#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:05:23 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/92/7239250.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_7239250
loop_
_publ_author_name
'Shankar, Krapa'
'Das, Babulal'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Organic cations controlling the nuclearity of copper(ii)
 2,5-pyridinedicarboxylates
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              26220
_journal_paper_doi               10.1039/c3ra44008g
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C66 H84 Cu3 N12 O40'
_chemical_formula_weight         1876.07
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                104.224(2)
_cell_angle_beta                 104.901(2)
_cell_angle_gamma                95.615(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0057(4)
_cell_length_b                   14.0625(6)
_cell_length_c                   14.8817(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2125.40(15)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22258
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            0.28
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             971
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0450
_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)+(0.0546P)²+3.5412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                5057
_reflns_number_total             6879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra44008g.txt
_cod_data_source_block           kps2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239250
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
C1 C 0.7390(4) 0.2247(3) 0.1340(3) 0.0427(9) Uani 1 1 d .
C2 C 0.8411(3) 0.1759(3) 0.1850(3) 0.0341(8) Uani 1 1 d .
C3 C 0.8231(4) 0.0753(3) 0.1774(3) 0.0405(9) Uani 1 1 d .
H3 H 0.7463 0.0340 0.1399 0.049 Uiso 1 1 calc R
C4 C 0.9221(4) 0.0378(3) 0.2269(3) 0.0405(9) Uani 1 1 d .
H4 H 0.9115 -0.0292 0.2247 0.049 Uiso 1 1 calc R
C5 C 1.0370(3) 0.0993(3) 0.2796(3) 0.0348(8) Uani 1 1 d .
C6 C 1.0480(3) 0.1998(3) 0.2829(3) 0.0334(8) Uani 1 1 d .
H6 H 1.1251 0.2420 0.3177 0.040 Uiso 1 1 calc R
C7 C 1.1479(4) 0.0593(3) 0.3330(3) 0.0434(10) Uani 1 1 d .
C8 C 1.1374(3) 0.5255(3) 0.3393(3) 0.0358(9) Uani 1 1 d .
C9 C 1.0384(3) 0.5782(3) 0.2896(3) 0.0330(8) Uani 1 1 d .
C10 C 1.0620(3) 0.6779(3) 0.2942(3) 0.0361(9) Uani 1 1 d .
H10 H 1.1414 0.7167 0.3290 0.043 Uiso 1 1 calc R
C11 C 0.9648(3) 0.7188(3) 0.2457(3) 0.0365(9) Uani 1 1 d .
H11 H 0.9786 0.7855 0.2472 0.044 Uiso 1 1 calc R
C12 C 0.8472(3) 0.6597(3) 0.1951(3) 0.0342(8) Uani 1 1 d .
C13 C 0.8306(3) 0.5598(3) 0.1940(3) 0.0343(8) Uani 1 1 d .
H13 H 0.7517 0.5197 0.1604 0.041 Uiso 1 1 calc R
C14 C 0.7397(4) 0.7026(3) 0.1404(3) 0.0391(9) Uani 1 1 d .
C15 C 1.2036(3) 0.1486(3) 0.6011(3) 0.0332(8) Uani 1 1 d .
C16 C 1.1041(3) 0.1989(2) 0.5481(2) 0.0310(8) Uani 1 1 d .
C17 C 1.1251(3) 0.2972(2) 0.5478(3) 0.0332(8) Uani 1 1 d .
H17 H 1.2041 0.3375 0.5810 0.040 Uiso 1 1 calc R
C18 C 1.0260(3) 0.3344(3) 0.4971(3) 0.0338(8) Uani 1 1 d .
H18 H 1.0384 0.3999 0.4944 0.041 Uiso 1 1 calc R
C19 C 0.9079(3) 0.2737(2) 0.4503(2) 0.0301(8) Uani 1 1 d .
C20 C 0.8941(3) 0.1762(2) 0.4537(2) 0.0312(8) Uani 1 1 d .
H20 H 0.8154 0.1349 0.4225 0.037 Uiso 1 1 calc R
C21 C 0.7994(4) 0.3103(3) 0.3894(3) 0.0340(8) Uani 1 1 d .
C22 C 0.4179(4) 0.8559(3) 0.2042(3) 0.0470(10) Uani 1 1 d .
H22A H 0.3925 0.8396 0.2571 0.056 Uiso 1 1 calc R
H22B H 0.4221 0.7941 0.1593 0.056 Uiso 1 1 calc R
C23 C 0.3179(3) 0.9064(3) 0.1525(3) 0.0426(9) Uani 1 1 d .
H23A H 0.3471 0.9298 0.1043 0.051 Uiso 1 1 calc R
H23B H 0.3051 0.9636 0.1988 0.051 Uiso 1 1 calc R
C24 C 0.1926(4) 0.8342(3) 0.1036(3) 0.0469(10) Uani 1 1 d .
H24A H 0.2072 0.7772 0.0582 0.056 Uiso 1 1 calc R
H24B H 0.1656 0.8104 0.1525 0.056 Uiso 1 1 calc R
C25 C 0.0849(4) 0.8773(3) 0.0499(3) 0.0443(10) Uani 1 1 d .
H25A H 0.0607 0.9276 0.0964 0.053 Uiso 1 1 calc R
H25B H 0.1151 0.9096 0.0072 0.053 Uiso 1 1 calc R
C26 C -0.0316(3) 0.7991(3) -0.0094(3) 0.0421(9) Uani 1 1 d .
H26A H -0.0595 0.7657 0.0335 0.051 Uiso 1 1 calc R
H26B H -0.0068 0.7496 -0.0563 0.051 Uiso 1 1 calc R
C27 C -0.1442(3) 0.8382(3) -0.0634(3) 0.0410(9) Uani 1 1 d .
H27A H -0.1172 0.8725 -0.1059 0.049 Uiso 1 1 calc R
H27B H -0.1721 0.8858 -0.0170 0.049 Uiso 1 1 calc R
C28 C -0.2548(4) 0.7551(3) -0.1226(3) 0.0427(9) Uani 1 1 d .
H28A H -0.2816 0.7213 -0.0796 0.051 Uiso 1 1 calc R
H28B H -0.2258 0.7071 -0.1679 0.051 Uiso 1 1 calc R
C29 C -0.3687(3) 0.7903(3) -0.1786(3) 0.0429(9) Uani 1 1 d .
H29A H -0.3958 0.8411 -0.1345 0.052 Uiso 1 1 calc R
H29B H -0.3450 0.8194 -0.2258 0.052 Uiso 1 1 calc R
C30 C 0.3925(3) 0.5358(3) 0.1902(3) 0.0416(9) Uani 1 1 d .
H30A H 0.3599 0.5128 0.2373 0.050 Uiso 1 1 calc R
H30B H 0.4118 0.4787 0.1479 0.050 Uiso 1 1 calc R
C31 C 0.2903(3) 0.5778(3) 0.1308(3) 0.0421(9) Uani 1 1 d .
H31A H 0.3220 0.6009 0.0834 0.051 Uiso 1 1 calc R
H31B H 0.2694 0.6343 0.1727 0.051 Uiso 1 1 calc R
C32 C 0.1707(3) 0.4994(3) 0.0789(3) 0.0410(9) Uani 1 1 d .
H32A H 0.1909 0.4458 0.0331 0.049 Uiso 1 1 calc R
H32B H 0.1450 0.4717 0.1261 0.049 Uiso 1 1 calc R
C33 C 0.0601(3) 0.5391(3) 0.0255(3) 0.0420(9) Uani 1 1 d .
H33A H 0.0855 0.5660 -0.0223 0.050 Uiso 1 1 calc R
H33B H 0.0406 0.5933 0.0711 0.050 Uiso 1 1 calc R
Cu1 Cu 0.92940(4) 0.37924(3) 0.24653(3) 0.03599(15) Uani 1 1 d .
Cu2 Cu 1.0000 0.0000 0.5000 0.0434(2) Uani 1 2 d S
N1 N 0.9505(3) 0.2375(2) 0.2373(2) 0.0310(7) Uani 1 1 d .
N2 N 0.9253(3) 0.5195(2) 0.2400(2) 0.0321(7) Uani 1 1 d .
N3 N 0.9911(3) 0.13900(19) 0.5009(2) 0.0295(7) Uani 1 1 d .
N4 N 0.5464(3) 0.9189(2) 0.2431(2) 0.0477(9) Uani 1 1 d .
H4A H 0.5735 0.9291 0.1943 0.072 Uiso 1 1 calc R
H4B H 0.6004 0.8883 0.2767 0.072 Uiso 1 1 calc R
H4C H 0.5422 0.9771 0.2817 0.072 Uiso 1 1 calc R
N5 N -0.4758(3) 0.7045(2) -0.2292(2) 0.0441(8) Uani 1 1 d .
H5A H -0.4512 0.6587 -0.2706 0.066 Uiso 1 1 calc R
H5B H -0.5428 0.7257 -0.2614 0.066 Uiso 1 1 calc R
H5C H -0.4973 0.6781 -0.1858 0.066 Uiso 1 1 calc R
N6 N 0.5119(3) 0.6088(2) 0.2421(2) 0.0467(8) Uani 1 1 d .
H6A H 0.5455 0.6270 0.1992 0.070 Uiso 1 1 calc R
H6B H 0.5673 0.5811 0.2781 0.070 Uiso 1 1 calc R
H6C H 0.4947 0.6621 0.2801 0.070 Uiso 1 1 calc R
O1 O 0.7705(2) 0.31867(18) 0.14717(19) 0.0459(7) Uani 1 1 d .
O2 O 0.6352(3) 0.1749(2) 0.0848(2) 0.0651(9) Uani 1 1 d .
O3 O 1.2573(3) 0.1086(2) 0.3524(2) 0.0630(9) Uani 1 1 d .
O4 O 1.1211(3) -0.0197(2) 0.3532(2) 0.0681(9) Uani 1 1 d .
O5 O 1.1020(2) 0.43305(18) 0.3255(2) 0.0445(7) Uani 1 1 d .
O6 O 1.2444(3) 0.57186(19) 0.3875(2) 0.0508(7) Uani 1 1 d .
O7 O 0.6298(3) 0.6497(2) 0.1093(2) 0.0507(7) Uani 1 1 d .
O8 O 0.7685(3) 0.7854(2) 0.1299(2) 0.0583(8) Uani 1 1 d .
O9 O 1.1701(2) 0.05582(17) 0.58808(19) 0.0430(7) Uani 1 1 d .
O10 O 1.3073(2) 0.19859(19) 0.65345(19) 0.0449(7) Uani 1 1 d .
O11 O 0.8291(2) 0.38930(18) 0.36830(19) 0.0423(6) Uani 1 1 d .
O12 O 0.6904(2) 0.2591(2) 0.3621(2) 0.0494(7) Uani 1 1 d .
O13 O 0.4056(3) 0.1078(2) 0.9364(2) 0.0521(7) Uani 1 1 d .
O14 O 0.5307(3) 0.3728(2) 0.0744(2) 0.0563(8) Uani 1 1 d .
O15 O 0.6449(3) 0.5030(2) 0.3562(2) 0.0576(8) Uani 1 1 d .
O16 O 0.5924(3) 0.2721(2) 0.6182(2) 0.0596(8) Uani 1 1 d .
O17 O 0.5256(3) 0.0947(2) 0.3739(2) 0.0671(9) Uani 1 1 d .
O18 O 0.6640(4) 0.0932(3) 0.5719(3) 0.0914(12) Uani 1 1 d .
O19 O 0.4132(3) 0.4280(2) 0.3846(2) 0.0665(9) Uani 1 1 d .
O20 O 0.3877(4) 0.2868(3) 0.4702(3) 0.0953(12) 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'
Cu Cu 0.3201 1.2651 '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'
H H 0.0000 0.0000 '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
O2 C1 O1 125.0(4) . .
O2 C1 C2 119.8(3) . .
O1 C1 C2 115.3(3) . .
N1 C2 C3 122.8(3) . .
N1 C2 C1 114.7(3) . .
C3 C2 C1 122.5(3) . .
C4 C3 C2 118.1(4) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C3 C4 C5 120.3(3) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C4 C5 C6 118.0(3) . .
C4 C5 C7 121.2(3) . .
C6 C5 C7 120.8(3) . .
N1 C6 C5 122.0(3) . .
N1 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
O3 C7 O4 126.5(4) . .
O3 C7 C5 116.9(3) . .
O4 C7 C5 116.6(4) . .
O6 C8 O5 124.4(3) . .
O6 C8 C9 120.1(3) . .
O5 C8 C9 115.5(3) . .
N2 C9 C10 122.6(3) . .
N2 C9 C8 114.2(3) . .
C10 C9 C8 123.3(3) . .
C11 C10 C9 118.6(3) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C12 C11 C10 119.6(3) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C13 118.5(3) . .
C11 C12 C14 120.5(3) . .
C13 C12 C14 121.0(3) . .
N2 C13 C12 122.1(3) . .
N2 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
O8 C14 O7 126.3(3) . .
O8 C14 C12 116.8(3) . .
O7 C14 C12 116.9(3) . .
O10 C15 O9 125.2(3) . .
O10 C15 C16 119.4(3) . .
O9 C15 C16 115.4(3) . .
N3 C16 C17 122.1(3) . .
N3 C16 C15 113.8(3) . .
C17 C16 C15 124.1(3) . .
C16 C17 C18 118.4(3) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
C17 C18 C19 119.9(3) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 118.4(3) . .
C20 C19 C21 120.2(3) . .
C18 C19 C21 121.2(3) . .
N3 C20 C19 122.0(3) . .
N3 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
O12 C21 O11 125.6(3) . .
O12 C21 C19 118.2(3) . .
O11 C21 C19 116.2(3) . .
N4 C22 C23 112.7(3) . .
N4 C22 H22A 109.1 . .
C23 C22 H22A 109.1 . .
N4 C22 H22B 109.1 . .
C23 C22 H22B 109.1 . .
H22A C22 H22B 107.8 . .
C22 C23 C24 110.3(3) . .
C22 C23 H23A 109.6 . .
C24 C23 H23A 109.6 . .
C22 C23 H23B 109.6 . .
C24 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
C25 C24 C23 114.8(3) . .
C25 C24 H24A 108.6 . .
C23 C24 H24A 108.6 . .
C25 C24 H24B 108.6 . .
C23 C24 H24B 108.6 . .
H24A C24 H24B 107.5 . .
C26 C25 C24 112.7(3) . .
C26 C25 H25A 109.0 . .
C24 C25 H25A 109.0 . .
C26 C25 H25B 109.0 . .
C24 C25 H25B 109.0 . .
H25A C25 H25B 107.8 . .
C25 C26 C27 115.2(3) . .
C25 C26 H26A 108.5 . .
C27 C26 H26A 108.5 . .
C25 C26 H26B 108.5 . .
C27 C26 H26B 108.5 . .
H26A C26 H26B 107.5 . .
C26 C27 C28 111.7(3) . .
C26 C27 H27A 109.3 . .
C28 C27 H27A 109.3 . .
C26 C27 H27B 109.3 . .
C28 C27 H27B 109.3 . .
H27A C27 H27B 107.9 . .
C27 C28 C29 113.6(3) . .
C27 C28 H28A 108.8 . .
C29 C28 H28A 108.8 . .
C27 C28 H28B 108.8 . .
C29 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
N5 C29 C28 109.8(3) . .
N5 C29 H29A 109.7 . .
C28 C29 H29A 109.7 . .
N5 C29 H29B 109.7 . .
C28 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
N6 C30 C31 113.3(3) . .
N6 C30 H30A 108.9 . .
C31 C30 H30A 108.9 . .
N6 C30 H30B 108.9 . .
C31 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
C30 C31 C32 110.9(3) . .
C30 C31 H31A 109.5 . .
C32 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 108.1 . .
C33 C32 C31 113.6(3) . .
C33 C32 H32A 108.8 . .
C31 C32 H32A 108.8 . .
C33 C32 H32B 108.8 . .
C31 C32 H32B 108.8 . .
H32A C32 H32B 107.7 . .
C32 C33 C33 113.6(4) . 2_565
C32 C33 H33A 108.8 . .
C33 C33 H33A 108.8 2_565 .
C32 C33 H33B 108.8 . .
C33 C33 H33B 108.8 2_565 .
H33A C33 H33B 107.7 . .
O5 Cu1 O1 169.01(12) . .
O5 Cu1 N2 83.46(11) . .
O1 Cu1 N2 97.25(11) . .
O5 Cu1 N1 94.12(11) . .
O1 Cu1 N1 83.38(11) . .
N2 Cu1 N1 170.46(11) . .
O5 Cu1 O11 99.42(11) . .
O1 Cu1 O11 91.42(11) . .
N2 Cu1 O11 96.30(10) . .
N1 Cu1 O11 93.20(10) . .
O9 Cu2 O9 180.00(10) 2_756 .
O9 Cu2 N3 96.20(10) 2_756 .
O9 Cu2 N3 83.80(10) . .
O9 Cu2 N3 83.80(10) 2_756 2_756
O9 Cu2 N3 96.20(10) . 2_756
N3 Cu2 N3 180.000(1) . 2_756
C6 N1 C2 118.7(3) . .
C6 N1 Cu1 130.4(2) . .
C2 N1 Cu1 110.4(2) . .
C13 N2 C9 118.6(3) . .
C13 N2 Cu1 130.3(2) . .
C9 N2 Cu1 111.0(2) . .
C20 N3 C16 119.3(3) . .
C20 N3 Cu2 128.6(2) . .
C16 N3 Cu2 111.8(2) . .
C22 N4 H4A 109.5 . .
C22 N4 H4B 109.5 . .
H4A N4 H4B 109.5 . .
C22 N4 H4C 109.5 . .
H4A N4 H4C 109.5 . .
H4B N4 H4C 109.5 . .
C29 N5 H5A 109.5 . .
C29 N5 H5B 109.5 . .
H5A N5 H5B 109.5 . .
C29 N5 H5C 109.5 . .
H5A N5 H5C 109.5 . .
H5B N5 H5C 109.5 . .
C30 N6 H6A 109.5 . .
C30 N6 H6B 109.5 . .
H6A N6 H6B 109.5 . .
C30 N6 H6C 109.5 . .
H6A N6 H6C 109.5 . .
H6B N6 H6C 109.5 . .
C1 O1 Cu1 114.4(2) . .
C8 O5 Cu1 115.8(2) . .
C15 O9 Cu2 114.5(2) . .
C21 O11 Cu1 118.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.222(4) .
C1 O1 1.286(5) .
C1 C2 1.510(5) .
C2 N1 1.337(4) .
C2 C3 1.381(5) .
C3 C4 1.377(5) .
C3 H3 0.9300 .
C4 C5 1.380(5) .
C4 H4 0.9300 .
C5 C6 1.394(5) .
C5 C7 1.514(5) .
C6 N1 1.344(4) .
C6 H6 0.9300 .
C7 O3 1.254(5) .
C7 O4 1.249(5) .
C8 O6 1.230(4) .
C8 O5 1.270(4) .
C8 C9 1.515(5) .
C9 N2 1.343(4) .
C9 C10 1.382(5) .
C10 C11 1.386(5) .
C10 H10 0.9300 .
C11 C12 1.383(5) .
C11 H11 0.9300 .
C12 C13 1.394(5) .
C12 C14 1.521(5) .
C13 N2 1.347(4) .
C13 H13 0.9300 .
C14 O8 1.234(4) .
C14 O7 1.263(4) .
C15 O10 1.233(4) .
C15 O9 1.273(4) .
C15 C16 1.518(5) .
C16 N3 1.344(4) .
C16 C17 1.380(5) .
C17 C18 1.384(5) .
C17 H17 0.9300 .
C18 C19 1.388(5) .
C18 H18 0.9300 .
C19 C20 1.379(5) .
C19 C21 1.518(5) .
C20 N3 1.345(4) .
C20 H20 0.9300 .
C21 O12 1.249(4) .
C21 O11 1.263(4) .
C22 N4 1.483(5) .
C22 C23 1.514(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.520(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.518(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.515(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.524(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.512(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.517(5) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N5 1.494(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N6 1.484(5) .
C30 C31 1.506(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.523(5) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.510(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C33 1.525(7) 2_565
C33 H33A 0.9700 .
C33 H33B 0.9700 .
Cu1 O5 1.922(2) .
Cu1 O1 1.931(3) .
Cu1 N2 2.003(3) .
Cu1 N1 2.005(3) .
Cu1 O11 2.336(3) .
Cu2 O9 1.945(2) 2_756
Cu2 O9 1.945(2) .
Cu2 N3 1.964(3) .
Cu2 N3 1.964(3) 2_756
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N4 H4C 0.8900 .
N5 H5A 0.8900 .
N5 H5B 0.8900 .
N5 H5C 0.8900 .
N6 H6A 0.8900 .
N6 H6B 0.8900 .
N6 H6C 0.8900 .
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_4
O2 C1 C2 N1 -179.6(4) . .
O1 C1 C2 N1 0.3(5) . .
O2 C1 C2 C3 1.0(6) . .
O1 C1 C2 C3 -179.2(4) . .
N1 C2 C3 C4 0.7(6) . .
C1 C2 C3 C4 -179.9(3) . .
C2 C3 C4 C5 -2.1(6) . .
C3 C4 C5 C6 1.5(5) . .
C3 C4 C5 C7 -178.9(3) . .
C4 C5 C6 N1 0.6(5) . .
C7 C5 C6 N1 -179.1(3) . .
C4 C5 C7 O3 157.8(4) . .
C6 C5 C7 O3 -22.5(5) . .
C4 C5 C7 O4 -22.1(5) . .
C6 C5 C7 O4 157.6(4) . .
O6 C8 C9 N2 -179.4(3) . .
O5 C8 C9 N2 1.8(5) . .
O6 C8 C9 C10 1.0(6) . .
O5 C8 C9 C10 -177.8(3) . .
N2 C9 C10 C11 0.1(5) . .
C8 C9 C10 C11 179.7(3) . .
C9 C10 C11 C12 0.5(5) . .
C10 C11 C12 C13 -0.4(5) . .
C10 C11 C12 C14 -179.2(3) . .
C11 C12 C13 N2 -0.4(5) . .
C14 C12 C13 N2 178.4(3) . .
C11 C12 C14 O8 11.8(5) . .
C13 C12 C14 O8 -166.9(4) . .
C11 C12 C14 O7 -168.8(3) . .
C13 C12 C14 O7 12.5(5) . .
O10 C15 C16 N3 -174.0(3) . .
O9 C15 C16 N3 4.9(5) . .
O10 C15 C16 C17 5.5(5) . .
O9 C15 C16 C17 -175.6(3) . .
N3 C16 C17 C18 -0.1(5) . .
C15 C16 C17 C18 -179.5(3) . .
C16 C17 C18 C19 1.7(5) . .
C17 C18 C19 C20 -1.7(5) . .
C17 C18 C19 C21 -176.6(3) . .
C18 C19 C20 N3 0.1(5) . .
C21 C19 C20 N3 175.0(3) . .
C20 C19 C21 O12 16.6(5) . .
C18 C19 C21 O12 -168.6(3) . .
C20 C19 C21 O11 -161.2(3) . .
C18 C19 C21 O11 13.5(5) . .
N4 C22 C23 C24 173.0(3) . .
C22 C23 C24 C25 179.7(4) . .
C23 C24 C25 C26 171.7(3) . .
C24 C25 C26 C27 178.7(3) . .
C25 C26 C27 C28 178.5(3) . .
C26 C27 C28 C29 -179.3(3) . .
C27 C28 C29 N5 -176.1(3) . .
N6 C30 C31 C32 179.6(3) . .
C30 C31 C32 C33 174.6(3) . .
C31 C32 C33 C33 -179.3(4) . 2_565
C5 C6 N1 C2 -2.0(5) . .
C5 C6 N1 Cu1 168.9(3) . .
C3 C2 N1 C6 1.3(5) . .
C1 C2 N1 C6 -178.1(3) . .
C3 C2 N1 Cu1 -171.3(3) . .
C1 C2 N1 Cu1 9.3(4) . .
O5 Cu1 N1 C6 7.7(3) . .
O1 Cu1 N1 C6 176.9(3) . .
N2 Cu1 N1 C6 82.6(8) . .
O11 Cu1 N1 C6 -92.0(3) . .
O5 Cu1 N1 C2 179.2(2) . .
O1 Cu1 N1 C2 -11.6(2) . .
N2 Cu1 N1 C2 -105.9(7) . .
O11 Cu1 N1 C2 79.5(2) . .
C12 C13 N2 C9 1.0(5) . .
C12 C13 N2 Cu1 -177.7(3) . .
C10 C9 N2 C13 -0.9(5) . .
C8 C9 N2 C13 179.5(3) . .
C10 C9 N2 Cu1 178.0(3) . .
C8 C9 N2 Cu1 -1.6(4) . .
O5 Cu1 N2 C13 179.7(3) . .
O1 Cu1 N2 C13 10.7(3) . .
N1 Cu1 N2 C13 103.9(7) . .
O11 Cu1 N2 C13 -81.5(3) . .
O5 Cu1 N2 C9 0.9(2) . .
O1 Cu1 N2 C9 -168.1(2) . .
N1 Cu1 N2 C9 -74.9(8) . .
O11 Cu1 N2 C9 99.7(2) . .
C19 C20 N3 C16 1.6(5) . .
C19 C20 N3 Cu2 -170.6(2) . .
C17 C16 N3 C20 -1.6(5) . .
C15 C16 N3 C20 177.9(3) . .
C17 C16 N3 Cu2 171.8(3) . .
C15 C16 N3 Cu2 -8.7(4) . .
O9 Cu2 N3 C20 0.3(3) 2_756 .
O9 Cu2 N3 C20 -179.7(3) . .
N3 Cu2 N3 C20 142(12) 2_756 .
O9 Cu2 N3 C16 -172.4(2) 2_756 .
O9 Cu2 N3 C16 7.6(2) . .
N3 Cu2 N3 C16 -31(12) 2_756 .
O2 C1 O1 Cu1 169.6(3) . .
C2 C1 O1 Cu1 -10.3(4) . .
O5 Cu1 O1 C1 89.6(6) . .
N2 Cu1 O1 C1 -177.4(3) . .
N1 Cu1 O1 C1 12.2(3) . .
O11 Cu1 O1 C1 -80.8(3) . .
O6 C8 O5 Cu1 -179.8(3) . .
C9 C8 O5 Cu1 -1.0(4) . .
O1 Cu1 O5 C8 94.5(6) . .
N2 Cu1 O5 C8 0.1(3) . .
N1 Cu1 O5 C8 170.9(3) . .
O11 Cu1 O5 C8 -95.2(3) . .
O10 C15 O9 Cu2 -179.6(3) . .
C16 C15 O9 Cu2 1.6(4) . .
O9 Cu2 O9 C15 151(100) 2_756 .
N3 Cu2 O9 C15 -5.0(3) . .
N3 Cu2 O9 C15 175.0(3) 2_756 .
O12 C21 O11 Cu1 -101.2(4) . .
C19 C21 O11 Cu1 76.4(3) . .
O5 Cu1 O11 C21 -102.8(3) . .
O1 Cu1 O11 C21 75.4(3) . .
N2 Cu1 O11 C21 172.8(3) . .
N1 Cu1 O11 C21 -8.1(3) . .
