#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/11/7011195.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_7011195
loop_
_publ_author_name
'Gajda, Tamás'
'Jancsó, Attila'
'Mikkola, Satu'
'Lönnberg, Harri'
'Sirges, Holger'
_publ_section_title
;
 Crystal structure, solution properties and hydrolytic activity of an
 alkoxo-bridged dinuclear copper(ii) complex, as a ribonuclease model
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1757
_journal_paper_doi               10.1039/b108948j
_journal_year                    2002
_chemical_formula_sum            'C28 H33 Cl2 Cu2 N4 O14 P'
_chemical_formula_weight         878.53
_chemical_name_common            '[Cu2(H-1bpdpo)(DPP)(CH3OH)(ClO4)]ClO4'
_chemical_name_systematic
; 
mu(1,1)-(N,N'-bis(2-pyridylmethyl)-1,3-diaminopropane-2-alkoxo)
mu(1,3)-diphenilphosphato dicopper(II) diperchlorate
;
_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                 91.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2856(15)
_cell_length_b                   32.789(7)
_cell_length_c                   15.008(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      4.27
_cell_volume                     3583.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'STOE IDPS'
_diffrn_measurement_method       '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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27024
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         4.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         270
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+8.2874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                5117
_reflns_number_total             6583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108948j.txt
_cod_data_source_block           '[Cu2(H-1bpdpo)(DPP)(CH3OH)(ClO4)]ClO4'
_cod_original_cell_volume        3583.7(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011195
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 0.22607(8) 0.561100(19) 0.22640(3) 0.04611(18) Uani 1 1 d . . .
Cu2 Cu 0.33672(8) 0.626881(18) 0.40359(4) 0.04607(18) Uani 1 1 d . . .
N1 N 0.2319(6) 0.53261(15) 0.1097(3) 0.0548(11) Uani 1 1 d . . .
N2 N 0.2115(6) 0.50442(13) 0.2728(3) 0.0550(10) Uani 1 1 d . . .
H2B H 0.0889 0.4967 0.2742 0.066 Uiso 1 1 calc R . .
N3 N 0.3558(6) 0.59482(13) 0.5159(3) 0.0508(10) Uani 1 1 d . . .
H3B H 0.2473 0.5983 0.5460 0.061 Uiso 1 1 calc R . .
N4 N 0.4443(6) 0.67023(13) 0.4805(3) 0.0572(11) Uani 1 1 d . . .
O1 O 0.2635(4) 0.57700(10) 0.3483(2) 0.0460(7) Uani 1 1 d . . .
P1 P 0.3085(2) 0.65410(4) 0.20220(9) 0.0616(4) Uani 1 1 d . . .
O2 O 0.2252(5) 0.61537(12) 0.1728(2) 0.0601(9) Uani 1 1 d . . .
O3 O 0.3566(6) 0.66039(11) 0.2979(2) 0.0620(10) Uani 1 1 d . . .
O4 O 0.4911(7) 0.66259(13) 0.1505(3) 0.0841(14) Uani 1 1 d . . .
O5 O 0.1946(12) 0.6917(2) 0.1672(3) 0.152(3) Uani 1 1 d . . .
C1 C 0.2056(8) 0.5487(2) 0.0282(3) 0.0666(15) Uani 1 1 d . . .
H1A H 0.1773 0.5769 0.0230 0.080 Uiso 1 1 calc R . .
C2 C 0.2181(9) 0.5257(3) -0.0486(4) 0.083(2) Uani 1 1 d . . .
H2A H 0.1983 0.5378 -0.1056 0.100 Uiso 1 1 calc R . .
C3 C 0.2590(10) 0.4859(3) -0.0407(5) 0.095(3) Uani 1 1 d . . .
H3A H 0.2689 0.4697 -0.0928 0.114 Uiso 1 1 calc R . .
C4 C 0.2868(9) 0.4683(2) 0.0422(5) 0.082(2) Uani 1 1 d . . .
H4A H 0.3154 0.4401 0.0480 0.098 Uiso 1 1 calc R . .
C5 C 0.2718(7) 0.4929(2) 0.1168(4) 0.0622(14) Uani 1 1 d . . .
C6 C 0.3079(8) 0.47732(18) 0.2106(4) 0.0654(14) Uani 1 1 d . . .
H6A H 0.2620 0.4490 0.2161 0.079 Uiso 1 1 calc R . .
H6B H 0.4414 0.4774 0.2250 0.079 Uiso 1 1 calc R . .
C7 C 0.2905(8) 0.50433(16) 0.3652(3) 0.0581(13) Uani 1 1 d . . .
H7B H 0.4257 0.5013 0.3641 0.070 Uiso 1 1 calc R . .
H7C H 0.2405 0.4811 0.3990 0.070 Uiso 1 1 calc R . .
C8 C 0.2410(7) 0.54442(16) 0.4100(3) 0.0506(11) Uani 1 1 d . . .
H8A H 0.1108 0.5435 0.4291 0.061 Uiso 1 1 calc R . .
C9 C 0.3691(7) 0.55167(15) 0.4908(3) 0.0509(12) Uani 1 1 d . . .
H9A H 0.3328 0.5341 0.5410 0.061 Uiso 1 1 calc R . .
H9B H 0.4970 0.5449 0.4759 0.061 Uiso 1 1 calc R . .
C10 C 0.5060(8) 0.61142(17) 0.5715(4) 0.0591(13) Uani 1 1 d . . .
H10A H 0.6243 0.5994 0.5539 0.071 Uiso 1 1 calc R . .
H10B H 0.4871 0.6047 0.6349 0.071 Uiso 1 1 calc R . .
C11 C 0.5099(8) 0.65690(17) 0.5593(4) 0.0581(13) Uani 1 1 d . . .
C12 C 0.5823(10) 0.6844(2) 0.6218(5) 0.0822(19) Uani 1 1 d . . .
H12A H 0.6290 0.6750 0.6779 0.099 Uiso 1 1 calc R . .
C13 C 0.5856(13) 0.7250(2) 0.6016(6) 0.098(2) Uani 1 1 d . . .
H13A H 0.6330 0.7441 0.6439 0.117 Uiso 1 1 calc R . .
C14 C 0.5206(13) 0.7379(2) 0.5206(6) 0.096(2) Uani 1 1 d . . .
H14A H 0.5252 0.7660 0.5050 0.116 Uiso 1 1 calc R . .
C15 C 0.4487(10) 0.70998(18) 0.4620(4) 0.0757(17) Uani 1 1 d . . .
H15A H 0.4000 0.7192 0.4061 0.091 Uiso 1 1 calc R . .
C16 C 0.5208(11) 0.65436(16) 0.0610(4) 0.0723(19) Uani 1 1 d . . .
C17 C 0.3826(12) 0.6546(2) -0.0029(4) 0.085(2) Uani 1 1 d . . .
H17A H 0.2589 0.6589 0.0129 0.102 Uiso 1 1 calc R . .
C18 C 0.4266(15) 0.6483(2) -0.0913(5) 0.100(3) Uani 1 1 d . . .
H18A H 0.3328 0.6485 -0.1366 0.120 Uiso 1 1 calc R . .
C19 C 0.6043(16) 0.6417(2) -0.1129(5) 0.104(3) Uani 1 1 d . . .
H19A H 0.6341 0.6375 -0.1734 0.125 Uiso 1 1 calc R . .
C20 C 0.7401(15) 0.6413(3) -0.0482(6) 0.110(3) Uani 1 1 d . . .
H20A H 0.8635 0.6365 -0.0642 0.132 Uiso 1 1 calc R . .
C21 C 0.7006(12) 0.6475(2) 0.0391(5) 0.086(2) Uani 1 1 d . . .
H21A H 0.7954 0.6472 0.0839 0.104 Uiso 1 1 calc R . .
C22 C 0.0709(8) 0.71357(15) 0.2150(3) 0.0561(13) Uani 1 1 d . . .
C23 C -0.0732(12) 0.6951(3) 0.2458(5) 0.095(2) Uani 1 1 d . . .
H23A H -0.0835 0.6665 0.2359 0.115 Uiso 1 1 calc R . .
C24 C -0.2040(14) 0.7128(3) 0.2890(6) 0.110(3) Uani 1 1 d . . .
H24A H -0.3108 0.6986 0.3063 0.132 Uiso 1 1 calc R . .
C25 C -0.1776(15) 0.7533(3) 0.3078(6) 0.106(3) Uani 1 1 d . . .
H25A H -0.2682 0.7662 0.3423 0.127 Uiso 1 1 calc R . .
C26 C -0.0361(15) 0.7768(3) 0.2825(6) 0.112(3) Uani 1 1 d . . .
H26A H -0.0240 0.8048 0.2981 0.135 Uiso 1 1 calc R . .
C27 C 0.0979(14) 0.7549(3) 0.2283(7) 0.121(3) Uani 1 1 d . . .
H27A H 0.1990 0.7687 0.2034 0.145 Uiso 1 1 calc R . .
C28 C -0.0296(13) 0.6732(3) 0.4868(6) 0.123(3) Uani 1 1 d . . .
H28A H -0.1638 0.6721 0.4888 0.185 Uiso 1 1 calc R . .
H28B H 0.0078 0.6992 0.4608 0.185 Uiso 1 1 calc R . .
H28C H 0.0233 0.6708 0.5474 0.185 Uiso 1 1 calc R . .
Cl1 Cl -0.25845(16) 0.56539(4) 0.28645(9) 0.0582(3) Uani 1 1 d . . .
O7 O -0.4178(5) 0.55991(16) 0.2301(3) 0.0836(14) Uani 1 1 d . . .
O6 O -0.2226(8) 0.53160(18) 0.3376(5) 0.123(2) Uani 1 1 d . . .
O8 O -0.1068(6) 0.5742(2) 0.2324(3) 0.1092(19) Uani 1 1 d . . .
O9 O -0.2861(7) 0.59892(17) 0.3454(4) 0.1040(17) Uani 1 1 d . . .
O10 O 0.0323(6) 0.64154(15) 0.4352(3) 0.0838(13) Uani 1 1 d . . .
H4C H -0.0577 0.6299 0.4099 0.101 Uiso 1 1 calc R . .
Cl2 Cl 0.0473(2) 0.59879(6) 0.70966(11) 0.0795(5) Uani 1 1 d . . .
O11 O 0.1760(8) 0.6291(2) 0.6904(4) 0.116(2) Uani 1 1 d . A .
O13 O 0.051(2) 0.5896(13) 0.7976(14) 0.193(18) Uani 0.51(2) 1 d P A 1
O14 O -0.1366(14) 0.6143(5) 0.6995(12) 0.106(6) Uani 0.51(2) 1 d P A 1
O12 O 0.065(5) 0.5665(8) 0.662(3) 0.22(2) Uani 0.51(2) 1 d P A 1
O12A O 0.130(4) 0.5649(8) 0.738(2) 0.189(13) Uani 0.49(2) 1 d P A 2
O13A O -0.056(7) 0.6109(7) 0.772(3) 0.28(3) Uani 0.49(2) 1 d P A 2
O14A O -0.020(3) 0.5837(9) 0.6264(12) 0.154(12) Uani 0.49(2) 1 d P A 2
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
O1 Cu1 O2 98.28(15) . . ?
O1 Cu1 N1 164.72(17) . . ?
O2 Cu1 N1 93.75(18) . . ?
O1 Cu1 N2 85.84(15) . . ?
O2 Cu1 N2 175.10(16) . . ?
N1 Cu1 N2 82.65(18) . . ?
O1 Cu1 O8 91.70(16) . . ?
O2 Cu1 O8 82.23(19) . . ?
N1 Cu1 O8 99.27(18) . . ?
N2 Cu1 O8 95.0(2) . . ?
O1 Cu1 O7 82.49(13) . 1_655 ?
O2 Cu1 O7 90.79(17) . 1_655 ?
N1 Cu1 O7 87.98(15) . 1_655 ?
N2 Cu1 O7 92.40(18) . 1_655 ?
O8 Cu1 O7 170.21(19) . 1_655 ?
O1 Cu1 Cu2 23.47(10) . . ?
O2 Cu1 Cu2 75.47(11) . . ?
N1 Cu1 Cu2 161.69(12) . . ?
N2 Cu1 Cu2 108.87(12) . . ?
O8 Cu1 Cu2 93.96(14) . . ?
O7 Cu1 Cu2 77.59(10) 1_655 . ?
O1 Cu2 O3 99.04(14) . . ?
O1 Cu2 N4 166.65(16) . . ?
O3 Cu2 N4 91.84(18) . . ?
O1 Cu2 N3 85.80(15) . . ?
O3 Cu2 N3 171.31(18) . . ?
N4 Cu2 N3 82.47(18) . . ?
O1 Cu2 O10 90.57(16) . . ?
O3 Cu2 O10 98.29(17) . . ?
N4 Cu2 O10 95.51(18) . . ?
N3 Cu2 O10 88.82(18) . . ?
O1 Cu2 Cu1 23.61(9) . . ?
O3 Cu2 Cu1 75.45(11) . . ?
N4 Cu2 Cu1 164.70(13) . . ?
N3 Cu2 Cu1 109.09(12) . . ?
O10 Cu2 Cu1 94.74(12) . . ?
C5 N1 C1 118.7(5) . . ?
C5 N1 Cu1 113.4(3) . . ?
C1 N1 Cu1 127.8(4) . . ?
C6 N2 C7 114.2(5) . . ?
C6 N2 Cu1 108.0(3) . . ?
C7 N2 Cu1 107.8(3) . . ?
C10 N3 C9 116.8(4) . . ?
C10 N3 Cu2 108.7(3) . . ?
C9 N3 Cu2 107.2(3) . . ?
C15 N4 C11 119.6(5) . . ?
C15 N4 Cu2 126.4(4) . . ?
C11 N4 Cu2 114.0(4) . . ?
C8 O1 Cu2 113.4(3) . . ?
C8 O1 Cu1 113.6(3) . . ?
Cu2 O1 Cu1 132.92(17) . . ?
O2 P1 O3 119.6(2) . . ?
O2 P1 O5 111.7(4) . . ?
O3 P1 O5 108.8(3) . . ?
O2 P1 O4 110.5(2) . . ?
O3 P1 O4 105.8(3) . . ?
O5 P1 O4 98.2(4) . . ?
P1 O2 Cu1 131.9(2) . . ?
P1 O3 Cu2 133.8(2) . . ?
C16 O4 P1 126.5(4) . . ?
C22 O5 P1 125.9(4) . . ?
N1 C1 C2 122.4(7) . . ?
C3 C2 C1 118.4(7) . . ?
C2 C3 C4 120.8(7) . . ?
C3 C4 C5 118.0(7) . . ?
N1 C5 C4 121.6(6) . . ?
N1 C5 C6 115.7(5) . . ?
C4 C5 C6 122.6(6) . . ?
N2 C6 C5 108.2(5) . . ?
N2 C7 C8 108.6(4) . . ?
O1 C8 C7 109.1(4) . . ?
O1 C8 C9 108.6(4) . . ?
C7 C8 C9 109.7(4) . . ?
N3 C9 C8 108.1(4) . . ?
N3 C10 C11 108.4(4) . . ?
N4 C11 C12 120.2(6) . . ?
N4 C11 C10 115.2(5) . . ?
C12 C11 C10 124.6(6) . . ?
C13 C12 C11 119.3(7) . . ?
C14 C13 C12 119.6(7) . . ?
C13 C14 C15 119.1(7) . . ?
N4 C15 C14 122.3(7) . . ?
C17 C16 C21 121.2(6) . . ?
C17 C16 O4 122.8(7) . . ?
C21 C16 O4 115.9(7) . . ?
C16 C17 C18 118.8(8) . . ?
C19 C18 C17 119.9(9) . . ?
C18 C19 C20 120.5(7) . . ?
C19 C20 C21 120.8(9) . . ?
C20 C21 C16 118.8(8) . . ?
C23 C22 O5 119.2(7) . . ?
C23 C22 C27 121.0(8) . . ?
O5 C22 C27 119.7(8) . . ?
C24 C23 C22 125.0(9) . . ?
C23 C24 C25 115.8(10) . . ?
C26 C25 C24 126.8(9) . . ?
C25 C26 C27 113.6(8) . . ?
C22 C27 C26 117.6(8) . . ?
O6 Cl1 O8 110.3(4) . . ?
O6 Cl1 O7 111.6(4) . . ?
O8 Cl1 O7 108.7(3) . . ?
O6 Cl1 O9 107.7(4) . . ?
O8 Cl1 O9 108.8(4) . . ?
O7 Cl1 O9 109.6(3) . . ?
Cl1 O8 Cu1 140.2(4) . . ?
C28 O10 Cu2 126.8(5) . . ?
O12 Cl2 O13A 137.0(13) . . ?
O12 Cl2 O12A 55(2) . . ?
O13A Cl2 O12A 107(2) . . ?
O12 Cl2 O13 111(2) . . ?
O13A Cl2 O13 50(2) . . ?
O12A Cl2 O13 60.5(13) . . ?
O12 Cl2 O11 113.0(9) . . ?
O13A Cl2 O11 110.0(11) . . ?
O12A Cl2 O11 111.1(16) . . ?
O13 Cl2 O11 111.5(12) . . ?
O12 Cl2 O14A 43(2) . . ?
O13A Cl2 O14A 124(3) . . ?
O12A Cl2 O14A 97.5(14) . . ?
O13 Cl2 O14A 141.0(17) . . ?
O11 Cl2 O14A 106.4(10) . . ?
O12 Cl2 O14 110.1(19) . . ?
O13A Cl2 O14 53(3) . . ?
O12A Cl2 O14 137.9(17) . . ?
O13 Cl2 O14 100.0(11) . . ?
O11 Cl2 O14 110.8(7) . . ?
O14A Cl2 O14 74.4(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
Cu1 O1 1.914(3) . ?
Cu1 O2 1.953(4) . ?
Cu1 N1 1.987(4) . ?
Cu1 N2 1.989(4) . ?
Cu1 O8 2.468(4) . ?
Cu1 O7 2.594(4) 1_655 ?
Cu1 Cu2 3.4996(10) . ?
Cu2 O1 1.903(3) . ?
Cu2 O3 1.938(3) . ?
Cu2 N4 1.978(5) . ?
Cu2 N3 1.987(4) . ?
Cu2 O10 2.332(4) . ?
N1 C5 1.338(8) . ?
N1 C1 1.340(7) . ?
N2 C6 1.480(7) . ?
N2 C7 1.486(6) . ?
N3 C10 1.462(6) . ?
N3 C9 1.468(6) . ?
N4 C15 1.333(7) . ?
N4 C11 1.336(7) . ?
O1 C8 1.426(5) . ?
P1 O2 1.470(4) . ?
P1 O3 1.483(4) . ?
P1 O5 1.567(5) . ?
P1 O4 1.585(5) . ?
O4 C16 1.393(6) . ?
O5 C22 1.371(7) . ?
C1 C2 1.381(9) . ?
C2 C3 1.345(11) . ?
C3 C4 1.382(11) . ?
C4 C5 1.387(8) . ?
C5 C6 1.514(8) . ?
C7 C8 1.524(8) . ?
C8 C9 1.527(7) . ?
C10 C11 1.503(8) . ?
C11 C12 1.394(8) . ?
C12 C13 1.367(10) . ?
C13 C14 1.359(11) . ?
C14 C15 1.363(10) . ?
C16 C17 1.370(10) . ?
C16 C21 1.378(10) . ?
C17 C18 1.389(9) . ?
C18 C19 1.360(13) . ?
C19 C20 1.365(13) . ?
C20 C21 1.366(10) . ?
C22 C23 1.309(9) . ?
C22 C27 1.383(11) . ?
C23 C24 1.306(11) . ?
C24 C25 1.369(12) . ?
C25 C26 1.350(13) . ?
C26 C27 1.476(13) . ?
C28 O10 1.378(9) . ?
Cl1 O6 1.369(6) . ?
Cl1 O8 1.419(5) . ?
Cl1 O7 1.427(4) . ?
Cl1 O9 1.429(5) . ?
Cl2 O12 1.283(15) . ?
Cl2 O13A 1.284(13) . ?
Cl2 O12A 1.33(2) . ?
Cl2 O13 1.354(15) . ?
Cl2 O11 1.403(5) . ?
Cl2 O14A 1.419(18) . ?
Cl2 O14 1.437(11) . ?
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
N2 H2B O12 0.93 2.55 3.247(19) 131.6 3_566
N2 H2B O12A 0.93 2.57 3.37(3) 143.7 3_566
N3 H3B O14A 0.93 2.37 3.27(3) 161.1 .
N3 H3B O12 0.93 2.46 3.23(2) 141.1 .
O10 H4C O9 0.84 2.15 2.995(7) 179.0 .
