#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:39:37 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/09/7040934.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_7040934
loop_
_publ_author_name
'Roemer, Max'
'Skelton, Brian W.'
'Piggott, Matthew J.'
'Koutsantonis, George A.'
_publ_section_title
;
 1,1'-Diacetyloctamethylferrocene: an overlooked and overdue synthon
 leading to the facile synthesis of an octamethylferrocenophane.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18817
_journal_page_last               18821
_journal_paper_doi               10.1039/c6dt03820d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C18 H26 Fe, Cl, H2 O'
_chemical_formula_sum            'C18 H28 Cl Fe O'
_chemical_formula_weight         351.7
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-07-27T18:23:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-08-12 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                91.012(6)
_cell_angle_beta                 102.395(6)
_cell_angle_gamma                107.446(7)
_cell_formula_units_Z            2
_cell_length_a                   8.6240(5)
_cell_length_b                   9.5939(8)
_cell_length_c                   11.1935(8)
_cell_measurement_reflns_used    4442
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.396
_cell_measurement_theta_min      2.392
_cell_volume                     859.58(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.044944
_diffrn_orient_matrix_UB_12      -0.0230463
_diffrn_orient_matrix_UB_13      -0.0383726
_diffrn_orient_matrix_UB_21      -0.0746952
_diffrn_orient_matrix_UB_22      -0.0279613
_diffrn_orient_matrix_UB_23      -0.0462336
_diffrn_orient_matrix_UB_31      0.0158356
_diffrn_orient_matrix_UB_32      0.0688455
_diffrn_orient_matrix_UB_33      -0.0251438
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12302
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        33
_diffrn_reflns_theta_max         34.569
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
       CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       plate
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.648
_exptl_crystal_size_mid          0.574
_exptl_crystal_size_min          0.197
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         6826
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0412P)²+0.1747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                5887
_reflns_number_total             6826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03820d2.cif
_cod_data_source_block           gk438
_cod_depositor_comments
'Adding full bibliography for 7040934--7040938.cif.'
_cod_database_code               7040934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
Fe1 Fe 0 0.5 0.5 0.00957(5) Uani 1 d
Fe2 Fe 0.5 0 0 0.00949(5) Uani 1 d
C11 C -0.06498(14) 0.27659(12) 0.45688(11) 0.0133(2) Uani 1 d
H11 H -0.0156 0.2129 0.5038 0.016 Uiso 1 calc
C12 C -0.20776(14) 0.31306(13) 0.47402(10) 0.01241(19) Uani 1 d
C121 C -0.30349(16) 0.25740(15) 0.56914(12) 0.0195(2) Uani 1 d
H12A H -0.4 0.1722 0.533 0.029 Uiso 1 calc
H12B H -0.3421 0.3348 0.5989 0.029 Uiso 1 calc
H12C H -0.2311 0.2287 0.6378 0.029 Uiso 1 calc
C13 C -0.23942(14) 0.41290(13) 0.38535(10) 0.0129(2) Uani 1 d
C131 C -0.37769(16) 0.47961(15) 0.36679(13) 0.0213(3) Uani 1 d
H13A H -0.4564 0.4392 0.2881 0.032 Uiso 1 calc
H13B H -0.3313 0.5862 0.3666 0.032 Uiso 1 calc
H13C H -0.4361 0.4573 0.4335 0.032 Uiso 1 calc
C14 C -0.11664(15) 0.43625(12) 0.31333(10) 0.0131(2) Uani 1 d
C141 C -0.10745(18) 0.53178(14) 0.20926(12) 0.0206(2) Uani 1 d
H14A H -0.0021 0.5441 0.1846 0.031 Uiso 1 calc
H14B H -0.1129 0.6279 0.2354 0.031 Uiso 1 calc
H14C H -0.2014 0.486 0.1396 0.031 Uiso 1 calc
C15 C -0.00833(14) 0.35145(13) 0.35757(11) 0.0135(2) Uani 1 d
C151 C 0.13610(17) 0.33827(15) 0.30986(13) 0.0209(2) Uani 1 d
H15A H 0.0987 0.2521 0.2503 0.031 Uiso 1 calc
H15B H 0.223 0.3275 0.3782 0.031 Uiso 1 calc
H15C H 0.1813 0.4265 0.2698 0.031 Uiso 1 calc
C21 C 0.68229(14) 0.12298(13) 0.14727(11) 0.0137(2) Uani 1 d
H21 H 0.7597 0.0869 0.2012 0.016 Uiso 1 calc
C22 C 0.70584(14) 0.18580(13) 0.03527(11) 0.0138(2) Uani 1 d
C221 C 0.85858(16) 0.20924(16) -0.01462(14) 0.0239(3) Uani 1 d
H22A H 0.8261 0.1951 -0.1045 0.036 Uiso 1 calc
H22B H 0.9159 0.1387 0.0168 0.036 Uiso 1 calc
H22C H 0.9337 0.3092 0.0112 0.036 Uiso 1 calc
C23 C 0.55844(15) 0.22427(13) -0.01765(11) 0.0139(2) Uani 1 d
C231 C 0.5263(2) 0.29505(15) -0.13436(13) 0.0244(3) Uani 1 d
H23A H 0.56 0.4016 -0.1162 0.037 Uiso 1 calc
H23B H 0.407 0.2584 -0.174 0.037 Uiso 1 calc
H23C H 0.5909 0.2715 -0.1895 0.037 Uiso 1 calc
C24 C 0.44629(14) 0.18521(13) 0.06304(11) 0.0134(2) Uani 1 d
C241 C 0.27795(16) 0.20536(16) 0.04343(13) 0.0209(2) Uani 1 d
H24A H 0.2118 0.1401 0.0931 0.031 Uiso 1 calc
H24B H 0.2211 0.1818 -0.0436 0.031 Uiso 1 calc
H24C H 0.2903 0.3074 0.0679 0.031 Uiso 1 calc
C25 C 0.52334(14) 0.12327(13) 0.16491(10) 0.01255(19) Uani 1 d
C251 C 0.45049(17) 0.06749(15) 0.27093(12) 0.0196(2) Uani 1 d
H25A H 0.513 0.0068 0.3155 0.029 Uiso 1 calc
H25B H 0.3333 0.0085 0.2407 0.029 Uiso 1 calc
H25C H 0.4574 0.1506 0.3262 0.029 Uiso 1 calc
Cl1 Cl 0.02289(4) 0.06497(4) 0.72150(3) 0.02049(7) Uani 1 d
O1 O 0.26236(14) 0.10323(13) 0.52830(12) 0.0298(2) Uani 1 d
H1B H 0.198(3) 0.062(2) 0.4633(17) 0.052(7) Uiso 1 d
H1A H 0.199(3) 0.085(3) 0.575(2) 0.059(8) Uiso 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.08
1 0 0 0.1169
0 1 -1 0.3031
0 -1 1 0.298
0 -1 -1 0.2269
0 1 1 0.2332
0 0 1 0.2666
0 0 -1 0.3304
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 Fe1 C11 180 . 2_566
C11 Fe1 C12 40.19(5) . .
C11 Fe1 C12 139.81(5) 2_566 .
C11 Fe1 C12 139.82(5) . 2_566
C11 Fe1 C12 40.18(5) 2_566 2_566
C12 Fe1 C12 180 . 2_566
C11 Fe1 C15 139.84(5) . 2_566
C11 Fe1 C15 40.16(4) 2_566 2_566
C12 Fe1 C15 112.48(5) . 2_566
C12 Fe1 C15 67.52(5) 2_566 2_566
C11 Fe1 C15 40.16(5) . .
C11 Fe1 C15 139.84(5) 2_566 .
C12 Fe1 C15 67.52(5) . .
C12 Fe1 C15 112.48(5) 2_566 .
C15 Fe1 C15 180 2_566 .
C11 Fe1 C13 67.24(5) . .
C11 Fe1 C13 112.76(5) 2_566 .
C12 Fe1 C13 40.06(4) . .
C12 Fe1 C13 139.94(4) 2_566 .
C15 Fe1 C13 112.81(5) 2_566 .
C15 Fe1 C13 67.19(5) . .
C11 Fe1 C13 112.76(5) . 2_566
C11 Fe1 C13 67.24(5) 2_566 2_566
C12 Fe1 C13 139.94(4) . 2_566
C12 Fe1 C13 40.06(4) 2_566 2_566
C15 Fe1 C13 67.19(5) 2_566 2_566
C15 Fe1 C13 112.81(5) . 2_566
C13 Fe1 C13 180 . 2_566
C11 Fe1 C14 112.91(4) . 2_566
C11 Fe1 C14 67.09(4) 2_566 2_566
C12 Fe1 C14 112.81(4) . 2_566
C12 Fe1 C14 67.19(4) 2_566 2_566
C15 Fe1 C14 39.87(5) 2_566 2_566
C15 Fe1 C14 140.13(5) . 2_566
C13 Fe1 C14 140.15(5) . 2_566
C13 Fe1 C14 39.85(5) 2_566 2_566
C11 Fe1 C14 67.09(4) . .
C11 Fe1 C14 112.91(4) 2_566 .
C12 Fe1 C14 67.19(4) . .
C12 Fe1 C14 112.81(4) 2_566 .
C15 Fe1 C14 140.13(5) 2_566 .
C15 Fe1 C14 39.87(5) . .
C13 Fe1 C14 39.85(5) . .
C13 Fe1 C14 140.15(5) 2_566 .
C14 Fe1 C14 180.00(7) 2_566 .
C22 Fe2 C22 180.00(5) 2_655 .
C22 Fe2 C21 139.60(5) 2_655 .
C22 Fe2 C21 40.40(5) . .
C22 Fe2 C21 40.40(5) 2_655 2_655
C22 Fe2 C21 139.60(5) . 2_655
C21 Fe2 C21 180 . 2_655
C22 Fe2 C23 139.40(5) 2_655 .
C22 Fe2 C23 40.60(5) . .
C21 Fe2 C23 67.59(5) . .
C21 Fe2 C23 112.41(5) 2_655 .
C22 Fe2 C23 40.60(5) 2_655 2_655
C22 Fe2 C23 139.40(5) . 2_655
C21 Fe2 C23 112.41(5) . 2_655
C21 Fe2 C23 67.59(5) 2_655 2_655
C23 Fe2 C23 180 . 2_655
C22 Fe2 C24 67.60(5) 2_655 2_655
C22 Fe2 C24 112.40(5) . 2_655
C21 Fe2 C24 113.12(5) . 2_655
C21 Fe2 C24 66.88(5) 2_655 2_655
C23 Fe2 C24 139.96(5) . 2_655
C23 Fe2 C24 40.04(5) 2_655 2_655
C22 Fe2 C24 112.40(5) 2_655 .
C22 Fe2 C24 67.60(5) . .
C21 Fe2 C24 66.88(5) . .
C21 Fe2 C24 113.12(5) 2_655 .
C23 Fe2 C24 40.04(5) . .
C23 Fe2 C24 139.96(5) 2_655 .
C24 Fe2 C24 180.00(6) 2_655 .
C22 Fe2 C25 67.49(5) 2_655 2_655
C22 Fe2 C25 112.51(5) . 2_655
C21 Fe2 C25 140.13(4) . 2_655
C21 Fe2 C25 39.87(4) 2_655 2_655
C23 Fe2 C25 112.96(5) . 2_655
C23 Fe2 C25 67.04(5) 2_655 2_655
C24 Fe2 C25 39.42(4) 2_655 2_655
C24 Fe2 C25 140.58(4) . 2_655
C22 Fe2 C25 112.51(5) 2_655 .
C22 Fe2 C25 67.49(5) . .
C21 Fe2 C25 39.87(4) . .
C21 Fe2 C25 140.13(4) 2_655 .
C23 Fe2 C25 67.04(5) . .
C23 Fe2 C25 112.96(5) 2_655 .
C24 Fe2 C25 140.58(4) 2_655 .
C24 Fe2 C25 39.42(4) . .
C25 Fe2 C25 180 2_655 .
C12 C11 C15 108.88(10) . .
C12 C11 Fe1 70.58(7) . .
C15 C11 Fe1 71.00(6) . .
C12 C11 H11 125.6 . .
C15 C11 H11 125.6 . .
Fe1 C11 H11 124.5 . .
C11 C12 C13 107.53(10) . .
C11 C12 C121 125.39(11) . .
C13 C12 C121 127.07(11) . .
C11 C12 Fe1 69.23(6) . .
C13 C12 Fe1 70.47(6) . .
C121 C12 Fe1 124.98(8) . .
C12 C121 H12A 109.5 . .
C12 C121 H12B 109.5 . .
H12A C121 H12B 109.5 . .
C12 C121 H12C 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C12 C13 C14 108.06(10) . .
C12 C13 C131 127.03(11) . .
C14 C13 C131 124.90(11) . .
C12 C13 Fe1 69.47(6) . .
C14 C13 Fe1 70.41(6) . .
C131 C13 Fe1 126.93(9) . .
C13 C131 H13A 109.5 . .
C13 C131 H13B 109.5 . .
H13A C131 H13B 109.5 . .
C13 C131 H13C 109.5 . .
H13A C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
C15 C14 C13 108.14(10) . .
C15 C14 C141 126.88(11) . .
C13 C14 C141 124.98(11) . .
C15 C14 Fe1 69.63(7) . .
C13 C14 Fe1 69.74(6) . .
C141 C14 Fe1 126.87(8) . .
C14 C141 H14A 109.5 . .
C14 C141 H14B 109.5 . .
H14A C141 H14B 109.5 . .
C14 C141 H14C 109.5 . .
H14A C141 H14C 109.5 . .
H14B C141 H14C 109.5 . .
C11 C15 C14 107.40(10) . .
C11 C15 C151 124.85(11) . .
C14 C15 C151 127.75(11) . .
C11 C15 Fe1 68.84(7) . .
C14 C15 Fe1 70.50(7) . .
C151 C15 Fe1 126.77(9) . .
C15 C151 H15A 109.5 . .
C15 C151 H15B 109.5 . .
H15A C151 H15B 109.5 . .
C15 C151 H15C 109.5 . .
H15A C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
C25 C21 C22 108.79(10) . .
C25 C21 Fe2 71.69(6) . .
C22 C21 Fe2 69.56(7) . .
C25 C21 H21 125.6 . .
C22 C21 H21 125.6 . .
Fe2 C21 H21 124.7 . .
C21 C22 C23 107.35(10) . .
C21 C22 C221 125.51(11) . .
C23 C22 C221 127.13(11) . .
C21 C22 Fe2 70.04(6) . .
C23 C22 Fe2 70.32(6) . .
C221 C22 Fe2 125.91(9) . .
C22 C221 H22A 109.5 . .
C22 C221 H22B 109.5 . .
H22A C221 H22B 109.5 . .
C22 C221 H22C 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C24 C23 C22 107.88(10) . .
C24 C23 C231 125.23(11) . .
C22 C23 C231 126.88(11) . .
C24 C23 Fe2 71.14(7) . .
C22 C23 Fe2 69.08(6) . .
C231 C23 Fe2 126.22(9) . .
C23 C231 H23A 109.5 . .
C23 C231 H23B 109.5 . .
H23A C231 H23B 109.5 . .
C23 C231 H23C 109.5 . .
H23A C231 H23C 109.5 . .
H23B C231 H23C 109.5 . .
C25 C24 C23 108.15(10) . .
C25 C24 C241 125.89(11) . .
C23 C24 C241 125.96(11) . .
C25 C24 Fe2 70.36(7) . .
C23 C24 Fe2 68.82(6) . .
C241 C24 Fe2 126.27(9) . .
C24 C241 H24A 109.5 . .
C24 C241 H24B 109.5 . .
H24A C241 H24B 109.5 . .
C24 C241 H24C 109.5 . .
H24A C241 H24C 109.5 . .
H24B C241 H24C 109.5 . .
C24 C25 C21 107.84(10) . .
C24 C25 C251 126.18(11) . .
C21 C25 C251 125.98(11) . .
C24 C25 Fe2 70.22(7) . .
C21 C25 Fe2 68.45(7) . .
C251 C25 Fe2 126.48(8) . .
C25 C251 H25A 109.5 . .
C25 C251 H25B 109.5 . .
H25A C251 H25B 109.5 . .
C25 C251 H25C 109.5 . .
H25A C251 H25C 109.5 . .
H25B C251 H25C 109.5 . .
H1B O1 H1A 101(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C11 2.0660(11) .
Fe1 C11 2.0660(12) 2_566
Fe1 C12 2.0839(11) .
Fe1 C12 2.0839(11) 2_566
Fe1 C15 2.0946(12) 2_566
Fe1 C15 2.0946(12) .
Fe1 C13 2.0972(11) .
Fe1 C13 2.0973(11) 2_566
Fe1 C14 2.1061(11) 2_566
Fe1 C14 2.1061(11) .
Fe2 C22 2.0643(11) 2_655
Fe2 C22 2.0643(11) .
Fe2 C21 2.0706(12) .
Fe2 C21 2.0706(12) 2_655
Fe2 C23 2.0808(12) .
Fe2 C23 2.0809(12) 2_655
Fe2 C24 2.1117(12) 2_655
Fe2 C24 2.1117(12) .
Fe2 C25 2.1136(11) 2_655
Fe2 C25 2.1136(11) .
C11 C12 1.4257(16) .
C11 C15 1.4288(16) .
C11 H11 0.95 .
C12 C13 1.4321(16) .
C12 C121 1.4944(16) .
C121 H12A 0.98 .
C121 H12B 0.98 .
C121 H12C 0.98 .
C13 C14 1.4325(17) .
C13 C131 1.4936(17) .
C131 H13A 0.98 .
C131 H13B 0.98 .
C131 H13C 0.98 .
C14 C15 1.4321(16) .
C14 C141 1.4956(16) .
C141 H14A 0.98 .
C141 H14B 0.98 .
C141 H14C 0.98 .
C15 C151 1.4933(17) .
C151 H15A 0.98 .
C151 H15B 0.98 .
C151 H15C 0.98 .
C21 C25 1.4271(16) .
C21 C22 1.4279(17) .
C21 H21 0.95 .
C22 C23 1.4383(17) .
C22 C221 1.4967(17) .
C221 H22A 0.98 .
C221 H22B 0.98 .
C221 H22C 0.98 .
C23 C24 1.4357(16) .
C23 C231 1.4943(17) .
C231 H23A 0.98 .
C231 H23B 0.98 .
C231 H23C 0.98 .
C24 C25 1.4249(16) .
C24 C241 1.4920(17) .
C241 H24A 0.98 .
C241 H24B 0.98 .
C241 H24C 0.98 .
C25 C251 1.4935(17) .
C251 H25A 0.98 .
C251 H25B 0.98 .
C251 H25C 0.98 .
O1 H1B 0.822(16) .
O1 H1A 0.817(16) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B Cl1 0.822(16) 2.495(16) 3.3138(13) 173(2) 2_556
O1 H1A Cl1 0.817(16) 2.439(17) 3.2507(13) 172(2) .
