#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:24:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180077 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052325.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_7052325
loop_
_publ_author_name
'Krishna Kumar, D.'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Exploring conformationally flexible hydrogen-bond-functionalized
 ligand and counter anions in metal?organic frameworks of Cu(ii)
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1267
_journal_paper_doi               10.1039/b606150h
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C22 H24 Cl2 Cu N8 O12'
_chemical_formula_weight         726.93
_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                 90.3640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7969(6)
_cell_length_b                   17.9832(13)
_cell_length_c                   17.5198(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2771.5(3)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16591
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.8079
_exptl_absorpt_correction_T_min  0.6525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0406
_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)+(0.0550P)²+1.1883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                5033
_reflns_number_total             6375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606150h.txt
_cod_data_source_block           kb378im
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7052325
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
Cu1 Cu 0.45889(3) 0.686931(16) 0.768201(17) 0.01073(9) Uani 1 1 d . . .
N1 N 0.3800(2) 0.71929(11) 0.87178(12) 0.0123(4) Uani 1 1 d . . .
C2 C 0.3555(3) 0.67024(14) 0.92813(14) 0.0141(5) Uani 1 1 d . . .
H2 H 0.3805 0.6205 0.9208 0.017 Uiso 1 1 calc R . .
C3 C 0.2934(3) 0.69242(14) 0.99729(15) 0.0173(5) Uani 1 1 d . . .
H3 H 0.2723 0.6575 1.0349 0.021 Uiso 1 1 calc R . .
C4 C 0.2633(3) 0.76690(14) 1.00959(14) 0.0145(5) Uani 1 1 d . . .
H4 H 0.2211 0.7824 1.0554 0.017 Uiso 1 1 calc R . .
C5 C 0.2966(3) 0.81846(13) 0.95287(14) 0.0121(5) Uani 1 1 d . . .
C6 C 0.3493(3) 0.79155(14) 0.88325(14) 0.0127(5) Uani 1 1 d . . .
H6 H 0.3637 0.8248 0.8433 0.015 Uiso 1 1 calc R . .
N7 N 0.2753(2) 0.89402(12) 0.96731(12) 0.0140(4) Uani 1 1 d . . .
H7 H 0.2099 0.9060 1.0014 0.017 Uiso 1 1 calc R . .
C8 C 0.3514(3) 0.95116(14) 0.93098(14) 0.0130(5) Uani 1 1 d . . .
O9 O 0.4389(2) 0.94244(10) 0.87846(10) 0.0179(4) Uani 1 1 d . . .
N10 N 0.3186(3) 1.01888(11) 0.96315(12) 0.0150(5) Uani 1 1 d . . .
H10 H 0.2689 1.0181 1.0053 0.018 Uiso 1 1 calc R . .
C11 C 0.3575(3) 1.08875(13) 0.93466(14) 0.0120(5) Uani 1 1 d . . .
C12 C 0.3219(3) 1.15096(14) 0.97857(14) 0.0153(5) Uani 1 1 d . . .
H12 H 0.2761 1.1452 1.0259 0.018 Uiso 1 1 calc R . .
C13 C 0.3549(3) 1.22103(15) 0.95151(15) 0.0162(5) Uani 1 1 d . . .
H13 H 0.3319 1.2629 0.9804 0.019 Uiso 1 1 calc R . .
C14 C 0.4225(3) 1.22840(14) 0.88094(14) 0.0138(5) Uani 1 1 d . . .
H14 H 0.4453 1.2757 0.8629 0.017 Uiso 1 1 calc R . .
N15 N 0.4564(2) 1.16873(11) 0.83761(12) 0.0120(4) Uani 1 1 d . . .
C16 C 0.4251(3) 1.10019(14) 0.86397(14) 0.0130(5) Uani 1 1 d . . .
H16 H 0.4494 1.0592 0.8341 0.016 Uiso 1 1 calc R . .
N17 N 0.2566(2) 0.71863(11) 0.72272(11) 0.0116(4) Uani 1 1 d . . .
C18 C 0.1430(3) 0.66933(14) 0.71517(15) 0.0146(5) Uani 1 1 d . . .
H18 H 0.1598 0.6202 0.7294 0.017 Uiso 1 1 calc R . .
C19 C 0.0012(3) 0.68938(14) 0.68679(15) 0.0169(5) Uani 1 1 d . . .
H19 H -0.0752 0.6540 0.6810 0.020 Uiso 1 1 calc R . .
C20 C -0.0244(3) 0.76228(14) 0.66742(15) 0.0161(5) Uani 1 1 d . . .
H20 H -0.1191 0.7768 0.6488 0.019 Uiso 1 1 calc R . .
C21 C 0.0918(3) 0.81459(14) 0.67575(14) 0.0121(5) Uani 1 1 d . . .
C22 C 0.2323(3) 0.79013(14) 0.70248(13) 0.0115(5) Uani 1 1 d . . .
H22 H 0.3118 0.8240 0.7065 0.014 Uiso 1 1 calc R . .
N23 N 0.0600(2) 0.88739(11) 0.65400(12) 0.0143(4) Uani 1 1 d . . .
H23 H -0.0252 0.8949 0.6310 0.017 Uiso 1 1 calc R . .
C24 C 0.1519(3) 0.94892(14) 0.66570(14) 0.0136(5) Uani 1 1 d . . .
O25 O 0.2778(2) 0.94562(10) 0.69310(11) 0.0202(4) Uani 1 1 d . . .
N26 N 0.0803(2) 1.01300(11) 0.64163(12) 0.0142(5) Uani 1 1 d . . .
H26 H -0.0088 1.0083 0.6218 0.017 Uiso 1 1 calc R . .
C27 C 0.1396(3) 1.08466(14) 0.64666(14) 0.0121(5) Uani 1 1 d . . .
C28 C 0.0573(3) 1.14342(14) 0.61387(15) 0.0154(5) Uani 1 1 d . . .
H28 H -0.0347 1.1343 0.5891 0.018 Uiso 1 1 calc R . .
C29 C 0.1135(3) 1.21459(15) 0.61854(15) 0.0178(6) Uani 1 1 d . . .
H29 H 0.0588 1.2541 0.5979 0.021 Uiso 1 1 calc R . .
C30 C 0.2519(3) 1.22717(14) 0.65414(14) 0.0155(5) Uani 1 1 d . . .
H30 H 0.2903 1.2753 0.6565 0.019 Uiso 1 1 calc R . .
N31 N 0.3324(2) 1.17099(11) 0.68552(12) 0.0123(4) Uani 1 1 d . . .
C32 C 0.2759(3) 1.10137(14) 0.68305(14) 0.0134(5) Uani 1 1 d . . .
H32 H 0.3301 1.0632 0.7066 0.016 Uiso 1 1 calc R . .
Cl33 Cl -0.31600(7) 0.94369(3) 0.55857(3) 0.01250(13) Uani 1 1 d . . .
O34 O 0.4511(2) 0.48137(11) 0.91659(11) 0.0206(4) Uani 1 1 d . . .
O35 O -0.1993(2) 0.99753(11) 0.54119(11) 0.0226(4) Uani 1 1 d . . .
O36 O -0.3483(2) 0.89810(10) 0.49394(10) 0.0191(4) Uani 1 1 d . . .
O37 O -0.2611(2) 0.89695(11) 0.62132(10) 0.0190(4) Uani 1 1 d . . .
Cl38 Cl 0.07802(7) 1.02616(4) 1.14857(4) 0.01889(15) Uani 1 1 d . . .
O39 O -0.0690(3) 0.99958(13) 1.16692(13) 0.0372(6) Uani 1 1 d . . .
O40 O 0.0722(3) 1.09758(13) 1.11376(14) 0.0385(6) Uani 1 1 d . . .
O41 O 0.1547(3) 0.97405(14) 1.10017(14) 0.0523(8) Uani 1 1 d . . .
O42 O 0.1648(3) 0.46833(13) 0.71907(13) 0.0341(5) Uani 1 1 d . . .
O43 O 0.3919(2) 0.56103(10) 0.78196(11) 0.0172(4) Uani 1 1 d . . .
H43B H 0.3265 0.5502 0.7503 0.026 Uiso 1 1 calc R . .
O44 O 0.5659(2) 0.85344(11) 0.75656(12) 0.0192(4) Uani 1 1 d . . .
H44A H 0.551(4) 0.888(2) 0.784(2) 0.046(12) Uiso 1 1 d . . .
H44B H 0.618(5) 0.874(2) 0.722(2) 0.055(13) Uiso 1 1 d . . .
H43A H 0.425(4) 0.5379(18) 0.820(2) 0.028(9) Uiso 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'
Cu Cu 0.3201 1.2651 '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
N31 Cu1 N17 171.81(8) 2_646 . ?
N31 Cu1 N15 90.31(8) 2_646 2_646 ?
N17 Cu1 N15 90.74(8) . 2_646 ?
N31 Cu1 N1 89.83(8) 2_646 . ?
N17 Cu1 N1 88.09(8) . . ?
N15 Cu1 N1 172.58(8) 2_646 . ?
N31 Cu1 O43 92.85(8) 2_646 . ?
N17 Cu1 O43 95.23(8) . . ?
N15 Cu1 O43 91.83(8) 2_646 . ?
N1 Cu1 O43 95.57(8) . . ?
C2 N1 C6 119.5(2) . . ?
C2 N1 Cu1 121.73(17) . . ?
C6 N1 Cu1 118.75(17) . . ?
N1 C2 C3 121.2(2) . . ?
N1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 117.8(2) . . ?
C4 C5 N7 119.4(2) . . ?
C6 C5 N7 122.8(2) . . ?
N1 C6 C5 122.4(2) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C8 N7 C5 125.0(2) . . ?
C8 N7 H7 117.5 . . ?
C5 N7 H7 117.5 . . ?
O9 C8 N10 124.2(2) 1 . ?
O9 C8 N10 124.2(2) . . ?
O9 C8 N7 124.3(2) 1 . ?
O9 C8 N7 124.3(2) . . ?
N10 C8 N7 111.5(2) . . ?
C8 N10 C11 126.8(2) . . ?
C8 N10 H10 116.6 . . ?
C11 N10 H10 116.6 . . ?
C16 C11 C12 118.1(2) . . ?
C16 C11 N10 123.9(2) . . ?
C12 C11 N10 118.0(2) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N15 C14 C13 121.7(2) . . ?
N15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 N15 C14 119.3(2) . . ?
C16 N15 Cu1 122.57(17) . 2_656 ?
C14 N15 Cu1 118.01(17) . 2_656 ?
N15 C16 C11 122.0(2) . . ?
N15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C18 N17 C22 119.1(2) . . ?
C18 N17 Cu1 120.29(17) . . ?
C22 N17 Cu1 120.55(17) . . ?
N17 C18 C19 122.1(2) . . ?
N17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 118.9(2) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 N23 124.5(2) . . ?
C22 C21 C20 118.1(2) . . ?
N23 C21 C20 117.4(2) . . ?
N17 C22 C21 121.9(2) . . ?
N17 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 N23 C21 126.5(2) . . ?
C24 N23 H23 116.7 . . ?
C21 N23 H23 116.7 . . ?
O25 C24 N26 125.4(2) . . ?
O25 C24 N23 123.6(2) . . ?
N26 C24 N23 111.0(2) . . ?
C24 N26 C27 125.7(2) . . ?
C24 N26 H26 117.1 . . ?
C27 N26 H26 117.1 . . ?
C32 C27 N26 123.5(2) . . ?
C32 C27 C28 117.9(2) . . ?
N26 C27 C28 118.6(2) . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
N31 C30 C29 121.3(2) . . ?
N31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 N31 C30 119.4(2) . . ?
C32 N31 Cu1 118.57(17) . 2_656 ?
C30 N31 Cu1 122.00(17) . 2_656 ?
N31 C32 C27 122.2(2) . . ?
N31 C32 H32 118.9 . . ?
C27 C32 H32 118.9 . . ?
O36 Cl33 O34 110.53(12) . 2_556 ?
O36 Cl33 O35 110.88(12) . . ?
O34 Cl33 O35 109.74(12) 2_556 . ?
O36 Cl33 O35 110.88(12) . 1 ?
O34 Cl33 O35 109.74(12) 2_556 1 ?
O36 Cl33 O37 109.25(11) . . ?
O34 Cl33 O37 108.23(11) 2_556 . ?
O35 Cl33 O37 108.15(11) . . ?
O35 Cl33 O37 108.15(11) 1 . ?
O36 Cl33 O37 109.25(11) . 1 ?
O34 Cl33 O37 108.23(11) 2_556 1 ?
O35 Cl33 O37 108.15(11) . 1 ?
O35 Cl33 O37 108.15(11) 1 1 ?
O39 Cl38 O40 111.78(14) . 1 ?
O39 Cl38 O40 111.78(14) . . ?
O39 Cl38 O41 110.28(16) . . ?
O40 Cl38 O41 110.62(15) 1 . ?
O40 Cl38 O41 110.62(15) . . ?
O39 Cl38 O41 110.28(16) . 1 ?
O40 Cl38 O41 110.62(15) 1 1 ?
O40 Cl38 O41 110.62(15) . 1 ?
O39 Cl38 O42 107.80(14) . 4_576 ?
O40 Cl38 O42 108.71(14) 1 4_576 ?
O40 Cl38 O42 108.71(14) . 4_576 ?
O41 Cl38 O42 107.51(16) . 4_576 ?
O41 Cl38 O42 107.51(16) 1 4_576 ?
Cu1 O43 H43B 109.5 . . ?
Cu1 O43 H43A 118(2) . . ?
H43B O43 H43A 131.2 . . ?
H44A O44 H44B 101(4) . . ?
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
Cu1 N31 2.023(2) 2_646 ?
Cu1 N17 2.027(2) . ?
Cu1 N15 2.029(2) 2_646 ?
Cu1 N1 2.032(2) . ?
Cu1 O43 2.3523(19) . ?
N1 C2 1.342(3) . ?
N1 C6 1.343(3) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(3) . ?
C5 N7 1.395(3) . ?
C6 H6 0.9300 . ?
N7 C8 1.384(3) . ?
N7 H7 0.8600 . ?
C8 O9 1.214(3) 1 ?
C8 O9 1.214(3) . ?
C8 N10 1.373(3) . ?
N10 C11 1.395(3) . ?
N10 H10 0.8600 . ?
C11 C16 1.393(3) . ?
C11 C12 1.394(3) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9300 . ?
C14 N15 1.349(3) . ?
C14 H14 0.9300 . ?
N15 C16 1.345(3) . ?
N15 Cu1 2.029(2) 2_656 ?
C16 H16 0.9300 . ?
N17 C18 1.342(3) . ?
N17 C22 1.351(3) . ?
C18 C19 1.387(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(3) . ?
C21 N23 1.391(3) . ?
C22 H22 0.9300 . ?
N23 C24 1.385(3) . ?
N23 H23 0.8600 . ?
C24 O25 1.205(3) . ?
C24 N26 1.378(3) . ?
N26 C27 1.393(3) . ?
N26 H26 0.8600 . ?
C27 C32 1.387(4) . ?
C27 C28 1.402(3) . ?
C28 C29 1.375(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9300 . ?
C30 N31 1.349(3) . ?
C30 H30 0.9300 . ?
N31 C32 1.348(3) . ?
N31 Cu1 2.023(2) 2_656 ?
C32 H32 0.9300 . ?
Cl33 O36 1.4250(18) . ?
Cl33 O34 1.4380(19) 2_556 ?
Cl33 O35 1.4451(19) . ?
Cl33 O35 1.4451(19) 1 ?
Cl33 O37 1.4635(18) . ?
Cl33 O37 1.4635(18) 1 ?
O34 Cl33 1.4380(19) 2_546 ?
Cl38 O39 1.418(2) . ?
Cl38 O40 1.423(2) 1 ?
Cl38 O40 1.423(2) . ?
Cl38 O41 1.435(2) . ?
Cl38 O41 1.435(2) 1 ?
Cl38 O42 1.451(2) 4_576 ?
O42 Cl38 1.451(2) 4_575 ?
O43 H43B 0.8200 . ?
O43 H43A 0.83(3) . ?
O44 H44A 0.80(4) . ?
O44 H44B 0.85(4) . ?
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
N7 H7 O41 0.86 2.18 2.941(3) 147.9 1
N10 H10 O41 0.86 2.10 2.922(3) 158.7 1
N23 H23 O37 0.86 2.08 2.884(3) 155.1 1
N26 H26 O35 0.86 2.19 3.028(3) 163.8 1
O43 H43A O34 0.83(3) 1.99(4) 2.805(3) 167(3) 1
O43 H43B O42 0.82 2.12 2.821(3) 143.8 1
O44 H44A O9 0.80(4) 2.17(4) 2.898(3) 153(4) 1
O44 H44B O37 0.85(4) 2.11(4) 2.930(3) 165(4) 1_655
C2 H2 O34 0.93 2.58 3.505(3) 173.7 1
C6 H6 O44 0.93 2.40 3.139(3) 135.9 1
C12 H12 O40 0.93 2.52 3.380(3) 153.7 1
C13 H13 O36 0.93 2.48 3.325(3) 151.7 2_556
C14 H14 O44 0.93 2.52 3.297(3) 141.6 2_656
C20 H20 O37 0.93 2.54 3.291(3) 138.1 1
C22 H22 O44 0.93 2.45 3.282(3) 148.4 1
C30 H30 O44 0.93 2.42 3.184(3) 139.1 2_656
