#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180474 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/43/7214300.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_7214300
loop_
_publ_author_name
'Das, Lakshmi Kanta'
'Kirillov, Alexander M.'
'Ghosh, Ashutosh'
_publ_section_title
;
 Discrete 0D and polymeric 2D and 3D derivatives assembled from
 [(CuL)2Zn]2+ and dicyanamide blocks (H2L = salen type Schiff bases):
 Genuine supramolecular isomers with distinct topologies
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              3029
_journal_paper_doi               10.1039/c3ce42027b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C38 H32 Cu2 N10 O4 Zn'
_chemical_formula_weight         885.19
_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                 107.1320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3579(15)
_cell_length_b                   10.7877(10)
_cell_length_c                   21.928(2)
_cell_measurement_reflns_used    25201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.3
_cell_volume                     3697.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0593
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25201
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  0.8095
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0379
_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)+(0.0269P)²+1.2059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                4334
_reflns_number_total             6536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42027b2.cif
_cod_data_source_block           2A
_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/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7214300
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
Zn1 Zn 0.74092(3) 0.13723(4) 0.752100(19) 0.03591(13) Uani 1 1 d .
Cu2 Cu 0.81951(3) -0.11601(4) 0.81144(2) 0.03789(13) Uani 1 1 d .
Cu1 Cu 0.63054(3) -0.04519(4) 0.65574(2) 0.04373(14) Uani 1 1 d .
O31 O 0.64179(15) 0.0012(2) 0.74351(11) 0.0428(6) Uani 1 1 d .
O41 O 0.80187(15) -0.0382(2) 0.72881(11) 0.0415(6) Uani 1 1 d .
O61 O 0.80240(15) 0.0525(2) 0.83696(11) 0.0367(6) Uani 1 1 d .
O11 O 0.66662(15) 0.1272(2) 0.65636(11) 0.0416(6) Uani 1 1 d .
N49 N 0.8198(2) -0.2809(3) 0.77264(16) 0.0466(8) Uani 1 1 d .
N1 N 0.6794(2) 0.2799(3) 0.78369(15) 0.0484(9) Uani 1 1 d .
N6 N 0.8370(2) 0.2486(3) 0.74281(16) 0.0515(9) Uani 1 1 d .
N53 N 0.8166(2) -0.1770(3) 0.89604(16) 0.0443(8) Uani 1 1 d .
N23 N 0.6074(2) -0.2194(3) 0.67377(17) 0.0524(9) Uani 1 1 d .
C55 C 0.8647(2) 0.0206(4) 0.94811(17) 0.0429(10) Uani 1 1 d .
C17 C 0.6673(2) 0.1457(4) 0.54845(19) 0.0518(11) Uani 1 1 d .
C59 C 0.8584(2) 0.2250(3) 0.90333(18) 0.0453(10) Uani 1 1 d .
H59 H 0.8432 0.2785 0.8686 0.054 Uiso 1 1 calc R
C30 C 0.6066(2) -0.0531(3) 0.78350(17) 0.0380(9) Uani 1 1 d .
C42 C 0.8423(2) -0.0741(3) 0.68743(17) 0.0374(9) Uani 1 1 d .
C60 C 0.8412(2) 0.0983(3) 0.89437(17) 0.0378(9) Uani 1 1 d .
C29 C 0.6044(2) 0.0073(4) 0.83944(18) 0.0480(10) Uani 1 1 d .
H29 H 0.6293 0.0852 0.8489 0.058 Uiso 1 1 calc R
C43 C 0.8596(2) 0.0102(4) 0.64436(18) 0.0480(10) Uani 1 1 d .
H43 H 0.8434 0.0927 0.6452 0.058 Uiso 1 1 calc R
C47 C 0.8667(2) -0.1985(4) 0.68446(18) 0.0462(10) Uani 1 1 d .
C12 C 0.6733(2) 0.1977(4) 0.60812(19) 0.0438(10) Uani 1 1 d .
C7 C 0.8776(3) 0.3208(4) 0.7269(2) 0.0469(10) Uani 1 1 d .
N19 N 0.6413(2) -0.0726(3) 0.56943(16) 0.0560(10) Uani 1 1 d .
C58 C 0.8979(3) 0.2710(4) 0.96331(19) 0.0555(11) Uani 1 1 d .
H58 H 0.9076 0.3558 0.9683 0.067 Uiso 1 1 calc R
C57 C 0.9231(3) 0.1959(4) 1.0158(2) 0.0635(13) Uani 1 1 d .
H57 H 0.9516 0.2283 1.0557 0.076 Uiso 1 1 calc R
C26 C 0.5315(3) -0.2240(4) 0.8144(2) 0.0616(13) Uani 1 1 d .
H26 H 0.5067 -0.3022 0.8059 0.074 Uiso 1 1 calc R
C25 C 0.5709(2) -0.1724(4) 0.77188(19) 0.0438(10) Uani 1 1 d .
C24 C 0.5781(3) -0.2491(4) 0.7196(2) 0.0545(12) Uani 1 1 d .
H24 H 0.5591 -0.3303 0.7194 0.065 Uiso 1 1 calc R
C28 C 0.5661(3) -0.0471(4) 0.8807(2) 0.0598(12) Uani 1 1 d .
H28 H 0.5656 -0.0054 0.9177 0.072 Uiso 1 1 calc R
C54 C 0.8433(3) -0.1082(4) 0.9453(2) 0.0537(11) Uani 1 1 d .
H54 H 0.8497 -0.1468 0.9843 0.064 Uiso 1 1 calc R
C48 C 0.8475(3) -0.2934(4) 0.7241(2) 0.0544(11) Uani 1 1 d .
H48 H 0.8564 -0.3745 0.7131 0.065 Uiso 1 1 calc R
C52 C 0.7913(3) -0.3045(4) 0.9051(2) 0.0628(13) Uani 1 1 d .
H52A H 0.7296 -0.3119 0.8883 0.075 Uiso 1 1 calc R
H52B H 0.8073 -0.3229 0.9504 0.075 Uiso 1 1 calc R
C13 C 0.6881(3) 0.3245(4) 0.6168(2) 0.0531(11) Uani 1 1 d .
H13 H 0.6900 0.3609 0.6556 0.064 Uiso 1 1 calc R
C18 C 0.6539(3) 0.0152(5) 0.5342(2) 0.0646(13) Uani 1 1 d .
H18 H 0.6546 -0.0082 0.4935 0.078 Uiso 1 1 calc R
C14 C 0.6997(3) 0.3962(4) 0.5682(2) 0.0667(13) Uani 1 1 d .
H14 H 0.7102 0.4805 0.5749 0.080 Uiso 1 1 calc R
C51 C 0.8330(3) -0.3974(4) 0.8722(2) 0.0652(13) Uani 1 1 d .
H51A H 0.8939 -0.3809 0.8841 0.078 Uiso 1 1 calc R
H51B H 0.8252 -0.4798 0.8873 0.078 Uiso 1 1 calc R
C16 C 0.6796(3) 0.2221(5) 0.5001(2) 0.0700(14) Uani 1 1 d .
H16 H 0.6763 0.1876 0.4606 0.084 Uiso 1 1 calc R
C44 C 0.8997(3) -0.0271(4) 0.6012(2) 0.0657(13) Uani 1 1 d .
H44 H 0.9106 0.0306 0.5730 0.079 Uiso 1 1 calc R
C56 C 0.9055(3) 0.0715(4) 1.00797(19) 0.0584(12) Uani 1 1 d .
H56 H 0.9211 0.0197 1.0434 0.070 Uiso 1 1 calc R
C50 C 0.7983(3) -0.3953(3) 0.8011(2) 0.0621(13) Uani 1 1 d .
H50A H 0.8209 -0.4657 0.7838 0.075 Uiso 1 1 calc R
H50B H 0.7366 -0.4039 0.7891 0.075 Uiso 1 1 calc R
C45 C 0.9247(3) -0.1485(5) 0.5983(2) 0.0763(15) Uani 1 1 d .
H45 H 0.9524 -0.1724 0.5688 0.092 Uiso 1 1 calc R
C46 C 0.9080(3) -0.2330(4) 0.6394(2) 0.0665(13) Uani 1 1 d .
H46 H 0.9243 -0.3152 0.6375 0.080 Uiso 1 1 calc R
C27 C 0.5283(3) -0.1627(5) 0.8682(2) 0.0673(14) Uani 1 1 d .
H27 H 0.5014 -0.1980 0.8958 0.081 Uiso 1 1 calc R
C21 C 0.5804(3) -0.2851(4) 0.5632(2) 0.0844(16) Uani 1 1 d .
H21A H 0.5248 -0.2466 0.5564 0.101 Uiso 1 1 calc R
H21B H 0.5722 -0.3593 0.5371 0.101 Uiso 1 1 calc R
C22 C 0.6137(3) -0.3215(4) 0.6309(2) 0.0743(15) Uani 1 1 d .
H22A H 0.5815 -0.3921 0.6388 0.089 Uiso 1 1 calc R
H22B H 0.6730 -0.3464 0.6400 0.089 Uiso 1 1 calc R
C15 C 0.6961(3) 0.3455(5) 0.5097(2) 0.0765(16) Uani 1 1 d .
H15 H 0.7048 0.3947 0.4773 0.092 Uiso 1 1 calc R
C20 C 0.6359(4) -0.1989(5) 0.5412(2) 0.0913(18) Uani 1 1 d .
H20A H 0.6145 -0.1919 0.4951 0.110 Uiso 1 1 calc R
H20B H 0.6930 -0.2337 0.5516 0.110 Uiso 1 1 calc R
C9 C 0.9798(3) 0.4016(3) 0.6856(2) 0.0461(10) Uani 1 1 d .
C2 C 0.6534(3) 0.3619(4) 0.8049(2) 0.0492(11) Uani 1 1 d .
N3 N 0.6302(3) 0.4623(3) 0.8268(2) 0.0917(15) Uani 1 1 d .
N8 N 0.9172(3) 0.4136(3) 0.7108(2) 0.0853(14) Uani 1 1 d .
C4 C 0.5717(3) 0.4692(3) 0.8554(2) 0.0469(11) Uani 1 1 d .
N10 N 1.0341(2) 0.4038(3) 0.66374(16) 0.0542(9) Uani 1 1 d .
N5 N 0.5219(2) 0.4869(3) 0.88108(16) 0.0577(10) Uani 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N6 Zn1 O61 99.63(12) . .
N6 Zn1 N1 93.47(13) . .
O61 Zn1 N1 100.65(11) . .
N6 Zn1 O11 99.64(12) . .
O61 Zn1 O11 150.49(9) . .
N1 Zn1 O11 100.27(11) . .
N6 Zn1 O31 167.70(11) . .
O61 Zn1 O31 86.05(9) . .
N1 Zn1 O31 96.20(11) . .
O11 Zn1 O31 71.18(9) . .
N6 Zn1 O41 93.83(11) . .
O61 Zn1 O41 72.64(9) . .
N1 Zn1 O41 170.84(11) . .
O11 Zn1 O41 83.96(9) . .
O31 Zn1 O41 77.36(9) . .
N6 Zn1 Cu1 128.82(9) . .
O61 Zn1 Cu1 111.84(7) . .
N1 Zn1 Cu1 117.64(9) . .
O11 Zn1 Cu1 39.13(7) . .
O31 Zn1 Cu1 39.19(6) . .
O41 Zn1 Cu1 61.07(6) . .
O41 Cu2 O61 82.53(9) . .
O41 Cu2 N49 90.34(12) . .
O61 Cu2 N49 170.11(12) . .
O41 Cu2 N53 168.46(11) . .
O61 Cu2 N53 89.74(11) . .
N49 Cu2 N53 96.22(13) . .
O41 Cu2 N10 92.22(11) . 2_746
O61 Cu2 N10 94.17(11) . 2_746
N49 Cu2 N10 92.95(12) . 2_746
N53 Cu2 N10 96.89(12) . 2_746
O31 Cu1 O11 78.89(10) . .
O31 Cu1 N19 168.09(12) . .
O11 Cu1 N19 92.14(13) . .
O31 Cu1 N23 90.84(13) . .
O11 Cu1 N23 168.28(12) . .
N19 Cu1 N23 97.21(15) . .
O31 Cu1 N5 94.68(11) . 2_646
O11 Cu1 N5 98.43(11) . 2_646
N19 Cu1 N5 94.37(13) . 2_646
N23 Cu1 N5 87.91(12) . 2_646
O31 Cu1 Zn1 44.42(7) . .
O11 Cu1 Zn1 42.73(7) . .
N19 Cu1 Zn1 123.89(10) . .
N23 Cu1 Zn1 125.56(10) . .
N5 Cu1 Zn1 118.77(8) 2_646 .
C30 O31 Cu1 127.7(2) . .
C30 O31 Zn1 135.2(2) . .
Cu1 O31 Zn1 96.39(10) . .
C42 O41 Cu2 123.0(2) . .
C42 O41 Zn1 137.6(2) . .
Cu2 O41 Zn1 96.04(10) . .
C60 O61 Cu2 123.5(2) . .
C60 O61 Zn1 131.6(2) . .
Cu2 O61 Zn1 103.24(10) . .
C12 O11 Cu1 129.4(2) . .
C12 O11 Zn1 127.3(2) . .
Cu1 O11 Zn1 98.14(10) . .
C48 N49 C50 116.8(3) . .
C48 N49 Cu2 120.0(3) . .
C50 N49 Cu2 122.8(3) . .
C2 N1 Zn1 173.1(3) . .
C7 N6 Zn1 165.5(4) . .
C54 N53 C52 118.1(3) . .
C54 N53 Cu2 120.1(3) . .
C52 N53 Cu2 121.6(3) . .
C24 N23 C22 115.4(4) . .
C24 N23 Cu1 122.3(3) . .
C22 N23 Cu1 122.0(3) . .
C56 C55 C60 119.4(4) . .
C56 C55 C54 117.8(4) . .
C60 C55 C54 122.7(4) . .
C12 C17 C16 119.0(4) . .
C12 C17 C18 123.9(4) . .
C16 C17 C18 117.0(4) . .
C58 C59 C60 120.3(4) . .
O31 C30 C29 120.3(3) . .
O31 C30 C25 121.7(3) . .
C29 C30 C25 118.0(3) . .
O41 C42 C43 120.8(3) . .
O41 C42 C47 121.0(3) . .
C43 C42 C47 118.2(3) . .
O61 C60 C59 121.2(3) . .
O61 C60 C55 120.7(3) . .
C59 C60 C55 118.1(3) . .
C28 C29 C30 120.9(4) . .
C44 C43 C42 120.8(4) . .
C46 C47 C42 119.2(4) . .
C46 C47 C48 118.2(4) . .
C42 C47 C48 122.5(4) . .
O11 C12 C13 120.3(4) . .
O11 C12 C17 120.8(4) . .
C13 C12 C17 118.9(4) . .
N6 C7 N8 172.5(4) . .
C18 N19 C20 115.3(4) . .
C18 N19 Cu1 123.0(3) . .
C20 N19 Cu1 121.7(3) . .
C57 C58 C59 122.1(4) . .
C58 C57 C56 118.3(4) . .
C27 C26 C25 121.7(4) . .
C26 C25 C30 119.5(4) . .
C26 C25 C24 117.6(4) . .
C30 C25 C24 122.7(4) . .
N23 C24 C25 128.2(4) . .
C29 C28 C27 121.2(4) . .
N53 C54 C55 128.4(4) . .
N49 C48 C47 128.4(4) . .
N53 C52 C51 111.9(3) . .
C14 C13 C12 120.3(4) . .
N19 C18 C17 129.3(4) . .
C13 C14 C15 121.4(5) . .
C50 C51 C52 113.8(4) . .
C15 C16 C17 121.5(5) . .
C43 C44 C45 121.5(4) . .
C57 C56 C55 121.7(4) . .
N49 C50 C51 113.0(3) . .
C46 C45 C44 119.0(4) . .
C45 C46 C47 121.3(4) . .
C26 C27 C28 118.7(4) . .
C22 C21 C20 114.6(4) . .
N23 C22 C21 111.6(4) . .
C16 C15 C14 118.9(4) . .
C21 C20 N19 114.0(4) . .
N10 C9 N8 173.1(4) . .
N1 C2 N3 173.4(4) . .
C2 N3 C4 124.9(4) . .
C7 N8 C9 123.8(4) . .
N5 C4 N3 173.6(4) . .
C9 N10 Cu2 142.4(3) . 2_756
C4 N5 Cu1 129.3(3) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N6 2.036(3) .
Zn1 O61 2.051(2) .
Zn1 N1 2.067(3) .
Zn1 O11 2.096(2) .
Zn1 O31 2.154(2) .
Zn1 O41 2.266(2) .
Zn1 Cu1 3.0579(6) .
Cu2 O41 1.940(2) .
Cu2 O61 1.946(2) .
Cu2 N49 1.972(3) .
Cu2 N53 1.982(3) .
Cu2 N10 2.303(4) 2_746
Cu1 O31 1.944(2) .
Cu1 O11 1.949(2) .
Cu1 N19 1.974(3) .
Cu1 N23 1.979(3) .
Cu1 N5 2.409(4) 2_646
O31 C30 1.320(4) .
O41 C42 1.329(4) .
O61 C60 1.327(4) .
O11 C12 1.334(4) .
N49 C48 1.281(5) .
N49 C50 1.471(4) .
N1 C2 1.138(5) .
N6 C7 1.142(5) .
N53 C54 1.276(5) .
N53 C52 1.467(4) .
N23 C24 1.275(5) .
N23 C22 1.472(5) .
C55 C56 1.398(5) .
C55 C60 1.404(5) .
C55 C54 1.430(5) .
C17 C12 1.400(5) .
C17 C16 1.403(5) .
C17 C18 1.445(6) .
C59 C58 1.375(5) .
C59 C60 1.398(5) .
C30 C29 1.398(5) .
C30 C25 1.406(5) .
C42 C43 1.398(5) .
C42 C47 1.406(5) .
C29 C28 1.374(5) .
C43 C44 1.363(5) .
C47 C46 1.401(5) .
C47 C48 1.436(5) .
C12 C13 1.392(5) .
C7 N8 1.297(5) .
N19 C18 1.277(5) .
N19 C20 1.488(5) .
C58 C57 1.368(5) .
C57 C56 1.372(5) .
C26 C27 1.366(6) .
C26 C25 1.397(5) .
C25 C24 1.446(5) .
C28 C27 1.383(6) .
C52 C51 1.510(5) .
C13 C14 1.374(5) .
C14 C15 1.380(6) .
C51 C50 1.494(6) .
C16 C15 1.363(6) .
C44 C45 1.378(6) .
C45 C46 1.366(6) .
C21 C22 1.476(6) .
C21 C20 1.477(6) .
C9 N10 1.128(5) .
C9 N8 1.304(5) .
C2 N3 1.287(5) .
N3 C4 1.291(5) .
C4 N5 1.135(5) .
N10 Cu2 2.303(4) 2_756
N5 Cu1 2.409(4) 2_656
