#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/09/4310908.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_4310908
loop_
_publ_author_name
'Christopher M. Kepert'
'Glen B. Deacon'
'Norma Sahely'
'Leone Spiccia'
'Gary D. Fallon'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   Crawley  
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Synthesis of Heteroleptic Bis(diimine)carbonylchlororuthenium(II)
 Complexes from Photodecarbonylated Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2818
_journal_page_last               2827
_journal_paper_doi               10.1021/ic0351895
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C27 H24 Cl F6 N4 O P Ru'
_chemical_formula_weight         702.00
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 106.99(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.092(5)
_cell_length_b                   14.203(4)
_cell_length_c                   14.701(5)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      15.3
_cell_volume                     2814.0(17)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
 CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0395
_diffrn_reflns_av_sigmaI/netI    .04
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6278
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        ?0
_diffrn_standards_interval_time  60
_diffrn_standards_number         14
_exptl_absorpt_coefficient_mu    .778
_exptl_absorpt_correction_T_max  .943
_exptl_absorpt_correction_T_min  .917
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XTAL absorb                 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.161
_refine_diff_density_min         -.663
_refine_ls_goodness_of_fit_all   1.641
_refine_ls_goodness_of_fit_ref   1.816
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     425
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .070
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .077
_refine_ls_shift/su_mean         .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .069
_refine_ls_wR_factor_ref         .07
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         11.562
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -17
_reflns_number_gt                3227
_reflns_number_total             4530
_reflns_threshold_expression     'I    > 2.00 sig(I   )'
_cod_data_source_file            ic0351895si20040210_044127_4.cif
_cod_data_source_block           ck529y
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_formula_sum        'C27 H24 Cl1 F6 N4 O1 P1 Ru1'
_cod_database_code               4310908
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru .30428(3) .20900(3) .02608(3) .0407(3) Uani ? ? 1.00000 ? ?
Cl .26129(12) .13236(13) -.12529(11) .0620(9) Uani ? ? 1.00000 ? ?
C0 .2856(5) .0942(5) .0821(5) .058(4) Uani ? ? 1.00000 ? ?
O0 .2732(4) .0243(3) .1084(4) .090(4) Uani ? ? 1.00000 ? ?
N11 .4555(3) .1835(3) .0560(3) .042(2) Uani ? ? 1.00000 ? ?
C12 .5125(4) .2283(4) .1348(4) .044(3) Uani ? ? 1.00000 ? ?
C13 .6151(5) .2167(4) .1644(4) .052(3) Uani ? ? 1.00000 ? ?
C14 .6597(5) .1584(5) .1146(5) .057(4) Uani ? ? 1.00000 ? ?
C141 .7701(5) .1441(6) .1435(6) .086(5) Uani ? ? 1.00000 ? ?
C15 .6005(5) .1156(5) .0353(5) .062(4) Uani ? ? 1.00000 ? ?
C16 .5005(5) .1310(4) .0082(4) .051(3) Uani ? ? 1.00000 ? ?
N11' .3578(4) .2834(3) .1507(3) .047(3) Uani ? ? 1.00000 ? ?
C12' .4583(4) .2898(4) .1832(4) .046(3) Uani ? ? 1.00000 ? ?
C13' .5029(5) .3505(5) .2565(4) .053(3) Uani ? ? 1.00000 ? ?
C14' .4470(5) .4052(5) .2984(5) .062(4) Uani ? ? 1.00000 ? ?
C141' .4935(7) .4752(6) .3725(6) .092(5) Uani ? ? 1.00000 ? ?
C15' .3456(6) .3924(5) .2677(5) .073(4) Uani ? ? 1.00000 ? ?
C16' .3040(5) .3336(5) .1944(5) .059(4) Uani ? ? 1.00000 ? ?
N21 .3078(3) .3392(3) -.0448(3) .042(2) Uani ? ? 1.00000 ? ?
C22 .2188(4) .3836(4) -.0731(4) .042(3) Uani ? ? 1.00000 ? ?
C23 .2039(5) .4690(4) -.1215(5) .055(3) Uani ? ? 1.00000 ? ?
C24 .2884(6) .5099(5) -.1370(6) .070(4) Uani ? ? 1.00000 ? ?
C25 .3767(6) .4665(5) -.1099(6) .072(4) Uani ? ? 1.00000 ? ?
C26 .3858(5) .3781(4) -.0642(4) .053(3) Uani ? ? 1.00000 ? ?
C27 .1045(6) .5107(5) -.1488(5) .071(4) Uani ? ? 1.00000 ? ?
C271 .0936(8) .6039(7) -.1992(8) .122(7) Uani ? ? 1.00000 ? ?
N21' .1585(4) .2549(4) -.0018(3) .048(3) Uani ? ? 1.00000 ? ?
C22' .1375(4) .3372(4) -.0513(4) .046(3) Uani ? ? 1.00000 ? ?
C23' .0424(5) .3798(5) -.0793(4) .053(3) Uani ? ? 1.00000 ? ?
C24' -.0307(5) .3293(6) -.0531(6) .072(4) Uani ? ? 1.00000 ? ?
C25' -.0099(5) .2486(5) -.0005(6) .071(4) Uani ? ? 1.00000 ? ?
C26' .0877(5) .2147(5) .0237(5) .061(4) Uani ? ? 1.00000 ? ?
C27' .0277(5) .4667(5) -.1302(5) .063(4) Uani ? ? 1.00000 ? ?
C271' -.0762(6) .5075(6) -.1579(6) .088(5) Uani ? ? 1.00000 ? ?
P1 .3527(2) .6741(2) .1463(2) .1028(17) Uani ? ? 1.00000 ? ?
F1 .2750(10) .6484(12) .2007(11) .172(12) Uani ? ? .50000 ? ?
F2 .4172(11) .7029(14) .0952(12) .242(18) Uani ? ? .50000 ? ?
F3 .2749(15) .6744(16) .0614(11) .244(17) Uani ? ? .50000 ? ?
F4 .3898(11) .5707(8) .1405(9) .154(10) Uani ? ? .50000 ? ?
F5 .4211(16) .6867(17) .2522(11) .27(2) Uani ? ? .50000 ? ?
F6 .3435(12) .7822(9) .1712(15) .198(14) Uani ? ? .50000 ? ?
F1' .3198(8) .6523(9) .2343(7) .121(8) Uani ? ? .50000 ? ?
F2' .3810(9) .6767(8) .0375(8) .125(8) Uani ? ? .50000 ? ?
F3' .2698(9) .5898(10) .0892(12) .173(12) Uani ? ? .50000 ? ?
F4' .4410(12) .6169(17) .1882(12) .258(18) Uani ? ? .50000 ? ?
F5' .4322(17) .7395(17) .1690(14) .31(2) Uani ? ? .50000 ? ?
F6' .2641(8) .7400(11) .1023(10) .145(9) Uani ? ? .50000 ? ?
H13 .65522 .24964 .22033 .06500 Uiso ? ? 1.00000 ? ?
H141a .79990 .17725 .10105 .12300 Uiso ? ? 1.00000 ? ?
H141b .78738 .07940 .14302 .12300 Uiso ? ? 1.00000 ? ?
H141c .80134 .16867 .20668 .12300 Uiso ? ? 1.00000 ? ?
H15 .62907 .07433 -.00242 .07600 Uiso ? ? 1.00000 ? ?
H16 .46029 .10164 -.05011 .06600 Uiso ? ? 1.00000 ? ?
H13' .57574 .35363 .27948 .06500 Uiso ? ? 1.00000 ? ?
H141'a .46342 .47802 .42227 .13200 Uiso ? ? 1.00000 ? ?
H141'b .49162 .53851 .34620 .13200 Uiso ? ? 1.00000 ? ?
H141'c .56179 .46271 .39794 .13200 Uiso ? ? 1.00000 ? ?
H15' .30305 .42502 .29928 .08900 Uiso ? ? 1.00000 ? ?
H16' .23243 .32778 .17219 .07400 Uiso ? ? 1.00000 ? ?
H24 .28288 .57090 -.16772 .08400 Uiso ? ? 1.00000 ? ?
H25 .43524 .49584 -.12025 .08300 Uiso ? ? 1.00000 ? ?
H26 .44972 .34492 -.04564 .06700 Uiso ? ? 1.00000 ? ?
H271a .11700 .59453 -.25231 .17000 Uiso ? ? 1.00000 ? ?
H271b .14073 .64482 -.15454 .17000 Uiso ? ? 1.00000 ? ?
H271c .02878 .63002 -.21031 .17000 Uiso ? ? 1.00000 ? ?
H24' -.09949 .35327 -.07374 .08000 Uiso ? ? 1.00000 ? ?
H25' -.06187 .21422 .01704 .09100 Uiso ? ? 1.00000 ? ?
H26' .10301 .15812 .06287 .07700 Uiso ? ? 1.00000 ? ?
H271'a -.07937 .55307 -.20654 .13500 Uiso ? ? 1.00000 ? ?
H271'b -.08234 .54128 -.10250 .13500 Uiso ? ? 1.00000 ? ?
H271'c -.12613 .46116 -.18024 .13500 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 108 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 96 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 4 .132019 .158997 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 4 .090027 .094971 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 4 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ru ? 0 4 -1.42 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 16 .004028 .002991 'Int Tables Vol IV Tables 2.2B and 2.3.1'
F ? 0 24 .013977 .01001 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
10 0 0
-10 0 0
0 12 0
0 -12 0
0 0 12
0 0 -12
6 7 7
-6 -7 -7
8 6 -9
-8 -6 9
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl Ru C0 . . . 89.0(2) ?
Cl Ru N11 . . . 94.73(14) ?
Cl Ru N11' . . . 171.78(17) ?
Cl Ru N21 . . . 88.60(13) ?
Cl Ru N21' . . . 89.56(15) ?
C0 Ru N11 . . . 91.3(2) ?
C0 Ru N11' . . . 96.7(2) ?
C0 Ru N21 . . . 173.5(2) ?
C0 Ru N21' . . . 95.8(3) ?
N11 Ru N11' . . . 79.3(2) ?
N11 Ru N21 . . . 94.92(18) ?
N11 Ru N21' . . . 171.78(18) ?
N11' Ru N21 . . . 86.27(18) ?
N11' Ru N21' . . . 95.7(2) ?
N21 Ru N21' . . . 78.2(2) ?
Ru C0 O0 . . . 174.9(6) ?
Ru N11 C12 . . . 114.3(4) ?
Ru N11 C16 . . . 127.9(4) ?
C12 N11 C16 . . . 117.8(5) ?
N11 C12 C13 . . . 120.8(6) ?
N11 C12 C12' . . . 115.4(5) ?
C13 C12 C12' . . . 123.8(5) ?
C12 C13 C14 . . . 119.9(5) ?
C12 C13 H13 . . . 120.2 ?
C14 C13 H13 . . . 119.9 ?
C13 C14 C141 . . . 121.8(6) ?
C13 C14 C15 . . . 117.7(6) ?
C141 C14 C15 . . . 120.4(7) ?
C14 C141 H141a . . . 111.1 ?
C14 C141 H141b . . . 112.0 ?
C14 C141 H141c . . . 111.4 ?
H141a C141 H141b . . . 107.7 ?
H141a C141 H141c . . . 106.3 ?
H141b C141 H141c . . . 108.1 ?
C14 C15 C16 . . . 120.0(7) ?
C14 C15 H15 . . . 120.3 ?
C16 C15 H15 . . . 119.7 ?
N11 C16 C15 . . . 123.8(6) ?
N11 C16 H16 . . . 118.0 ?
C15 C16 H16 . . . 118.3 ?
Ru N11' C12' . . . 114.9(4) ?
Ru N11' C16' . . . 126.2(4) ?
C12' N11' C16' . . . 118.4(5) ?
C12 C12' N11' . . . 115.2(5) ?
C12 C12' C13' . . . 124.4(5) ?
N11' C12' C13' . . . 120.4(6) ?
C12' C13' C14' . . . 120.9(6) ?
C12' C13' H13' . . . 119.2 ?
C14' C13' H13' . . . 119.9 ?
C13' C14' C141' . . . 121.4(7) ?
C13' C14' C15' . . . 117.0(6) ?
C141' C14' C15' . . . 121.6(7) ?
C14' C141' H141'a . . . 113.2 ?
C14' C141' H141'b . . . 111.9 ?
C14' C141' H141'c . . . 110.3 ?
H141'a C141' H141'b . . . 107.5 ?
H141'a C141' H141'c . . . 109.7 ?
H141'b C141' H141'c . . . 103.8 ?
C14' C15' C16' . . . 120.5(7) ?
C14' C15' H15' . . . 120.3 ?
C16' C15' H15' . . . 119.2 ?
N11' C16' C15' . . . 122.5(6) ?
N11' C16' H16' . . . 118.3 ?
C15' C16' H16' . . . 119.1 ?
Ru N21 C22 . . . 113.7(4) ?
Ru N21 C26 . . . 127.1(4) ?
C22 N21 C26 . . . 119.2(5) ?
N21 C22 C23 . . . 123.4(6) ?
N21 C22 C22' . . . 116.4(5) ?
C23 C22 C22' . . . 120.2(5) ?
C22 C23 C24 . . . 115.9(6) ?
C22 C23 C27 . . . 118.8(6) ?
C24 C23 C27 . . . 125.3(6) ?
C23 C24 C25 . . . 121.3(7) ?
C23 C24 H24 . . . 119.3 ?
C25 C24 H24 . . . 119.4 ?
C24 C25 C26 . . . 119.8(7) ?
C24 C25 H25 . . . 120.8 ?
C26 C25 H25 . . . 119.4 ?
N21 C26 C25 . . . 120.3(6) ?
N21 C26 H26 . . . 119.3 ?
C25 C26 H26 . . . 120.4 ?
C23 C27 C271 . . . 116.3(8) ?
C23 C27 C27' . . . 121.2(7) ?
C271 C27 C27' . . . 122.5(7) ?
C27 C271 H271a . . . 106.0 ?
C27 C271 H271b . . . 104.0 ?
C27 C271 H271c . . . 112.4 ?
H271a C271 H271b . . . 107.9 ?
H271a C271 H271c . . . 117.5 ?
H271b C271 H271c . . . 108.1 ?
Ru N21' C22' . . . 114.9(4) ?
Ru N21' C26' . . . 127.2(4) ?
C22' N21' C26' . . . 117.8(5) ?
C22 C22' N21' . . . 116.7(5) ?
C22 C22' C23' . . . 119.2(5) ?
N21' C22' C23' . . . 124.1(6) ?
C22' C23' C24' . . . 114.2(6) ?
C22' C23' C27' . . . 120.1(6) ?
C24' C23' C27' . . . 125.6(6) ?
C23' C24' C25' . . . 122.3(6) ?
C23' C24' H24' . . . 118.3 ?
C25' C24' H24' . . . 119.4 ?
C24' C25' C26' . . . 117.6(7) ?
C24' C25' H25' . . . 121.1 ?
C26' C25' H25' . . . 121.2 ?
N21' C26' C25' . . . 123.8(6) ?
N21' C26' H26' . . . 118.5 ?
C25' C26' H26' . . . 117.7 ?
C27 C27' C23' . . . 120.4(6) ?
C27 C27' C271' . . . 122.6(7) ?
C23' C27' C271' . . . 117.0(7) ?
C27' C271' H271'a . . . 106.9 ?
C27' C271' H271'b . . . 106.2 ?
C27' C271' H271'c . . . 112.8 ?
H271'a C271' H271'b . . . 107.3 ?
H271'a C271' H271'c . . . 110.1 ?
H271'b C271' H271'c . . . 113.3 ?
F1 P1 F2 . . . 175.7(9) ?
F1 P1 F3 . . . 88.5(10) ?
F1 P1 F4 . . . 95.9(8) ?
F1 P1 F5 . . . 80.9(10) ?
F1 P1 F6 . . . 89.6(10) ?
F2 P1 F3 . . . 89.0(11) ?
F2 P1 F4 . . . 88.0(10) ?
F2 P1 F5 . . . 101.0(10) ?
F2 P1 F6 . . . 87.2(12) ?
F3 P1 F4 . . . 98.2(11) ?
F3 P1 F5 . . . 165.7(13) ?
F3 P1 F6 . . . 96.1(11) ?
F4 P1 F5 . . . 92.4(10) ?
F4 P1 F6 . . . 164.8(8) ?
F5 P1 F6 . . . 74.4(11) ?
F1' P1 F2' . . . 168.5(6) ?
F1' P1 F3' . . . 86.7(7) ?
F1' P1 F4' . . . 87.8(9) ?
F1' P1 F5' . . . 110.3(10) ?
F1' P1 F6' . . . 94.0(7) ?
F2' P1 F3' . . . 82.6(7) ?
F2' P1 F4' . . . 90.2(8) ?
F2' P1 F5' . . . 80.0(10) ?
F2' P1 F6' . . . 88.7(7) ?
F3' P1 F4' . . . 101.2(10) ?
F3' P1 F5' . . . 162.3(11) ?
F3' P1 F6' . . . 82.3(7) ?
F4' P1 F5' . . . 75.4(13) ?
F4' P1 F6' . . . 176.2(10) ?
F5' P1 F6' . . . 100.8(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru Cl . . 2.3908(18) ?
Ru C0 . . 1.880(7) ?
Ru N11 . . 2.079(5) ?
Ru N11' . . 2.058(5) ?
Ru N21 . . 2.131(5) ?
Ru N21' . . 2.079(5) ?
C0 O0 . . 1.098(9) ?
N11 C12 . . 1.360(7) ?
N11 C16 . . 1.307(9) ?
C12 C13 . . 1.392(8) ?
C12 C12' . . 1.473(9) ?
C13 C14 . . 1.374(10) ?
C13 H13 . . .970 ?
C14 C141 . . 1.502(10) ?
C14 C15 . . 1.362(9) ?
C141 H141a . . .971 ?
C141 H141b . . .951 ?
C141 H141c . . .969 ?
C15 C16 . . 1.365(9) ?
C15 H15 . . .972 ?
C16 H16 . . .973 ?
N11' C12' . . 1.358(8) ?
N11' C16' . . 1.335(9) ?
C12' C13' . . 1.381(8) ?
C13' C14' . . 1.374(10) ?
C13' H13' . . .983 ?
C14' C141' . . 1.479(10) ?
C14' C15' . . 1.379(11) ?
C141' H141'a . . .948 ?
C141' H141'b . . .975 ?
C141' H141'c . . .942 ?
C15' C16' . . 1.355(10) ?
C15' H15' . . .976 ?
C16' H16' . . .968 ?
N21 C22 . . 1.356(7) ?
N21 C26 . . 1.332(9) ?
C22 C23 . . 1.390(8) ?
C22 C22' . . 1.437(9) ?
C23 C24 . . 1.402(11) ?
C23 C27 . . 1.465(10) ?
C24 C25 . . 1.340(11) ?
C24 H24 . . .970 ?
C25 C26 . . 1.413(10) ?
C25 H25 . . .975 ?
C26 H26 . . .982 ?
C27 C271 . . 1.502(12) ?
C27 C27' . . 1.347(11) ?
C271 H271a . . .941 ?
C271 H271b . . .978 ?
C271 H271c . . .956 ?
N21' C22' . . 1.364(8) ?
N21' C26' . . 1.296(9) ?
C22' C23' . . 1.417(9) ?
C23' C24' . . 1.398(11) ?
C23' C27' . . 1.425(9) ?
C24' C25' . . 1.366(11) ?
C24' H24' . . .988 ?
C25' C26' . . 1.402(10) ?
C25' H25' . . .975 ?
C26' H26' . . .975 ?
C27' C271' . . 1.516(10) ?
C271' H271'a . . .956 ?
C271' H271'b . . .971 ?
C271' H271'c . . .949 ?
P1 F1 . . 1.576(17) ?
P1 F2 . . 1.40(2) ?
P1 F3 . . 1.400(15) ?
P1 F4 . . 1.569(13) ?
P1 F5 . . 1.584(15) ?
P1 F6 . . 1.592(14) ?
P1 F1' . . 1.527(13) ?
P1 F2' . . 1.759(13) ?
P1 F3' . . 1.711(14) ?
P1 F4' . . 1.463(18) ?
P1 F5' . . 1.42(2) ?
P1 F6' . . 1.542(13) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
