#------------------------------------------------------------------------------
#$Date: 2016-05-06 05:01:15 +0300 (Fri, 06 May 2016) $
#$Revision: 182758 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/87/7038747.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_7038747
loop_
_publ_author_name
'Qin, Long-Fang'
'Pang, Chun-Yan'
'Han, Wang-Kang'
'Zhang, Feng-Li'
'Tian, Lei'
'Gu, Zhi-Guo'
'Ren, Xuehong'
'Li, Zaijun'
_publ_section_title
;
 Spin crossover properties of enantiomers, co-enantiomers, racemates, and
 co-racemates.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7340
_journal_page_last               7348
_journal_paper_doi               10.1039/c6dt00210b
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C48 H63 Fe N9, 2(Cl O4)'
_chemical_formula_sum            'C48 H63 Cl2 Fe N9 O8'
_chemical_formula_weight         1020.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.7151(18)
_cell_length_b                   12.7151(18)
_cell_length_c                   28.077(4)
_cell_measurement_temperature    296(2)
_cell_volume                     3931.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            2847
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.8924
_exptl_absorpt_correction_T_min  0.8735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangle
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2082
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0501
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                1866
_reflns_number_total             2082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00210b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7038747--7038756.cif.'
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7038747
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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_group
Cl2' Cl 0.3333 0.6667 0.7436(4) 0.073(3) Uiso 0.374(15) 3 d SPDU 2
O3' O 0.2277(15) 0.672(3) 0.7625(7) 0.151(8) Uiso 0.374(15) 1 d PDU 2
O4' O 0.3333 0.6667 0.6930(6) 0.154(13) Uiso 0.374(15) 3 d SPDU 2
Cl2 Cl 0.3333 0.6667 0.7663(3) 0.0732(18) Uiso 0.626(15) 3 d SPDU 1
O3 O 0.2123(7) 0.6296(11) 0.7445(4) 0.116(4) Uiso 0.626(15) 1 d PDU 1
O4 O 0.3333 0.6667 0.8153(5) 0.148(8) Uiso 0.626(15) 3 d SPDU 1
C1 C 0.2148(5) 0.2333(5) 0.82230(16) 0.0451(12) Uani 1 1 d . .
C2 C 0.2150(6) 0.1227(6) 0.8806(2) 0.0625(15) Uani 1 1 d . .
H2 H 0.1924 0.0573 0.9011 0.075 Uiso 1 1 calc R .
C3 C 0.3151(6) 0.2323(6) 0.8852(2) 0.0626(16) Uani 1 1 d . .
H3 H 0.3735 0.2550 0.9090 0.075 Uiso 1 1 calc R .
C4 C 0.4157(6) 0.4286(5) 0.8393(2) 0.0670(16) Uani 1 1 d . .
H4A H 0.3916 0.4623 0.8133 0.080 Uiso 1 1 calc R .
H4B H 0.4869 0.4253 0.8291 0.080 Uiso 1 1 calc R .
C5 C 0.4478(6) 0.5101(6) 0.8814(2) 0.0667(16) Uani 1 1 d . .
H5A H 0.4661 0.4730 0.9079 0.080 Uiso 1 1 calc R .
H5B H 0.3777 0.5169 0.8902 0.080 Uiso 1 1 calc R .
C6 C 0.5539(6) 0.6355(6) 0.8737(2) 0.0714(18) Uani 1 1 d . .
H6A H 0.5337 0.6754 0.8488 0.086 Uiso 1 1 calc R .
H6B H 0.6230 0.6291 0.8629 0.086 Uiso 1 1 calc R .
C7 C 0.5886(8) 0.7119(7) 0.9180(3) 0.088(2) Uani 1 1 d . .
H7A H 0.6569 0.7907 0.9113 0.132 Uiso 1 1 calc R .
H7B H 0.6098 0.6735 0.9426 0.132 Uiso 1 1 calc R .
H7C H 0.5213 0.7205 0.9283 0.132 Uiso 1 1 calc R .
C8 C 0.1763(5) 0.2638(5) 0.77848(17) 0.0488(12) Uani 1 1 d . .
H8 H 0.2181 0.3418 0.7658 0.059 Uiso 1 1 calc R .
C9 C 0.0396(5) 0.2028(5) 0.71274(17) 0.0494(12) Uani 1 1 d . .
H9 H 0.0333 0.1419 0.6898 0.059 Uiso 1 1 calc R .
C10 C -0.0861(5) 0.1858(5) 0.71903(17) 0.0476(12) Uani 1 1 d . .
C11 C -0.1168(6) 0.2313(5) 0.7580(2) 0.0618(16) Uani 1 1 d . .
H11 H -0.0606 0.2713 0.7822 0.074 Uiso 1 1 calc R .
C12 C -0.2339(7) 0.2165(6) 0.7608(3) 0.075(2) Uani 1 1 d . .
H12 H -0.2551 0.2461 0.7872 0.089 Uiso 1 1 calc R .
C13 C -0.3154(8) 0.1604(9) 0.7260(3) 0.093(3) Uani 1 1 d . .
H13 H -0.3920 0.1524 0.7281 0.112 Uiso 1 1 calc R .
C14 C -0.2855(7) 0.1149(8) 0.6875(2) 0.079(2) Uani 1 1 d . .
H14 H -0.3422 0.0758 0.6634 0.095 Uiso 1 1 calc R .
C15 C -0.1724(5) 0.1265(6) 0.6840(2) 0.0602(15) Uani 1 1 d . .
H15 H -0.1537 0.0941 0.6578 0.072 Uiso 1 1 calc R .
C16 C 0.1215(6) 0.3281(7) 0.6907(2) 0.0701(18) Uani 1 1 d . .
H16A H 0.1295 0.3900 0.7124 0.105 Uiso 1 1 calc R .
H16B H 0.0861 0.3348 0.6615 0.105 Uiso 1 1 calc R .
H16C H 0.2001 0.3381 0.6843 0.105 Uiso 1 1 calc R .
Fe1 Fe 0.0000 0.0000 0.79800(4) 0.0455(4) Uani 1 3 d S .
N1 N 0.3162(4) 0.3039(4) 0.84929(15) 0.0542(11) Uani 1 1 d . .
N2 N 0.1509(4) 0.1220(4) 0.84070(16) 0.0509(11) Uani 1 1 d . .
N3 N 0.0827(4) 0.1795(4) 0.75797(14) 0.0457(10) Uani 1 1 d . .
Cl1 Cl 0.6667 0.3333 0.90789(7) 0.0506(6) Uiso 1 3 d SD .
O11 O 0.5836(13) 0.2232(13) 0.9273(6) 0.086(5) Uiso 0.33 1 d PD .
O12 O 0.7920(12) 0.3459(17) 0.9059(6) 0.118(7) Uiso 0.33 1 d PD .
O13 O 0.6445(16) 0.3591(15) 0.8600(4) 0.090(5) Uiso 0.33 1 d PD .
O14 O 0.6938(15) 0.4425(14) 0.9371(5) 0.086(5) Uiso 0.33 1 d PD .
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'
Cl Cl 0.1484 0.1585 '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'
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
O4' Cl2' O3' 111.0(8) . 3_565
O4' Cl2' O3' 111.0(8) . .
O3' Cl2' O3' 107.9(9) 3_565 .
O4' Cl2' O3' 111.0(8) . 2_665
O3' Cl2' O3' 107.9(9) 3_565 2_665
O3' Cl2' O3' 107.9(9) . 2_665
O4 Cl2 O3 114.1(5) . 3_565
O4 Cl2 O3 114.1(5) . .
O3 Cl2 O3 104.5(6) 3_565 .
O4 Cl2 O3 114.1(5) . 2_665
O3 Cl2 O3 104.5(6) 3_565 2_665
O3 Cl2 O3 104.5(6) . 2_665
N2 C1 N1 110.8(4) . .
N2 C1 C8 120.3(4) . .
N1 C1 C8 128.8(5) . .
C3 C2 N2 109.5(5) . .
C3 C2 H2 125.3 . .
N2 C2 H2 125.3 . .
C2 C3 N1 108.2(5) . .
C2 C3 H3 125.9 . .
N1 C3 H3 125.9 . .
N1 C4 C5 112.7(5) . .
N1 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
N1 C4 H4B 109.1 . .
C5 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
C4 C5 C6 114.4(5) . .
C4 C5 H5A 108.7 . .
C6 C5 H5A 108.7 . .
C4 C5 H5B 108.7 . .
C6 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
C5 C6 C7 112.6(6) . .
C5 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N3 C8 C1 117.2(5) . .
N3 C8 H8 121.4 . .
C1 C8 H8 121.4 . .
N3 C9 C10 110.1(4) . .
N3 C9 C16 115.5(5) . .
C10 C9 C16 108.4(5) . .
N3 C9 H9 107.5 . .
C10 C9 H9 107.5 . .
C16 C9 H9 107.5 . .
C11 C10 C15 118.6(5) . .
C11 C10 C9 122.1(5) . .
C15 C10 C9 119.3(5) . .
C10 C11 C12 119.3(6) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 121.1(6) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 119.8(7) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C15 120.5(7) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C10 120.7(6) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
C9 C16 H16A 109.5 . .
C9 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C9 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N2 Fe1 N2 91.49(18) . 3
N2 Fe1 N2 91.49(18) . 2
N2 Fe1 N2 91.49(18) 3 2
N2 Fe1 N3 164.85(16) . 2
N2 Fe1 N3 96.67(16) 3 2
N2 Fe1 N3 75.61(15) 2 2
N2 Fe1 N3 96.67(16) . 3
N2 Fe1 N3 75.61(15) 3 3
N2 Fe1 N3 164.85(16) 2 3
N3 Fe1 N3 97.70(14) 2 3
N2 Fe1 N3 75.61(15) . .
N2 Fe1 N3 164.85(16) 3 .
N2 Fe1 N3 96.67(16) 2 .
N3 Fe1 N3 97.70(14) 2 .
N3 Fe1 N3 97.70(14) 3 .
C3 N1 C1 106.3(5) . .
C3 N1 C4 125.3(5) . .
C1 N1 C4 128.0(5) . .
C1 N2 C2 105.2(5) . .
C1 N2 Fe1 113.8(3) . .
C2 N2 Fe1 140.6(4) . .
C8 N3 C9 120.4(4) . .
C8 N3 Fe1 113.0(3) . .
C9 N3 Fe1 126.6(3) . .
O11 Cl1 O11 105.4(9) 2_655 .
O11 Cl1 O11 105.4(9) 2_655 3_665
O11 Cl1 O11 105.4(9) . 3_665
O11 Cl1 O13 127.0(11) 2_655 .
O11 Cl1 O13 117.5(10) . .
O11 Cl1 O13 92.4(9) 3_665 .
O11 Cl1 O13 117.5(10) 2_655 2_655
O11 Cl1 O13 92.4(9) . 2_655
O11 Cl1 O13 127.0(11) 3_665 2_655
O13 Cl1 O13 36.9(8) . 2_655
O11 Cl1 O13 92.4(9) 2_655 3_665
O11 Cl1 O13 127.0(11) . 3_665
O11 Cl1 O13 117.5(10) 3_665 3_665
O13 Cl1 O13 36.9(8) . 3_665
O13 Cl1 O13 36.9(8) 2_655 3_665
O11 Cl1 O14 26.0(8) 2_655 3_665
O11 Cl1 O14 79.5(9) . 3_665
O11 Cl1 O14 115.5(7) 3_665 3_665
O13 Cl1 O14 143.1(8) . 3_665
O13 Cl1 O14 116.7(10) 2_655 3_665
O13 Cl1 O14 106.3(7) 3_665 3_665
O11 Cl1 O14 115.5(7) 2_655 2_655
O11 Cl1 O14 26.0(8) . 2_655
O11 Cl1 O14 79.5(9) 3_665 2_655
O13 Cl1 O14 116.7(10) . 2_655
O13 Cl1 O14 106.3(7) 2_655 2_655
O13 Cl1 O14 143.1(8) 3_665 2_655
O14 Cl1 O14 92.8(8) 3_665 2_655
O11 Cl1 O14 79.5(9) 2_655 .
O11 Cl1 O14 115.5(7) . .
O11 Cl1 O14 26.0(8) 3_665 .
O13 Cl1 O14 106.3(7) . .
O13 Cl1 O14 143.1(8) 2_655 .
O13 Cl1 O14 116.7(10) 3_665 .
O14 Cl1 O14 92.8(8) 3_665 .
O14 Cl1 O14 92.8(8) 2_655 .
O11 Cl1 O12 110.7(9) 2_655 2_655
O11 Cl1 O12 125.8(10) . 2_655
O11 Cl1 O12 26.7(9) 3_665 2_655
O13 Cl1 O12 68.1(8) . 2_655
O13 Cl1 O12 104.7(8) 2_655 2_655
O13 Cl1 O12 90.8(11) 3_665 2_655
O14 Cl1 O12 130.7(10) 3_665 2_655
O14 Cl1 O12 100.3(9) 2_655 2_655
O14 Cl1 O12 39.7(8) . 2_655
O11 Cl1 O12 26.7(9) 2_655 .
O11 Cl1 O12 110.7(9) . .
O11 Cl1 O12 125.8(10) 3_665 .
O13 Cl1 O12 104.7(8) . .
O13 Cl1 O12 90.8(11) 2_655 .
O13 Cl1 O12 68.1(8) 3_665 .
O14 Cl1 O12 39.7(8) 3_665 .
O14 Cl1 O12 130.7(9) 2_655 .
O14 Cl1 O12 100.3(9) . .
O12 Cl1 O12 119.86(10) 2_655 .
O11 Cl1 O12 125.8(10) 2_655 3_665
O11 Cl1 O12 26.7(9) . 3_665
O11 Cl1 O12 110.7(9) 3_665 3_665
O13 Cl1 O12 90.8(11) . 3_665
O13 Cl1 O12 68.1(8) 2_655 3_665
O13 Cl1 O12 104.7(8) 3_665 3_665
O14 Cl1 O12 100.3(9) 3_665 3_665
O14 Cl1 O12 39.7(8) 2_655 3_665
O14 Cl1 O12 130.7(9) . 3_665
O12 Cl1 O12 119.87(9) 2_655 3_665
O12 Cl1 O12 119.86(9) . 3_665
O14 O11 O12 100(3) 2_655 3_665
O14 O11 Cl1 87.3(19) 2_655 .
O12 O11 Cl1 88.4(16) 3_665 .
O11 O12 O14 39.2(15) 2_655 3_665
O11 O12 Cl1 64.9(14) 2_655 .
O14 O12 Cl1 68.9(10) 3_665 .
O11 O12 O13 114.0(17) 2_655 3_665
O14 O12 O13 120.6(13) 3_665 3_665
Cl1 O12 O13 53.8(6) . 3_665
O13 O13 O13 60.003(12) 2_655 3_665
O13 O13 Cl1 71.5(4) 2_655 .
O13 O13 Cl1 71.5(4) 3_665 .
O13 O13 O12 129.1(6) 2_655 2_655
O13 O13 O12 106.5(17) 3_665 2_655
Cl1 O13 O12 58.1(6) . 2_655
O11 O14 O12 41.2(19) 3_665 2_655
O11 O14 Cl1 66.7(16) 3_665 .
O12 O14 Cl1 71.4(9) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl2' O4' 1.422(18) .
Cl2' O3' 1.474(11) 3_565
Cl2' O3' 1.474(11) .
Cl2' O3' 1.474(11) 2_665
Cl2 O4 1.378(14) .
Cl2 O3 1.495(8) 3_565
Cl2 O3 1.495(8) .
Cl2 O3 1.495(8) 2_665
C1 N2 1.334(7) .
C1 N1 1.373(7) .
C1 C8 1.447(7) .
C2 C3 1.343(8) .
C2 N2 1.384(7) .
C2 H2 0.9300 .
C3 N1 1.355(7) .
C3 H3 0.9300 .
C4 N1 1.479(7) .
C4 C5 1.488(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.502(9) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.503(9) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N3 1.273(7) .
C8 H8 0.9300 .
C9 N3 1.471(6) .
C9 C10 1.513(7) .
C9 C16 1.532(8) .
C9 H9 0.9800 .
C10 C11 1.383(8) .
C10 C15 1.383(8) .
C11 C12 1.407(9) .
C11 H11 0.9300 .
C12 C13 1.341(11) .
C12 H12 0.9300 .
C13 C14 1.367(12) .
C13 H13 0.9300 .
C14 C15 1.374(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
Fe1 N2 2.133(4) .
Fe1 N2 2.133(4) 3
Fe1 N2 2.133(4) 2
Fe1 N3 2.275(4) 2
Fe1 N3 2.275(4) 3
Fe1 N3 2.275(4) .
Cl1 O11 1.377(12) 2_655
Cl1 O11 1.377(12) .
Cl1 O11 1.377(11) 3_665
Cl1 O13 1.445(10) .
Cl1 O13 1.445(10) 2_655
Cl1 O13 1.445(10) 3_665
Cl1 O14 1.497(12) 3_665
Cl1 O14 1.497(12) 2_655
Cl1 O14 1.497(12) .
Cl1 O12 1.520(12) 2_655
Cl1 O12 1.520(12) .
Cl1 O12 1.520(12) 3_665
O11 O14 0.657(18) 2_655
O11 O12 0.68(2) 3_665
O12 O11 0.68(2) 2_655
O12 O14 1.02(2) 3_665
O12 O13 1.662(18) 3_665
O13 O13 0.92(2) 2_655
O13 O13 0.92(2) 3_665
O13 O12 1.662(18) 2_655
O14 O11 0.657(19) 3_665
O14 O12 1.02(2) 2_655
