#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179873 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016904.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_7016904
loop_
_publ_author_name
'Liu, Zeng-Chen'
'Yang, Zheng-Yin'
'Li, Tian-Rong'
'Wang, Bao-Dui'
'Li, Yong'
'Qin, Dong-Dong'
'Wang, Ming-Fang'
'Yan, Mi-Hui'
_publ_section_title
;
 An effective Cu(ii) quenching fluorescence sensor in aqueous solution
 and 1D chain coordination polymer framework.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9370
_journal_page_last               9373
_journal_paper_doi               10.1039/c1dt10987a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C37 H31 Cu2 N14 O12'
_chemical_formula_weight         990.84
_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                101.44(3)
_cell_angle_beta                 112.36(3)
_cell_angle_gamma                102.56(3)
_cell_formula_units_Z            2
_cell_length_a                   13.031(3)
_cell_length_b                   14.668(3)
_cell_length_c                   14.887(3)
_cell_measurement_reflns_used    1944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.08
_cell_measurement_theta_min      2.38
_cell_volume                     2440.9(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13165
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9088
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0609
_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)+(0.0753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                4716
_reflns_number_total             9088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10987a.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2440.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016904
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
Cu1 Cu 0.15139(6) 0.51974(4) 0.28609(5) 0.0408(2) Uani 1 1 d .
Cu2 Cu -0.11001(6) 0.94835(4) 0.17705(5) 0.0425(2) Uani 1 1 d .
C1 C 0.1116(5) 0.6214(4) 0.6511(4) 0.0395(13) Uani 1 1 d .
C2 C -0.0794(5) 1.0595(3) 0.4073(4) 0.0371(12) Uani 1 1 d .
C3 C -0.0153(4) 1.1133(3) 0.3633(4) 0.0374(12) Uani 1 1 d .
H3 H 0.0373 1.1758 0.4033 0.045 Uiso 1 1 calc R
C4 C -0.1553(5) 0.9574(4) 0.3538(4) 0.0423(13) Uani 1 1 d .
C5 C 0.1666(5) 0.5464(4) 0.4905(4) 0.0397(13) Uani 1 1 d .
C6 C 0.0636(5) 0.6386(4) 0.5569(4) 0.0431(13) Uani 1 1 d .
H6 H 0.0118 0.6745 0.5475 0.052 Uiso 1 1 calc R
C7 C 0.2937(5) 0.3763(4) 0.2786(4) 0.0387(13) Uani 1 1 d .
C8 C -0.0657(5) 1.1017(4) 0.5022(4) 0.0451(14) Uani 1 1 d .
H12 H -0.0131 1.1650 0.5379 0.054 Uiso 1 1 calc R
C9 C -0.1261(5) 1.0557(4) 0.5503(4) 0.0411(13) Uani 1 1 d .
C10 C 0.0378(5) 0.6287(4) 0.3839(4) 0.0402(13) Uani 1 1 d .
H10 H -0.0148 0.6636 0.3783 0.048 Uiso 1 1 calc R
C11 C 0.0233(5) 1.0943(4) 0.1506(4) 0.0384(13) Uani 1 1 d .
C12 C 0.1864(5) 0.5639(4) 0.6628(4) 0.0427(13) Uani 1 1 d .
C13 C 0.0325(5) 0.5994(4) 0.1518(4) 0.0403(13) Uani 1 1 d .
C14 C 0.0894(5) 0.6051(3) 0.4777(4) 0.0382(12) Uani 1 1 d .
C15 C -0.1999(5) 0.9581(4) 0.4981(4) 0.0457(14) Uani 1 1 d .
C16 C 0.2682(5) 0.2806(4) 0.2273(4) 0.0428(13) Uani 1 1 d .
C17 C -0.0069(5) 0.6335(4) 0.0590(4) 0.0486(15) Uani 1 1 d .
H17A H 0.0611 0.6763 0.0589 0.058 Uiso 1 1 calc R
H17B H -0.0422 0.5768 -0.0018 0.058 Uiso 1 1 calc R
C18 C 0.0776(5) 0.1511(4) 0.0962(4) 0.0498(15) Uani 1 1 d .
H18A H 0.1231 0.1162 0.0737 0.060 Uiso 1 1 calc R
H18B H 0.0156 0.1543 0.0359 0.060 Uiso 1 1 calc R
C19 C -0.2424(5) 0.7302(4) 0.0407(4) 0.0449(14) Uani 1 1 d .
C20 C 0.0865(5) 0.6581(4) 0.7338(4) 0.0536(15) Uani 1 1 d .
H20 H 0.0377 0.6965 0.7282 0.064 Uiso 1 1 calc R
C21 C 0.2345(5) 0.5423(4) 0.7544(4) 0.0496(15) Uani 1 1 d .
H21 H 0.2826 0.5032 0.7622 0.059 Uiso 1 1 calc R
C22 C 0.2091(5) 0.5800(5) 0.8320(4) 0.0570(16) Uani 1 1 d .
H22 H 0.2427 0.5675 0.8937 0.068 Uiso 1 1 calc R
C23 C -0.2084(5) 0.6501(4) 0.0114(4) 0.0427(13) Uani 1 1 d .
C25 C -0.1762(6) 1.0492(5) 0.6891(5) 0.0623(17) Uani 1 1 d .
H25 H -0.1680 1.0786 0.7539 0.075 Uiso 1 1 calc R
C26 C -0.1160(5) 1.1010(4) 0.6484(4) 0.0554(16) Uani 1 1 d .
H26 H -0.0683 1.1658 0.6846 0.067 Uiso 1 1 calc R
C27 C 0.1368(6) 0.6349(4) 0.8225(4) 0.0601(17) Uani 1 1 d .
H27 H 0.1206 0.6576 0.8770 0.072 Uiso 1 1 calc R
C28 C -0.2624(5) 0.9071(4) 0.5407(4) 0.0553(16) Uani 1 1 d .
H28 H -0.3121 0.8427 0.5053 0.066 Uiso 1 1 calc R
C29 C 0.3519(6) 0.2331(5) 0.2465(5) 0.0605(17) Uani 1 1 d .
H29 H 0.3343 0.1679 0.2100 0.073 Uiso 1 1 calc R
C30 C 0.4053(6) 0.4333(5) 0.3550(5) 0.0632(17) Uani 1 1 d .
H30 H 0.4229 0.4992 0.3894 0.076 Uiso 1 1 calc R
C32 C -0.2492(6) 0.9540(5) 0.6360(5) 0.0657(18) Uani 1 1 d .
H32 H -0.2905 0.9206 0.6652 0.079 Uiso 1 1 calc R
C33 C 0.4876(6) 0.3858(5) 0.3762(6) 0.073(2) Uani 1 1 d .
H33 H 0.5628 0.4199 0.4281 0.088 Uiso 1 1 calc R
C34 C -0.2882(7) 0.5589(5) -0.0519(5) 0.074(2) Uani 1 1 d .
H34 H -0.2650 0.5053 -0.0702 0.089 Uiso 1 1 calc R
C35 C 0.4614(7) 0.2873(6) 0.3217(6) 0.075(2) Uani 1 1 d .
H35 H 0.5201 0.2584 0.3373 0.090 Uiso 1 1 calc R
C36 C -0.3581(7) 0.7220(5) 0.0092(6) 0.083(2) Uani 1 1 d .
H36 H -0.3816 0.7746 0.0302 0.099 Uiso 1 1 calc R
C39 C -0.4003(9) 0.5530(6) -0.0848(7) 0.109(3) Uani 1 1 d .
H39 H -0.4570 0.4936 -0.1298 0.131 Uiso 1 1 calc R
C40 C -0.4377(7) 0.6319(7) -0.0552(7) 0.123(4) Uani 1 1 d .
H40 H -0.5175 0.6230 -0.0796 0.147 Uiso 1 1 calc R
C41 C 0.3683(9) 0.7227(7) 0.3977(8) 0.150(4) Uani 1 1 d U
H41A H 0.3240 0.7654 0.3764 0.226 Uiso 1 1 calc R
H41B H 0.4476 0.7514 0.4091 0.226 Uiso 1 1 calc R
H41C H 0.3681 0.7140 0.4598 0.226 Uiso 1 1 calc R
H10D H -0.322(5) 0.994(5) 0.105(4) 0.10(3) Uiso 1 1 d D
N1 N -0.0262(4) 1.0806(3) 0.2736(3) 0.0385(10) Uani 1 1 d .
N2 N 0.0372(4) 1.1441(3) 0.2404(3) 0.0425(11) Uani 1 1 d .
N3 N -0.1418(4) 0.8090(3) 0.1007(3) 0.0417(11) Uani 1 1 d .
N4 N -0.0501(4) 0.7811(3) 0.1084(3) 0.0449(11) Uani 1 1 d .
N5 N -0.0909(4) 0.6858(3) 0.0545(3) 0.0412(11) Uani 1 1 d .
N6 N 0.0616(4) 0.6035(3) 0.3075(3) 0.0407(11) Uani 1 1 d .
N7 N 0.0076(4) 0.6367(3) 0.2254(3) 0.0453(11) Uani 1 1 d .
N8 N 0.2091(4) 0.5292(3) 0.5817(3) 0.0417(11) Uani 1 1 d .
H8 H 0.2542 0.4935 0.5895 0.050 Uiso 1 1 calc R
N9 N 0.1920(4) 0.4014(3) 0.2417(3) 0.0384(10) Uani 1 1 d .
N10 N 0.1082(4) 0.3238(3) 0.1701(3) 0.0399(11) Uani 1 1 d .
N11 N 0.1533(4) 0.2508(3) 0.1611(3) 0.0383(11) Uani 1 1 d .
N12 N -0.2096(4) 0.9143(3) 0.4028(3) 0.0448(11) Uani 1 1 d .
H8A H -0.2542 0.8541 0.3721 0.054 Uiso 1 1 calc R
N14 N 0.7057(5) 0.6668(4) 0.3711(4) 0.0605(14) Uani 1 1 d .
N15 N 0.2618(11) 0.9025(9) 0.0900(8) 0.136(4) Uani 1 1 d .
O1 O -0.1717(3) 0.9067(2) 0.2673(3) 0.0505(10) Uani 1 1 d .
O2 O -0.0333(3) 1.0044(2) 0.1024(3) 0.0511(10) Uani 1 1 d .
O3 O 0.1979(3) 0.5091(3) 0.4253(3) 0.0499(10) Uani 1 1 d .
O4 O 0.0909(3) 0.5393(3) 0.1520(2) 0.0479(10) Uani 1 1 d .
O5 O 0.2041(11) 0.8480(8) 0.0144(9) 0.264(7) Uani 1 1 d .
O6 O 0.2947(13) 0.8704(10) 0.1589(10) 0.270(7) Uani 1 1 d .
O7 O 0.6517(4) 0.7178(3) 0.3258(4) 0.0936(17) Uani 1 1 d .
O8 O 0.6456(4) 0.5847(3) 0.3641(4) 0.0880(16) Uani 1 1 d .
O9 O 0.8125(4) 0.6965(3) 0.4184(4) 0.0779(14) Uani 1 1 d .
O10 O -0.2812(5) 0.9657(4) 0.0799(4) 0.0931(16) Uani 1 1 d D
H10A H -0.2825 0.9697 0.0253 0.140 Uiso 1 1 calc RD
O11 O 0.3206(4) 0.6366(3) 0.3258(4) 0.0937(16) Uani 1 1 d U
O12 O 0.2898(10) 0.9864(7) 0.1030(7) 0.204(5) 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'
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 Cu1 O4 80.89(16) . .
N6 Cu1 O3 91.30(16) . .
O4 Cu1 O3 172.11(15) . .
N6 Cu1 N9 161.29(18) . .
O4 Cu1 N9 95.54(15) . .
O3 Cu1 N9 91.50(15) . .
N6 Cu1 O11 99.16(18) . .
O4 Cu1 O11 87.05(18) . .
O3 Cu1 O11 95.39(18) . .
N9 Cu1 O11 98.99(18) . .
O1 Cu2 O2 172.46(15) . .
O1 Cu2 N1 91.67(15) . .
O2 Cu2 N1 81.15(15) . .
O1 Cu2 N3 91.29(15) . .
O2 Cu2 N3 94.75(16) . .
N1 Cu2 N3 160.51(19) . .
O1 Cu2 O10 91.36(19) . .
O2 Cu2 O10 92.24(19) . .
N1 Cu2 O10 101.0(2) . .
N3 Cu2 O10 98.2(2) . .
C6 C1 C12 117.7(4) . .
C6 C1 C20 123.1(5) . .
C12 C1 C20 119.2(5) . .
C8 C2 C3 120.0(5) . .
C8 C2 C4 118.3(5) . .
C3 C2 C4 121.7(4) . .
N1 C3 C2 124.1(5) . .
N1 C3 H3 118.0 . .
C2 C3 H3 118.0 . .
O1 C4 N12 118.1(5) . .
O1 C4 C2 125.5(5) . .
N12 C4 C2 116.4(4) . .
O3 C5 N8 116.8(5) . .
O3 C5 C14 126.7(5) . .
N8 C5 C14 116.5(4) . .
C14 C6 C1 123.2(5) . .
C14 C6 H6 118.4 . .
C1 C6 H6 118.4 . .
C16 C7 N9 108.1(5) . .
C16 C7 C30 122.3(5) . .
N9 C7 C30 129.6(5) . .
C2 C8 C9 124.0(5) . .
C2 C8 H12 118.0 . .
C9 C8 H12 118.0 . .
C15 C9 C8 117.5(5) . .
C15 C9 C26 118.1(5) . .
C8 C9 C26 124.4(5) . .
N6 C10 C14 123.0(5) . .
N6 C10 H10 118.5 . .
C14 C10 H10 118.5 . .
O2 C11 N2 127.6(5) . .
O2 C11 C18 115.6(4) . 1_565
N2 C11 C18 116.8(4) . 1_565
N8 C12 C21 121.8(5) . .
N8 C12 C1 118.1(5) . .
C21 C12 C1 120.1(5) . .
O4 C13 N7 126.6(5) . .
O4 C13 C17 116.4(4) . .
N7 C13 C17 116.9(5) . .
C6 C14 C5 118.7(5) . .
C6 C14 C10 119.3(5) . .
C5 C14 C10 122.0(4) . .
N12 C15 C28 120.9(5) . .
N12 C15 C9 118.1(5) . .
C28 C15 C9 121.1(5) . .
N11 C16 C7 105.0(5) . .
N11 C16 C29 132.7(5) . .
C7 C16 C29 122.3(6) . .
N5 C17 C13 113.5(4) . .
N5 C17 H17A 108.9 . .
C13 C17 H17A 108.9 . .
N5 C17 H17B 108.9 . .
C13 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
N11 C18 C11 112.5(4) . 1_545
N11 C18 H18A 109.1 . .
C11 C18 H18A 109.1 1_545 .
N11 C18 H18B 109.1 . .
C11 C18 H18B 109.1 1_545 .
H18A C18 H18B 107.8 . .
C36 C19 N3 131.5(6) . .
C36 C19 C23 121.2(6) . .
N3 C19 C23 107.3(5) . .
C27 C20 C1 118.2(6) . .
C27 C20 H20 120.9 . .
C1 C20 H20 120.9 . .
C22 C21 C12 118.6(5) . .
C22 C21 H21 120.7 . .
C12 C21 H21 120.7 . .
C27 C22 C21 122.5(5) . .
C27 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
N5 C23 C34 132.9(6) . .
N5 C23 C19 104.4(5) . .
C34 C23 C19 122.6(6) . .
C26 C25 C32 121.1(5) . .
C26 C25 H25 119.4 . .
C32 C25 H25 119.4 . .
C25 C26 C9 119.7(6) . .
C25 C26 H26 120.1 . .
C9 C26 H26 120.1 . .
C22 C27 C20 121.4(5) . .
C22 C27 H27 119.3 . .
C20 C27 H27 119.3 . .
C32 C28 C15 118.6(6) . .
C32 C28 H28 120.7 . .
C15 C28 H28 120.7 . .
C35 C29 C16 116.3(6) . .
C35 C29 H29 121.9 . .
C16 C29 H29 121.9 . .
C33 C30 C7 115.6(6) . .
C33 C30 H30 122.2 . .
C7 C30 H30 122.2 . .
C25 C32 C28 121.4(6) . .
C25 C32 H32 119.3 . .
C28 C32 H32 119.3 . .
C30 C33 C35 121.9(7) . .
C30 C33 H33 119.0 . .
C35 C33 H33 119.0 . .
C39 C34 C23 115.4(7) . .
C39 C34 H34 122.3 . .
C23 C34 H34 122.3 . .
C29 C35 C33 121.6(6) . .
C29 C35 H35 119.2 . .
C33 C35 H35 119.2 . .
C19 C36 C40 116.3(7) . .
C19 C36 H36 121.9 . .
C40 C36 H36 121.9 . .
C34 C39 C40 123.4(7) . .
C34 C39 H39 118.3 . .
C40 C39 H39 118.3 . .
C36 C40 C39 121.0(8) . .
C36 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
O11 C41 H41A 109.5 . .
O11 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O11 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C3 N1 N2 117.0(4) . .
C3 N1 Cu2 128.8(4) . .
N2 N1 Cu2 114.0(3) . .
C11 N2 N1 107.7(4) . .
N4 N3 C19 109.2(4) . .
N4 N3 Cu2 117.0(3) . .
C19 N3 Cu2 133.8(4) . .
N3 N4 N5 106.9(4) . .
N4 N5 C23 112.2(4) . .
N4 N5 C17 118.3(5) . .
C23 N5 C17 129.1(4) . .
C10 N6 N7 114.8(4) . .
C10 N6 Cu1 129.8(4) . .
N7 N6 Cu1 115.3(3) . .
C13 N7 N6 107.7(4) . .
C5 N8 C12 125.7(5) . .
C5 N8 H8 117.1 . .
C12 N8 H8 117.1 . .
N10 N9 C7 108.0(4) . .
N10 N9 Cu1 118.6(3) . .
C7 N9 Cu1 133.0(3) . .
N9 N10 N11 107.8(4) . .
N10 N11 C16 111.1(4) . .
N10 N11 C18 120.6(5) . .
C16 N11 C18 127.7(4) . .
C4 N12 C15 125.7(5) . .
C4 N12 H8A 117.2 . .
C15 N12 H8A 117.2 . .
O9 N14 O8 122.0(5) . .
O9 N14 O7 120.9(5) . .
O8 N14 O7 117.1(6) . .
O5 N15 O12 123.1(14) . .
O5 N15 O6 115.9(15) . .
O12 N15 O6 121.0(14) . .
C4 O1 Cu2 127.8(3) . .
C11 O2 Cu2 109.4(3) . .
C5 O3 Cu1 126.9(3) . .
C13 O4 Cu1 109.3(3) . .
Cu2 O10 H10D 124(4) . .
Cu2 O10 H10A 109.5 . .
H10D O10 H10A 120.0 . .
C41 O11 Cu1 126.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.932(4) .
Cu1 O4 1.953(3) .
Cu1 O3 1.975(3) .
Cu1 N9 1.985(4) .
Cu1 O11 2.261(5) .
Cu2 O1 1.939(3) .
Cu2 O2 1.940(3) .
Cu2 N1 1.949(4) .
Cu2 N3 1.999(4) .
Cu2 O10 2.252(5) .
C1 C6 1.401(7) .
C1 C12 1.407(7) .
C1 C20 1.426(7) .
C2 C8 1.351(6) .
C2 C3 1.444(6) .
C2 C4 1.461(7) .
C3 N1 1.267(5) .
C3 H3 0.9300 .
C4 O1 1.264(6) .
C4 N12 1.347(6) .
C5 O3 1.263(6) .
C5 N8 1.356(6) .
C5 C14 1.443(7) .
C6 C14 1.374(7) .
C6 H6 0.9300 .
C7 C16 1.358(7) .
C7 N9 1.390(6) .
C7 C30 1.394(8) .
C8 C9 1.405(7) .
C8 H12 0.9300 .
C9 C15 1.403(7) .
C9 C26 1.423(7) .
C10 N6 1.295(6) .
C10 C14 1.450(6) .
C10 H10 0.9300 .
C11 O2 1.263(5) .
C11 N2 1.313(6) .
C11 C18 1.517(7) 1_565
C12 N8 1.377(6) .
C12 C21 1.399(7) .
C13 O4 1.284(6) .
C13 N7 1.310(6) .
C13 C17 1.504(6) .
C15 N12 1.382(6) .
C15 C28 1.393(7) .
C16 N11 1.352(7) .
C16 C29 1.389(8) .
C17 N5 1.456(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N11 1.461(6) .
C18 C11 1.517(7) 1_545
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C36 1.367(8) .
C19 N3 1.375(7) .
C19 C23 1.391(7) .
C20 C27 1.380(8) .
C20 H20 0.9300 .
C21 C22 1.367(7) .
C21 H21 0.9300 .
C22 C27 1.352(8) .
C22 H22 0.9300 .
C23 N5 1.342(6) .
C23 C34 1.382(8) .
C25 C26 1.358(8) .
C25 C32 1.375(8) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C32 1.376(8) .
C28 H28 0.9300 .
C29 C35 1.364(9) .
C29 H29 0.9300 .
C30 C33 1.374(8) .
C30 H30 0.9300 .
C32 H32 0.9300 .
C33 C35 1.404(9) .
C33 H33 0.9300 .
C34 C39 1.329(10) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C40 1.374(10) .
C36 H36 0.9300 .
C39 C40 1.406(11) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 O11 1.321(10) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
N1 N2 1.398(5) .
N3 N4 1.317(5) .
N4 N5 1.337(5) .
N6 N7 1.399(5) .
N8 H8 0.8600 .
N9 N10 1.310(5) .
N10 N11 1.336(5) .
N12 H8A 0.8600 .
N14 O9 1.222(6) .
N14 O8 1.247(6) .
N14 O7 1.256(6) .
N15 O5 1.099(11) .
N15 O12 1.159(11) .
N15 O6 1.184(11) .
O10 H10D 0.881(10) .
O10 H10A 0.8200 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C8 C2 C3 N1 -177.3(5) .
C4 C2 C3 N1 5.9(8) .
C8 C2 C4 O1 -176.1(5) .
C3 C2 C4 O1 0.7(8) .
C8 C2 C4 N12 2.4(7) .
C3 C2 C4 N12 179.2(5) .
C12 C1 C6 C14 -2.3(8) .
C20 C1 C6 C14 178.6(5) .
C3 C2 C8 C9 178.7(5) .
C4 C2 C8 C9 -4.4(8) .
C2 C8 C9 C15 3.7(8) .
C2 C8 C9 C26 -177.2(5) .
C6 C1 C12 N8 0.8(7) .
C20 C1 C12 N8 179.9(5) .
C6 C1 C12 C21 -178.4(5) .
C20 C1 C12 C21 0.7(8) .
C1 C6 C14 C5 2.2(8) .
C1 C6 C14 C10 -178.4(5) .
O3 C5 C14 C6 179.1(5) .
N8 C5 C14 C6 -0.5(7) .
O3 C5 C14 C10 -0.3(8) .
N8 C5 C14 C10 -179.9(5) .
N6 C10 C14 C6 177.0(5) .
N6 C10 C14 C5 -3.6(8) .
C8 C9 C15 N12 -0.9(8) .
C26 C9 C15 N12 180.0(5) .
C8 C9 C15 C28 179.7(5) .
C26 C9 C15 C28 0.5(8) .
N9 C7 C16 N11 0.4(5) .
C30 C7 C16 N11 179.6(5) .
N9 C7 C16 C29 179.9(5) .
C30 C7 C16 C29 -0.9(8) .
O4 C13 C17 N5 168.9(5) .
N7 C13 C17 N5 -13.5(7) .
C6 C1 C20 C27 178.7(5) .
C12 C1 C20 C27 -0.3(8) .
N8 C12 C21 C22 179.4(5) .
C1 C12 C21 C22 -1.4(8) .
C12 C21 C22 C27 1.9(9) .
C36 C19 C23 N5 178.9(5) .
N3 C19 C23 N5 -0.5(5) .
C36 C19 C23 C34 1.1(9) .
N3 C19 C23 C34 -178.3(5) .
C32 C25 C26 C9 -1.5(10) .
C15 C9 C26 C25 0.6(8) .
C8 C9 C26 C25 -178.5(6) .
C21 C22 C27 C20 -1.6(10) .
C1 C20 C27 C22 0.8(9) .
N12 C15 C28 C32 179.7(5) .
C9 C15 C28 C32 -0.9(9) .
N11 C16 C29 C35 -179.2(5) .
C7 C16 C29 C35 1.5(8) .
C16 C7 C30 C33 -0.9(8) .
N9 C7 C30 C33 178.1(5) .
C26 C25 C32 C28 1.1(10) .
C15 C28 C32 C25 0.1(9) .
C7 C30 C33 C35 2.1(9) .
N5 C23 C34 C39 -175.9(7) .
C19 C23 C34 C39 1.3(10) .
C16 C29 C35 C33 -0.3(9) .
C30 C33 C35 C29 -1.6(10) .
N3 C19 C36 C40 177.1(7) .
C23 C19 C36 C40 -2.1(10) .
C23 C34 C39 C40 -2.5(13) .
C19 C36 C40 C39 1.0(13) .
C34 C39 C40 C36 1.4(16) .
C2 C3 N1 N2 176.4(4) .
C2 C3 N1 Cu2 -9.4(8) .
O1 Cu2 N1 C3 5.7(5) .
O2 Cu2 N1 C3 -172.0(5) .
N3 Cu2 N1 C3 -92.9(7) .
O10 Cu2 N1 C3 97.4(5) .
O1 Cu2 N1 N2 -180.0(3) .
O2 Cu2 N1 N2 2.3(3) .
N3 Cu2 N1 N2 81.4(6) .
O10 Cu2 N1 N2 -88.3(4) .
O2 C11 N2 N1 -2.2(8) .
C18 C11 N2 N1 175.6(4) 1_565
C3 N1 N2 C11 174.1(5) .
Cu2 N1 N2 C11 -1.0(5) .
C36 C19 N3 N4 -178.9(6) .
C23 C19 N3 N4 0.4(5) .
C36 C19 N3 Cu2 3.1(9) .
C23 C19 N3 Cu2 -177.6(3) .
O1 Cu2 N3 N4 -113.2(3) .
O2 Cu2 N3 N4 62.3(3) .
N1 Cu2 N3 N4 -14.5(7) .
O10 Cu2 N3 N4 155.3(3) .
O1 Cu2 N3 C19 64.7(5) .
O2 Cu2 N3 C19 -119.8(5) .
N1 Cu2 N3 C19 163.4(5) .
O10 Cu2 N3 C19 -26.9(5) .
C19 N3 N4 N5 -0.2(5) .
Cu2 N3 N4 N5 178.2(3) .
N3 N4 N5 C23 -0.2(5) .
N3 N4 N5 C17 -173.6(4) .
C34 C23 N5 N4 177.9(6) .
C19 C23 N5 N4 0.4(5) .
C34 C23 N5 C17 -9.6(9) .
C19 C23 N5 C17 172.9(4) .
C13 C17 N5 N4 82.0(6) .
C13 C17 N5 C23 -90.1(6) .
C14 C10 N6 N7 -177.2(4) .
C14 C10 N6 Cu1 7.6(8) .
O4 Cu1 N6 C10 172.7(5) .
O3 Cu1 N6 C10 -6.2(5) .
N9 Cu1 N6 C10 92.4(7) .
O11 Cu1 N6 C10 -101.8(5) .
O4 Cu1 N6 N7 -2.5(3) .
O3 Cu1 N6 N7 178.6(3) .
N9 Cu1 N6 N7 -82.8(6) .
O11 Cu1 N6 N7 83.0(4) .
O4 C13 N7 N6 3.2(7) .
C17 C13 N7 N6 -174.1(4) .
C10 N6 N7 C13 -175.3(4) .
Cu1 N6 N7 C13 0.7(5) .
O3 C5 N8 C12 179.4(5) .
C14 C5 N8 C12 -1.0(8) .
C21 C12 N8 C5 -179.9(5) .
C1 C12 N8 C5 0.9(8) .
C16 C7 N9 N10 -0.5(5) .
C30 C7 N9 N10 -179.6(5) .
C16 C7 N9 Cu1 171.9(3) .
C30 C7 N9 Cu1 -7.2(8) .
N6 Cu1 N9 N10 17.7(7) .
O4 Cu1 N9 N10 -60.1(3) .
O3 Cu1 N9 N10 116.3(3) .
O11 Cu1 N9 N10 -148.0(3) .
N6 Cu1 N9 C7 -154.0(5) .
O4 Cu1 N9 C7 128.1(4) .
O3 Cu1 N9 C7 -55.5(4) .
O11 Cu1 N9 C7 40.2(4) .
C7 N9 N10 N11 0.3(5) .
Cu1 N9 N10 N11 -173.3(3) .
N9 N10 N11 C16 -0.1(5) .
N9 N10 N11 C18 172.3(4) .
C7 C16 N11 N10 -0.2(5) .
C29 C16 N11 N10 -179.7(5) .
C7 C16 N11 C18 -171.9(4) .
C29 C16 N11 C18 8.7(9) .
C11 C18 N11 N10 -84.5(6) 1_545
C11 C18 N11 C16 86.5(6) 1_545
O1 C4 N12 C15 178.8(5) .
C2 C4 N12 C15 0.2(8) .
C28 C15 N12 C4 178.5(5) .
C9 C15 N12 C4 -1.0(8) .
N12 C4 O1 Cu2 178.2(3) .
C2 C4 O1 Cu2 -3.4(8) .
O2 Cu2 O1 C4 18.2(15) .
N1 Cu2 O1 C4 0.7(5) .
N3 Cu2 O1 C4 161.5(5) .
O10 Cu2 O1 C4 -100.3(5) .
N2 C11 O2 Cu2 4.1(7) .
C18 C11 O2 Cu2 -173.7(4) 1_565
O1 Cu2 O2 C11 -20.8(14) .
N1 Cu2 O2 C11 -3.1(3) .
N3 Cu2 O2 C11 -163.9(4) .
O10 Cu2 O2 C11 97.6(4) .
N8 C5 O3 Cu1 179.7(3) .
C14 C5 O3 Cu1 0.2(8) .
N6 Cu1 O3 C5 2.2(4) .
O4 Cu1 O3 C5 -6.1(14) .
N9 Cu1 O3 C5 -159.3(4) .
O11 Cu1 O3 C5 101.5(4) .
N7 C13 O4 Cu1 -5.3(7) .
C17 C13 O4 Cu1 172.1(4) .
N6 Cu1 O4 C13 3.8(3) .
O3 Cu1 O4 C13 12.2(13) .
N9 Cu1 O4 C13 165.3(3) .
O11 Cu1 O4 C13 -96.0(4) .
N6 Cu1 O11 C41 36.6(7) .
O4 Cu1 O11 C41 116.8(7) .
O3 Cu1 O11 C41 -55.6(7) .
N9 Cu1 O11 C41 -148.0(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.205 0.331 0.777 11 1 ' '
2 0.233 0.278 0.417 7 0 ' '
3 0.500 1.000 0.880 472 102 ' '
4 0.369 0.396 0.856 6 1 ' '
5 0.650 0.611 0.153 7 1 ' '
6 0.811 0.676 0.231 10 1 ' '
7 0.767 0.722 0.583 7 1 ' '
