#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:36:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179508 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/05/4340548.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_4340548
loop_
_publ_author_name
'Chakraborty, Prateeti'
'Adhikary, Jaydeep'
'Ghosh, Bipinbihari'
'Sanyal, Ria'
'Chattopadhyay, Shyamal Kumar'
'Bauzá, Antonio'
'Frontera, Antonio'
'Zangrando, Ennio'
'Das, Debasis'
_publ_section_title
;
 Relation between the Catalytic Efficiency of the Synthetic Analogues of
 Catechol Oxidase with Their Electrochemical Property in the Free State
 and Substrate-Bound State.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8257
_journal_page_last               8269
_journal_paper_doi               10.1021/ic5005177
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C22 H33 Cl Cu2 N5 O4, 0.5(N O3), 0.5(N O3), 0.5(H2 O), 0.5(H2 O)'
_chemical_formula_sum            'C22 H35 Cl Cu2 N6 O9'
_chemical_formula_weight         690.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.526(5)
_cell_angle_beta                 103.720(5)
_cell_angle_gamma                106.472(4)
_cell_formula_units_Z            2
_cell_length_a                   9.531(6)
_cell_length_b                   12.534(6)
_cell_length_c                   13.472(7)
_cell_measurement_temperature    296(2)
_cell_volume                     1444.3(14)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (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  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI 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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7223
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.5331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0757
_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)+(0.0350P)²+14.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                2450
_reflns_number_total             4207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5005177_si_001.cif
_cod_data_source_block           1new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340548--4340553.cif.
;
_cod_original_cell_volume        1444.3(13)
_cod_database_code               4340548
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cu1 Cu 0.34515(15) 0.26850(12) 0.22582(11) 0.0506(4) Uani 1 1 d . . .
Cu2 Cu 0.48084(15) 0.09400(12) 0.27727(11) 0.0494(4) Uani 1 1 d . . .
Cl1 Cl -0.3406(4) -0.2507(3) 0.0579(3) 0.0859(12) Uani 1 1 d . . .
O1 O 0.2792(7) 0.0960(6) 0.1968(5) 0.0409(17) Uani 1 1 d . . .
O2 O 0.5438(7) 0.2520(6) 0.2679(6) 0.0498(19) Uani 1 1 d . . .
H2 H 0.5777 0.2379 0.2158 0.060 Uiso 1 1 d R . .
N1 N 0.1341(9) 0.2562(8) 0.1579(7) 0.046(2) Uani 1 1 d . . .
N2 N 0.3901(10) -0.0708(8) 0.2654(6) 0.046(2) Uani 1 1 d . . .
N3 N 0.3958(10) 0.4471(7) 0.2494(7) 0.047(2) Uani 1 1 d . . .
N4 N 0.6884(9) 0.0785(7) 0.3518(6) 0.042(2) Uani 1 1 d . . .
C1 C 0.1415(11) 0.0201(9) 0.1695(7) 0.037(2) Uani 1 1 d . . .
C2 C 0.0053(11) 0.0483(9) 0.1270(8) 0.043(3) Uani 1 1 d . . .
C3 C -0.1380(12) -0.0371(10) 0.0935(8) 0.049(3) Uani 1 1 d . . .
H3 H -0.2249 -0.0189 0.0664 0.059 Uiso 1 1 calc R . .
C4 C -0.1550(13) -0.1492(10) 0.0996(9) 0.057(3) Uani 1 1 d . . .
C5 C -0.0289(13) -0.1788(10) 0.1405(9) 0.059(3) Uani 1 1 d . . .
H5 H -0.0424 -0.2539 0.1457 0.071 Uiso 1 1 calc R . .
C6 C 0.1216(12) -0.0957(9) 0.1749(8) 0.047(3) Uani 1 1 d . . .
C7 C 0.2502(12) -0.1346(9) 0.2218(8) 0.045(3) Uani 1 1 d . . .
H7 H 0.2259 -0.2127 0.2188 0.054 Uiso 1 1 calc R . .
C8 C 0.0162(13) 0.1651(10) 0.1227(8) 0.051(3) Uani 1 1 d . . .
H8 H -0.0754 0.1745 0.0899 0.061 Uiso 1 1 calc R . .
C9 C 0.1164(15) 0.3677(11) 0.1545(10) 0.070(4) Uani 1 1 d . . .
H9A H 0.0164 0.3669 0.1600 0.084 Uiso 1 1 calc R . .
H9B H 0.1257 0.3849 0.0886 0.084 Uiso 1 1 calc R . .
C10 C 0.2411(15) 0.4556(11) 0.2466(12) 0.078(4) Uani 1 1 d . . .
H10A H 0.2203 0.4447 0.3119 0.093 Uiso 1 1 calc R . .
H10B H 0.2420 0.5322 0.2423 0.093 Uiso 1 1 calc R . .
C11 C 0.4502(14) 0.4928(10) 0.1662(9) 0.059(3) Uani 1 1 d . . .
H11A H 0.4506 0.5714 0.1747 0.071 Uiso 1 1 calc R . .
H11B H 0.3792 0.4468 0.0971 0.071 Uiso 1 1 calc R . .
C12 C 0.6118(15) 0.4913(10) 0.1708(10) 0.068(4) Uani 1 1 d . . .
H12A H 0.6114 0.4125 0.1596 0.081 Uiso 1 1 calc R . .
H12B H 0.6427 0.5214 0.1149 0.081 Uiso 1 1 calc R . .
C13 C 0.7249(16) 0.5642(12) 0.2777(11) 0.082(4) Uani 1 1 d . . .
H13A H 0.7330 0.6444 0.2855 0.098 Uiso 1 1 calc R . .
H13B H 0.8256 0.5590 0.2818 0.098 Uiso 1 1 calc R . .
C14 C 0.6730(14) 0.5235(11) 0.3676(10) 0.070(4) Uani 1 1 d . . .
H14A H 0.6802 0.4476 0.3662 0.084 Uiso 1 1 calc R . .
H14B H 0.7407 0.5762 0.4351 0.084 Uiso 1 1 calc R . .
C15 C 0.5094(13) 0.5180(10) 0.3573(9) 0.063(3) Uani 1 1 d . . .
H15A H 0.5065 0.5959 0.3702 0.076 Uiso 1 1 calc R . .
H15B H 0.4774 0.4851 0.4115 0.076 Uiso 1 1 calc R . .
C16 C 0.4981(13) -0.1234(11) 0.3082(9) 0.060(3) Uani 1 1 d . . .
H16A H 0.4709 -0.2011 0.2642 0.072 Uiso 1 1 calc R . .
H16B H 0.4974 -0.1275 0.3792 0.072 Uiso 1 1 calc R . .
C17 C 0.6513(13) -0.0516(10) 0.3104(9) 0.059(3) Uani 1 1 d . . .
H17A H 0.6592 -0.0677 0.2391 0.071 Uiso 1 1 calc R . .
H17B H 0.7280 -0.0741 0.3546 0.071 Uiso 1 1 calc R . .
C18 C 0.8289(13) 0.1459(11) 0.3308(10) 0.063(3) Uani 1 1 d . . .
H18A H 0.8070 0.1344 0.2548 0.076 Uiso 1 1 calc R . .
H18B H 0.9094 0.1149 0.3544 0.076 Uiso 1 1 calc R . .
C19 C 0.8896(13) 0.2748(11) 0.3834(11) 0.068(4) Uani 1 1 d . . .
H19A H 0.8173 0.3093 0.3515 0.081 Uiso 1 1 calc R . .
H19B H 0.9864 0.3095 0.3709 0.081 Uiso 1 1 calc R . .
C20 C 0.9139(14) 0.3010(12) 0.5021(10) 0.076(4) Uani 1 1 d . . .
H20A H 0.9382 0.3830 0.5319 0.091 Uiso 1 1 calc R . .
H20B H 0.9985 0.2788 0.5368 0.091 Uiso 1 1 calc R . .
C21 C 0.7646(15) 0.2318(11) 0.5193(11) 0.075(4) Uani 1 1 d . . .
H21A H 0.7790 0.2452 0.5948 0.090 Uiso 1 1 calc R . .
H21B H 0.6833 0.2596 0.4893 0.090 Uiso 1 1 calc R . .
C22 C 0.7160(13) 0.1043(11) 0.4698(9) 0.061(3) Uani 1 1 d . . .
H22A H 0.6226 0.0647 0.4840 0.073 Uiso 1 1 calc R . .
H22B H 0.7954 0.0755 0.5014 0.073 Uiso 1 1 calc R . .
N5 N 0.3030(11) 0.1976(8) 0.4397(7) 0.053(2) Uani 1 1 d . . .
O3 O 0.2946(10) 0.2721(8) 0.3894(6) 0.072(2) Uani 1 1 d . . .
O4 O 0.3914(10) 0.1408(8) 0.4293(6) 0.071(2) Uani 1 1 d . . .
O5 O 0.2281(13) 0.1833(9) 0.5017(9) 0.102(4) Uani 1 1 d . . .
N6 N 0.590(3) 0.105(2) 0.0411(17) 0.061(6) Uani 0.50 1 d P A 1
O6 O 0.518(2) 0.035(2) 0.0848(14) 0.078(5) Uani 0.50 1 d P . 1
O7 O 0.568(3) 0.066(3) -0.0530(19) 0.116(8) Uani 0.50 1 d P . 1
O8 O 0.6612(10) 0.2018(10) 0.0857(8) 0.076(3) Uani 0.50 1 d P A 1
N7 N -0.134(4) 0.425(2) -0.026(2) 0.077(7) Uani 0.50 1 d P B 1
O9 O -0.040(4) 0.4321(19) -0.0767(18) 0.093(6) Uani 0.50 1 d P . 1
O10 O -0.108(3) 0.507(2) 0.0533(19) 0.096(6) Uani 0.50 1 d P . 1
O11 O -0.2489(15) 0.3454(11) -0.0516(9) 0.110(4) Uani 0.50 1 d P B 1
O1W O 0.6612(10) 0.2018(10) 0.0857(8) 0.076(3) Uani 0.50 1 d P C 2
O2W O -0.2489(15) 0.3454(11) -0.0516(9) 0.110(4) Uani 0.50 1 d P D 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'
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
O2 Cu1 N1 167.6(3) . .
O2 Cu1 O1 80.7(3) . .
N1 Cu1 O1 90.0(3) . .
O2 Cu1 N3 103.9(3) . .
N1 Cu1 N3 85.4(4) . .
O1 Cu1 N3 175.4(3) . .
O2 Cu1 O3 97.2(3) . .
N1 Cu1 O3 90.4(3) . .
O1 Cu1 O3 87.4(3) . .
N3 Cu1 O3 92.9(3) . .
O2 Cu1 Cu2 40.5(2) . .
N1 Cu1 Cu2 131.7(3) . .
O1 Cu1 Cu2 42.04(17) . .
N3 Cu1 Cu2 142.6(2) . .
O3 Cu1 Cu2 83.7(2) . .
O2 Cu2 N2 170.6(3) . .
O2 Cu2 O1 81.0(3) . .
N2 Cu2 O1 90.6(3) . .
O2 Cu2 N4 102.2(3) . .
N2 Cu2 N4 85.9(3) . .
O1 Cu2 N4 175.0(3) . .
O2 Cu2 O4 93.3(3) . .
N2 Cu2 O4 89.8(3) . .
O1 Cu2 O4 83.1(3) . .
N4 Cu2 O4 100.4(3) . .
O2 Cu2 Cu1 40.16(19) . .
N2 Cu2 Cu1 132.5(2) . .
O1 Cu2 Cu1 42.72(19) . .
N4 Cu2 Cu1 141.3(2) . .
O4 Cu2 Cu1 78.3(2) . .
C1 O1 Cu2 131.1(6) . .
C1 O1 Cu1 129.5(6) . .
Cu2 O1 Cu1 95.2(3) . .
Cu1 O2 Cu2 99.4(3) . .
Cu1 O2 H2 112.6 . .
Cu2 O2 H2 94.9 . .
C8 N1 C9 119.4(9) . .
C8 N1 Cu1 127.1(8) . .
C9 N1 Cu1 113.3(7) . .
C7 N2 C16 118.0(9) . .
C7 N2 Cu2 127.3(7) . .
C16 N2 Cu2 114.6(7) . .
C11 N3 C10 111.0(9) . .
C11 N3 C15 108.8(9) . .
C10 N3 C15 108.5(9) . .
C11 N3 Cu1 114.4(7) . .
C10 N3 Cu1 100.3(7) . .
C15 N3 Cu1 113.5(6) . .
C18 N4 C22 108.9(8) . .
C18 N4 C17 111.5(9) . .
C22 N4 C17 107.1(8) . .
C18 N4 Cu2 118.0(6) . .
C22 N4 Cu2 110.2(6) . .
C17 N4 Cu2 100.5(6) . .
O1 C1 C6 120.1(9) . .
O1 C1 C2 121.5(9) . .
C6 C1 C2 118.3(9) . .
C3 C2 C8 119.2(10) . .
C3 C2 C1 119.4(10) . .
C8 C2 C1 121.3(9) . .
C2 C3 C4 121.5(10) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 120.8(11) . .
C5 C4 Cl1 120.8(10) . .
C3 C4 Cl1 118.4(9) . .
C4 C5 C6 120.5(12) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C1 119.5(10) . .
C5 C6 C7 116.7(10) . .
C1 C6 C7 123.7(9) . .
N2 C7 C6 125.9(10) . .
N2 C7 H7 117.1 . .
C6 C7 H7 117.1 . .
N1 C8 C2 128.6(10) . .
N1 C8 H8 115.7 . .
C2 C8 H8 115.7 . .
N1 C9 C10 106.5(9) . .
N1 C9 H9A 110.4 . .
C10 C9 H9A 110.4 . .
N1 C9 H9B 110.4 . .
C10 C9 H9B 110.4 . .
H9A C9 H9B 108.6 . .
C9 C10 N3 111.8(11) . .
C9 C10 H10A 109.3 . .
N3 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
N3 C10 H10B 109.3 . .
H10A C10 H10B 107.9 . .
N3 C11 C12 112.3(9) . .
N3 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
N3 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.9 . .
C13 C12 C11 109.9(11) . .
C13 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
C13 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C12 C13 C14 110.7(11) . .
C12 C13 H13A 109.5 . .
C14 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
C15 C14 C13 111.2(11) . .
C15 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C14 C15 N3 113.7(10) . .
C14 C15 H15A 108.8 . .
N3 C15 H15A 108.8 . .
C14 C15 H15B 108.8 . .
N3 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
N2 C16 C17 107.6(10) . .
N2 C16 H16A 110.2 . .
C17 C16 H16A 110.2 . .
N2 C16 H16B 110.2 . .
C17 C16 H16B 110.2 . .
H16A C16 H16B 108.5 . .
C16 C17 N4 114.6(9) . .
C16 C17 H17A 108.6 . .
N4 C17 H17A 108.6 . .
C16 C17 H17B 108.6 . .
N4 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
N4 C18 C19 115.6(10) . .
N4 C18 H18A 108.4 . .
C19 C18 H18A 108.4 . .
N4 C18 H18B 108.4 . .
C19 C18 H18B 108.4 . .
H18A C18 H18B 107.4 . .
C18 C19 C20 112.0(11) . .
C18 C19 H19A 109.2 . .
C20 C19 H19A 109.2 . .
C18 C19 H19B 109.2 . .
C20 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
C19 C20 C21 107.7(10) . .
C19 C20 H20A 110.2 . .
C21 C20 H20A 110.2 . .
C19 C20 H20B 110.2 . .
C21 C20 H20B 110.2 . .
H20A C20 H20B 108.5 . .
C22 C21 C20 112.8(12) . .
C22 C21 H21A 109.0 . .
C20 C21 H21A 109.0 . .
C22 C21 H21B 109.0 . .
C20 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C21 C22 N4 111.2(10) . .
C21 C22 H22A 109.4 . .
N4 C22 H22A 109.4 . .
C21 C22 H22B 109.4 . .
N4 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
O5 N5 O3 119.2(10) . .
O5 N5 O4 120.2(10) . .
O3 N5 O4 120.6(10) . .
N5 O3 Cu1 124.6(7) . .
N5 O4 Cu2 127.9(7) . .
O8 N6 O7 123(3) . .
O8 N6 O6 123(2) . .
O7 N6 O6 114(3) . .
O7 O6 N6 134(2) 2_655 .
N6 O7 O6 112(2) . 2_655
O11 N7 O9 122(3) . .
O11 N7 O10 119(4) . .
O9 N7 O10 119(3) . .
N7 O9 O10 134(3) . 2_565
N7 O10 O9 105(3) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.925(6) .
Cu1 N1 1.951(8) .
Cu1 O1 2.006(7) .
Cu1 N3 2.097(8) .
Cu1 O3 2.360(8) .
Cu1 Cu2 2.944(2) .
Cu2 O2 1.937(7) .
Cu2 N2 1.959(9) .
Cu2 O1 1.980(6) .
Cu2 N4 2.075(7) .
Cu2 O4 2.437(9) .
Cl1 C4 1.747(12) .
O1 C1 1.303(11) .
O2 H2 0.8496 .
N1 C8 1.271(13) .
N1 C9 1.462(14) .
N2 C7 1.270(13) .
N2 C16 1.438(13) .
N3 C11 1.482(13) .
N3 C10 1.501(15) .
N3 C15 1.520(13) .
N4 C18 1.487(13) .
N4 C22 1.506(13) .
N4 C17 1.531(13) .
C1 C6 1.427(14) .
C1 C2 1.456(13) .
C2 C3 1.385(14) .
C2 C8 1.451(15) .
C3 C4 1.388(15) .
C3 H3 0.9300 .
C4 C5 1.379(15) .
C5 C6 1.421(15) .
C5 H5 0.9300 .
C6 C7 1.491(14) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.491(17) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.532(16) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.516(17) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.529(18) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.512(16) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.471(16) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.518(16) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.520(17) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.536(17) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.503(16) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
N5 O5 1.227(12) .
N5 O3 1.259(11) .
N5 O4 1.263(12) .
N6 O8 1.17(2) .
N6 O7 1.22(3) .
N6 O6 1.28(3) .
O6 O7 1.23(3) 2_655
O7 O6 1.23(3) 2_655
N7 O11 1.18(3) .
N7 O9 1.25(3) .
N7 O10 1.26(3) .
O9 O10 1.32(3) 2_565
O10 O9 1.32(3) 2_565
