#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051714.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_7051714
loop_
_publ_author_name
'Ababei, Rodica'
'Li, Yang-Guang'
'Roubeau, Olivier'
'Kalisz, Marguerite'
'Bréfuel, Nicolas'
'Coulon, Claude'
'Harté, Etienne'
'Liu, Xueting'
'Mathonière, Corine'
'Clérac, Rodolphe'
_publ_section_title
;
 Bimetallic cyanido-bridged magnetic materials derived from
 manganese(iii) Schiff-base complexes and
 pentacyanidonitrosylferrate(ii) precursor
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1237
_journal_paper_doi               10.1039/b903399h
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety
'C85 H88 Fe Mn4 N14 O9, 2(C H4 O), 2(Cl O4), H2 O'
_chemical_formula_sum            'C87 H98 Cl2 Fe Mn4 N14 O20'
_chemical_formula_weight         2006.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5154(8)
_cell_length_b                   18.5154(8)
_cell_length_c                   27.4984(13)
_cell_measurement_reflns_used    4473
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.34
_cell_volume                     9427.0(7)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26410
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs 2007/4'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1403P)²+28.2057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                3724
_reflns_number_total             4752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903399h.txt
_cod_data_source_block           rod1
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7051714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
Fe1 Fe 0.0000 0.0000 0.23546(4) 0.0329(3) Uani 1 4 d S . .
Mn1 Mn 0.18451(3) 0.21060(3) 0.21408(2) 0.0338(3) Uani 1 1 d . . .
O1 O 0.0000 0.0000 0.3377(3) 0.062(2) Uani 1 4 d S . .
O2 O 0.20516(17) 0.20428(16) 0.28154(10) 0.0359(7) Uani 1 1 d . . .
O3 O 0.13227(17) 0.29655(17) 0.22084(12) 0.0411(7) Uani 1 1 d . . .
N1 N 0.0853(2) 0.1419(2) 0.22234(13) 0.0380(8) Uani 1 1 d . . .
N2 N 0.0000 0.0000 0.1237(3) 0.060(2) Uani 1 4 d S . .
N3 N 0.0000 0.0000 0.2959(3) 0.0409(17) Uani 1 4 d S . .
N4 N 0.24001(19) 0.12094(19) 0.20126(13) 0.0355(8) Uani 1 1 d . . .
N5 N 0.18958(19) 0.21760(19) 0.14258(13) 0.0360(8) Uani 1 1 d . . .
C1 C 0.0519(2) 0.0899(2) 0.22850(15) 0.0345(9) Uani 1 1 d . . .
C2 C 0.0000 0.0000 0.1645(4) 0.044(2) Uani 1 4 d S . .
C3 C 0.2018(2) 0.1407(2) 0.30521(16) 0.0360(9) Uani 1 1 d . . .
C4 C 0.1780(2) 0.1400(3) 0.35386(16) 0.0404(10) Uani 1 1 d . . .
H4A H 0.1622 0.1834 0.3689 0.048 Uiso 1 1 calc R . .
C5 C 0.1776(3) 0.0760(3) 0.37973(17) 0.0487(12) Uani 1 1 d . . .
H5A H 0.1616 0.0761 0.4126 0.058 Uiso 1 1 calc R . .
C6 C 0.2002(3) 0.0111(3) 0.35862(19) 0.0510(13) Uani 1 1 d . . .
H6A H 0.1999 -0.0324 0.3770 0.061 Uiso 1 1 calc R . .
C7 C 0.2230(3) 0.0110(2) 0.31099(18) 0.0427(10) Uani 1 1 d . . .
H7A H 0.2390 -0.0328 0.2966 0.051 Uiso 1 1 calc R . .
C8 C 0.2227(2) 0.0750(2) 0.28342(15) 0.0360(9) Uani 1 1 d . . .
C9 C 0.2472(2) 0.0704(2) 0.23324(16) 0.0375(9) Uani 1 1 d . . .
H9A H 0.2702 0.0270 0.2233 0.045 Uiso 1 1 calc R . .
C10 C 0.2717(3) 0.1144(2) 0.15091(16) 0.0402(10) Uani 1 1 d . . .
C11 C 0.2854(3) 0.0356(3) 0.13645(19) 0.0534(13) Uani 1 1 d . . .
H11A H 0.3211 0.0143 0.1585 0.080 Uiso 1 1 calc R . .
H11B H 0.3037 0.0338 0.1030 0.080 Uiso 1 1 calc R . .
H11C H 0.2401 0.0084 0.1386 0.080 Uiso 1 1 calc R . .
C12 C 0.3431(3) 0.1550(3) 0.15220(18) 0.0480(11) Uani 1 1 d . . .
H12A H 0.3767 0.1300 0.1741 0.072 Uiso 1 1 calc R . .
H12B H 0.3350 0.2042 0.1640 0.072 Uiso 1 1 calc R . .
H12C H 0.3637 0.1567 0.1194 0.072 Uiso 1 1 calc R . .
C13 C 0.2148(3) 0.1504(2) 0.11649(16) 0.0409(10) Uani 1 1 d . . .
C14 C 0.2471(3) 0.1682(3) 0.06666(18) 0.0535(13) Uani 1 1 d . . .
H14A H 0.2102 0.1909 0.0462 0.080 Uiso 1 1 calc R . .
H14B H 0.2640 0.1236 0.0511 0.080 Uiso 1 1 calc R . .
H14C H 0.2879 0.2014 0.0708 0.080 Uiso 1 1 calc R . .
C15 C 0.1478(3) 0.1022(3) 0.11001(18) 0.0514(12) Uani 1 1 d . . .
H15A H 0.1132 0.1263 0.0885 0.077 Uiso 1 1 calc R . .
H15B H 0.1253 0.0937 0.1418 0.077 Uiso 1 1 calc R . .
H15C H 0.1623 0.0559 0.0957 0.077 Uiso 1 1 calc R . .
C16 C 0.1697(2) 0.2740(2) 0.11838(17) 0.0399(10) Uani 1 1 d . . .
H16A H 0.1753 0.2724 0.0841 0.048 Uiso 1 1 calc R . .
C17 C 0.1398(2) 0.3391(2) 0.13864(17) 0.0403(10) Uani 1 1 d . . .
C18 C 0.1258(3) 0.3966(3) 0.1061(2) 0.0507(12) Uani 1 1 d . . .
H18A H 0.1362 0.3908 0.0726 0.061 Uiso 1 1 calc R . .
C19 C 0.0972(3) 0.4611(3) 0.1225(2) 0.0570(14) Uani 1 1 d . . .
H19A H 0.0881 0.4994 0.1003 0.068 Uiso 1 1 calc R . .
C20 C 0.0823(3) 0.4694(3) 0.1710(2) 0.0519(13) Uani 1 1 d . . .
H20A H 0.0640 0.5143 0.1824 0.062 Uiso 1 1 calc R . .
C21 C 0.0931(2) 0.4140(2) 0.20371(19) 0.0437(10) Uani 1 1 d . . .
H21A H 0.0804 0.4203 0.2369 0.052 Uiso 1 1 calc R . .
C22 C 0.1230(2) 0.3477(2) 0.18789(17) 0.0362(9) Uani 1 1 d . . .
Cl1 Cl 0.5586(3) -0.2360(3) 0.5000 0.0822(13) Uani 0.50 2 d SPDU . 1
O4 O 0.6244(7) -0.2050(7) 0.5000 0.084(3) Uani 0.50 2 d SPDU . 1
O5 O 0.5506(10) -0.2775(11) 0.4585(5) 0.085(4) Uani 0.25 1 d PDU . 1
O6 O 0.5052(9) -0.1827(10) 0.5000 0.124(5) Uani 0.50 2 d SPDU . 1
Cl2 Cl 0.2431(4) -0.0625(3) 0.5000 0.0889(15) Uani 0.50 2 d SPDU . 2
O7 O 0.2273(15) 0.0127(7) 0.5000 0.100(3) Uani 0.25 2 d SPDU . 2
O9 O 0.2033(10) -0.1063(10) 0.5336(7) 0.100(3) Uani 0.25 1 d PDU . 2
O10 O 0.3196(8) -0.0769(13) 0.5000 0.099(3) Uani 0.25 2 d SPDU . 2
O8 O 0.2382(10) -0.1038(10) 0.5441(6) 0.097(3) Uani 0.25 1 d PDU . 2
O11 O 0.1807(10) -0.0138(11) 0.5000 0.098(3) Uani 0.25 2 d SPDU . 2
O12 O 0.3061(11) -0.0155(12) 0.5000 0.100(3) Uani 0.25 2 d SPDU . 2
O1S O 0.4658(8) -0.1014(8) 0.5000 0.083(4) Uani 0.50 2 d SPU A 2
C1S C 0.4497(17) -0.0268(17) 0.5000 0.120(9) Uani 0.50 2 d SPU A 2
O2S O 0.5430(15) -0.3653(12) 0.5000 0.149(8) Uani 0.50 2 d SPU . 2
C2S C 0.5198(18) -0.4361(14) 0.5290(9) 0.077(7) Uani 0.25 1 d PU . 2
O1W O 0.1608(6) -0.2676(7) 0.5000 0.142(4) Uani 1 2 d SU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 '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'
Mn Mn 0.2237 0.8587 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2064 0.9930 '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
N3 Fe1 C1 95.69(13) . 2 ?
N3 Fe1 C1 95.69(13) . . ?
C1 Fe1 C1 168.6(3) 2 . ?
N3 Fe1 C1 95.69(13) . 3 ?
C1 Fe1 C1 89.44(3) 2 3 ?
C1 Fe1 C1 89.44(3) . 3 ?
N3 Fe1 C1 95.69(13) . 4 ?
C1 Fe1 C1 89.44(3) 2 4 ?
C1 Fe1 C1 89.44(3) . 4 ?
C1 Fe1 C1 168.6(3) 3 4 ?
N3 Fe1 C2 180.000(1) . . ?
C1 Fe1 C2 84.31(13) 2 . ?
C1 Fe1 C2 84.31(13) . . ?
C1 Fe1 C2 84.31(13) 3 . ?
C1 Fe1 C2 84.31(13) 4 . ?
O3 Mn1 O2 93.41(14) . . ?
O3 Mn1 N5 93.88(14) . . ?
O2 Mn1 N5 165.65(15) . . ?
O3 Mn1 N4 175.44(14) . . ?
O2 Mn1 N4 91.02(14) . . ?
N5 Mn1 N4 81.56(15) . . ?
O3 Mn1 N1 92.78(14) . . ?
O2 Mn1 N1 91.78(13) . . ?
N5 Mn1 N1 100.18(14) . . ?
N4 Mn1 N1 88.16(14) . . ?
C3 O2 Mn1 121.1(3) . . ?
C22 O3 Mn1 127.4(3) . . ?
C1 N1 Mn1 157.4(3) . . ?
O1 N3 Fe1 180.000(1) . . ?
C9 N4 C10 121.8(4) . . ?
C9 N4 Mn1 122.6(3) . . ?
C10 N4 Mn1 115.6(3) . . ?
C16 N5 C13 120.6(4) . . ?
C16 N5 Mn1 123.6(3) . . ?
C13 N5 Mn1 115.7(3) . . ?
N1 C1 Fe1 176.2(4) . . ?
N2 C2 Fe1 180.0 . . ?
O2 C3 C4 118.9(4) . . ?
O2 C3 C8 122.4(4) . . ?
C4 C3 C8 118.7(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C6 C7 C8 120.7(5) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C7 C8 C3 119.9(4) . . ?
C7 C8 C9 117.4(4) . . ?
C3 C8 C9 122.6(4) . . ?
N4 C9 C8 124.9(4) . . ?
N4 C9 H9A 117.6 . . ?
C8 C9 H9A 117.6 . . ?
N4 C10 C12 106.1(4) . . ?
N4 C10 C11 112.2(4) . . ?
C12 C10 C11 109.4(4) . . ?
N4 C10 C13 105.0(3) . . ?
C12 C10 C13 112.9(4) . . ?
C11 C10 C13 111.1(4) . . ?
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 . . ?
N5 C13 C14 111.7(4) . . ?
N5 C13 C15 106.5(4) . . ?
C14 C13 C15 109.7(4) . . ?
N5 C13 C10 105.7(3) . . ?
C14 C13 C10 111.7(4) . . ?
C15 C13 C10 111.4(4) . . ?
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 . . ?
N5 C16 C17 126.0(4) . . ?
N5 C16 H16A 117.0 . . ?
C17 C16 H16A 117.0 . . ?
C22 C17 C18 119.1(4) . . ?
C22 C17 C16 123.7(4) . . ?
C18 C17 C16 117.2(4) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C18 119.3(5) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C19 C20 C21 121.5(5) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
O3 C22 C17 123.7(4) . . ?
O3 C22 C21 117.5(4) . . ?
C17 C22 C21 118.8(4) . . ?
O4 Cl1 O5 109.5(8) . 10_556 ?
O4 Cl1 O5 109.5(8) . . ?
O5 Cl1 O5 111.2(17) 10_556 . ?
O4 Cl1 O6 109.8(12) . . ?
O5 Cl1 O6 108.4(10) 10_556 . ?
O5 Cl1 O6 108.4(10) . . ?
O7 Cl2 O9 116.6(9) . 10_556 ?
O7 Cl2 O9 116.6(9) . . ?
O7 Cl2 O8 120.5(9) . . ?
O9 Cl2 O8 102.1(12) 10_556 . ?
O7 Cl2 O8 120.5(9) . 10_556 ?
O9 Cl2 O8 102.1(12) . 10_556 ?
O7 Cl2 O10 112.5(10) . . ?
O9 Cl2 O10 113.7(8) 10_556 . ?
O9 Cl2 O10 113.7(8) . . ?
O8 Cl2 O10 88.0(9) . . ?
O8 Cl2 O10 88.0(9) 10_556 . ?
O9 Cl2 O12 138.7(10) 10_556 . ?
O9 Cl2 O12 138.7(10) . . ?
O8 Cl2 O12 111.7(8) . . ?
O8 Cl2 O12 111.7(8) 10_556 . ?
O10 Cl2 O12 47.4(12) . . ?
O9 Cl2 O11 86.7(11) 10_556 . ?
O9 Cl2 O11 86.7(11) . . ?
O8 Cl2 O11 106.0(8) . . ?
O8 Cl2 O11 106.0(8) 10_556 . ?
O10 Cl2 O11 152.6(13) . . ?
O12 Cl2 O11 105.3(9) . . ?
O11 O7 O12 130.7(10) . . ?
O10 O12 O7 122.1(9) . . ?
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
Fe1 N3 1.662(8) . ?
Fe1 C1 1.931(4) 2 ?
Fe1 C1 1.931(4) . ?
Fe1 C1 1.931(4) 3 ?
Fe1 C1 1.931(4) 4 ?
Fe1 C2 1.952(10) . ?
Mn1 O3 1.872(3) . ?
Mn1 O2 1.898(3) . ?
Mn1 N5 1.973(4) . ?
Mn1 N4 1.984(4) . ?
Mn1 N1 2.246(4) . ?
O1 N3 1.149(10) . ?
O2 C3 1.346(5) . ?
O3 C22 1.321(5) . ?
N1 C1 1.157(6) . ?
N2 C2 1.123(13) . ?
N4 C9 1.291(6) . ?
N4 C10 1.508(5) . ?
N5 C16 1.293(6) . ?
N5 C13 1.510(5) . ?
C3 C4 1.408(6) . ?
C3 C8 1.411(6) . ?
C4 C5 1.381(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.376(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.408(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.455(6) . ?
C9 H9A 0.9500 . ?
C10 C12 1.521(7) . ?
C10 C11 1.533(6) . ?
C10 C13 1.566(6) . ?
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 1.531(6) . ?
C13 C15 1.538(7) . ?
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 1.439(6) . ?
C16 H16A 0.9500 . ?
C17 C22 1.398(6) . ?
C17 C18 1.413(6) . ?
C18 C19 1.382(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.372(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.378(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.416(6) . ?
C21 H21A 0.9500 . ?
Cl1 O4 1.346(12) . ?
Cl1 O5 1.384(12) 10_556 ?
Cl1 O5 1.384(12) . ?
Cl1 O6 1.397(12) . ?
Cl2 O7 1.424(12) . ?
Cl2 O9 1.433(11) 10_556 ?
Cl2 O9 1.433(11) . ?
Cl2 O8 1.435(11) . ?
Cl2 O8 1.436(11) 10_556 ?
Cl2 O10 1.440(12) . ?
Cl2 O12 1.455(12) . ?
Cl2 O11 1.466(12) . ?
O7 O11 0.99(3) . ?
O7 O12 1.55(3) . ?
O9 O8 0.71(3) . ?
O10 O12 1.16(3) . ?
O1S C1S 1.41(3) . ?
O2S C2S 1.59(3) . ?
O2S C2S 1.59(3) 10_556 ?
