#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:54:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207308.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_7207308
loop_
_publ_author_name
'Liu, Yunlong'
'Lv, Xin'
'Zhao, Yun'
'Liu, Jing'
'Sun, Yuan-Qiang'
'Wang, Pi'
'Guo, Wei'
_publ_section_title
;
 A Cu(ii)-based chemosensing ensemble bearing rhodamine B fluorophore for
 fluorescence turn-on detection of cyanide
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1747
_journal_paper_doi               10.1039/c1jm15072c
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C78 H80 Cl4 Cu4 N12 O8'
_chemical_formula_weight         1709.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.816(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2737(19)
_cell_length_b                   24.368(4)
_cell_length_c                   12.7780(19)
_cell_measurement_temperature    296(2)
_cell_volume                     3765.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39971
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.7781
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6666
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.426
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0583
_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)+(0.0585P)²+5.8464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                5036
_reflns_number_total             6666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm15072c.txt
_cod_data_source_block           guowei_1
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3765.7(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7207308
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.97108(6) 0.02987(3) 0.89513(5) 0.0348(2) Uani 1 1 d U
Cu2 Cu 1.06454(6) 0.17034(3) 0.68653(5) 0.0360(2) Uani 1 1 d .
Cl1 Cl 0.92233(14) 0.20815(7) 0.58119(14) 0.0571(4) Uani 1 1 d .
Cl2 Cl 1.20452(15) 0.20950(7) 0.62501(14) 0.0598(5) Uani 1 1 d .
N1 N 0.5020(5) -0.1774(2) 0.5871(5) 0.0542(7) Uani 1 1 d U
N2 N 0.5215(4) 0.1894(2) 0.8157(4) 0.0521(6) Uani 1 1 d U
N3 N 1.0000(4) 0.10132(17) 0.7319(3) 0.0335(6) Uani 1 1 d U
N4 N 1.0317(4) 0.09346(17) 0.8420(3) 0.0339(6) Uani 1 1 d U
N5 N 0.8127(6) 0.0810(3) 0.9537(6) 0.0904(14) Uani 1 1 d U
O1 O 0.5251(3) 0.00891(15) 0.6858(3) 0.0420(9) Uani 1 1 d .
O2 O 0.9031(3) 0.02273(14) 0.7460(3) 0.0356(9) Uani 1 1 d .
O4 O 1.1362(3) 0.16931(15) 0.8347(3) 0.0431(10) Uani 1 1 d .
C1 C 0.5718(5) 0.0601(2) 0.6904(5) 0.0396(6) Uani 1 1 d U
C2 C 0.5238(5) 0.0977(2) 0.7471(5) 0.0421(6) Uani 1 1 d U
H2 H 0.4639 0.0877 0.7789 0.051 Uiso 1 1 calc R
C3 C 0.5655(5) 0.1519(2) 0.7575(5) 0.0454(6) Uani 1 1 d U
C4 C 0.6546(5) 0.1644(2) 0.7035(5) 0.0429(6) Uani 1 1 d U
H4 H 0.6820 0.2000 0.7065 0.051 Uiso 1 1 calc R
C5 C 0.7011(5) 0.1262(2) 0.6478(5) 0.0404(6) Uani 1 1 d U
H5 H 0.7598 0.1363 0.6145 0.049 Uiso 1 1 calc R
C6 C 0.6625(5) 0.0710(2) 0.6391(4) 0.0386(6) Uani 1 1 d U
C7 C 0.7049(5) 0.0294(2) 0.5814(4) 0.0375(5) Uani 1 1 d U
C8 C 0.6543(5) -0.0228(2) 0.5757(5) 0.0393(6) Uani 1 1 d U
C9 C 0.5654(5) -0.0323(2) 0.6300(5) 0.0409(6) Uani 1 1 d U
C10 C 0.5137(5) -0.0819(2) 0.6339(5) 0.0441(7) Uani 1 1 d U
H10 H 0.4571 -0.0857 0.6734 0.053 Uiso 1 1 calc R
C11 C 0.5462(5) -0.1270(2) 0.5784(5) 0.0474(6) Uani 1 1 d U
C12 C 0.6327(5) -0.1180(2) 0.5187(5) 0.0440(7) Uani 1 1 d U
H12 H 0.6538 -0.1465 0.4781 0.053 Uiso 1 1 calc R
C13 C 0.6849(5) -0.0691(2) 0.5196(5) 0.0412(6) Uani 1 1 d U
H13 H 0.7431 -0.0656 0.4821 0.049 Uiso 1 1 calc R
C14 C 0.7973(5) 0.0404(2) 0.5231(4) 0.0364(5) Uani 1 1 d U
C15 C 0.7782(5) 0.0326(2) 0.4134(4) 0.0382(6) Uani 1 1 d U
H15 H 0.7100 0.0192 0.3803 0.046 Uiso 1 1 calc R
C16 C 0.8587(5) 0.0444(2) 0.3526(5) 0.0393(6) Uani 1 1 d U
H16 H 0.8446 0.0389 0.2795 0.047 Uiso 1 1 calc R
C17 C 0.9600(5) 0.0643(2) 0.4019(4) 0.0389(6) Uani 1 1 d U
H17 H 1.0140 0.0729 0.3616 0.047 Uiso 1 1 calc R
C18 C 0.9812(5) 0.0714(2) 0.5100(4) 0.0371(6) Uani 1 1 d U
H18 H 1.0499 0.0846 0.5421 0.045 Uiso 1 1 calc R
C19 C 0.9023(5) 0.0593(2) 0.5726(4) 0.0352(5) Uani 1 1 d U
C20 C 0.9346(5) 0.0617(2) 0.6894(4) 0.0335(6) Uani 1 1 d U
C21 C 1.1018(5) 0.1298(2) 0.8884(4) 0.0350(6) Uani 1 1 d U
C22 C 1.1398(5) 0.1276(2) 1.0040(4) 0.0365(6) Uani 1 1 d U
C23 C 1.2071(5) 0.1711(2) 1.0483(4) 0.0382(7) Uani 1 1 d U
H23 H 1.2254 0.1985 1.0036 0.046 Uiso 1 1 calc R
C24 C 1.2468(5) 0.1749(2) 1.1544(4) 0.0403(7) Uani 1 1 d U
H24 H 1.2920 0.2040 1.1817 0.048 Uiso 1 1 calc R
C25 C 1.2179(5) 0.1342(2) 1.2205(5) 0.0409(7) Uani 1 1 d U
H25 H 1.2420 0.1368 1.2934 0.049 Uiso 1 1 calc R
C26 C 1.1550(5) 0.0906(2) 1.1805(4) 0.0397(7) Uani 1 1 d U
H26 H 1.1385 0.0635 1.2266 0.048 Uiso 1 1 calc R
C27 C 1.1144(5) 0.0853(2) 1.0715(4) 0.0376(7) Uani 1 1 d U
C28 C 0.4327(6) -0.1902(3) 0.6764(6) 0.0584(8) Uani 1 1 d U
H28A H 0.4462 -0.2277 0.7009 0.070 Uiso 1 1 calc R
H28B H 0.4547 -0.1658 0.7362 0.070 Uiso 1 1 calc R
C29 C 0.3153(6) -0.1828(3) 0.6341(6) 0.0674(13) Uani 1 1 d U
H29A H 0.3011 -0.1448 0.6167 0.101 Uiso 1 1 calc R
H29B H 0.2722 -0.1939 0.6864 0.101 Uiso 1 1 calc R
H29C H 0.2955 -0.2047 0.5713 0.101 Uiso 1 1 calc R
C30 C 0.5243(6) -0.2237(3) 0.5221(6) 0.0567(8) Uani 1 1 d U
H30A H 0.5453 -0.2102 0.4570 0.068 Uiso 1 1 calc R
H30B H 0.4576 -0.2454 0.5034 0.068 Uiso 1 1 calc R
C31 C 0.6156(6) -0.2592(3) 0.5803(6) 0.0640(12) Uani 1 1 d U
H31A H 0.6841 -0.2394 0.5896 0.096 Uiso 1 1 calc R
H31B H 0.6221 -0.2919 0.5397 0.096 Uiso 1 1 calc R
H31C H 0.5987 -0.2691 0.6485 0.096 Uiso 1 1 calc R
C32 C 0.4319(6) 0.1752(3) 0.8737(5) 0.0555(8) Uani 1 1 d U
H32A H 0.3819 0.1494 0.8323 0.067 Uiso 1 1 calc R
H32B H 0.3902 0.2080 0.8842 0.067 Uiso 1 1 calc R
C33 C 0.4778(6) 0.1503(3) 0.9793(6) 0.0657(12) Uani 1 1 d U
H33A H 0.5137 0.1163 0.9687 0.099 Uiso 1 1 calc R
H33B H 0.4187 0.1437 1.0182 0.099 Uiso 1 1 calc R
H33C H 0.5302 0.1751 1.0187 0.099 Uiso 1 1 calc R
C34 C 0.5619(6) 0.2461(3) 0.8353(6) 0.0560(8) Uani 1 1 d U
H34A H 0.5653 0.2550 0.9098 0.067 Uiso 1 1 calc R
H34B H 0.6361 0.2490 0.8191 0.067 Uiso 1 1 calc R
C35 C 0.4891(6) 0.2858(3) 0.7699(6) 0.0666(12) Uani 1 1 d U
H35A H 0.4919 0.2796 0.6962 0.100 Uiso 1 1 calc R
H35B H 0.5136 0.3225 0.7889 0.100 Uiso 1 1 calc R
H35C H 0.4146 0.2812 0.7819 0.100 Uiso 1 1 calc R
C36 C 0.7696(8) 0.1356(4) 1.1124(8) 0.0967(17) Uani 1 1 d U
H36A H 0.7214 0.1138 1.1473 0.145 Uiso 1 1 calc R
H36B H 0.7335 0.1694 1.0888 0.145 Uiso 1 1 calc R
H36C H 0.8364 0.1433 1.1610 0.145 Uiso 1 1 calc R
C37 C 0.7953(8) 0.1064(4) 1.0237(8) 0.0907(14) Uani 1 1 d U
C39 C 0.6333(9) 0.9797(5) 0.9290(8) 0.118(2) Uani 1 1 d U
H39A H 0.6406 0.9419 0.9104 0.178 Uiso 1 1 calc R
H39B H 0.6845 1.0015 0.8979 0.178 Uiso 1 1 calc R
H39C H 0.5592 0.9919 0.9029 0.178 Uiso 1 1 calc R
C38 C 0.6559(10) 0.9853(6) 1.0401(10) 0.121(2) Uani 1 1 d U
N6 N 0.6743(8) 0.9896(5) 1.1306(8) 0.127(2) Uani 1 1 d U
O3 O 1.0566(3) 0.04012(14) 1.0364(3) 0.0393(9) 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'
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
N4 Cu1 O3 92.59(17) . .
N4 Cu1 O2 81.47(17) . .
O3 Cu1 O2 172.26(16) . .
N4 Cu1 O3 166.95(18) . 3_757
O3 Cu1 O3 78.78(16) . 3_757
O2 Cu1 O3 106.17(14) . 3_757
N4 Cu1 N5 94.1(2) . .
O3 Cu1 N5 89.0(2) . .
O2 Cu1 N5 96.3(2) . .
O3 Cu1 N5 95.5(2) 3_757 .
N4 Cu1 Cu1 131.60(14) . 3_757
O3 Cu1 Cu1 39.74(10) . 3_757
O2 Cu1 Cu1 144.87(11) . 3_757
O3 Cu1 Cu1 39.05(10) 3_757 3_757
N5 Cu1 Cu1 92.94(18) . 3_757
O4 Cu2 N3 80.90(16) . .
O4 Cu2 Cl1 140.79(14) . .
N3 Cu2 Cl1 102.54(14) . .
O4 Cu2 Cl2 95.81(12) . .
N3 Cu2 Cl2 146.84(14) . .
Cl1 Cu2 Cl2 100.55(7) . .
C11 N1 C30 122.6(6) . .
C11 N1 C28 121.1(5) . .
C30 N1 C28 116.1(5) . .
C3 N2 C32 121.7(5) . .
C3 N2 C34 125.0(5) . .
C32 N2 C34 113.1(5) . .
C20 N3 N4 111.0(4) . .
C20 N3 Cu2 138.5(4) . .
N4 N3 Cu2 110.5(3) . .
C21 N4 N3 114.2(4) . .
C21 N4 Cu1 131.4(4) . .
N3 N4 Cu1 114.3(3) . .
C37 N5 Cu1 139.3(8) . .
C1 O1 C9 120.2(4) . .
C20 O2 Cu1 111.2(3) . .
C21 O4 Cu2 113.0(3) . .
C2 C1 O1 114.8(5) . .
C2 C1 C6 124.6(5) . .
O1 C1 C6 120.6(5) . .
C1 C2 C3 119.7(6) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
N2 C3 C2 120.8(6) . .
N2 C3 C4 122.4(5) . .
C2 C3 C4 116.8(5) . .
C5 C4 C3 122.4(5) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
C4 C5 C6 121.7(5) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C1 120.0(5) . .
C7 C6 C5 125.1(5) . .
C1 C6 C5 114.9(5) . .
C6 C7 C8 118.6(5) . .
C6 C7 C14 121.1(5) . .
C8 C7 C14 120.3(5) . .
C9 C8 C7 119.5(5) . .
C9 C8 C13 114.4(5) . .
C7 C8 C13 126.1(5) . .
C10 C9 O1 114.6(5) . .
C10 C9 C8 124.4(5) . .
O1 C9 C8 121.0(5) . .
C9 C10 C11 120.0(6) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
N1 C11 C10 121.0(6) . .
N1 C11 C12 121.9(5) . .
C10 C11 C12 116.9(5) . .
C13 C12 C11 121.7(6) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C8 122.6(6) . .
C12 C13 H13 118.7 . .
C8 C13 H13 118.7 . .
C15 C14 C19 118.6(5) . .
C15 C14 C7 117.9(5) . .
C19 C14 C7 123.4(5) . .
C16 C15 C14 121.4(5) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C17 C16 C15 119.2(5) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C18 C17 C16 120.3(5) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 121.5(5) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C14 118.9(5) . .
C18 C19 C20 118.7(5) . .
C14 C19 C20 122.1(5) . .
O2 C20 N3 122.0(5) . .
O2 C20 C19 118.9(5) . .
N3 C20 C19 119.0(5) . .
O4 C21 N4 121.0(5) . .
O4 C21 C22 118.8(5) . .
N4 C21 C22 120.2(5) . .
C23 C22 C27 118.8(5) . .
C23 C22 C21 116.2(5) . .
C27 C22 C21 125.0(5) . .
C24 C23 C22 122.6(5) . .
C24 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
C23 C24 C25 118.2(5) . .
C23 C24 H24 120.9 . .
C25 C24 H24 120.9 . .
C26 C25 C24 121.1(5) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C27 121.8(5) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
O3 C27 C26 118.9(5) . .
O3 C27 C22 123.6(5) . .
C26 C27 C22 117.5(5) . .
C29 C28 N1 109.2(6) . .
C29 C28 H28A 109.8 . .
N1 C28 H28A 109.8 . .
C29 C28 H28B 109.8 . .
N1 C28 H28B 109.8 . .
H28A C28 H28B 108.3 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N1 C30 C31 111.2(6) . .
N1 C30 H30A 109.4 . .
C31 C30 H30A 109.4 . .
N1 C30 H30B 109.4 . .
C31 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N2 C32 C33 110.5(6) . .
N2 C32 H32A 109.5 . .
C33 C32 H32A 109.5 . .
N2 C32 H32B 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 N2 111.4(6) . .
C35 C34 H34A 109.4 . .
N2 C34 H34A 109.4 . .
C35 C34 H34B 109.4 . .
N2 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C37 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N5 C37 C36 176.7(11) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N6 C38 C39 179.7(16) . .
C27 O3 Cu1 125.8(3) . .
C27 O3 Cu1 132.9(3) . 3_757
Cu1 O3 Cu1 101.22(16) . 3_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.894(4) .
Cu1 O3 1.943(4) .
Cu1 O2 1.954(4) .
Cu1 O3 1.972(3) 3_757
Cu1 N5 2.527(8) .
Cu1 Cu1 3.0261(13) 3_757
Cu2 O4 1.948(4) .
Cu2 N3 1.987(4) .
Cu2 Cl1 2.2150(17) .
Cu2 Cl2 2.2228(17) .
N1 C11 1.354(8) .
N1 C30 1.454(8) .
N1 C28 1.565(9) .
N2 C3 1.348(7) .
N2 C32 1.468(8) .
N2 C34 1.476(8) .
N3 C20 1.313(7) .
N3 N4 1.408(6) .
N4 C21 1.305(7) .
N5 C37 1.137(10) .
O1 C1 1.370(7) .
O1 C9 1.371(6) .
O2 C20 1.291(6) .
O4 C21 1.293(6) .
C1 C2 1.362(8) .
C1 C6 1.410(8) .
C2 C3 1.415(8) .
C2 H2 0.9300 .
C3 C4 1.422(8) .
C4 C5 1.355(8) .
C4 H4 0.9300 .
C5 C6 1.424(8) .
C5 H5 0.9300 .
C6 C7 1.406(7) .
C7 C8 1.412(8) .
C7 C14 1.483(8) .
C8 C9 1.409(8) .
C8 C13 1.420(7) .
C9 C10 1.371(8) .
C10 C11 1.402(8) .
C10 H10 0.9300 .
C11 C12 1.426(8) .
C12 C13 1.353(8) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.393(8) .
C14 C19 1.414(8) .
C15 C16 1.388(8) .
C15 H15 0.9300 .
C16 C17 1.383(8) .
C16 H16 0.9300 .
C17 C18 1.373(8) .
C17 H17 0.9300 .
C18 C19 1.388(7) .
C18 H18 0.9300 .
C19 C20 1.478(7) .
C21 C22 1.473(7) .
C22 C23 1.402(8) .
C22 C27 1.413(7) .
C23 C24 1.363(8) .
C23 H23 0.9300 .
C24 C25 1.387(8) .
C24 H24 0.9300 .
C25 C26 1.362(8) .
C25 H25 0.9300 .
C26 C27 1.403(8) .
C26 H26 0.9300 .
C27 O3 1.346(6) .
C28 C29 1.462(10) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.509(9) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.499(10) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.475(10) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.418(12) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C39 C38 1.406(14) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C38 N6 1.144(13) .
O3 Cu1 1.972(3) 3_757
