#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006675.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_7006675
loop_
_publ_author_name
'Tonei, Deborah M.'
'Ware, David C.'
'Brothers, Penelope J.'
'Plieger, Paul G.'
'Clark, George R.'
_publ_section_title
;
 Coordination chemistry of 1,4-bis-carboxymethylcyclam, H(2)(1,4-bcc).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              152
_journal_page_last               158
_journal_paper_doi               10.1039/b512798j
_journal_year                    2006
_chemical_formula_moiety         'C14 H26.5 Cr N4 O4,1.5(Cl O4),(C2 H6 O)'
_chemical_formula_sum            'C16 H32.5 Cl1.5 Cr N4 O11'
_chemical_formula_weight         562.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.373(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7521(1)
_cell_length_b                   11.9632(1)
_cell_length_c                   16.8661(1)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      1.79
_cell_volume                     2297.03(3)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Area detector ω scans'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13843
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9197
_exptl_absorpt_correction_T_min  0.7279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0545
_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)+(0.0899P)²+2.8856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                4272
_reflns_number_total             5121
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b512798j.txt
_cod_data_source_block           dmt25revised
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (136
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (57 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H32.50 Cl1.50 Cr N4 O11'
_cod_database_code               7006675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
Cr1 Cr 0.18827(3) 0.07885(3) 0.13276(2) 0.02161(14) Uani 1 1 d . . .
N1 N 0.2513(2) -0.07774(19) 0.18178(15) 0.0278(5) Uani 1 1 d . . .
C1 C 0.2884(3) -0.0542(3) 0.27203(19) 0.0355(7) Uani 1 1 d . . .
H1A H 0.3615 -0.0110 0.2848 0.043 Uiso 1 1 calc R . .
H1B H 0.3025 -0.1247 0.3025 0.043 Uiso 1 1 calc R . .
C2 C 0.1916(3) 0.0117(3) 0.29731(17) 0.0344(6) Uani 1 1 d . . .
H2A H 0.1192 -0.0326 0.2863 0.041 Uiso 1 1 calc R . .
H2B H 0.2153 0.0278 0.3561 0.041 Uiso 1 1 calc R . .
N2 N 0.1701(2) 0.1191(2) 0.24991(14) 0.0265(5) Uani 1 1 d . . .
C3 C 0.2415(3) 0.2134(3) 0.2972(2) 0.0408(7) Uani 1 1 d . . .
H3A H 0.2461 0.2020 0.3554 0.049 Uiso 1 1 calc R . .
H3B H 0.1986 0.2834 0.2808 0.049 Uiso 1 1 calc R . .
C4 C 0.3663(3) 0.2286(3) 0.2874(2) 0.0444(8) Uani 1 1 d . . .
H4A H 0.4064 0.2852 0.3264 0.053 Uiso 1 1 calc R . .
H4B H 0.4092 0.1581 0.3009 0.053 Uiso 1 1 calc R . .
C5 C 0.3699(3) 0.2635(3) 0.2021(2) 0.0449(8) Uani 1 1 d . . .
H5A H 0.3116 0.3224 0.1829 0.054 Uiso 1 1 calc R . .
H5B H 0.4476 0.2940 0.2032 0.054 Uiso 1 1 calc R . .
N3 N 0.3449(2) 0.1675(2) 0.14461(16) 0.0329(5) Uani 1 1 d . . .
H3N H 0.395(3) 0.122(4) 0.161(2) 0.039 Uiso 1 1 d . . .
C6 C 0.3444(3) 0.2033(3) 0.0593(2) 0.0455(8) Uani 1 1 d . . .
H6A H 0.2817 0.2578 0.0391 0.055 Uiso 1 1 calc R . .
H6B H 0.4197 0.2380 0.0585 0.055 Uiso 1 1 calc R . .
C7 C 0.3248(3) 0.1015(3) 0.0068(2) 0.0449(8) Uani 1 1 d . . .
H7A H 0.3945 0.0535 0.0207 0.054 Uiso 1 1 calc R . .
H7B H 0.3112 0.1230 -0.0509 0.054 Uiso 1 1 calc R . .
N4 N 0.2210(2) 0.0398(2) 0.02000(16) 0.0322(5) Uani 1 1 d . . .
H4N H 0.168(4) 0.067(3) -0.007(2) 0.039 Uiso 1 1 d . . .
C8 C 0.2247(3) -0.0818(3) 0.0024(2) 0.0423(8) Uani 1 1 d . . .
H8A H 0.2313 -0.0913 -0.0540 0.051 Uiso 1 1 calc R . .
H8B H 0.1502 -0.1156 0.0062 0.051 Uiso 1 1 calc R . .
C9 C 0.3253(3) -0.1446(3) 0.0595(3) 0.0529(9) Uani 1 1 d . . .
H9A H 0.3967 -0.1298 0.0412 0.063 Uiso 1 1 calc R . .
H9B H 0.3088 -0.2247 0.0519 0.063 Uiso 1 1 calc R . .
C10 C 0.3534(3) -0.1203(3) 0.1527(2) 0.0397(7) Uani 1 1 d . . .
H10A H 0.3822 -0.1891 0.1824 0.048 Uiso 1 1 calc R . .
H10B H 0.4168 -0.0650 0.1661 0.048 Uiso 1 1 calc R . .
C11 C 0.1543(3) -0.1617(2) 0.1651(2) 0.0328(6) Uani 1 1 d . . .
H11A H 0.1466 -0.1937 0.2170 0.039 Uiso 1 1 calc R . .
H11B H 0.1740 -0.2225 0.1319 0.039 Uiso 1 1 calc R . .
C12 C 0.0380(2) -0.1102(2) 0.12054(16) 0.0273(5) Uani 1 1 d . . .
O1 O 0.03960(16) -0.00497(16) 0.10482(12) 0.0260(4) Uani 1 1 d . . .
O2 O -0.05096(19) -0.16851(19) 0.10196(14) 0.0377(5) Uani 1 1 d . . .
C13 C 0.0455(2) 0.1589(3) 0.23092(18) 0.0320(6) Uani 1 1 d . . .
H13A H 0.0311 0.2007 0.2775 0.038 Uiso 1 1 calc R . .
H13B H -0.0084 0.0951 0.2200 0.038 Uiso 1 1 calc R . .
C14 C 0.0257(3) 0.2340(3) 0.1558(2) 0.0367(7) Uani 1 1 d D . .
O3 O 0.09529(18) 0.21661(16) 0.10741(13) 0.0330(5) Uani 1 1 d . . .
O4 O -0.0530(3) 0.3042(3) 0.1433(2) 0.0638(8) Uani 1 1 d D . .
H4O H -0.026(4) 0.3745(16) 0.154(6) 0.077 Uiso 0.50 1 d PD . .
Cl1 Cl 0.33615(8) 0.57332(7) 0.29626(6) 0.0493(3) Uani 1 1 d . . .
O10 O 0.4016(5) 0.5828(6) 0.2380(3) 0.133(2) Uani 1 1 d . . .
O11 O 0.4137(5) 0.5265(6) 0.3665(3) 0.146(3) Uani 1 1 d . . .
O12 O 0.2391(4) 0.5036(5) 0.2771(5) 0.163(3) Uani 1 1 d . . .
O13 O 0.2948(6) 0.6745(4) 0.3153(3) 0.141(2) Uani 1 1 d . . .
Cl2 Cl 0.5000 0.0000 0.5000 0.0588(4) Uani 1 2 d S . .
O14 O 0.4696(15) 0.0907(10) 0.4537(6) 0.138(5) Uani 0.50 1 d P . .
O15 O 0.4243(8) -0.0921(8) 0.4664(6) 0.110(3) Uani 0.50 1 d P . .
O16 O 0.6148(9) -0.0383(11) 0.5214(7) 0.121(4) Uani 0.50 1 d P . .
O17 O 0.4688(9) 0.0253(8) 0.5788(4) 0.101(3) Uani 0.50 1 d P . .
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'
Cr Cr 0.3209 0.6236 '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
O3 Cr1 O1 87.85(8) . . y
O3 Cr1 N4 102.00(10) . . n
O1 Cr1 N4 91.21(10) . . n
O3 Cr1 N3 91.39(10) . . n
O1 Cr1 N3 171.85(9) . . n
N4 Cr1 N3 81.01(11) . . y
O3 Cr1 N2 80.27(9) . . y
O1 Cr1 N2 92.91(9) . . n
N4 Cr1 N2 175.38(10) . . n
N3 Cr1 N2 94.97(10) . . y
O3 Cr1 N1 162.49(9) . . n
O1 Cr1 N1 81.13(8) . . y
N4 Cr1 N1 91.85(10) . . n
N3 Cr1 N1 101.42(10) . . n
N2 Cr1 N1 86.71(10) . . y
C11 N1 C10 110.3(2) . . n
C11 N1 C1 109.4(2) . . n
C10 N1 C1 110.0(2) . . n
C11 N1 Cr1 110.26(16) . . n
C10 N1 Cr1 114.00(18) . . n
C1 N1 Cr1 102.50(17) . . n
N1 C1 C2 109.3(2) . . n
N1 C1 H1A 109.8 . . n
C2 C1 H1A 109.8 . . n
N1 C1 H1B 109.8 . . n
C2 C1 H1B 109.8 . . n
H1A C1 H1B 108.3 . . n
N2 C2 C1 109.4(2) . . n
N2 C2 H2A 109.8 . . n
C1 C2 H2A 109.8 . . n
N2 C2 H2B 109.8 . . n
C1 C2 H2B 109.8 . . n
H2A C2 H2B 108.2 . . n
C13 N2 C2 114.4(2) . . n
C13 N2 C3 105.1(2) . . n
C2 N2 C3 111.1(2) . . n
C13 N2 Cr1 101.23(16) . . n
C2 N2 Cr1 105.20(17) . . n
C3 N2 Cr1 119.74(18) . . n
N2 C3 C4 117.0(3) . . n
N2 C3 H3A 108.0 . . n
C4 C3 H3A 108.0 . . n
N2 C3 H3B 108.0 . . n
C4 C3 H3B 108.0 . . n
H3A C3 H3B 107.3 . . n
C5 C4 C3 113.0(3) . . n
C5 C4 H4A 109.0 . . n
C3 C4 H4A 109.0 . . n
C5 C4 H4B 109.0 . . n
C3 C4 H4B 109.0 . . n
H4A C4 H4B 107.8 . . n
N3 C5 C4 111.2(3) . . n
N3 C5 H5A 109.4 . . n
C4 C5 H5A 109.4 . . n
N3 C5 H5B 109.4 . . n
C4 C5 H5B 109.4 . . n
H5A C5 H5B 108.0 . . n
C5 N3 C6 111.1(3) . . n
C5 N3 Cr1 118.8(2) . . n
C6 N3 Cr1 105.0(2) . . n
C5 N3 H3N 107(3) . . n
C6 N3 H3N 111(3) . . n
Cr1 N3 H3N 104(3) . . n
C7 C6 N3 107.5(3) . . n
C7 C6 H6A 110.2 . . n
N3 C6 H6A 110.2 . . n
C7 C6 H6B 110.2 . . n
N3 C6 H6B 110.2 . . n
H6A C6 H6B 108.5 . . n
C6 C7 N4 109.1(3) . . n
C6 C7 H7A 109.9 . . n
N4 C7 H7A 109.9 . . n
C6 C7 H7B 109.9 . . n
N4 C7 H7B 109.9 . . n
H7A C7 H7B 108.3 . . n
C8 N4 C7 112.9(3) . . n
C8 N4 Cr1 115.0(2) . . n
C7 N4 Cr1 111.7(2) . . n
C8 N4 H4N 112(3) . . n
C7 N4 H4N 107(3) . . n
Cr1 N4 H4N 98(3) . . n
N4 C8 C9 114.4(3) . . n
N4 C8 H8A 108.7 . . n
C9 C8 H8A 108.7 . . n
N4 C8 H8B 108.7 . . n
C9 C8 H8B 108.7 . . n
H8A C8 H8B 107.6 . . n
C8 C9 C10 119.0(3) . . n
C8 C9 H9A 107.6 . . n
C10 C9 H9A 107.6 . . n
C8 C9 H9B 107.6 . . n
C10 C9 H9B 107.6 . . n
H9A C9 H9B 107.0 . . n
N1 C10 C9 114.2(3) . . n
N1 C10 H10A 108.7 . . n
C9 C10 H10A 108.7 . . n
N1 C10 H10B 108.7 . . n
C9 C10 H10B 108.7 . . n
H10A C10 H10B 107.6 . . n
N1 C11 C12 111.9(2) . . n
N1 C11 H11A 109.2 . . n
C12 C11 H11A 109.2 . . n
N1 C11 H11B 109.2 . . n
C12 C11 H11B 109.2 . . n
H11A C11 H11B 107.9 . . n
O2 C12 O1 123.8(3) . . n
O2 C12 C11 120.0(3) . . n
O1 C12 C11 116.2(2) . . n
C12 O1 Cr1 120.42(17) . . n
N2 C13 C14 107.7(2) . . n
N2 C13 H13A 110.2 . . n
C14 C13 H13A 110.2 . . n
N2 C13 H13B 110.2 . . n
C14 C13 H13B 110.2 . . n
H13A C13 H13B 108.5 . . n
O4 C14 O3 124.2(3) . . n
O4 C14 C13 120.0(3) . . n
O3 C14 C13 115.8(2) . . n
C14 O3 Cr1 113.43(18) . . n
C14 O4 H4O 113(2) . . n
O13 Cl1 O12 105.4(4) . . n
O13 Cl1 O10 112.5(4) . . n
O12 Cl1 O10 116.8(4) . . n
O13 Cl1 O11 110.1(4) . . n
O12 Cl1 O11 106.2(4) . . n
O10 Cl1 O11 105.6(3) . . n
O14 Cl2 O14 180.0(8) 3_656 . n
O14 Cl2 O16 121.6(7) 3_656 3_656 ?
O14 Cl2 O16 58.4(7) . 3_656 ?
O14 Cl2 O16 58.4(7) 3_656 . n
O14 Cl2 O16 121.6(7) . . n
O16 Cl2 O16 180.000(3) 3_656 . n
O14 Cl2 O15 70.0(7) 3_656 . n
O14 Cl2 O15 110.0(7) . . n
O16 Cl2 O15 71.6(6) 3_656 . n
O16 Cl2 O15 108.4(6) . . n
O14 Cl2 O15 110.0(7) 3_656 3_656 ?
O14 Cl2 O15 70.0(7) . 3_656 ?
O16 Cl2 O15 108.4(6) 3_656 3_656 ?
O16 Cl2 O15 71.6(6) . 3_656 ?
O15 Cl2 O15 180.0(5) . 3_656 ?
O14 Cl2 O17 74.5(7) 3_656 . n
O14 Cl2 O17 105.5(7) . . n
O16 Cl2 O17 74.2(6) 3_656 . n
O16 Cl2 O17 105.8(6) . . n
O15 Cl2 O17 103.9(6) . . n
O15 Cl2 O17 76.1(6) 3_656 . n
O14 Cl2 O17 105.5(7) 3_656 3_656 ?
O14 Cl2 O17 74.5(7) . 3_656 ?
O16 Cl2 O17 105.8(6) 3_656 3_656 ?
O16 Cl2 O17 74.2(6) . 3_656 ?
O15 Cl2 O17 76.1(6) . 3_656 ?
O15 Cl2 O17 103.9(6) 3_656 3_656 ?
O17 Cl2 O17 180.00(18) . 3_656 ?
O16 O14 Cl2 62.8(6) 3_656 . n
O16 O14 O15 103.1(8) 3_656 3_656 ?
Cl2 O14 O15 58.2(6) . 3_656 ?
O16 O14 O17 97.3(9) 3_656 3_656 ?
Cl2 O14 O17 57.0(5) . 3_656 ?
O15 O14 O17 88.6(8) 3_656 3_656 ?
Cl2 O15 O14 51.8(5) . 3_656 ?
Cl2 O15 O16 52.7(4) . 3_656 ?
O14 O15 O16 93.9(7) 3_656 3_656 ?
Cl2 O15 O17 53.3(4) . 3_656 ?
O14 O15 O17 82.6(7) 3_656 3_656 ?
O16 O15 O17 83.1(7) 3_656 3_656 ?
O14 O16 Cl2 58.8(6) 3_656 . n
O14 O16 O15 98.8(9) 3_656 3_656 ?
Cl2 O16 O15 55.8(5) . 3_656 ?
O14 O16 O17 93.6(8) 3_656 3_656 ?
Cl2 O16 O17 55.8(4) . 3_656 ?
O15 O16 O17 85.9(7) 3_656 3_656 ?
Cl2 O17 O14 48.4(4) . 3_656 ?
Cl2 O17 O16 50.0(4) . 3_656 ?
O14 O17 O16 86.7(6) 3_656 3_656 ?
Cl2 O17 O15 50.6(4) . 3_656 ?
O14 O17 O15 80.2(7) 3_656 3_656 ?
O16 O17 O15 80.5(6) 3_656 3_656 ?
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
Cr1 O3 1.965(2) . y
Cr1 O1 1.968(2) . y
Cr1 N4 2.085(3) . y
Cr1 N3 2.091(2) . y
Cr1 N2 2.096(2) . y
Cr1 N1 2.107(2) . y
N1 C11 1.493(4) . n
N1 C10 1.494(4) . n
N1 C1 1.502(4) . n
C1 C2 1.529(5) . n
C1 H1A 0.9800 . n
C1 H1B 0.9800 . n
C2 N2 1.501(4) . n
C2 H2A 0.9800 . n
C2 H2B 0.9800 . n
N2 C13 1.497(3) . n
N2 C3 1.510(4) . n
C3 C4 1.526(5) . n
C3 H3A 0.9800 . n
C3 H3B 0.9800 . n
C4 C5 1.509(5) . n
C4 H4A 0.9800 . n
C4 H4B 0.9800 . n
C5 N3 1.484(4) . n
C5 H5A 0.9800 . n
C5 H5B 0.9800 . n
N3 C6 1.500(4) . n
N3 H3N 0.80(4) . n
C6 C7 1.489(5) . n
C6 H6A 0.9800 . n
C6 H6B 0.9800 . n
C7 N4 1.490(4) . n
C7 H7A 0.9800 . n
C7 H7B 0.9800 . n
N4 C8 1.487(4) . n
N4 H4N 0.75(4) . n
C8 C9 1.525(5) . n
C8 H8A 0.9800 . n
C8 H8B 0.9800 . n
C9 C10 1.550(5) . n
C9 H9A 0.9800 . n
C9 H9B 0.9800 . n
C10 H10A 0.9800 . n
C10 H10B 0.9800 . n
C11 C12 1.517(4) . n
C11 H11A 0.9800 . n
C11 H11B 0.9800 . n
C12 O2 1.231(3) . n
C12 O1 1.288(3) . n
C13 C14 1.523(4) . n
C13 H13A 0.9800 . n
C13 H13B 0.9800 . n
C14 O4 1.228(4) . n
C14 O3 1.307(4) . n
O4 H4O 0.90(2) . n
Cl1 O13 1.371(4) . n
Cl1 O12 1.385(5) . n
Cl1 O10 1.394(4) . n
Cl1 O11 1.419(5) . n
Cl2 O14 1.333(9) 3_656 ?
Cl2 O14 1.333(9) . n
Cl2 O16 1.385(9) 3_656 ?
Cl2 O16 1.385(9) . n
Cl2 O15 1.441(8) . n
Cl2 O15 1.441(8) 3_656 ?
Cl2 O17 1.495(7) . n
Cl2 O17 1.495(7) 3_656 ?
O14 O16 1.327(16) 3_656 ?
O14 O15 1.593(15) 3_656 ?
O14 O17 1.717(15) 3_656 ?
O15 O14 1.593(15) 3_656 ?
O15 O16 1.653(14) 3_656 ?
O15 O17 1.809(14) 3_656 ?
O16 O14 1.327(16) 3_656 ?
O16 O15 1.653(14) 3_656 ?
O16 O17 1.739(13) 3_656 ?
O17 O14 1.717(15) 3_656 ?
O17 O16 1.739(13) 3_656 ?
O17 O15 1.809(14) 3_656 ?
