#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:43:02 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175982 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/73/7037344.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_7037344
loop_
_publ_author_name
'Liu, Chun'
'Yu, Hongcui'
'Xing, Yang'
'Gao, Zhanming'
'Jin, Zilin'
_publ_section_title
;
 Photostable ester-substituted bis-cyclometalated cationic iridium(iii)
 complexes for continuous monitoring of oxygen.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              734
_journal_page_last               741
_journal_paper_doi               10.1039/c5dt02804c
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'C48 H50 F8 Ir N4 O5 P'
_chemical_formula_weight         1138.09
_chemical_name_systematic        Ir2
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1089(4)
_cell_length_b                   11.0424(3)
_cell_length_c                   15.6517(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2447.36(11)
_computing_cell_refinement       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  0.6005
_exptl_absorpt_correction_T_min  0.5256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0334
_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)+(0.0717P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                3947
_reflns_number_total             4292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02804c2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037344.cif.
;
_cod_original_cell_volume        2447.35(11)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7037344
_audit_block_doi                 10.5517/cc142vkm
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 1.2500 0.47967(2) 1.2500 0.02477(12) Uani 1 2 d S . .
N1 N 1.2553(3) 0.4650(3) 1.3828(3) 0.0271(9) Uani 1 1 d . . .
N2 N 1.1564(3) 0.6311(4) 1.2315(3) 0.0297(9) Uani 1 1 d . . .
F1 F 1.3779(2) 0.5711(4) 1.6092(2) 0.0589(9) Uani 1 1 d . . .
O1 O 0.9461(3) 0.2224(4) 0.9902(2) 0.0483(10) Uani 1 1 d . . .
O2 O 0.9145(3) 0.0705(4) 1.0685(3) 0.0531(10) Uani 1 1 d . . .
C1 C 1.3144(4) 0.5285(4) 1.4530(4) 0.0324(11) Uani 1 1 d . . .
H1A H 1.3537 0.5871 1.4426 0.039 Uiso 1 1 calc R . .
C2 C 1.3166(4) 0.5064(5) 1.5401(4) 0.0397(13) Uani 1 1 d . . .
C3 C 1.2602(4) 0.4207(6) 1.5595(3) 0.0439(13) Uani 1 1 d . . .
H3A H 1.2633 0.4055 1.6189 0.053 Uiso 1 1 calc R . .
C4 C 1.1992(4) 0.3590(5) 1.4868(3) 0.0380(12) Uani 1 1 d . . .
H4A H 1.1587 0.3016 1.4965 0.046 Uiso 1 1 calc R . .
C5 C 1.1971(3) 0.3809(4) 1.3982(3) 0.0305(10) Uani 1 1 d . . .
C6 C 1.1357(3) 0.3184(4) 1.3154(3) 0.0280(10) Uani 1 1 d . . .
C7 C 1.0657(3) 0.2350(5) 1.3154(3) 0.0341(11) Uani 1 1 d . . .
H7A H 1.0581 0.2134 1.3699 0.041 Uiso 1 1 calc R . .
C8 C 1.0079(3) 0.1849(4) 1.2336(3) 0.0331(11) Uani 1 1 d . . .
H8A H 0.9615 0.1291 1.2328 0.040 Uiso 1 1 calc R . .
C9 C 1.0199(3) 0.2190(4) 1.1530(3) 0.0298(10) Uani 1 1 d . . .
C10 C 1.0902(3) 0.3006(4) 1.1534(3) 0.0288(10) Uani 1 1 d . . .
H10A H 1.0974 0.3213 1.0986 0.035 Uiso 1 1 calc R . .
C11 C 1.1500(3) 0.3519(4) 1.2339(3) 0.0263(10) Uani 1 1 d . . .
C12 C 0.9568(4) 0.1741(5) 1.0612(4) 0.0376(12) Uani 1 1 d . . .
C13 C 0.8549(6) 0.0185(6) 0.9809(5) 0.062(2) Uani 1 1 d . . .
H13A H 0.8017 0.0716 0.9518 0.075 Uiso 1 1 calc R . .
H13B H 0.8911 0.0104 0.9408 0.075 Uiso 1 1 calc R . .
C14 C 0.8222(6) -0.0953(7) 0.9962(5) 0.074(2) Uani 1 1 d . . .
H14A H 0.7831 -0.1295 0.9391 0.111 Uiso 1 1 calc R . .
H14B H 0.7861 -0.0867 1.0356 0.111 Uiso 1 1 calc R . .
H14C H 0.8751 -0.1478 1.0243 0.111 Uiso 1 1 calc R . .
C15 C 1.0633(3) 0.6300(5) 1.2159(3) 0.0366(11) Uani 1 1 d . . .
H15A H 1.0327 0.5557 1.2094 0.044 Uiso 1 1 calc R . .
C16 C 1.0112(4) 0.7343(5) 1.2091(4) 0.0425(13) Uani 1 1 d . . .
H16A H 0.9468 0.7291 1.1986 0.051 Uiso 1 1 calc R . .
C17 C 1.0534(4) 0.8446(5) 1.2176(4) 0.0413(13) Uani 1 1 d . . .
H17A H 1.0180 0.9149 1.2122 0.050 Uiso 1 1 calc R . .
C18 C 1.1517(3) 0.8515(5) 1.2347(3) 0.0331(11) Uani 1 1 d . . .
C19 C 1.1999(3) 0.7409(4) 1.2408(3) 0.0270(10) Uani 1 1 d . . .
C20 C 1.2033(4) 0.9626(5) 1.2434(4) 0.0388(12) Uani 1 1 d . . .
H20A H 1.1719 1.0359 1.2397 0.047 Uiso 1 1 calc R . .
P1 P 0.2500 0.1289(4) 0.7500 0.1069(14) Uani 1 2 d SD . .
F12 F 0.2010(13) 0.1630(17) 0.6501(8) 0.160(11) Uani 0.50 1 d PD . .
F11 F 0.3477(9) 0.0741(15) 0.7421(10) 0.127(4) Uani 0.50 1 d PD . .
F15 F 0.2269(19) -0.0037(10) 0.767(2) 0.150(8) Uani 0.50 1 d PD . .
F14 F 0.3165(11) 0.1003(17) 0.8562(9) 0.140(8) Uani 0.50 1 d PD . .
F13 F 0.3109(10) 0.2563(12) 0.7663(10) 0.154(7) Uani 0.50 1 d PD . .
F16 F 0.1834(8) 0.1937(15) 0.7871(10) 0.159(7) Uani 0.50 1 d PD . .
C34 C 1.1805(18) 0.803(2) 1.5587(17) 0.119(8) Uani 0.50 1 d P A 1
H34A H 1.1848 0.8846 1.5829 0.143 Uiso 0.50 1 calc PR A 1
H34B H 1.2440 0.7749 1.5679 0.143 Uiso 0.50 1 calc PR A 1
C30 C 0.987(2) 0.535(2) 1.3878(17) 0.124(11) Uani 0.50 1 d P A 1
H30A H 1.0047 0.4632 1.3630 0.186 Uiso 0.50 1 calc PR A 1
H30B H 0.9370 0.5754 1.3413 0.186 Uiso 0.50 1 calc PR A 1
H30C H 0.9671 0.5139 1.4375 0.186 Uiso 0.50 1 calc PR A 1
C32 C 1.0530(15) 0.717(2) 1.4556(11) 0.101(7) Uani 0.50 1 d P A 1
H32A H 1.0455 0.7000 1.5136 0.121 Uiso 0.50 1 calc PR A 1
H32B H 0.9945 0.7520 1.4153 0.121 Uiso 0.50 1 calc PR A 1
C31 C 1.0692(13) 0.616(2) 1.4207(11) 0.083(5) Uani 0.50 1 d P A 1
H31A H 1.1202 0.5737 1.4664 0.099 Uiso 0.50 1 calc PR A 1
H31B H 1.0902 0.6351 1.3703 0.099 Uiso 0.50 1 calc PR A 1
C33 C 1.1297(14) 0.804(3) 1.4697(13) 0.122(9) Uani 0.50 1 d P A 1
H33A H 1.1687 0.7807 1.4346 0.147 Uiso 0.50 1 calc PR A 1
H33B H 1.1045 0.8841 1.4507 0.147 Uiso 0.50 1 calc PR A 1
C35 C 1.1364(14) 0.723(3) 1.6071(13) 0.113(10) Uani 0.50 1 d P A 1
H35A H 1.1730 0.7241 1.6710 0.169 Uiso 0.50 1 calc PR A 1
H35B H 1.1336 0.6424 1.5840 0.169 Uiso 0.50 1 calc PR A 1
H35C H 1.0736 0.7516 1.5979 0.169 Uiso 0.50 1 calc PR A 1
O100 O 1.0403(12) 0.699(3) 1.5396(11) 0.219(15) Uani 0.50 1 d P B 2
H10G H 1.0278 0.6952 1.4844 0.329 Uiso 0.50 1 calc PR B 2
C101 C 1.133(6) 0.663(9) 1.584(5) 0.51(8) Uani 0.50 1 d P B 2
H10B H 1.1804 0.6921 1.5609 0.613 Uiso 0.50 1 d PR B 2
H10F H 1.1160 0.5839 1.5593 0.613 Uiso 0.50 1 d PR B 2
C100 C 1.151(6) 0.614(6) 1.679(6) 0.62(10) Uani 0.50 1 d P B 2
H10C H 1.2030 0.5589 1.6954 0.923 Uiso 0.50 1 calc PR B 2
H10D H 1.0952 0.5722 1.6797 0.923 Uiso 0.50 1 calc PR B 2
H10E H 1.1644 0.6797 1.7218 0.923 Uiso 0.50 1 calc PR B 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'
O O 0.0106 0.0060 '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'
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
C11 Ir1 C11 91.3(3) . 2_757
C11 Ir1 N1 93.19(16) . 2_757
C11 Ir1 N1 80.49(17) 2_757 2_757
C11 Ir1 N1 80.49(17) . .
C11 Ir1 N1 93.19(16) 2_757 .
N1 Ir1 N1 171.0(2) 2_757 .
C11 Ir1 N2 172.90(15) . 2_757
C11 Ir1 N2 95.64(18) 2_757 2_757
N1 Ir1 N2 89.38(15) 2_757 2_757
N1 Ir1 N2 97.65(15) . 2_757
C11 Ir1 N2 95.64(18) . .
C11 Ir1 N2 172.90(16) 2_757 .
N1 Ir1 N2 97.65(15) 2_757 .
N1 Ir1 N2 89.38(15) . .
N2 Ir1 N2 77.5(2) 2_757 .
C1 N1 C5 119.9(4) . .
C1 N1 Ir1 124.3(3) . .
C5 N1 Ir1 115.7(3) . .
C15 N2 C19 117.6(4) . .
C15 N2 Ir1 128.2(3) . .
C19 N2 Ir1 114.1(3) . .
C12 O2 C13 114.2(5) . .
N1 C1 C2 119.8(5) . .
F1 C2 C1 118.1(5) . .
F1 C2 C3 119.3(5) . .
C1 C2 C3 122.6(5) . .
C4 C3 C2 116.6(5) . .
C3 C4 C5 121.0(5) . .
N1 C5 C4 120.1(4) . .
N1 C5 C6 114.3(4) . .
C4 C5 C6 125.5(4) . .
C7 C6 C11 121.7(4) . .
C7 C6 C5 123.3(4) . .
C11 C6 C5 115.0(4) . .
C8 C7 C6 119.5(4) . .
C9 C8 C7 119.4(4) . .
C8 C9 C10 120.9(4) . .
C8 C9 C12 122.6(4) . .
C10 C9 C12 116.5(4) . .
C11 C10 C9 121.5(4) . .
C10 C11 C6 117.1(4) . .
C10 C11 Ir1 128.3(3) . .
C6 C11 Ir1 114.4(3) . .
O1 C12 O2 123.4(5) . .
O1 C12 C9 125.3(5) . .
O2 C12 C9 111.2(4) . .
C14 C13 O2 109.2(6) . .
N2 C15 C16 122.8(5) . .
C17 C16 C15 120.3(5) . .
C16 C17 C18 119.4(5) . .
C19 C18 C17 116.7(5) . .
C19 C18 C20 118.9(5) . .
C17 C18 C20 124.3(5) . .
N2 C19 C18 123.0(4) . .
N2 C19 C19 117.1(2) . 2_757
C18 C19 C19 119.8(3) . 2_757
C20 C20 C18 121.2(3) 2_757 .
F16 P1 F16 123.3(13) . 2_556
F16 P1 F12 68.8(8) . 2_556
F16 P1 F12 97.3(9) 2_556 2_556
F16 P1 F12 97.3(9) . .
F16 P1 F12 68.8(8) 2_556 .
F12 P1 F12 151.4(15) 2_556 .
F16 P1 F15 99.4(9) . .
F16 P1 F15 137.3(10) 2_556 .
F12 P1 F15 96.7(14) 2_556 .
F12 P1 F15 110.5(15) . .
F16 P1 F15 137.3(10) . 2_556
F16 P1 F15 99.4(9) 2_556 2_556
F12 P1 F15 110.5(15) 2_556 2_556
F12 P1 F15 96.7(14) . 2_556
F15 P1 F15 38.1(14) . 2_556
F16 P1 F11 53.6(7) . 2_556
F16 P1 F11 160.8(8) 2_556 2_556
F12 P1 F11 98.2(9) 2_556 2_556
F12 P1 F11 92.3(9) . 2_556
F15 P1 F11 51.4(9) . 2_556
F15 P1 F11 85.8(11) 2_556 2_556
F16 P1 F11 160.8(8) . .
F16 P1 F11 53.6(7) 2_556 .
F12 P1 F11 92.3(9) 2_556 .
F12 P1 F11 98.2(9) . .
F15 P1 F11 85.8(11) . .
F15 P1 F11 51.4(9) 2_556 .
F11 P1 F11 136.7(13) 2_556 .
F16 P1 F14 87.5(7) . .
F16 P1 F14 103.1(8) 2_556 .
F12 P1 F14 26.4(9) 2_556 .
F12 P1 F14 171.9(11) . .
F15 P1 F14 75.0(14) . .
F15 P1 F14 84.1(14) 2_556 .
F11 P1 F14 95.8(8) 2_556 .
F11 P1 F14 75.9(8) . .
F16 P1 F14 103.1(8) . 2_556
F16 P1 F14 87.5(8) 2_556 2_556
F12 P1 F14 171.9(11) 2_556 2_556
F12 P1 F14 26.4(9) . 2_556
F15 P1 F14 84.1(15) . 2_556
F15 P1 F14 75.0(14) 2_556 2_556
F11 P1 F14 75.9(8) 2_556 2_556
F11 P1 F14 95.8(8) . 2_556
F14 P1 F14 157.9(14) . 2_556
F16 P1 F13 86.9(8) . .
F16 P1 F13 40.9(7) 2_556 .
F12 P1 F13 65.6(10) 2_556 .
F12 P1 F13 89.6(7) . .
F15 P1 F13 157.8(14) . .
F15 P1 F13 133.3(9) 2_556 .
F11 P1 F13 140.4(8) 2_556 .
F11 P1 F13 81.9(8) . .
F14 P1 F13 84.1(7) . .
F14 P1 F13 115.5(9) 2_556 .
F16 P1 F13 40.9(7) . 2_556
F16 P1 F13 86.9(8) 2_556 2_556
F12 P1 F13 89.6(7) 2_556 2_556
F12 P1 F13 65.6(10) . 2_556
F15 P1 F13 133.3(9) . 2_556
F15 P1 F13 157.8(14) 2_556 2_556
F11 P1 F13 81.9(8) 2_556 2_556
F11 P1 F13 140.4(8) . 2_556
F14 P1 F13 115.5(9) . 2_556
F14 P1 F13 84.1(7) 2_556 2_556
F13 P1 F13 63.1(10) . 2_556
F14 F12 P1 86.0(16) 2_556 .
F14 F12 F16 121(2) 2_556 2_556
P1 F12 F16 55.1(6) . 2_556
F14 F12 F13 123(2) 2_556 2_556
P1 F12 F13 60.7(7) . 2_556
F16 F12 F13 78.5(10) 2_556 2_556
F15 F11 F16 112.2(13) 2_556 2_556
F15 F11 P1 61.0(7) 2_556 .
F16 F11 P1 58.5(5) 2_556 .
F15 F15 F11 129(3) 2_556 2_556
F15 F15 P1 70.9(7) 2_556 .
F11 F15 P1 67.7(8) 2_556 .
F12 F14 P1 67.6(13) 2_556 .
F16 F13 P1 62.6(7) 2_556 .
F16 F13 F12 104.8(12) 2_556 2_556
P1 F13 F12 53.7(6) . 2_556
F16 F13 F13 97.6(14) 2_556 2_556
P1 F13 F13 58.4(5) . 2_556
F12 F13 F13 80.9(9) 2_556 2_556
F13 F16 F11 116.1(15) 2_556 2_556
F13 F16 P1 76.6(8) 2_556 .
F11 F16 P1 67.9(7) 2_556 .
F13 F16 F12 102.9(13) 2_556 2_556
F11 F16 F12 99.0(11) 2_556 2_556
P1 F16 F12 56.1(5) . 2_556
C33 C34 C35 110(2) . .
C31 C32 C33 111.7(19) . .
C32 C31 C30 114.3(17) . .
C34 C33 C32 107(2) . .
O100 C101 C100 113(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C11 2.018(5) .
Ir1 C11 2.018(5) 2_757
Ir1 N1 2.059(4) 2_757
Ir1 N1 2.059(4) .
Ir1 N2 2.143(4) 2_757
Ir1 N2 2.143(4) .
N1 C1 1.346(7) .
N1 C5 1.358(6) .
N2 C15 1.341(6) .
N2 C19 1.363(6) .
F1 C2 1.356(7) .
O1 C12 1.191(6) .
O2 C12 1.335(7) .
O2 C13 1.470(8) .
C1 C2 1.374(8) .
C2 C3 1.376(8) .
C3 C4 1.370(7) .
C4 C5 1.396(7) .
C5 C6 1.476(6) .
C6 C7 1.402(7) .
C6 C11 1.414(6) .
C7 C8 1.389(7) .
C8 C9 1.387(7) .
C9 C10 1.392(7) .
C9 C12 1.504(7) .
C10 C11 1.390(6) .
C13 C14 1.401(10) .
C15 C16 1.378(8) .
C16 C17 1.360(8) .
C17 C18 1.417(7) .
C18 C19 1.409(7) .
C18 C20 1.434(7) .
C19 C19 1.438(9) 2_757
C20 C20 1.354(12) 2_757
P1 F16 1.507(9) .
P1 F16 1.507(9) 2_556
P1 F12 1.525(11) 2_556
P1 F12 1.525(11) .
P1 F15 1.549(10) .
P1 F15 1.549(10) 2_556
P1 F11 1.639(9) 2_556
P1 F11 1.639(9) .
P1 F14 1.646(12) .
P1 F14 1.646(12) 2_556
P1 F13 1.651(12) .
P1 F13 1.651(12) 2_556
F12 F14 0.73(2) 2_556
F12 F16 1.71(2) 2_556
F12 F13 1.72(2) 2_556
F11 F15 1.38(2) 2_556
F11 F16 1.423(19) 2_556
F15 F15 1.01(4) 2_556
F15 F11 1.38(2) 2_556
F14 F12 0.73(2) 2_556
F13 F16 1.111(18) 2_556
F13 F12 1.72(2) 2_556
F13 F13 1.73(3) 2_556
F16 F13 1.111(18) 2_556
F16 F11 1.423(19) 2_556
F16 F12 1.71(2) 2_556
C34 C33 1.33(3) .
C34 C35 1.46(4) .
C30 C31 1.46(3) .
C32 C31 1.30(3) .
C32 C33 1.46(3) .
O100 C101 1.39(6) .
C101 C100 1.51(9) .
