#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304566.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_4304566
loop_
_publ_author_name
'Danfeng Weng'
'Weihua Mu'
'Xiangjun Zheng'
'Decai Fang'
'Linpei Jin'
_publ_section_title
;
Hydrothermal In Situ Synthesis and Characterization of Cu(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1249
_journal_page_last               1251
_journal_paper_doi               10.1021/ic702107e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C30 H30 Cu3 N10 O17'
_chemical_formula_weight         993.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 105.035(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.114(4)
_cell_length_b                   16.830(3)
_cell_length_c                   10.4238(18)
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.19
_cell_measurement_theta_min      2.42
_cell_volume                     3746.7(12)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10496
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.726015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0420
_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)+(0.0401P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                3551
_reflns_number_total             5064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702107e-file003_1.cif
_cod_data_source_block           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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3746.6(11)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4304566
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'
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 0.29074(5) 0.29275(6) 0.66460(8) 0.0340(3) Uani 1 1 d . . .
Cu2 Cu 0.38187(6) 0.00253(7) 0.88498(11) 0.0352(2) Uani 1 1 d . . .
Cu3 Cu 0.45290(4) -0.28857(6) 1.13092(8) 0.0321(3) Uani 1 1 d . . .
O1 O 0.3599(3) 0.3058(3) 0.8181(6) 0.0382(16) Uani 1 1 d . . .
O2 O 0.3037(3) 0.1796(3) 0.6499(6) 0.0380(17) Uani 1 1 d . . .
O3 O 0.3346(3) 0.0601(3) 0.7288(5) 0.0340(14) Uani 1 1 d . . .
O4 O 0.4318(3) -0.0550(3) 1.0401(5) 0.0337(14) Uani 1 1 d . . .
O5 O 0.4522(3) -0.1734(3) 1.1248(6) 0.0386(15) Uani 1 1 d . . .
O6 O 0.3828(3) -0.2988(3) 0.9771(7) 0.0401(17) Uani 1 1 d . . .
O7 O 0.2249(4) 0.2655(4) 0.7980(7) 0.068(2) Uani 1 1 d . . .
H7A H 0.1858 0.2600 0.7637 0.082 Uiso 1 1 d R . .
H7B H 0.2397 0.2610 0.8815 0.082 Uiso 1 1 d R . .
O8 O 0.2875(4) -0.0153(4) 0.9556(6) 0.076(2) Uani 1 1 d . . .
H8A H 0.2864 -0.0360 1.0292 0.091 Uiso 1 1 d R . .
H8B H 0.2572 0.0149 0.9183 0.091 Uiso 1 1 d R . .
O9 O 0.4788(3) 0.0201(3) 0.8212(6) 0.0544(18) Uani 1 1 d . . .
H9A H 0.5044 -0.0203 0.8321 0.065 Uiso 1 1 d R . .
H9B H 0.4776 0.0518 0.7559 0.065 Uiso 1 1 d R . .
O10 O 0.5250(4) -0.2966(4) 1.0055(7) 0.063(2) Uani 1 1 d . . .
H10A H 0.5639 -0.2977 1.0435 0.076 Uiso 1 1 d R . .
H10B H 0.5124 -0.2984 0.9213 0.076 Uiso 1 1 d R . .
N1 N 0.2285(4) 0.2950(4) 0.4882(7) 0.038(2) Uani 1 1 d . . .
N2 N 0.2792(4) 0.4097(4) 0.6459(7) 0.0338(18) Uani 1 1 d . . .
N3 N 0.3980(3) 0.1120(4) 0.9580(7) 0.0283(18) Uani 1 1 d . . .
N4 N 0.4137(4) 0.2712(4) 1.0225(9) 0.042(2) Uani 1 1 d . . .
N5 N 0.3575(4) -0.1073(4) 0.8181(7) 0.0324(19) Uani 1 1 d . . .
N6 N 0.3227(4) -0.2647(4) 0.7737(8) 0.0356(19) Uani 1 1 d . . .
N7 N 0.5083(4) -0.2865(4) 1.3163(7) 0.0320(18) Uani 1 1 d . . .
N8 N 0.4561(4) -0.4040(4) 1.1671(7) 0.036(2) Uani 1 1 d . . .
C1 C 0.2048(5) 0.2331(6) 0.4129(11) 0.045(3) Uani 1 1 d . . .
H1 H 0.2176 0.1826 0.4446 0.053 Uiso 1 1 calc R . .
C2 C 0.1633(5) 0.2392(7) 0.2931(12) 0.061(3) Uani 1 1 d . . .
H2 H 0.1473 0.1939 0.2451 0.073 Uiso 1 1 calc R . .
C3 C 0.1452(5) 0.3127(7) 0.2438(9) 0.057(3) Uani 1 1 d . . .
H3 H 0.1183 0.3185 0.1595 0.068 Uiso 1 1 calc R . .
C4 C 0.1674(5) 0.3784(6) 0.3201(9) 0.056(3) Uani 1 1 d . . .
H4 H 0.1540 0.4291 0.2899 0.067 Uiso 1 1 calc R . .
C5 C 0.2093(4) 0.3683(5) 0.4411(9) 0.039(2) Uani 1 1 d . . .
C6 C 0.2398(4) 0.4339(5) 0.5317(9) 0.035(2) Uani 1 1 d . . .
C7 C 0.2277(5) 0.5140(5) 0.5050(10) 0.055(3) Uani 1 1 d . . .
H7 H 0.1998 0.5300 0.4262 0.066 Uiso 1 1 calc R . .
C8 C 0.2575(5) 0.5692(6) 0.5968(10) 0.059(3) Uani 1 1 d . . .
H8 H 0.2499 0.6230 0.5801 0.070 Uiso 1 1 calc R . .
C9 C 0.2982(5) 0.5452(5) 0.7127(10) 0.049(3) Uani 1 1 d . . .
H9 H 0.3196 0.5819 0.7747 0.059 Uiso 1 1 calc R . .
C10 C 0.3065(5) 0.4644(5) 0.7344(10) 0.043(3) Uani 1 1 d . . .
H10 H 0.3324 0.4474 0.8149 0.051 Uiso 1 1 calc R . .
C11 C 0.3341(5) 0.1340(5) 0.7423(9) 0.032(2) Uani 1 1 d . . .
C12 C 0.3715(4) 0.1671(5) 0.8699(9) 0.026(2) Uani 1 1 d . . .
C13 C 0.3797(5) 0.2492(6) 0.8993(9) 0.030(2) Uani 1 1 d . . .
C14 C 0.4397(5) 0.2148(5) 1.1060(10) 0.037(3) Uani 1 1 d . . .
H14 H 0.4632 0.2297 1.1900 0.044 Uiso 1 1 calc R . .
C15 C 0.4340(5) 0.1333(5) 1.0756(10) 0.038(3) Uani 1 1 d . . .
H15 H 0.4547 0.0954 1.1362 0.045 Uiso 1 1 calc R . .
C16 C 0.4250(4) -0.1304(5) 1.0323(9) 0.031(2) Uani 1 1 d . . .
C17 C 0.3826(5) -0.1631(5) 0.9108(8) 0.030(2) Uani 1 1 d . . .
C18 C 0.3630(4) -0.2444(6) 0.8888(9) 0.030(2) Uani 1 1 d . . .
C19 C 0.2995(5) -0.2075(5) 0.6860(11) 0.043(3) Uani 1 1 d . . .
H19 H 0.2705 -0.2212 0.6072 0.052 Uiso 1 1 calc R . .
C20 C 0.3166(4) -0.1290(5) 0.7073(9) 0.037(3) Uani 1 1 d . . .
H20 H 0.2993 -0.0911 0.6433 0.044 Uiso 1 1 calc R . .
C21 C 0.5311(5) -0.2209(5) 1.3859(10) 0.038(2) Uani 1 1 d . . .
H21 H 0.5216 -0.1711 1.3471 0.045 Uiso 1 1 calc R . .
C22 C 0.5685(5) -0.2264(6) 1.5142(10) 0.049(3) Uani 1 1 d . . .
H22 H 0.5844 -0.1806 1.5608 0.058 Uiso 1 1 calc R . .
C23 C 0.5821(5) -0.3000(6) 1.5734(10) 0.058(3) Uani 1 1 d . . .
H23 H 0.6071 -0.3048 1.6598 0.069 Uiso 1 1 calc R . .
C24 C 0.5575(4) -0.3659(5) 1.5007(9) 0.048(2) Uani 1 1 d . . .
H24 H 0.5656 -0.4160 1.5389 0.057 Uiso 1 1 calc R . .
C25 C 0.5209(4) -0.3589(5) 1.3712(8) 0.033(2) Uani 1 1 d . . .
C26 C 0.4912(4) -0.4253(5) 1.2858(9) 0.035(2) Uani 1 1 d . . .
C27 C 0.4991(4) -0.5050(5) 1.3238(9) 0.045(2) Uani 1 1 d . . .
H27 H 0.5240 -0.5190 1.4072 0.053 Uiso 1 1 calc R . .
C28 C 0.4698(5) -0.5622(5) 1.2363(10) 0.051(3) Uani 1 1 d . . .
H28 H 0.4741 -0.6156 1.2598 0.062 Uiso 1 1 calc R . .
C29 C 0.4336(6) -0.5397(5) 1.1123(11) 0.055(3) Uani 1 1 d . . .
H29 H 0.4139 -0.5780 1.0515 0.066 Uiso 1 1 calc R . .
C30 C 0.4272(5) -0.4609(5) 1.0798(9) 0.042(3) Uani 1 1 d . . .
H30 H 0.4026 -0.4459 0.9967 0.050 Uiso 1 1 calc R . .
N9 N 0.1417(5) 0.0507(5) 0.1024(11) 0.069(3) Uani 1 1 d . . .
O11 O 0.1834(4) 0.0015(5) 0.1076(8) 0.097(2) Uani 1 1 d . . .
O12 O 0.1086(5) 0.0418(5) 0.1749(9) 0.115(3) Uani 1 1 d . . .
O13 O 0.1313(5) 0.1053(5) 0.0205(9) 0.098(3) Uani 1 1 d . . .
N10 N 0.0866(5) 0.3611(5) 0.8567(8) 0.063(2) Uani 1 1 d . . .
O14 O 0.1216(5) 0.3049(6) 0.8945(9) 0.136(4) Uani 1 1 d . . .
O15 O 0.0382(4) 0.3661(5) 0.8904(8) 0.092(3) Uani 1 1 d . . .
O16 O 0.1025(4) 0.4100(5) 0.7860(8) 0.111(3) Uani 1 1 d . . .
O17 O 0.1994(4) 0.1052(5) 0.8306(8) 0.097(3) Uani 1 1 d D . .
H17A H 0.1658 0.0981 0.7653 0.117 Uiso 1 1 d RD . .
H17B H 0.1937 0.1459 0.8854 0.117 Uiso 1 1 d RD . .
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
_geom_angle_publ_flag
O1 Cu1 O2 94.4(3) . . ?
O1 Cu1 N2 91.3(3) . . ?
O2 Cu1 N2 169.5(3) . . ?
O1 Cu1 N1 168.2(3) . . ?
O2 Cu1 N1 91.5(3) . . ?
N2 Cu1 N1 81.4(3) . . ?
O1 Cu1 O7 90.7(3) . . ?
O2 Cu1 O7 88.9(2) . . ?
N2 Cu1 O7 99.8(3) . . ?
N1 Cu1 O7 99.6(3) . . ?
O3 Cu2 O4 178.2(2) . . ?
O3 Cu2 N3 82.1(3) . . ?
O4 Cu2 N3 97.8(3) . . ?
O3 Cu2 N5 97.5(3) . . ?
O4 Cu2 N5 82.8(3) . . ?
N3 Cu2 N5 174.1(3) . . ?
O3 Cu2 O8 89.9(2) . . ?
O4 Cu2 O8 92.0(2) . . ?
N3 Cu2 O8 94.7(2) . . ?
N5 Cu2 O8 79.4(3) . . ?
O3 Cu2 O9 91.8(2) . . ?
O4 Cu2 O9 86.4(2) . . ?
N3 Cu2 O9 84.7(2) . . ?
N5 Cu2 O9 101.2(2) . . ?
O8 Cu2 O9 178.1(3) . . ?
O6 Cu3 O5 93.6(3) . . ?
O6 Cu3 N8 93.0(3) . . ?
O5 Cu3 N8 171.2(3) . . ?
O6 Cu3 N7 164.4(3) . . ?
O5 Cu3 N7 90.7(3) . . ?
N8 Cu3 N7 81.4(3) . . ?
O6 Cu3 O10 92.8(3) . . ?
O5 Cu3 O10 92.3(2) . . ?
N8 Cu3 O10 93.1(3) . . ?
N7 Cu3 O10 102.0(3) . . ?
C13 O1 Cu1 122.0(6) . . ?
C11 O2 Cu1 126.2(6) . . ?
C11 O3 Cu2 114.8(6) . . ?
C16 O4 Cu2 113.9(6) . . ?
C16 O5 Cu3 127.7(6) . . ?
C18 O6 Cu3 125.5(6) . . ?
Cu1 O7 H7A 120.0 . . ?
Cu1 O7 H7B 120.0 . . ?
H7A O7 H7B 120.0 . . ?
Cu2 O8 H8A 123.9 . . ?
Cu2 O8 H8B 115.4 . . ?
H8A O8 H8B 117.1 . . ?
Cu2 O9 H9A 117.4 . . ?
Cu2 O9 H9B 116.4 . . ?
H9A O9 H9B 118.1 . . ?
Cu3 O10 H10A 120.1 . . ?
Cu3 O10 H10B 119.9 . . ?
H10A O10 H10B 120.0 . . ?
C1 N1 C5 117.5(9) . . ?
C1 N1 Cu1 127.1(7) . . ?
C5 N1 Cu1 115.4(6) . . ?
C10 N2 C6 118.5(7) . . ?
C10 N2 Cu1 126.4(6) . . ?
C6 N2 Cu1 115.1(6) . . ?
C15 N3 C12 120.1(8) . . ?
C15 N3 Cu2 127.5(6) . . ?
C12 N3 Cu2 112.2(6) . . ?
C14 N4 C13 117.9(8) . . ?
C20 N5 C17 119.4(8) . . ?
C20 N5 Cu2 128.5(6) . . ?
C17 N5 Cu2 111.6(6) . . ?
C19 N6 C18 118.5(8) . . ?
C25 N7 C21 120.5(8) . . ?
C25 N7 Cu3 113.7(6) . . ?
C21 N7 Cu3 125.7(6) . . ?
C26 N8 C30 119.4(7) . . ?
C26 N8 Cu3 115.3(6) . . ?
C30 N8 Cu3 125.3(6) . . ?
N1 C1 C2 123.9(10) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 118.8(10) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.1(10) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.2(9) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.4(9) . . ?
N1 C5 C6 113.3(8) . . ?
C4 C5 C6 125.2(9) . . ?
N2 C6 C7 121.3(8) . . ?
N2 C6 C5 114.7(7) . . ?
C7 C6 C5 123.9(8) . . ?
C8 C7 C6 119.0(9) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 120.2(9) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 117.6(9) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 123.3(9) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
O3 C11 O2 122.0(9) . . ?
O3 C11 C12 117.1(9) . . ?
O2 C11 C12 120.9(7) . . ?
N3 C12 C13 121.4(9) . . ?
N3 C12 C11 113.7(8) . . ?
C13 C12 C11 124.9(9) . . ?
O1 C13 N4 115.7(8) . . ?
O1 C13 C12 125.7(9) . . ?
N4 C13 C12 118.6(9) . . ?
N4 C14 C15 123.8(10) . . ?
N4 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
N3 C15 C14 118.0(9) . . ?
N3 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
O5 C16 O4 120.5(8) . . ?
O5 C16 C17 121.8(8) . . ?
O4 C16 C17 117.6(8) . . ?
N5 C17 C18 119.7(9) . . ?
N5 C17 C16 113.9(8) . . ?
C18 C17 C16 126.2(8) . . ?
O6 C18 N6 118.8(8) . . ?
O6 C18 C17 122.0(9) . . ?
N6 C18 C17 119.3(9) . . ?
N6 C19 C20 122.7(10) . . ?
N6 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
N5 C20 C19 120.3(9) . . ?
N5 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N7 C21 C22 120.8(9) . . ?
N7 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 120.0(9) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 117.9(10) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 121.1(9) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
N7 C25 C24 119.7(8) . . ?
N7 C25 C26 114.9(8) . . ?
C24 C25 C26 125.4(8) . . ?
N8 C26 C27 121.6(9) . . ?
N8 C26 C25 114.8(7) . . ?
C27 C26 C25 123.6(8) . . ?
C28 C27 C26 118.9(9) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 119.3(8) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 119.6(10) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
N8 C30 C29 121.1(10) . . ?
N8 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
O12 N9 O11 117.7(11) . . ?
O12 N9 O13 119.9(10) . . ?
O11 N9 O13 122.3(9) . . ?
O15 N10 O16 123.0(11) . . ?
O15 N10 O14 119.6(9) . . ?
O16 N10 O14 117.5(11) . . ?
H17A O17 H17B 111.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.918(7) . ?
Cu1 O2 1.938(6) . ?
Cu1 N2 1.987(7) . ?
Cu1 N1 1.991(8) . ?
Cu1 O7 2.305(6) . ?
Cu2 O3 1.949(6) . ?
Cu2 O4 1.961(6) . ?
Cu2 N3 1.990(7) . ?
Cu2 N5 1.999(7) . ?
Cu2 O8 2.405(7) . ?
Cu2 O9 2.422(6) . ?
Cu3 O6 1.928(7) . ?
Cu3 O5 1.939(5) . ?
Cu3 N8 1.976(6) . ?
Cu3 N7 2.003(8) . ?
Cu3 O10 2.312(6) . ?
O1 C13 1.275(11) . ?
O2 C11 1.277(11) . ?
O3 C11 1.252(9) . ?
O4 C16 1.278(9) . ?
O5 C16 1.230(10) . ?
O6 C18 1.291(11) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8482 . ?
O8 H8B 0.8505 . ?
O9 H9A 0.8725 . ?
O9 H9B 0.8603 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
N1 C1 1.328(11) . ?
N1 C5 1.354(10) . ?
N2 C10 1.332(11) . ?
N2 C6 1.343(11) . ?
N3 C15 1.326(11) . ?
N3 C12 1.330(11) . ?
N4 C14 1.315(12) . ?
N4 C13 1.360(13) . ?
N5 C20 1.321(11) . ?
N5 C17 1.358(11) . ?
N6 C19 1.336(12) . ?
N6 C18 1.340(12) . ?
N7 C25 1.343(10) . ?
N7 C21 1.346(11) . ?
N8 C26 1.328(11) . ?
N8 C30 1.361(11) . ?
C1 C2 1.348(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.496(12) . ?
C6 C7 1.388(11) . ?
C7 C8 1.374(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.366(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.480(13) . ?
C12 C13 1.416(13) . ?
C14 C15 1.407(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.472(13) . ?
C17 C18 1.437(14) . ?
C19 C20 1.376(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.380(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.473(11) . ?
C26 C27 1.397(11) . ?
C27 C28 1.369(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
N9 O12 1.190(9) . ?
N9 O11 1.231(10) . ?
N9 O13 1.236(11) . ?
N10 O15 1.213(10) . ?
N10 O16 1.216(10) . ?
N10 O14 1.220(10) . ?
O17 H17A 0.8761 . ?
O17 H17B 0.9217 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O14 0.850 2.804 2.335 115.15 1_555 no
O8 H8A O3 0.848 2.116 2.868 147.45 3_555 no
O8 H8B O17 0.851 2.043 2.879 167.49 1_555 no
O9 H9A O15 0.872 2.086 2.911 157.37 2_545 no
O9 H9A N10 0.872 2.667 3.538 176.53 2_545 no
O9 H9B O4 0.860 2.215 2.904 137.06 3_554 no
O10 H10A O13 0.850 2.263 2.844 125.61 2_546 no
O17 H17A O11 0.876 2.448 2.886 111.44 3_555 no
O17 H17B O13 0.922 2.315 2.782 111.02 1_556 no
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 O1 C13 -26.6(6) . . . . ?
N2 Cu1 O1 C13 162.2(6) . . . . ?
N1 Cu1 O1 C13 -146.7(12) . . . . ?
O7 Cu1 O1 C13 62.3(6) . . . . ?
O1 Cu1 O2 C11 20.2(7) . . . . ?
N2 Cu1 O2 C11 142.7(16) . . . . ?
N1 Cu1 O2 C11 -170.0(7) . . . . ?
O7 Cu1 O2 C11 -70.4(7) . . . . ?
O4 Cu2 O3 C11 -88(8) . . . . ?
N3 Cu2 O3 C11 -1.2(6) . . . . ?
N5 Cu2 O3 C11 172.9(6) . . . . ?
O8 Cu2 O3 C11 93.6(6) . . . . ?
O9 Cu2 O3 C11 -85.6(6) . . . . ?
O3 Cu2 O4 C16 -102(8) . . . . ?
N3 Cu2 O4 C16 171.3(5) . . . . ?
N5 Cu2 O4 C16 -2.7(5) . . . . ?
O8 Cu2 O4 C16 76.3(5) . . . . ?
O9 Cu2 O4 C16 -104.5(5) . . . . ?
O6 Cu3 O5 C16 -15.0(7) . . . . ?
N8 Cu3 O5 C16 -153.7(19) . . . . ?
N7 Cu3 O5 C16 180.0(7) . . . . ?
O10 Cu3 O5 C16 77.9(7) . . . . ?
O5 Cu3 O6 C18 19.3(6) . . . . ?
N8 Cu3 O6 C18 -166.5(6) . . . . ?
N7 Cu3 O6 C18 125.3(9) . . . . ?
O10 Cu3 O6 C18 -73.2(6) . . . . ?
O1 Cu1 N1 C1 127.9(13) . . . . ?
O2 Cu1 N1 C1 7.5(8) . . . . ?
N2 Cu1 N1 C1 179.7(8) . . . . ?
O7 Cu1 N1 C1 -81.7(8) . . . . ?
O1 Cu1 N1 C5 -51.4(16) . . . . ?
O2 Cu1 N1 C5 -171.8(6) . . . . ?
N2 Cu1 N1 C5 0.5(6) . . . . ?
O7 Cu1 N1 C5 99.1(6) . . . . ?
O1 Cu1 N2 C10 -10.9(8) . . . . ?
O2 Cu1 N2 C10 -133.7(16) . . . . ?
N1 Cu1 N2 C10 178.3(8) . . . . ?
O7 Cu1 N2 C10 80.0(8) . . . . ?
O1 Cu1 N2 C6 169.0(6) . . . . ?
O2 Cu1 N2 C6 46(2) . . . . ?
N1 Cu1 N2 C6 -1.7(6) . . . . ?
O7 Cu1 N2 C6 -100.1(6) . . . . ?
O3 Cu2 N3 C15 -176.5(7) . . . . ?
O4 Cu2 N3 C15 1.7(7) . . . . ?
N5 Cu2 N3 C15 96(4) . . . . ?
O8 Cu2 N3 C15 94.3(7) . . . . ?
O9 Cu2 N3 C15 -83.9(7) . . . . ?
O3 Cu2 N3 C12 -1.0(5) . . . . ?
O4 Cu2 N3 C12 177.1(5) . . . . ?
N5 Cu2 N3 C12 -88(4) . . . . ?
O8 Cu2 N3 C12 -90.3(5) . . . . ?
O9 Cu2 N3 C12 91.5(5) . . . . ?
O3 Cu2 N5 C20 -6.2(7) . . . . ?
O4 Cu2 N5 C20 175.7(7) . . . . ?
N3 Cu2 N5 C20 80(4) . . . . ?
O8 Cu2 N5 C20 82.3(7) . . . . ?
O9 Cu2 N5 C20 -99.5(7) . . . . ?
O3 Cu2 N5 C17 -177.9(5) . . . . ?
O4 Cu2 N5 C17 3.9(5) . . . . ?
N3 Cu2 N5 C17 -91(4) . . . . ?
O8 Cu2 N5 C17 -89.4(5) . . . . ?
O9 Cu2 N5 C17 88.8(5) . . . . ?
O6 Cu3 N7 C25 70.6(12) . . . . ?
O5 Cu3 N7 C25 177.0(6) . . . . ?
N8 Cu3 N7 C25 0.9(6) . . . . ?
O10 Cu3 N7 C25 -90.5(6) . . . . ?
O6 Cu3 N7 C21 -107.9(10) . . . . ?
O5 Cu3 N7 C21 -1.5(7) . . . . ?
N8 Cu3 N7 C21 -177.5(7) . . . . ?
O10 Cu3 N7 C21 91.1(7) . . . . ?
O6 Cu3 N8 C26 -166.4(6) . . . . ?
O5 Cu3 N8 C26 -28(3) . . . . ?
N7 Cu3 N8 C26 -1.0(6) . . . . ?
O10 Cu3 N8 C26 100.6(6) . . . . ?
O6 Cu3 N8 C30 15.5(7) . . . . ?
O5 Cu3 N8 C30 154.2(19) . . . . ?
N7 Cu3 N8 C30 -179.1(8) . . . . ?
O10 Cu3 N8 C30 -77.5(7) . . . . ?
C5 N1 C1 C2 0.2(14) . . . . ?
Cu1 N1 C1 C2 -179.0(7) . . . . ?
N1 C1 C2 C3 1.6(15) . . . . ?
C1 C2 C3 C4 -3.3(15) . . . . ?
C2 C3 C4 C5 3.1(14) . . . . ?
C1 N1 C5 C4 -0.4(12) . . . . ?
Cu1 N1 C5 C4 178.9(7) . . . . ?
C1 N1 C5 C6 -178.6(7) . . . . ?
Cu1 N1 C5 C6 0.8(9) . . . . ?
C3 C4 C5 N1 -1.2(13) . . . . ?
C3 C4 C5 C6 176.7(8) . . . . ?
C10 N2 C6 C7 0.3(12) . . . . ?
Cu1 N2 C6 C7 -179.6(7) . . . . ?
C10 N2 C6 C5 -177.4(7) . . . . ?
Cu1 N2 C6 C5 2.6(9) . . . . ?
N1 C5 C6 N2 -2.2(11) . . . . ?
C4 C5 C6 N2 179.7(8) . . . . ?
N1 C5 C6 C7 -179.9(8) . . . . ?
C4 C5 C6 C7 2.0(14) . . . . ?
N2 C6 C7 C8 1.0(14) . . . . ?
C5 C6 C7 C8 178.6(8) . . . . ?
C6 C7 C8 C9 -0.3(15) . . . . ?
C7 C8 C9 C10 -1.8(15) . . . . ?
C6 N2 C10 C9 -2.6(14) . . . . ?
Cu1 N2 C10 C9 177.4(7) . . . . ?
C8 C9 C10 N2 3.3(15) . . . . ?
Cu2 O3 C11 O2 -178.0(6) . . . . ?
Cu2 O3 C11 C12 3.0(9) . . . . ?
Cu1 O2 C11 O3 172.1(6) . . . . ?
Cu1 O2 C11 C12 -8.9(11) . . . . ?
C15 N3 C12 C13 -1.1(12) . . . . ?
Cu2 N3 C12 C13 -176.9(6) . . . . ?
C15 N3 C12 C11 178.6(7) . . . . ?
Cu2 N3 C12 C11 2.8(8) . . . . ?
O3 C11 C12 N3 -3.9(11) . . . . ?
O2 C11 C12 N3 177.0(7) . . . . ?
O3 C11 C12 C13 175.7(8) . . . . ?
O2 C11 C12 C13 -3.3(12) . . . . ?
Cu1 O1 C13 N4 -159.3(6) . . . . ?
Cu1 O1 C13 C12 23.5(11) . . . . ?
C14 N4 C13 O1 -174.2(8) . . . . ?
C14 N4 C13 C12 3.2(13) . . . . ?
N3 C12 C13 O1 174.6(8) . . . . ?
C11 C12 C13 O1 -5.0(13) . . . . ?
N3 C12 C13 N4 -2.5(12) . . . . ?
C11 C12 C13 N4 177.9(8) . . . . ?
C13 N4 C14 C15 -0.5(14) . . . . ?
C12 N3 C15 C14 3.7(12) . . . . ?
Cu2 N3 C15 C14 178.8(6) . . . . ?
N4 C14 C15 N3 -3.0(14) . . . . ?
Cu3 O5 C16 O4 -175.9(5) . . . . ?
Cu3 O5 C16 C17 5.4(12) . . . . ?
Cu2 O4 C16 O5 -177.7(6) . . . . ?
Cu2 O4 C16 C17 1.0(9) . . . . ?
C20 N5 C17 C18 -1.9(11) . . . . ?
Cu2 N5 C17 C18 170.7(5) . . . . ?
C20 N5 C17 C16 -177.0(7) . . . . ?
Cu2 N5 C17 C16 -4.4(8) . . . . ?
O5 C16 C17 N5 -178.9(7) . . . . ?
O4 C16 C17 N5 2.4(10) . . . . ?
O5 C16 C17 C18 6.4(13) . . . . ?
O4 C16 C17 C18 -172.3(7) . . . . ?
Cu3 O6 C18 N6 166.1(6) . . . . ?
Cu3 O6 C18 C17 -14.3(10) . . . . ?
C19 N6 C18 O6 176.0(8) . . . . ?
C19 N6 C18 C17 -3.6(12) . . . . ?
N5 C17 C18 O6 -175.9(7) . . . . ?
C16 C17 C18 O6 -1.5(12) . . . . ?
N5 C17 C18 N6 3.6(11) . . . . ?
C16 C17 C18 N6 178.1(7) . . . . ?
C18 N6 C19 C20 1.9(14) . . . . ?
C17 N5 C20 C19 0.1(13) . . . . ?
Cu2 N5 C20 C19 -171.0(7) . . . . ?
N6 C19 C20 N5 -0.1(15) . . . . ?
C25 N7 C21 C22 0.8(13) . . . . ?
Cu3 N7 C21 C22 179.2(6) . . . . ?
N7 C21 C22 C23 -1.0(14) . . . . ?
C21 C22 C23 C24 0.1(14) . . . . ?
C22 C23 C24 C25 0.9(14) . . . . ?
C21 N7 C25 C24 0.2(12) . . . . ?
Cu3 N7 C25 C24 -178.4(6) . . . . ?
C21 N7 C25 C26 177.8(7) . . . . ?
Cu3 N7 C25 C26 -0.7(9) . . . . ?
C23 C24 C25 N7 -1.1(13) . . . . ?
C23 C24 C25 C26 -178.5(8) . . . . ?
C30 N8 C26 C27 -0.1(12) . . . . ?
Cu3 N8 C26 C27 -178.3(6) . . . . ?
C30 N8 C26 C25 179.1(7) . . . . ?
Cu3 N8 C26 C25 1.0(9) . . . . ?
N7 C25 C26 N8 -0.1(10) . . . . ?
C24 C25 C26 N8 177.4(8) . . . . ?
N7 C25 C26 C27 179.1(7) . . . . ?
C24 C25 C26 C27 -3.4(13) . . . . ?
N8 C26 C27 C28 -0.2(13) . . . . ?
C25 C26 C27 C28 -179.4(8) . . . . ?
C26 C27 C28 C29 0.7(14) . . . . ?
C27 C28 C29 C30 -0.8(15) . . . . ?
C26 N8 C30 C29 0.0(14) . . . . ?
Cu3 N8 C30 C29 178.0(7) . . . . ?
C28 C29 C30 N8 0.5(16) . . . . ?
