#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:34:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180145 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104283.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_7104283
loop_
_publ_author_name
'Howson, Suzanne E'
'Allan, Laura E N'
'Chmel, Nikola P'
'Clarkson, Guy J'
'van Gorkum, Remy'
'Scott, Peter'
_publ_section_title
;
 Self-assembling optically pure Fe(A-B)3 chelates.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1727
_journal_page_last               1729
_journal_paper_doi               10.1039/b821573a
_journal_volume                  34
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C24 H36 Cl2 Fe N4 O10'
_chemical_formula_weight         667.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 110.5290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5751(2)
_cell_length_b                   15.1762(3)
_cell_length_c                   10.7704(2)
_cell_measurement_reflns_used    15937
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1465.69(5)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16635
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9080
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881 2717 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6382
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0136P)²+0.6750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                6259
_reflns_number_total             6382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821573a.txt
_cod_data_source_block           sh2
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7104283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35282(3) 0.26080(2) 0.20694(3) 0.01338(7) Uani 1 1 d . . .
N101 N 0.2561(2) 0.30208(12) 0.35477(17) 0.0154(4) Uani 1 1 d . . .
C102 C 0.1168(3) 0.32759(16) 0.3368(2) 0.0189(5) Uani 1 1 d . . .
H10D H 0.0455 0.3280 0.2493 0.023 Uiso 1 1 calc R . .
C103 C 0.0718(3) 0.35355(16) 0.4412(2) 0.0202(5) Uani 1 1 d . . .
H10E H -0.0281 0.3715 0.4251 0.024 Uiso 1 1 calc R . .
C104 C 0.1757(3) 0.35271(16) 0.5689(2) 0.0203(5) Uani 1 1 d . . .
H10F H 0.1479 0.3701 0.6417 0.024 Uiso 1 1 calc R . .
C105 C 0.3204(3) 0.32618(15) 0.5892(2) 0.0189(5) Uani 1 1 d . . .
H10G H 0.3934 0.3251 0.6758 0.023 Uiso 1 1 calc R . .
C106 C 0.3565(2) 0.30119(14) 0.4804(2) 0.0161(4) Uani 1 1 d . . .
C107 C 0.5088(2) 0.27484(15) 0.4929(2) 0.0168(4) Uani 1 1 d . . .
H10B H 0.5881 0.2770 0.5761 0.020 Uiso 1 1 calc R . .
N108 N 0.53115(18) 0.24897(13) 0.38842(16) 0.0142(4) Uani 1 1 d . . .
C109 C 0.6818(2) 0.22788(15) 0.3909(2) 0.0161(4) Uani 1 1 d . . .
H10A H 0.7542 0.2594 0.4684 0.019 Uiso 1 1 calc R . .
C110 C 0.6907(2) 0.27031(17) 0.26471(19) 0.0181(4) Uani 1 1 d . . .
H11J H 0.7052 0.3347 0.2773 0.022 Uiso 1 1 calc R . .
H11K H 0.7763 0.2457 0.2447 0.022 Uiso 1 1 calc R . .
O111 O 0.55294(16) 0.25222(12) 0.15621(14) 0.0178(3) Uani 1 1 d . . .
H111 H 0.557(3) 0.272(2) 0.092(3) 0.027 Uiso 1 1 d . . .
C112 C 0.7188(3) 0.12814(16) 0.4092(2) 0.0185(4) Uani 1 1 d . . .
C113 C 0.6969(3) 0.09653(17) 0.5368(2) 0.0246(5) Uani 1 1 d . . .
H11A H 0.7326 0.0358 0.5558 0.037 Uiso 1 1 calc R . .
H11B H 0.5908 0.0990 0.5251 0.037 Uiso 1 1 calc R . .
H11C H 0.7534 0.1347 0.6108 0.037 Uiso 1 1 calc R . .
C114 C 0.8838(3) 0.11671(18) 0.4247(3) 0.0275(5) Uani 1 1 d . . .
H11D H 0.9132 0.0551 0.4458 0.041 Uiso 1 1 calc R . .
H11E H 0.9457 0.1547 0.4965 0.041 Uiso 1 1 calc R . .
H11F H 0.8975 0.1331 0.3417 0.041 Uiso 1 1 calc R . .
C115 C 0.6229(3) 0.07221(17) 0.2929(2) 0.0240(5) Uani 1 1 d . . .
H11G H 0.6536 0.0104 0.3087 0.036 Uiso 1 1 calc R . .
H11H H 0.6357 0.0925 0.2112 0.036 Uiso 1 1 calc R . .
H11I H 0.5179 0.0777 0.2841 0.036 Uiso 1 1 calc R . .
N201 N 0.3174(2) 0.39482(13) 0.13623(18) 0.0166(4) Uani 1 1 d . . .
C202 C 0.3873(3) 0.46761(16) 0.1980(2) 0.0199(5) Uani 1 1 d . . .
H20D H 0.4599 0.4623 0.2844 0.024 Uiso 1 1 calc R . .
C203 C 0.3573(3) 0.55030(16) 0.1400(2) 0.0225(5) Uani 1 1 d . . .
H20E H 0.4072 0.6007 0.1872 0.027 Uiso 1 1 calc R . .
C204 C 0.2546(3) 0.55903(16) 0.0134(2) 0.0225(5) Uani 1 1 d . . .
H20F H 0.2345 0.6150 -0.0285 0.027 Uiso 1 1 calc R . .
C205 C 0.1808(3) 0.48363(16) -0.0518(2) 0.0197(4) Uani 1 1 d . . .
H20G H 0.1094 0.4874 -0.1390 0.024 Uiso 1 1 calc R . .
C206 C 0.2134(2) 0.40370(16) 0.0127(2) 0.0157(4) Uani 1 1 d . . .
C207 C 0.1368(2) 0.32132(15) -0.0443(2) 0.0163(4) Uani 1 1 d . . .
H20A H 0.0534 0.3215 -0.1247 0.020 Uiso 1 1 calc R . .
N208 N 0.18529(19) 0.25001(13) 0.01695(16) 0.0147(4) Uani 1 1 d . . .
C209 C 0.1096(3) 0.16545(15) -0.0273(2) 0.0162(4) Uani 1 1 d . . .
H20C H 0.0025 0.1782 -0.0791 0.019 Uiso 1 1 calc R . .
C210 C 0.1165(2) 0.11765(16) 0.1005(2) 0.0176(4) Uani 1 1 d . . .
H21J H 0.0375 0.1401 0.1316 0.021 Uiso 1 1 calc R . .
H21K H 0.1008 0.0536 0.0836 0.021 Uiso 1 1 calc R . .
O211 O 0.26155(18) 0.13342(11) 0.19979(15) 0.0176(3) Uani 1 1 d . . .
H211 H 0.263(3) 0.117(2) 0.268(3) 0.026 Uiso 1 1 d . . .
C212 C 0.1740(3) 0.11223(15) -0.1181(2) 0.0184(5) Uani 1 1 d . . .
C213 C 0.3307(3) 0.07691(17) -0.0445(2) 0.0235(5) Uani 1 1 d . . .
H21A H 0.3638 0.0418 -0.1054 0.035 Uiso 1 1 calc R . .
H21B H 0.3294 0.0399 0.0296 0.035 Uiso 1 1 calc R . .
H21C H 0.3994 0.1263 -0.0106 0.035 Uiso 1 1 calc R . .
C214 C 0.1775(4) 0.17184(18) -0.2321(3) 0.0306(6) Uani 1 1 d . . .
H21D H 0.2039 0.1367 -0.2970 0.046 Uiso 1 1 calc R . .
H21E H 0.2519 0.2184 -0.1970 0.046 Uiso 1 1 calc R . .
H21F H 0.0791 0.1985 -0.2750 0.046 Uiso 1 1 calc R . .
C215 C 0.0686(3) 0.03425(16) -0.1754(2) 0.0236(5) Uani 1 1 d . . .
H21G H 0.1009 0.0029 -0.2401 0.035 Uiso 1 1 calc R . .
H21H H -0.0332 0.0562 -0.2190 0.035 Uiso 1 1 calc R . .
H21I H 0.0709 -0.0060 -0.1035 0.035 Uiso 1 1 calc R . .
Cl10 Cl 0.75621(6) 0.48607(4) 0.54009(5) 0.02092(12) Uani 1 1 d . . .
O11 O 0.8817(2) 0.44145(18) 0.6311(2) 0.0466(6) Uani 1 1 d . . .
O12 O 0.6195(2) 0.45206(14) 0.5465(2) 0.0381(5) Uani 1 1 d . . .
O13 O 0.7576(2) 0.47767(14) 0.40775(17) 0.0331(4) Uani 1 1 d . . .
O14 O 0.7659(3) 0.57936(13) 0.5727(2) 0.0389(5) Uani 1 1 d . . .
Cl20 Cl 0.73102(6) 0.31264(4) 0.91542(5) 0.02025(12) Uani 1 1 d . . .
O21 O 0.5853(2) 0.31516(19) 0.9256(2) 0.0507(6) Uani 1 1 d U . .
O22 O 0.83608(19) 0.28085(13) 1.03938(15) 0.0295(4) Uani 1 1 d . . .
O23 O 0.7304(2) 0.25398(15) 0.81088(16) 0.0419(5) Uani 1 1 d . . .
O24 O 0.7723(3) 0.39811(13) 0.8877(2) 0.0462(6) Uani 1 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 0.0000 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
_geom_angle_publ_flag
N108 Fe1 O211 98.42(7) . . ?
N108 Fe1 N208 169.71(8) . . ?
O211 Fe1 N208 74.36(7) . . ?
N108 Fe1 N201 112.60(7) . . ?
O211 Fe1 N201 147.01(7) . . ?
N208 Fe1 N201 76.10(7) . . ?
N108 Fe1 O111 74.25(6) . . ?
O211 Fe1 O111 109.03(7) . . ?
N208 Fe1 O111 100.86(6) . . ?
N201 Fe1 O111 90.63(7) . . ?
N108 Fe1 N101 76.22(7) . . ?
O211 Fe1 N101 90.76(7) . . ?
N208 Fe1 N101 110.71(7) . . ?
N201 Fe1 N101 86.16(7) . . ?
O111 Fe1 N101 146.40(6) . . ?
C102 N101 C106 117.96(18) . . ?
C102 N101 Fe1 129.13(14) . . ?
C106 N101 Fe1 112.91(14) . . ?
N101 C102 C103 122.7(2) . . ?
N101 C102 H10D 118.7 . . ?
C103 C102 H10D 118.7 . . ?
C104 C103 C102 118.7(2) . . ?
C104 C103 H10E 120.6 . . ?
C102 C103 H10E 120.6 . . ?
C105 C104 C103 119.3(2) . . ?
C105 C104 H10F 120.4 . . ?
C103 C104 H10F 120.4 . . ?
C106 C105 C104 118.6(2) . . ?
C106 C105 H10G 120.7 . . ?
C104 C105 H10G 120.7 . . ?
N101 C106 C105 122.8(2) . . ?
N101 C106 C107 115.21(18) . . ?
C105 C106 C107 122.00(19) . . ?
N108 C107 C106 117.96(19) . . ?
N108 C107 H10B 121.0 . . ?
C106 C107 H10B 121.0 . . ?
C107 N108 C109 121.13(18) . . ?
C107 N108 Fe1 117.37(14) . . ?
C109 N108 Fe1 120.50(12) . . ?
N108 C109 C110 104.61(17) . . ?
N108 C109 C112 113.22(18) . . ?
C110 C109 C112 116.15(19) . . ?
N108 C109 H10A 107.5 . . ?
C110 C109 H10A 107.5 . . ?
C112 C109 H10A 107.5 . . ?
O111 C110 C109 108.48(17) . . ?
O111 C110 H11J 110.0 . . ?
C109 C110 H11J 110.0 . . ?
O111 C110 H11K 110.0 . . ?
C109 C110 H11K 110.0 . . ?
H11J C110 H11K 108.4 . . ?
C110 O111 Fe1 114.81(12) . . ?
C110 O111 H111 109(2) . . ?
Fe1 O111 H111 122(2) . . ?
C115 C112 C113 109.2(2) . . ?
C115 C112 C114 109.02(19) . . ?
C113 C112 C114 108.90(19) . . ?
C115 C112 C109 113.22(19) . . ?
C113 C112 C109 108.72(18) . . ?
C114 C112 C109 107.7(2) . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C112 C114 H11D 109.5 . . ?
C112 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C112 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C112 C115 H11G 109.5 . . ?
C112 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C112 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C202 N201 C206 118.0(2) . . ?
C202 N201 Fe1 127.78(16) . . ?
C206 N201 Fe1 114.16(15) . . ?
N201 C202 C203 122.3(2) . . ?
N201 C202 H20D 118.9 . . ?
C203 C202 H20D 118.9 . . ?
C204 C203 C202 119.7(2) . . ?
C204 C203 H20E 120.1 . . ?
C202 C203 H20E 120.1 . . ?
C203 C204 C205 118.5(2) . . ?
C203 C204 H20F 120.7 . . ?
C205 C204 H20F 120.7 . . ?
C206 C205 C204 118.8(2) . . ?
C206 C205 H20G 120.6 . . ?
C204 C205 H20G 120.6 . . ?
N201 C206 C205 122.6(2) . . ?
N201 C206 C207 114.26(19) . . ?
C205 C206 C207 123.09(19) . . ?
N208 C207 C206 118.06(19) . . ?
N208 C207 H20A 121.0 . . ?
C206 C207 H20A 121.0 . . ?
C207 N208 C209 121.89(18) . . ?
C207 N208 Fe1 116.87(15) . . ?
C209 N208 Fe1 120.08(14) . . ?
N208 C209 C210 105.12(17) . . ?
N208 C209 C212 113.53(18) . . ?
C210 C209 C212 114.62(19) . . ?
N208 C209 H20C 107.7 . . ?
C210 C209 H20C 107.7 . . ?
C212 C209 H20C 107.7 . . ?
O211 C210 C209 108.24(17) . . ?
O211 C210 H21J 110.1 . . ?
C209 C210 H21J 110.1 . . ?
O211 C210 H21K 110.1 . . ?
C209 C210 H21K 110.1 . . ?
H21J C210 H21K 108.4 . . ?
C210 O211 Fe1 117.17(13) . . ?
C210 O211 H211 110(2) . . ?
Fe1 O211 H211 113(2) . . ?
C213 C212 C214 109.2(2) . . ?
C213 C212 C215 109.0(2) . . ?
C214 C212 C215 109.16(19) . . ?
C213 C212 C209 112.99(18) . . ?
C214 C212 C209 108.80(19) . . ?
C215 C212 C209 107.70(18) . . ?
C212 C213 H21A 109.5 . . ?
C212 C213 H21B 109.5 . . ?
H21A C213 H21B 109.5 . . ?
C212 C213 H21C 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
C212 C214 H21D 109.5 . . ?
C212 C214 H21E 109.5 . . ?
H21D C214 H21E 109.5 . . ?
C212 C214 H21F 109.5 . . ?
H21D C214 H21F 109.5 . . ?
H21E C214 H21F 109.5 . . ?
C212 C215 H21G 109.5 . . ?
C212 C215 H21H 109.5 . . ?
H21G C215 H21H 109.5 . . ?
C212 C215 H21I 109.5 . . ?
H21G C215 H21I 109.5 . . ?
H21H C215 H21I 109.5 . . ?
O11 Cl10 O12 111.05(14) . . ?
O11 Cl10 O13 109.95(12) . . ?
O12 Cl10 O13 110.08(12) . . ?
O11 Cl10 O14 109.21(15) . . ?
O12 Cl10 O14 108.74(13) . . ?
O13 Cl10 O14 107.73(12) . . ?
O24 Cl20 O23 109.11(13) . . ?
O24 Cl20 O21 109.97(16) . . ?
O23 Cl20 O21 109.84(15) . . ?
O24 Cl20 O22 110.17(13) . . ?
O23 Cl20 O22 109.17(11) . . ?
O21 Cl20 O22 108.57(12) . . ?
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 N108 2.1043(17) . ?
Fe1 O211 2.1118(17) . ?
Fe1 N208 2.1178(16) . ?
Fe1 N201 2.1565(19) . ?
Fe1 O111 2.1729(15) . ?
Fe1 N101 2.1952(18) . ?
N101 C102 1.336(3) . ?
N101 C106 1.358(3) . ?
C102 C103 1.395(3) . ?
C102 H10D 0.9500 . ?
C103 C104 1.386(3) . ?
C103 H10E 0.9500 . ?
C104 C105 1.385(3) . ?
C104 H10F 0.9500 . ?
C105 C106 1.385(3) . ?
C105 H10G 0.9500 . ?
C106 C107 1.473(3) . ?
C107 N108 1.279(3) . ?
C107 H10B 0.9500 . ?
N108 C109 1.468(3) . ?
C109 C110 1.533(3) . ?
C109 C112 1.551(3) . ?
C109 H10A 1.0000 . ?
C110 O111 1.449(2) . ?
C110 H11J 0.9900 . ?
C110 H11K 0.9900 . ?
O111 H111 0.77(3) . ?
C112 C115 1.525(3) . ?
C112 C113 1.538(3) . ?
C112 C114 1.539(3) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
N201 C202 1.341(3) . ?
N201 C206 1.361(3) . ?
C202 C203 1.386(3) . ?
C202 H20D 0.9500 . ?
C203 C204 1.379(4) . ?
C203 H20E 0.9500 . ?
C204 C205 1.398(3) . ?
C204 H20F 0.9500 . ?
C205 C206 1.378(3) . ?
C205 H20G 0.9500 . ?
C206 C207 1.471(3) . ?
C207 N208 1.268(3) . ?
C207 H20A 0.9500 . ?
N208 C209 1.468(3) . ?
C209 C210 1.536(3) . ?
C209 C212 1.553(3) . ?
C209 H20C 1.0000 . ?
C210 O211 1.445(3) . ?
C210 H21J 0.9900 . ?
C210 H21K 0.9900 . ?
O211 H211 0.76(3) . ?
C212 C213 1.528(3) . ?
C212 C214 1.535(3) . ?
C212 C215 1.537(3) . ?
C213 H21A 0.9800 . ?
C213 H21B 0.9800 . ?
C213 H21C 0.9800 . ?
C214 H21D 0.9800 . ?
C214 H21E 0.9800 . ?
C214 H21F 0.9800 . ?
C215 H21G 0.9800 . ?
C215 H21H 0.9800 . ?
C215 H21I 0.9800 . ?
Cl10 O11 1.427(2) . ?
Cl10 O12 1.4311(19) . ?
Cl10 O13 1.4359(17) . ?
Cl10 O14 1.4539(19) . ?
Cl20 O24 1.418(2) . ?
Cl20 O23 1.4337(19) . ?
Cl20 O21 1.438(2) . ?
Cl20 O22 1.4440(17) . ?
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
O111 H111 O21 0.77(3) 2.01(3) 2.778(3) 173(3) 1_554
O211 H211 O14 0.76(3) 1.93(3) 2.682(2) 171(3) 2_646
C107 H10B O23 0.95 2.44 3.351(3) 160.6 .
