#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/09/4310909.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_4310909
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 Cl2 N4 O5 Ru'
_chemical_formula_weight         656.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.26(4)
_cell_angle_beta                 81.69(4)
_cell_angle_gamma                81.05(5)
_cell_formula_units_Z            2
_cell_length_a                   15.970(10)
_cell_length_b                   11.172(6)
_cell_length_c                   8.192(4)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      16.3
_cell_volume                     1335.1(13)
_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  .046
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9183
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    .833
_exptl_absorpt_correction_T_max  .953
_exptl_absorpt_correction_T_min  .885
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XTAl absorb               
;
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.235
_refine_ls_goodness_of_fit_all   1.881
_refine_ls_goodness_of_fit_ref   1.992
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     373
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .061
_refine_ls_shift/su_max          .09
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .088
_refine_ls_wR_factor_ref         .079
_reflns_d_resolution_high        .841
_reflns_d_resolution_low         10.313
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_gt                3472
_reflns_number_total             4699
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            ic0351895si20040210_044127_5.cif
_cod_data_source_block           ck455
_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'C27 H24 Cl2 N4 O5 Ru1'
_cod_database_code               4310909
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-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 .77117(4) .79627(6) .73638(8) .0423(6) Uani ? ? 1.00000 ? ?
Cl1 .8558(3) .7315(4) .5198(6) .066(4) Uani ? ? .696(15) ? ?
C0 .7331(16) .961(3) .560(3) .050(7) Uiso ? ? .696(15) ? ?
O0 .7158(7) 1.0497(14) .4603(17) .071(3) Uiso ? ? .696(15) ? ?
Cl1' .7236(9) .9844(14) .5226(19) .059(12) Uani ? ? .304(15) ? ?
C0' .828(7) .736(5) .563(8) .27(7) Uiso ? ? .304(15) ? ?
O0' .8639(15) .701(2) .451(4) .068(7) Uiso ? ? .304(15) ? ?
N11 .6623(4) .7175(6) .7314(8) .045(5) Uani ? ? 1.00000 ? ?
C12 .5959(4) .7372(7) .8470(9) .044(6) Uani ? ? 1.00000 ? ?
C13 .5173(5) .6934(9) .8537(11) .061(8) Uani ? ? 1.00000 ? ?
C14 .5069(6) .6304(9) .7393(12) .067(9) Uani ? ? 1.00000 ? ?
C141 .4221(7) .5861(12) .7434(14) .102(13) Uani ? ? 1.00000 ? ?
C15 .5757(6) .6120(8) .6287(12) .065(9) Uani ? ? 1.00000 ? ?
C16 .6510(6) .6597(8) .6248(11) .057(8) Uani ? ? 1.00000 ? ?
N11' .6899(4) .8460(6) .9293(8) .046(5) Uani ? ? 1.00000 ? ?
C12' .6120(5) .8012(7) .9614(9) .043(6) Uani ? ? 1.00000 ? ?
C13' .5522(5) .8249(8) 1.0896(10) .055(7) Uani ? ? 1.00000 ? ?
C14' .5723(6) .8932(8) 1.1907(10) .064(8) Uani ? ? 1.00000 ? ?
C141' .5065(8) .9218(10) 1.3264(12) .088(11) Uani ? ? 1.00000 ? ?
C15' .6506(7) .9333(9) 1.1551(12) .070(10) Uani ? ? 1.00000 ? ?
C16' .7069(6) .9085(8) 1.0265(12) .063(9) Uani ? ? 1.00000 ? ?
N21 .8178(4) .6322(6) .9440(8) .048(6) Uani ? ? 1.00000 ? ?
C22 .8868(4) .6483(7) 1.0066(9) .040(6) Uani ? ? 1.00000 ? ?
C23 .9252(5) .5551(7) 1.1515(10) .049(7) Uani ? ? 1.00000 ? ?
C24 .8846(5) .4401(7) 1.2415(10) .051(7) Uani ? ? 1.00000 ? ?
C241 .9194(6) .3365(9) 1.4024(12) .084(9) Uani ? ? 1.00000 ? ?
C25 .8167(5) .4266(7) 1.1746(12) .062(8) Uani ? ? 1.00000 ? ?
C26 .7829(5) .5207(7) 1.0270(10) .052(7) Uani ? ? 1.00000 ? ?
C27 1.0016(6) .5799(8) 1.1983(10) .060(8) Uani ? ? 1.00000 ? ?
N21' .8795(4) .8569(6) .7803(8) .047(5) Uani ? ? 1.00000 ? ?
C22' .9232(4) .7692(7) .9137(9) .043(6) Uani ? ? 1.00000 ? ?
C23' 1.0004(5) .7900(7) .9579(9) .044(6) Uani ? ? 1.00000 ? ?
C24' 1.0349(5) .9068(8) .8558(10) .050(7) Uani ? ? 1.00000 ? ?
C241' 1.1189(5) .9342(9) .8868(12) .067(9) Uani ? ? 1.00000 ? ?
C25' .9894(5) .9955(7) .7240(10) .051(7) Uani ? ? 1.00000 ? ?
C26' .9121(5) .9687(7) .6909(10) .054(7) Uani ? ? 1.00000 ? ?
C27' 1.0378(5) .6913(9) 1.1050(10) .059(8) Uani ? ? 1.00000 ? ?
Cl2 .71012(19) .2872(3) .7631(4) .090(3) Uani ? ? 1.00000 ? ?
O1 .7669(7) .1826(8) .7524(13) .133(11) Uani ? ? 1.00000 ? ?
O2 .6281(9) .2970(19) .711(3) .16(2) Uani ? ? .696(15) ? ?
O3 .7012(14) .308(2) .913(3) .17(3) Uani ? ? .696(15) ? ?
O4 .748(2) .385(2) .635(6) .29(4) Uani ? ? .696(15) ? ?
O2' .684(3) .340(4) .601(6) .129(13) Uiso ? ? .304(15) ? ?
O3' .678(3) .229(4) .939(6) .131(14) Uiso ? ? .304(15) ? ?
O4' .755(3) .383(4) .748(5) .107(12) Uiso ? ? .304(15) ? ?
H13 .47044 .70681 .93877 .07500 Uiso ? ? 1.00000 ? ?
H141a .39745 .63948 .63544 .15100 Uiso ? ? 1.00000 ? ?
H141b .43046 .49931 .74974 .15100 Uiso ? ? 1.00000 ? ?
H141c .38525 .59374 .84308 .15100 Uiso ? ? 1.00000 ? ?
H15 .57174 .56460 .55274 .08000 Uiso ? ? 1.00000 ? ?
H16 .69864 .65140 .53748 .07500 Uiso ? ? 1.00000 ? ?
H13' .49641 .79493 1.10846 .07000 Uiso ? ? 1.00000 ? ?
H141'a .45323 .88758 1.32808 .13000 Uiso ? ? 1.00000 ? ?
H141'b .52407 .88144 1.44299 .13000 Uiso ? ? 1.00000 ? ?
H141'c .49330 1.01219 1.30140 .13000 Uiso ? ? 1.00000 ? ?
H15' .66518 .98348 1.21823 .08500 Uiso ? ? 1.00000 ? ?
H16' .76328 .93623 1.00594 .08000 Uiso ? ? 1.00000 ? ?
H241a .90361 .36091 1.50289 .12000 Uiso ? ? 1.00000 ? ?
H241b .89767 .25622 1.42402 .12000 Uiso ? ? 1.00000 ? ?
H241c .97987 .32396 1.38418 .12000 Uiso ? ? 1.00000 ? ?
H25 .79066 .34652 1.22887 .07400 Uiso ? ? 1.00000 ? ?
H26 .73309 .50712 .98567 .06600 Uiso ? ? 1.00000 ? ?
H27 1.02744 .51665 1.30098 .07500 Uiso ? ? 1.00000 ? ?
H241'a 1.15675 .85719 .91106 .10200 Uiso ? ? 1.00000 ? ?
H241'b 1.11041 .96082 .98685 .10200 Uiso ? ? 1.00000 ? ?
H241'c 1.14060 1.00234 .78664 .10200 Uiso ? ? 1.00000 ? ?
H25' 1.01120 1.07683 .65415 .06400 Uiso ? ? 1.00000 ? ?
H26' .87994 1.03537 .60068 .06600 Uiso ? ? 1.00000 ? ?
H27' 1.09124 .70469 1.13911 .07500 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 54 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 48 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'
O ? 0 10 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ru ? 0 2 -1.42 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 8 .004028 .002991 '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 7 5
-10 -7 -5
13 0 0
-13 0 0
0 8 0
0 -8 0
0 0 6
0 0 -6
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
Cl1 Ru C0 . . . 91.1(8) ?
Cl1 Ru Cl1' . . . 89.7(4) ?
Cl1 Ru C0' . . . 7(3) ?
Cl1 Ru N11 . . . 97.1(2) ?
Cl1 Ru N11' . . . 176.1(2) ?
Cl1 Ru N21 . . . 93.1(2) ?
Cl1 Ru N21' . . . 87.1(2) ?
C0 Ru Cl1' . . . 2.9(10) ?
C0 Ru C0' . . . 92(2) ?
C0 Ru N11 . . . 91.6(9) ?
C0 Ru N11' . . . 89.7(8) ?
C0 Ru N21 . . . 172.4(10) ?
C0 Ru N21' . . . 95.7(9) ?
Cl1' Ru C0' . . . 89.9(18) ?
Cl1' Ru N11 . . . 89.3(4) ?
Cl1' Ru N11' . . . 91.0(4) ?
Cl1' Ru N21 . . . 175.3(5) ?
Cl1' Ru N21' . . . 98.2(5) ?
C0' Ru N11 . . . 91(3) ?
C0' Ru N11' . . . 170(3) ?
C0' Ru N21 . . . 93(2) ?
C0' Ru N21' . . . 94(3) ?
N11 Ru N11' . . . 79.1(3) ?
N11 Ru N21 . . . 94.1(2) ?
N11 Ru N21' . . . 171.5(2) ?
N11' Ru N21 . . . 86.5(2) ?
N11' Ru N21' . . . 96.5(3) ?
N21 Ru N21' . . . 78.3(2) ?
Ru C0 O0 . . . 177(2) ?
Ru C0' O0' . . . 178(5) ?
Ru N11 C12 . . . 114.0(6) ?
Ru N11 C16 . . . 126.8(5) ?
C12 N11 C16 . . . 119.0(7) ?
N11 C12 C13 . . . 120.3(8) ?
N11 C12 C12' . . . 116.6(7) ?
C13 C12 C12' . . . 123.0(7) ?
C12 C13 C14 . . . 119.7(8) ?
C12 C13 H13 . . . 119.5 ?
C14 C13 H13 . . . 120.8 ?
C13 C14 C141 . . . 119.8(9) ?
C13 C14 C15 . . . 117.4(9) ?
C141 C14 C15 . . . 122.8(11) ?
C14 C141 H141a . . . 108.2 ?
C14 C141 H141b . . . 109.1 ?
C14 C141 H141c . . . 110.2 ?
H141a C141 H141b . . . 109.1 ?
H141a C141 H141c . . . 110.2 ?
H141b C141 H141c . . . 110.0 ?
C14 C15 C16 . . . 120.5(10) ?
C14 C15 H15 . . . 119.6 ?
C16 C15 H15 . . . 120.0 ?
N11 C16 C15 . . . 123.0(8) ?
N11 C16 H16 . . . 117.6 ?
C15 C16 H16 . . . 119.3 ?
Ru N11' C12' . . . 114.4(6) ?
Ru N11' C16' . . . 127.4(5) ?
C12' N11' C16' . . . 118.1(7) ?
C12 C12' N11' . . . 115.6(6) ?
C12 C12' C13' . . . 123.8(7) ?
N11' C12' C13' . . . 120.5(8) ?
C12' C13' C14' . . . 119.9(8) ?
C12' C13' H13' . . . 119.6 ?
C14' C13' H13' . . . 120.5 ?
C13' C14' C141' . . . 119.8(9) ?
C13' C14' C15' . . . 117.0(9) ?
C141' C14' C15' . . . 123.2(10) ?
C14' C141' H141'a . . . 110.4 ?
C14' C141' H141'b . . . 111.9 ?
C14' C141' H141'c . . . 111.8 ?
H141'a C141' H141'b . . . 106.4 ?
H141'a C141' H141'c . . . 107.0 ?
H141'b C141' H141'c . . . 109.1 ?
C14' C15' C16' . . . 120.9(11) ?
C14' C15' H15' . . . 118.7 ?
C16' C15' H15' . . . 120.3 ?
N11' C16' C15' . . . 123.6(9) ?
N11' C16' H16' . . . 117.3 ?
C15' C16' H16' . . . 119.1 ?
Ru N21 C22 . . . 114.2(4) ?
Ru N21 C26 . . . 127.7(5) ?
C22 N21 C26 . . . 117.8(6) ?
N21 C22 C23 . . . 124.0(7) ?
N21 C22 C22' . . . 116.5(6) ?
C23 C22 C22' . . . 119.5(7) ?
C22 C23 C24 . . . 116.8(8) ?
C22 C23 C27 . . . 118.8(7) ?
C24 C23 C27 . . . 124.4(6) ?
C23 C24 C241 . . . 120.7(8) ?
C23 C24 C25 . . . 117.5(7) ?
C241 C24 C25 . . . 121.7(7) ?
C24 C241 H241a . . . 110.3 ?
C24 C241 H241b . . . 110.2 ?
C24 C241 H241c . . . 109.7 ?
H241a C241 H241b . . . 108.9 ?
H241a C241 H241c . . . 109.1 ?
H241b C241 H241c . . . 108.6 ?
C24 C25 C26 . . . 123.1(7) ?
C24 C25 H25 . . . 118.8 ?
C26 C25 H25 . . . 118.1 ?
N21 C26 C25 . . . 120.6(8) ?
N21 C26 H26 . . . 119.5 ?
C25 C26 H26 . . . 119.8 ?
C23 C27 C27' . . . 121.5(7) ?
C23 C27 H27 . . . 118.9 ?
C27' C27 H27 . . . 119.6 ?
Ru N21' C22' . . . 115.1(5) ?
Ru N21' C26' . . . 127.9(5) ?
C22' N21' C26' . . . 117.0(7) ?
C22 C22' N21' . . . 115.7(7) ?
C22 C22' C23' . . . 120.8(6) ?
N21' C22' C23' . . . 123.5(6) ?
C22' C23' C24' . . . 118.0(6) ?
C22' C23' C27' . . . 117.5(7) ?
C24' C23' C27' . . . 124.5(8) ?
C23' C24' C241' . . . 121.8(6) ?
C23' C24' C25' . . . 117.9(8) ?
C241' C24' C25' . . . 120.3(7) ?
C24' C241' H241'a . . . 108.5 ?
C24' C241' H241'b . . . 108.2 ?
C24' C241' H241'c . . . 110.4 ?
H241'a C241' H241'b . . . 109.4 ?
H241'a C241' H241'c . . . 111.4 ?
H241'b C241' H241'c . . . 108.9 ?
C24' C25' C26' . . . 120.5(7) ?
C24' C25' H25' . . . 119.3 ?
C26' C25' H25' . . . 120.1 ?
N21' C26' C25' . . . 123.0(6) ?
N21' C26' H26' . . . 118.5 ?
C25' C26' H26' . . . 118.5 ?
C27 C27' C23' . . . 121.9(8) ?
C27 C27' H27' . . . 119.5 ?
C23' C27' H27' . . . 118.7 ?
O1 Cl2 O2 . . . 116.9(11) ?
O1 Cl2 O3 . . . 117.0(10) ?
O1 Cl2 O4 . . . 99.7(14) ?
O1 Cl2 O2' . . . 103(2) ?
O1 Cl2 O3' . . . 97.0(17) ?
O1 Cl2 O4' . . . 108(2) ?
O2 Cl2 O3 . . . 107.9(13) ?
O2 Cl2 O4 . . . 105.2(17) ?
O3 Cl2 O4 . . . 109(2) ?
O2' Cl2 O3' . . . 141(3) ?
O2' Cl2 O4' . . . 96(3) ?
O3' Cl2 O4' . . . 110(3) ?
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 Cl1 . . 2.335(5) ?
Ru C0 . . 1.95(2) ?
Ru Cl1' . . 2.285(13) ?
Ru C0' . . 1.86(8) ?
Ru N11 . . 2.080(7) ?
Ru N11' . . 2.079(6) ?
Ru N21 . . 2.107(5) ?
Ru N21' . . 2.075(7) ?
C0 O0 . . 1.05(2) ?
C0' O0' . . 1.16(8) ?
N11 C12 . . 1.364(9) ?
N11 C16 . . 1.308(13) ?
C12 C13 . . 1.403(12) ?
C12 C12' . . 1.442(13) ?
C13 C14 . . 1.404(16) ?
C13 H13 . . .980 ?
C14 C141 . . 1.506(17) ?
C14 C15 . . 1.360(13) ?
C141 H141a . . .964 ?
C141 H141b . . .941 ?
C141 H141c . . .958 ?
C15 C16 . . 1.381(14) ?
C15 H15 . . .968 ?
C16 H16 . . .984 ?
N11' C12' . . 1.366(10) ?
N11' C16' . . 1.315(14) ?
C12' C13' . . 1.387(11) ?
C13' C14' . . 1.412(15) ?
C13' H13' . . .971 ?
C14' C141' . . 1.504(14) ?
C14' C15' . . 1.350(15) ?
C141' H141'a . . .981 ?
C141' H141'b . . .956 ?
C141' H141'c . . .948 ?
C15' C16' . . 1.364(14) ?
C15' H15' . . .963 ?
C16' H16' . . .969 ?
N21 C22 . . 1.343(10) ?
N21 C26 . . 1.342(10) ?
C22 C23 . . 1.402(9) ?
C22 C22' . . 1.448(10) ?
C23 C24 . . 1.426(11) ?
C23 C27 . . 1.425(13) ?
C24 C241 . . 1.506(11) ?
C24 C25 . . 1.335(13) ?
C241 H241a . . .949 ?
C241 H241b . . .958 ?
C241 H241c . . .952 ?
C25 C26 . . 1.389(10) ?
C25 H25 . . .969 ?
C26 H26 . . .961 ?
C27 C27' . . 1.363(12) ?
C27 H27 . . .973 ?
N21' C22' . . 1.362(8) ?
N21' C26' . . 1.335(9) ?
C22' C23' . . 1.409(11) ?
C23' C24' . . 1.410(10) ?
C23' C27' . . 1.429(10) ?
C24' C241' . . 1.498(13) ?
C24' C25' . . 1.374(10) ?
C241' H241'a . . .944 ?
C241' H241'b . . .956 ?
C241' H241'c . . .953 ?
C25' C26' . . 1.400(13) ?
C25' H25' . . .964 ?
C26' H26' . . .974 ?
C27' H27' . . .984 ?
Cl2 O1 . . 1.385(10) ?
Cl2 O2 . . 1.412(17) ?
Cl2 O3 . . 1.32(3) ?
Cl2 O4 . . 1.36(3) ?
Cl2 O2' . . 1.34(4) ?
Cl2 O3' . . 1.40(4) ?
Cl2 O4' . . 1.34(5) ?
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
? ? ? ? ? ? ? ? ? ?
