(9) Uani 1 1 d . . .
F3 F 0.7120(3) 0.1388(3) 0.47290(8) 0.0343(7) Uani 1 1 d . . .
F4 F 0.3509(3) 0.2084(3) 0.53394(8) 0.0309(7) Uani 1 1 d . . .
F5 F 1.0701(3) 0.2416(3) 0.60036(10) 0.0371(8) Uani 1 1 d . . .
F6 F 1.1952(3) 0.6488(4) 0.66830(13) 0.0606(11) 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
Ir Ir -1.4442 7.9887 '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
C12 Ir C1 88.72(17) . . ?
C12 Ir N2 80.43(17) . . ?
C1 Ir N2 91.42(18) . . ?
C12 Ir N1 92.36(17) . . ?
C1 Ir N1 79.96(18) . . ?
N2 Ir N1 168.93(15) . . ?
C12 Ir P1 93.43(12) . . ?
C1 Ir P1 177.76(13) . . ?
N2 Ir P1 89.54(11) . . ?
N1 Ir P1 99.32(11) . . ?
C12 Ir Cl1 170.80(13) . . ?
C1 Ir Cl1 85.59(12) . . ?
N2 Ir Cl1 92.47(11) . . ?
N1 Ir Cl1 93.76(11) . . ?
P1 Ir Cl1 92.35(4) . . ?
C36 P1 C30 102.1(2) . . ?
C36 P1 C23 106.2(2) . . ?
C30 P1 C23 104.0(2) . . ?
C36 P1 Ir 119.11(16) . . ?
C30 P1 Ir 112.26(16) . . ?
C23 P1 Ir 111.71(16) . . ?
C11 N1 C7 117.6(4) . . ?
C11 N1 Ir 126.0(3) . . ?
C7 N1 Ir 116.2(3) . . ?
C22 N2 C18 118.9(4) . . ?
C22 N2 Ir 124.5(3) . . ?
C18 N2 Ir 116.6(3) . . ?
C2 C1 C6 118.8(4) . . ?
C2 C1 Ir 126.8(4) . . ?
C6 C1 Ir 114.4(3) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
F1 C3 C2 119.6(5) . . ?
F1 C3 C4 117.4(5) . . ?
C2 C3 C4 122.9(5) . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
F2 C5 C4 117.1(5) . . ?
F2 C5 C6 120.4(5) . . ?
C4 C5 C6 122.5(5) . . ?
C5 C6 C1 118.6(5) . . ?
C5 C6 C7 125.6(5) . . ?
C1 C6 C7 115.7(4) . . ?
N1 C7 C8 120.3(5) . . ?
N1 C7 C6 113.7(4) . . ?
C8 C7 C6 125.9(5) . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C10 123.9(5) . . ?
N1 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C13 C12 C17 118.5(4) . . ?
C13 C12 Ir 127.2(3) . . ?
C17 C12 Ir 114.3(3) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
F3 C14 C15 117.9(4) . . ?
F3 C14 C13 118.4(4) . . ?
C15 C14 C13 123.7(5) . . ?
C14 C15 C16 116.7(4) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
F4 C16 C15 116.4(4) . . ?
F4 C16 C17 120.3(4) . . ?
C15 C16 C17 123.3(4) . . ?
C16 C17 C12 118.6(4) . . ?
C16 C17 C18 125.9(4) . . ?
C12 C17 C18 115.4(4) . . ?
N2 C18 C19 119.9(4) . . ?
N2 C18 C17 113.0(4) . . ?
C19 C18 C17 127.0(4) . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 118.5(5) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N2 C22 C21 122.3(5) . . ?
N2 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 P1 117.4(3) . . ?
C24 C23 H23A 107.9 . . ?
P1 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
P1 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
C25 C24 C29 115.4(4) . . ?
C25 C24 C23 120.4(4) . . ?
C29 C24 C23 124.2(4) . . ?
F5 C25 C26 117.2(5) . . ?
F5 C25 C24 118.1(4) . . ?
C26 C25 C24 124.6(5) . . ?
C25 C26 C27 116.3(5) . . ?
C25 C26 H26 121.9 . . ?
C27 C26 H26 121.9 . . ?
F6 C27 C28 119.6(5) . . ?
F6 C27 C26 117.6(5) . . ?
C28 C27 C26 122.8(5) . . ?
C27 C28 C29 118.4(5) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C24 122.4(5) . . ?
C28 C29 H29 118.8 . . ?
C24 C29 H29 118.8 . . ?
C31 C30 C35 118.1(5) . . ?
C31 C30 P1 122.5(4) . . ?
C35 C30 P1 118.9(4) . . ?
C32 C31 C30 121.3(5) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.8(6) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C30 120.7(5) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C37 C36 C41 118.2(4) . . ?
C37 C36 P1 120.5(4) . . ?
C41 C36 P1 121.2(4) . . ?
C36 C37 C38 120.6(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.5(5) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C36 120.8(5) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
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
Ir C12 2.006(4) . ?
Ir C1 2.035(5) . ?
Ir N2 2.036(4) . ?
Ir N1 2.064(4) . ?
Ir P1 2.3905(12) . ?
Ir Cl1 2.4865(11) . ?
P1 C36 1.828(5) . ?
P1 C30 1.828(5) . ?
P1 C23 1.856(5) . ?
N1 C11 1.353(6) . ?
N1 C7 1.372(6) . ?
N2 C22 1.353(6) . ?
N2 C18 1.366(6) . ?
C1 C2 1.388(7) . ?
C1 C6 1.415(7) . ?
C2 C3 1.375(7) . ?
C2 H2 0.9500 . ?
C3 F1 1.351(6) . ?
C3 C4 1.379(8) . ?
C4 C5 1.364(8) . ?
C4 H4 0.9500 . ?
C5 F2 1.354(6) . ?
C5 C6 1.400(7) . ?
C6 C7 1.468(7) . ?
C7 C8 1.397(7) . ?
C8 C9 1.378(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.406(6) . ?
C12 C17 1.414(6) . ?
C13 C14 1.376(7) . ?
C13 H13 0.9500 . ?
C14 F3 1.351(5) . ?
C14 C15 1.367(7) . ?
C15 C16 1.375(7) . ?
C15 H15 0.9500 . ?
C16 F4 1.367(5) . ?
C16 C17 1.387(6) . ?
C17 C18 1.467(6) . ?
C18 C19 1.395(7) . ?
C19 C20 1.375(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.498(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.381(7) . ?
C24 C29 1.392(7) . ?
C25 F5 1.366(6) . ?
C25 C26 1.375(7) . ?
C26 C27 1.378(8) . ?
C26 H26 0.9500 . ?
C27 F6 1.360(6) . ?
C27 C28 1.360(8) . ?
C28 C29 1.379(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.388(7) . ?
C30 C35 1.406(7) . ?
C31 C32 1.385(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.389(7) . ?
C36 C41 1.398(7) . ?
C37 C38 1.397(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
