#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/18/7221847.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_7221847
loop_
_publ_author_name
'Kounavi, Konstantina A.'
'Kitos, Alexandros A.'
'Moushi, Eleni E.'
'Manos, Manolis J.'
'Papatriantafyllopoulou, Constantina'
'Tasiopoulos, Anastasios J.'
'Perlepes, Spyros P.'
'Nastopoulos, Vassilios'
_publ_section_title
;
 Supramolecular features in the engineering of 3d metal complexes with
 phenyl-substituted imidazoles as ligands: the case of copper(ii)
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7510
_journal_paper_doi               10.1039/C5CE01222H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C64 H56 Cu N8 2+, 2(N O3 1-), 0.6(C H4 O)'
_chemical_formula_sum            'C64.6 H58.4 Cu N10 O6.6'
_chemical_formula_weight         1143.95
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.941(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1830(3)
_cell_length_b                   29.7328(7)
_cell_length_c                   17.7124(5)
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2770
_cell_measurement_theta_min      3.4175
_cell_volume                     5817.8(3)
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21740
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2391
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0667
_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)+(0.1285P)²+11.5481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                4691
_reflns_number_total             6325
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce01222h2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221845--7221855.cif.
;
_cod_original_formula_sum        'C64.60 H58.40 Cu N10 O6.60'
_cod_database_code               7221847
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cu Cu 1.0000 0.210601(17) 0.7500 0.0225(2) Uani 1 2 d S . .
N1A N 0.8750(3) 0.12589(10) 0.90102(18) 0.0333(7) Uani 1 1 d . . .
C2A C 0.9213(3) 0.16364(11) 0.8776(2) 0.0298(8) Uani 1 1 d . . .
H2A H 0.9553 0.1864 0.9100 0.036 Uiso 1 1 calc R . .
N3A N 0.9128(3) 0.16455(9) 0.80205(17) 0.0249(6) Uani 1 1 d . . .
C4A C 0.8557(3) 0.12503(10) 0.7756(2) 0.0247(7) Uani 1 1 d . . .
C5A C 0.8306(3) 0.10077(11) 0.8370(2) 0.0284(8) Uani 1 1 d . . .
C6A C 0.8715(5) 0.11374(15) 0.9807(2) 0.0454(11) Uani 1 1 d . . .
H6A1 H 0.9106 0.1368 1.0137 0.068 Uiso 1 1 calc R . .
H6A2 H 0.9128 0.0857 0.9921 0.068 Uiso 1 1 calc R . .
H6A3 H 0.7888 0.1108 0.9886 0.068 Uiso 1 1 calc R . .
C7A C 0.8268(3) 0.11463(11) 0.6936(2) 0.0258(7) Uani 1 1 d . . .
C8A C 0.7766(3) 0.14757(12) 0.6420(2) 0.0314(8) Uani 1 1 d . . .
H8A H 0.7594 0.1758 0.6602 0.038 Uiso 1 1 calc R . .
C9A C 0.7520(4) 0.13902(14) 0.5647(2) 0.0412(10) Uani 1 1 d . . .
H9A H 0.7208 0.1616 0.5309 0.049 Uiso 1 1 calc R . .
C10A C 0.7741(4) 0.09648(15) 0.5374(2) 0.0429(10) Uani 1 1 d . . .
H10A H 0.7562 0.0903 0.4854 0.051 Uiso 1 1 calc R . .
C11A C 0.8231(4) 0.06315(13) 0.5879(2) 0.0384(9) Uani 1 1 d . . .
H11A H 0.8385 0.0348 0.5695 0.046 Uiso 1 1 calc R . .
C12A C 0.8492(3) 0.07196(11) 0.6655(2) 0.0284(8) Uani 1 1 d . . .
H12A H 0.8816 0.0495 0.6990 0.034 Uiso 1 1 calc R . .
C13A C 0.7649(4) 0.05789(12) 0.8422(2) 0.0336(9) Uani 1 1 d . . .
C14A C 0.6403(5) 0.05752(16) 0.8338(3) 0.0572(14) Uani 1 1 d . . .
H14A H 0.5980 0.0843 0.8239 0.069 Uiso 1 1 calc R . .
C15A C 0.5770(6) 0.01799(19) 0.8399(3) 0.0684(17) Uani 1 1 d . . .
H15A H 0.4930 0.0183 0.8343 0.082 Uiso 1 1 calc R . .
C16A C 0.6397(6) -0.02199(15) 0.8544(3) 0.0614(15) Uani 1 1 d . . .
H16A H 0.5979 -0.0487 0.8589 0.074 Uiso 1 1 calc R . .
C17A C 0.7631(7) -0.02213(17) 0.8621(5) 0.091(3) Uani 1 1 d . . .
H17A H 0.8050 -0.0491 0.8709 0.110 Uiso 1 1 calc R . .
C18A C 0.8271(5) 0.01798(15) 0.8570(4) 0.0716(19) Uani 1 1 d . . .
H18A H 0.9113 0.0177 0.8635 0.086 Uiso 1 1 calc R . .
N1B N 0.7682(3) 0.30176(9) 0.82074(18) 0.0260(6) Uani 1 1 d . . .
C2B C 0.8007(3) 0.26172(11) 0.7960(2) 0.0256(7) Uani 1 1 d . . .
H2B H 0.7464 0.2396 0.7753 0.031 Uiso 1 1 calc R . .
N3B N 0.9195(3) 0.25754(9) 0.80458(16) 0.0232(6) Uani 1 1 d . . .
C4B C 0.9678(3) 0.29738(10) 0.8375(2) 0.0250(7) Uani 1 1 d . . .
C5B C 0.8737(3) 0.32551(11) 0.8481(2) 0.0273(7) Uani 1 1 d . . .
C6B C 0.6427(3) 0.31594(13) 0.8230(3) 0.0377(9) Uani 1 1 d . . .
H6B1 H 0.5898 0.2904 0.8136 0.057 Uiso 1 1 calc R . .
H6B2 H 0.6195 0.3383 0.7844 0.057 Uiso 1 1 calc R . .
H6B3 H 0.6369 0.3283 0.8723 0.057 Uiso 1 1 calc R . .
C7B C 1.0993(3) 0.30296(11) 0.8582(2) 0.0264(7) Uani 1 1 d . . .
C8B C 1.1686(3) 0.26755(12) 0.8945(2) 0.0309(8) Uani 1 1 d . . .
H8B H 1.1303 0.2414 0.9068 0.037 Uiso 1 1 calc R . .
C9B C 1.2935(4) 0.27099(14) 0.9123(2) 0.0369(9) Uani 1 1 d . . .
H9B H 1.3387 0.2472 0.9358 0.044 Uiso 1 1 calc R . .
C10B C 1.3506(4) 0.31034(16) 0.8947(2) 0.0402(10) Uani 1 1 d . . .
H10B H 1.4344 0.3127 0.9061 0.048 Uiso 1 1 calc R . .
C11B C 1.2836(4) 0.34587(14) 0.8605(2) 0.0386(9) Uani 1 1 d . . .
H11B H 1.3224 0.3722 0.8495 0.046 Uiso 1 1 calc R . .
C12B C 1.1573(3) 0.34251(12) 0.8421(2) 0.0316(8) Uani 1 1 d . . .
H12B H 1.1124 0.3666 0.8193 0.038 Uiso 1 1 calc R . .
C13B C 0.8739(3) 0.37061(11) 0.8817(2) 0.0318(8) Uani 1 1 d . . .
C14B C 0.9464(4) 0.37916(13) 0.9515(3) 0.0390(9) Uani 1 1 d . . .
H14B H 0.9937 0.3563 0.9765 0.047 Uiso 1 1 calc R . .
C15B C 0.9485(4) 0.42192(15) 0.9842(3) 0.0473(11) Uani 1 1 d . . .
H15B H 0.9978 0.4276 1.0305 0.057 Uiso 1 1 calc R . .
C16B C 0.8771(4) 0.45570(14) 0.9475(3) 0.0501(13) Uani 1 1 d . . .
H16B H 0.8774 0.4840 0.9698 0.060 Uiso 1 1 calc R . .
C17B C 0.8056(4) 0.44773(13) 0.8782(3) 0.0458(11) Uani 1 1 d . . .
H17B H 0.7581 0.4707 0.8537 0.055 Uiso 1 1 calc R . .
C18B C 0.8046(4) 0.40519(12) 0.8448(3) 0.0381(9) Uani 1 1 d . . .
H18B H 0.7572 0.4000 0.7977 0.046 Uiso 1 1 calc R . .
N1 N 0.0000 0.9341(3) 0.7500 0.083(2) Uani 1 2 d SU . .
O1 O -0.0150(5) 0.91110(18) 0.8060(5) 0.132(2) Uani 1 1 d U . .
O2 O 0.0000 0.97420(18) 0.7500 0.101(2) Uani 1 2 d SU . .
N2 N 0.8917(10) 0.2733(4) 1.0437(6) 0.085(3) Uani 0.50 1 d PDU A -1
O3 O 0.8868(10) 0.2417(3) 1.0009(6) 0.098(3) Uani 0.50 1 d PDU A -1
O4 O 0.7930(11) 0.2854(4) 1.0601(8) 0.110(3) Uani 0.50 1 d PDU A -1
O5 O 0.9795(15) 0.2925(5) 1.0765(11) 0.180(7) Uani 0.50 1 d PDU A -1
C19 C 0.5000 0.1734(5) 0.7500 0.094(5) Uani 0.60 2 d SPU . .
H19A H 0.5071 0.1770 0.8044 0.141 Uiso 0.30 1 calc PR . .
H19B H 0.5549 0.1504 0.7387 0.141 Uiso 0.30 1 calc PR . .
H19C H 0.4186 0.1648 0.7296 0.141 Uiso 0.30 1 calc PR . .
O6 O 0.5285(9) 0.2144(3) 0.7167(7) 0.048(2) Uani 0.30 1 d PU . .
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'
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
N3A Cu N3A 92.97(16) . 2_756
N3A Cu N3B 88.06(11) . .
N3A Cu N3B 177.56(12) 2_756 .
N3A Cu N3B 177.56(12) . 2_756
N3A Cu N3B 88.06(11) 2_756 2_756
N3B Cu N3B 91.00(15) . 2_756
C2A N1A C5A 107.9(3) . .
C2A N1A C6A 125.4(3) . .
C5A N1A C6A 126.7(3) . .
N3A C2A N1A 111.2(3) . .
N3A C2A H2A 124.4 . .
N1A C2A H2A 124.4 . .
C2A N3A C4A 106.3(3) . .
C2A N3A Cu 121.2(2) . .
C4A N3A Cu 131.4(2) . .
C5A C4A N3A 108.6(3) . .
C5A C4A C7A 129.2(3) . .
N3A C4A C7A 122.1(3) . .
C4A C5A N1A 105.9(3) . .
C4A C5A C13A 131.9(3) . .
N1A C5A C13A 122.1(3) . .
N1A C6A H6A1 109.5 . .
N1A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
N1A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C8A C7A C12A 118.6(3) . .
C8A C7A C4A 120.2(3) . .
C12A C7A C4A 121.2(3) . .
C9A C8A C7A 121.3(4) . .
C9A C8A H8A 119.4 . .
C7A C8A H8A 119.4 . .
C8A C9A C10A 119.6(4) . .
C8A C9A H9A 120.2 . .
C10A C9A H9A 120.2 . .
C11A C10A C9A 119.9(4) . .
C11A C10A H10A 120.0 . .
C9A C10A H10A 120.0 . .
C10A C11A C12A 120.3(4) . .
C10A C11A H11A 119.8 . .
C12A C11A H11A 119.8 . .
C11A C12A C7A 120.2(3) . .
C11A C12A H12A 119.9 . .
C7A C12A H12A 119.9 . .
C14A C13A C18A 119.0(4) . .
C14A C13A C5A 120.2(4) . .
C18A C13A C5A 120.7(4) . .
C13A C14A C15A 121.3(5) . .
C13A C14A H14A 119.4 . .
C15A C14A H14A 119.4 . .
C14A C15A C16A 119.6(5) . .
C14A C15A H15A 120.2 . .
C16A C15A H15A 120.2 . .
C17A C16A C15A 119.7(4) . .
C17A C16A H16A 120.1 . .
C15A C16A H16A 120.1 . .
C16A C17A C18A 120.6(5) . .
C16A C17A H17A 119.7 . .
C18A C17A H17A 119.7 . .
C13A C18A C17A 119.7(5) . .
C13A C18A H18A 120.1 . .
C17A C18A H18A 120.1 . .
C2B N1B C5B 107.8(3) . .
C2B N1B C6B 124.9(3) . .
C5B N1B C6B 127.2(3) . .
N3B C2B N1B 111.5(3) . .
N3B C2B H2B 124.3 . .
N1B C2B H2B 124.3 . .
C2B N3B C4B 106.7(3) . .
C2B N3B Cu 122.2(2) . .
C4B N3B Cu 128.6(2) . .
C5B C4B N3B 108.5(3) . .
C5B C4B C7B 130.8(3) . .
N3B C4B C7B 120.6(3) . .
C4B C5B N1B 105.5(3) . .
C4B C5B C13B 131.0(3) . .
N1B C5B C13B 123.5(3) . .
N1B C6B H6B1 109.5 . .
N1B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
N1B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C12B C7B C8B 119.0(3) . .
C12B C7B C4B 121.6(3) . .
C8B C7B C4B 119.3(3) . .
C9B C8B C7B 120.9(3) . .
C9B C8B H8B 119.5 . .
C7B C8B H8B 119.5 . .
C10B C9B C8B 119.5(4) . .
C10B C9B H9B 120.2 . .
C8B C9B H9B 120.2 . .
C11B C10B C9B 120.4(4) . .
C11B C10B H10B 119.8 . .
C9B C10B H10B 119.8 . .
C10B C11B C12B 120.4(4) . .
C10B C11B H11B 119.8 . .
C12B C11B H11B 119.8 . .
C7B C12B C11B 119.8(4) . .
C7B C12B H12B 120.1 . .
C11B C12B H12B 120.1 . .
C18B C13B C14B 119.2(3) . .
C18B C13B C5B 121.4(4) . .
C14B C13B C5B 119.4(4) . .
C15B C14B C13B 120.3(4) . .
C15B C14B H14B 119.9 . .
C13B C14B H14B 119.9 . .
C16B C15B C14B 119.8(4) . .
C16B C15B H15B 120.1 . .
C14B C15B H15B 120.1 . .
C15B C16B C17B 120.5(4) . .
C15B C16B H16B 119.8 . .
C17B C16B H16B 119.8 . .
C16B C17B C18B 119.9(4) . .
C16B C17B H17B 120.0 . .
C18B C17B H17B 120.0 . .
C13B C18B C17B 120.3(4) . .
C13B C18B H18B 119.9 . .
C17B C18B H18B 119.9 . .
O2 N1 O1 123.5(5) . 2_556
O2 N1 O1 123.5(5) . .
O1 N1 O1 113.0(9) 2_556 .
O5 N2 O3 128.9(14) . .
O5 N2 O4 116.0(15) . .
O3 N2 O4 114.8(12) . .
O6 C19 H19A 109.5 . .
O6 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O6 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N3A 1.989(3) .
Cu N3A 1.989(3) 2_756
Cu N3B 1.991(3) .
Cu N3B 1.991(3) 2_756
N1A C2A 1.330(4) .
N1A C5A 1.384(5) .
N1A C6A 1.463(5) .
C2A N3A 1.327(5) .
C2A H2A 0.9300 .
N3A C4A 1.384(4) .
C4A C5A 1.370(5) .
C4A C7A 1.471(5) .
C5A C13A 1.482(5) .
C6A H6A1 0.9600 .
C6A H6A2 0.9600 .
C6A H6A3 0.9600 .
C7A C8A 1.397(5) .
C7A C12A 1.400(5) .
C8A C9A 1.379(6) .
C8A H8A 0.9300 .
C9A C10A 1.390(6) .
C9A H9A 0.9300 .
C10A C11A 1.390(6) .
C10A H10A 0.9300 .
C11A C12A 1.384(5) .
C11A H11A 0.9300 .
C12A H12A 0.9300 .
C13A C14A 1.377(7) .
C13A C18A 1.380(6) .
C14A C15A 1.385(6) .
C14A H14A 0.9300 .
C15A C16A 1.383(8) .
C15A H15A 0.9300 .
C16A C17A 1.366(9) .
C16A H16A 0.9300 .
C17A C18A 1.401(7) .
C17A H17A 0.9300 .
C18A H18A 0.9300 .
N1B C2B 1.338(4) .
N1B C5B 1.395(5) .
N1B C6B 1.472(4) .
C2B N3B 1.318(4) .
C2B H2B 0.9300 .
N3B C4B 1.392(4) .
C4B C5B 1.380(5) .
C4B C7B 1.468(5) .
C5B C13B 1.467(5) .
C6B H6B1 0.9600 .
C6B H6B2 0.9600 .
C6B H6B3 0.9600 .
C7B C12B 1.394(5) .
C7B C8B 1.403(5) .
C8B C9B 1.387(6) .
C8B H8B 0.9300 .
C9B C10B 1.392(6) .
C9B H9B 0.9300 .
C10B C11B 1.380(6) .
C10B H10B 0.9300 .
C11B C12B 1.404(6) .
C11B H11B 0.9300 .
C12B H12B 0.9300 .
C13B C18B 1.388(6) .
C13B C14B 1.393(6) .
C14B C15B 1.396(5) .
C14B H14B 0.9300 .
C15B C16B 1.381(7) .
C15B H15B 0.9300 .
C16B C17B 1.377(8) .
C16B H16B 0.9300 .
C17B C18B 1.396(5) .
C17B H17B 0.9300 .
C18B H18B 0.9300 .
N1 O2 1.194(9) .
N1 O1 1.237(7) 2_556
N1 O1 1.237(7) .
N2 O5 1.204(8) .
N2 O3 1.205(9) .
N2 O4 1.238(9) .
C19 O6 1.412(16) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
