#------------------------------------------------------------------------------
#$Date: 2021-10-18 11:19:23 +0300 (Mon, 18 Oct 2021) $
#$Revision: 269991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564967.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_1564967
loop_
_publ_author_name
'Jayaweera, Nuwanthaka P.'
'Hall, Ashley E.'
'Wilson, Ashton A.'
'Konkle, Mary E.'
'Wheeler, Kraig A.'
'Semeniuc, Radu F.'
_publ_section_title
;
 Tuning the catecholase activity of bis(pyrazolyl)methane-based copper(II)
 complexes by substitutions of the ligand core: unraveling a dual O2/H2O2
 oxidation mechanism
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119507
_journal_paper_doi               10.1016/j.ica.2020.119507
_journal_volume                  506
_journal_year                    2020
_chemical_formula_sum            'C26 H28 Cu2 N10 O5'
_chemical_formula_weight         687.68
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'direct methods, SHELXS'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   38.1953(9)
_cell_length_b                   38.1953(9)
_cell_length_c                   10.8879(3)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.61
_cell_measurement_theta_min      2.31
_cell_volume                     13756.1(6)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction
;
SADABS (Bruker, 2013) and XPREP (Bruker, 2013)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            69630
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.400
_diffrn_reflns_theta_min         2.313
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/7, Bruker AXS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       'transparent hexagon'
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5595
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²+49.1609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5049
_reflns_number_total             5595
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-506-119507.cif
_cod_data_source_block           16rfs04_squeeze
_cod_original_cell_volume        13756.1(8)
_cod_database_code               1564967
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.813
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78988(2) 0.00428(2) 0.19305(3) 0.02103(11) Uani 1 1 d . . . . .
Cu2 Cu 0.76101(2) -0.07166(2) 0.33434(3) 0.02501(11) Uani 1 1 d . . . . .
O1 O 0.77856(5) -0.01328(5) 0.36703(14) 0.0213(3) Uani 1 1 d . . . . .
O2 O 0.77591(6) -0.05109(5) 0.17112(15) 0.0268(4) Uani 1 1 d D . . . .
H2 H 0.7622(8) -0.0654(8) 0.114(2) 0.032 Uiso 1 1 d D U . . .
O3 O 0.74323(5) -0.06805(5) 0.70121(14) 0.0266(4) Uani 1 1 d . . . . .
O4 O 0.78681(5) 0.09934(5) 0.35310(14) 0.0209(3) Uani 1 1 d . . . . .
O5 O 0.76691(5) 0.15435(5) 0.26904(16) 0.0252(4) Uani 1 1 d D . . . .
H5A H 0.7742(9) 0.1373(8) 0.277(3) 0.030 Uiso 1 1 d D U . . .
H5B H 0.7615(9) 0.1515(9) 0.1930(17) 0.030 Uiso 1 1 d D U . . .
N1 N 0.79606(6) 0.05582(5) 0.23272(17) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.79914(6) 0.01788(6) 0.01483(18) 0.0231(4) Uani 1 1 d . . . . .
N3 N 0.83102(6) 0.05373(6) -0.01615(18) 0.0241(4) Uani 1 1 d . . . . .
N4 N 0.8702(6) 0.0455(10) 0.211(4) 0.030(5) Uani 0.36(5) 1 d D . P A 1
N5 N 0.8814(6) 0.0768(8) 0.131(2) 0.0244(19) Uani 0.36(5) 1 d D U P A 1
N6 N 0.74953(7) -0.08422(6) 0.50516(18) 0.0262(5) Uani 1 1 d . . . . .
N7 N 0.72853(7) -0.13067(6) 0.28965(18) 0.0294(5) Uani 1 1 d . . . . .
N8 N 0.73241(7) -0.15744(6) 0.36404(18) 0.0292(5) Uani 1 1 d . . . . .
N9 N 0.81578(8) -0.08627(7) 0.3634(2) 0.0387(6) Uani 1 1 d . . . . .
N10 N 0.80196(8) -0.12142(7) 0.42777(19) 0.0328(5) Uani 1 1 d . . . . .
C1 C 0.75548(7) -0.00414(7) 0.4397(2) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.75166(7) 0.03048(7) 0.41438(19) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.72234(7) 0.03520(7) 0.4810(2) 0.0195(5) Uani 1 1 d . . . . .
C4 C 0.70028(7) 0.00773(7) 0.5729(2) 0.0226(5) Uani 1 1 d . . . . .
H4 H 0.679493 0.010142 0.613015 0.027 Uiso 1 1 calc R U . . .
C5 C 0.70731(7) -0.02321(7) 0.6088(2) 0.0225(5) Uani 1 1 d . . . . .
C6 C 0.73576(7) -0.02907(7) 0.5434(2) 0.0202(5) Uani 1 1 d . . . . .
C7 C 0.77935(7) 0.06391(7) 0.3279(2) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.82256(7) 0.09112(7) 0.1567(2) 0.0203(5) Uani 1 1 d . . . . .
H8A H 0.838388 0.114579 0.211341 0.024 Uiso 1 1 calc R U . . .
H8B H 0.805531 0.097641 0.103750 0.024 Uiso 1 1 calc R U . . .
C9 C 0.85178(7) 0.08521(7) 0.0756(2) 0.0223(5) Uani 1 1 d . . . . .
H9 H 0.867564 0.110998 0.028761 0.027 Uiso 1 1 calc R U . A 1
C11 C 0.84043(10) 0.05413(8) -0.1357(2) 0.0403(7) Uani 1 1 d . . . . .
H11 H 0.862274 0.075742 -0.178179 0.048 Uiso 1 1 calc R U . . .
C12 C 0.81263(10) 0.01758(9) -0.1845(3) 0.0412(7) Uani 1 1 d . . . . .
H12 H 0.810852 0.008929 -0.267262 0.049 Uiso 1 1 calc R U . . .
C13 C 0.78772(8) -0.00403(8) -0.0878(2) 0.0283(5) Uani 1 1 d . . . . .
H13 H 0.765516 -0.030823 -0.093690 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9209(6) 0.1026(6) 0.1382(17) 0.036(5) Uani 0.36(5) 1 d D . P A 1
H15 H 0.935215 0.128695 0.102296 0.044 Uiso 0.36(5) 1 calc R U P A 1
C16 C 0.9370(5) 0.0841(6) 0.2080(17) 0.038(5) Uani 0.36(5) 1 d D . P A 1
H16 H 0.964833 0.093800 0.224128 0.046 Uiso 0.36(5) 1 calc R U P A 1
C17 C 0.9050(7) 0.0491(7) 0.249(2) 0.027(4) Uani 0.36(5) 1 d D . P A 1
H17 H 0.907144 0.029859 0.299074 0.032 Uiso 0.36(5) 1 calc R U P A 1
C18 C 0.74393(7) -0.06176(7) 0.5876(2) 0.0210(5) Uani 1 1 d . . . . .
C19 C 0.75062(9) -0.11869(8) 0.5599(2) 0.0296(6) Uani 1 1 d . . . . .
H19A H 0.724088 -0.136835 0.598277 0.036 Uiso 1 1 calc R U . . .
H19B H 0.771263 -0.108665 0.625696 0.036 Uiso 1 1 calc R U . . .
C20 C 0.76012(9) -0.14295(8) 0.4687(2) 0.0304(6) Uani 1 1 d . . . . .
H20 H 0.756248 -0.167504 0.513499 0.036 Uiso 1 1 calc R U . . .
C22 C 0.70809(9) -0.19576(8) 0.3256(2) 0.0339(6) Uani 1 1 d . . . . .
H22 H 0.705632 -0.219480 0.362091 0.041 Uiso 1 1 calc R U . . .
C23 C 0.68747(10) -0.19421(8) 0.2239(2) 0.0358(6) Uani 1 1 d . . . . .
H23 H 0.668113 -0.216332 0.176467 0.043 Uiso 1 1 calc R U . . .
C24 C 0.70111(9) -0.15311(8) 0.2052(2) 0.0327(6) Uani 1 1 d . . . . .
H24 H 0.692081 -0.142644 0.141126 0.039 Uiso 1 1 calc R U . . .
C26 C 0.83164(10) -0.12989(10) 0.4530(3) 0.0418(7) Uani 1 1 d . . . . .
H26 H 0.828803 -0.152631 0.497140 0.050 Uiso 1 1 calc R U . . .
C27 C 0.86653(11) -0.09948(11) 0.4029(3) 0.0544(9) Uani 1 1 d . . . . .
H27 H 0.892689 -0.096646 0.404773 0.065 Uiso 1 1 calc R U . . .
C28 C 0.85510(11) -0.07342(10) 0.3483(3) 0.0495(8) Uani 1 1 d . . . . .
H28 H 0.873225 -0.049417 0.305446 0.059 Uiso 1 1 calc R U . . .
C29 C 0.71258(7) 0.06849(7) 0.4579(2) 0.0247(5) Uani 1 1 d . . . . .
H29A H 0.686394 0.061082 0.494948 0.037 Uiso 1 1 calc R U . . .
H29B H 0.711404 0.072185 0.369224 0.037 Uiso 1 1 calc R U . . .
H29C H 0.733636 0.093739 0.494528 0.037 Uiso 1 1 calc R U . . .
C30 C 0.68200(9) -0.04978(8) 0.7139(2) 0.0335(6) Uani 1 1 d . . . . .
H30A H 0.697126 -0.039968 0.790890 0.050 Uiso 1 1 calc R U . . .
H30B H 0.675651 -0.077664 0.699220 0.050 Uiso 1 1 calc R U . . .
H30C H 0.656844 -0.048904 0.719602 0.050 Uiso 1 1 calc R U . . .
C15A C 0.9189(4) 0.0996(4) 0.162(2) 0.093(6) Uani 0.64(5) 1 d D . P A 2
H15A H 0.936493 0.125219 0.126532 0.111 Uiso 0.64(5) 1 calc R U P A 2
C16A C 0.9294(6) 0.0770(7) 0.236(3) 0.111(7) Uani 0.64(5) 1 d D . P A 2
H16A H 0.955796 0.084703 0.264550 0.133 Uiso 0.64(5) 1 calc R U P A 2
C17A C 0.8951(8) 0.0417(7) 0.2609(19) 0.054(4) Uani 0.64(5) 1 d D . P A 2
H17A H 0.893879 0.020710 0.310937 0.065 Uiso 0.64(5) 1 calc R U P A 2
N4A N 0.8636(5) 0.0405(6) 0.205(2) 0.031(3) Uani 0.64(5) 1 d D . P A 2
N5A N 0.8788(4) 0.0776(4) 0.1508(17) 0.0244(19) Uani 0.64(5) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N1 Cu1 O2 170.36(8) . .
N1 Cu1 O1 91.50(7) . .
O2 Cu1 O1 81.54(7) . .
N1 Cu1 N2 92.13(8) . .
O2 Cu1 N2 94.66(8) . .
O1 Cu1 N2 176.01(8) . .
N1 Cu1 N4A 83.7(5) . .
O2 Cu1 N4A 103.7(5) . .
O1 Cu1 N4A 97.7(5) . .
N2 Cu1 N4A 84.4(5) . .
N1 Cu1 Cu2 133.16(6) . .
O2 Cu1 Cu2 39.16(5) . .
O1 Cu1 Cu2 42.48(5) . .
N2 Cu1 Cu2 133.65(6) . .
N4A Cu1 Cu2 106.6(3) . .
O2 Cu2 N6 171.66(8) . .
O2 Cu2 O1 80.99(7) . .
N6 Cu2 O1 90.78(8) . .
O2 Cu2 N7 97.21(8) . .
N6 Cu2 N7 91.06(8) . .
O1 Cu2 N7 163.62(8) . .
O2 Cu2 N9 95.82(8) . .
N6 Cu2 N9 86.09(9) . .
O1 Cu2 N9 112.44(8) . .
N7 Cu2 N9 83.93(9) . .
O2 Cu2 Cu1 39.37(5) . .
N6 Cu2 Cu1 132.46(6) . .
O1 Cu2 Cu1 41.71(4) . .
N7 Cu2 Cu1 133.52(6) . .
N9 Cu2 Cu1 110.42(6) . .
C1 O1 Cu1 122.07(14) . .
C1 O1 Cu2 119.33(13) . .
Cu1 O1 Cu2 95.81(7) . .
Cu2 O2 Cu1 101.47(8) . .
Cu2 O2 H2 118(2) . .
Cu1 O2 H2 124(2) . .
H5A O5 H5B 99(3) . .
C7 N1 C8 114.54(18) . .
C7 N1 Cu1 126.01(15) . .
C8 N1 Cu1 119.41(14) . .
C13 N2 N3 106.0(2) . .
C13 N2 Cu1 133.86(17) . .
N3 N2 Cu1 117.53(15) . .
N2 N3 C11 110.8(2) . .
N2 N3 C9 120.76(18) . .
C11 N3 C9 128.4(2) . .
C17 N4 N5 104.4(14) . .
C15 N5 N4 110.6(13) . .
C15 N5 C9 125.8(19) . .
N4 N5 C9 121.3(18) . .
C18 N6 C19 113.02(19) . .
C18 N6 Cu2 125.72(16) . .
C19 N6 Cu2 120.94(15) . .
C24 N7 N8 105.7(2) . .
C24 N7 Cu2 137.03(18) . .
N8 N7 Cu2 117.16(17) . .
C22 N8 N7 110.7(2) . .
C22 N8 C20 128.9(2) . .
N7 N8 C20 120.4(2) . .
C28 N9 N10 103.6(3) . .
C28 N9 Cu2 146.6(2) . .
N10 N9 Cu2 109.71(18) . .
C26 N10 N9 112.4(3) . .
C26 N10 C20 128.1(2) . .
N9 N10 C20 119.3(2) . .
O1 C1 C6 119.0(2) . .
O1 C1 C2 120.46(19) . .
C6 C1 C2 120.5(2) . .
C3 C2 C1 118.1(2) . .
C3 C2 C7 118.3(2) . .
C1 C2 C7 123.4(2) . .
C4 C3 C2 119.5(2) . .
C4 C3 C29 116.3(2) . .
C2 C3 C29 124.2(2) . .
C3 C4 C5 122.8(2) . .
C3 C4 H4 118.6 . .
C5 C4 H4 118.6 . .
C4 C5 C6 119.0(2) . .
C4 C5 C30 116.8(2) . .
C6 C5 C30 124.1(2) . .
C5 C6 C1 119.1(2) . .
C5 C6 C18 117.7(2) . .
C1 C6 C18 123.2(2) . .
O4 C7 N1 122.6(2) . .
O4 C7 C2 117.16(19) . .
N1 C7 C2 120.19(19) . .
N1 C8 C9 114.16(19) . .
N1 C8 H8A 108.7 . .
C9 C8 H8A 108.7 . .
N1 C8 H8B 108.7 . .
C9 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
N5 C9 N3 105.3(13) . .
N5A C9 N3 111.7(7) . .
N5 C9 C8 120.2(12) . .
N5A C9 C8 110.3(8) . .
N3 C9 C8 112.51(19) . .
N5 C9 H9 106.0 . .
N3 C9 H9 106.0 . .
C8 C9 H9 106.0 . .
N3 C11 C12 107.3(2) . .
N3 C11 H11 126.4 . .
C12 C11 H11 126.4 . .
C11 C12 C13 105.3(2) . .
C11 C12 H12 127.3 . .
C13 C12 H12 127.3 . .
N2 C13 C12 110.6(2) . .
N2 C13 H13 124.7 . .
C12 C13 H13 124.7 . .
N5 C15 C16 106.8(13) . .
N5 C15 H15 126.6 . .
C16 C15 H15 126.6 . .
C17 C16 C15 105.8(11) . .
C17 C16 H16 127.1 . .
C15 C16 H16 127.1 . .
N4 C17 C16 111.1(12) . .
N4 C17 H17 124.4 . .
C16 C17 H17 124.4 . .
O3 C18 N6 122.4(2) . .
O3 C18 C6 118.6(2) . .
N6 C18 C6 119.0(2) . .
N6 C19 C20 113.9(2) . .
N6 C19 H19A 108.8 . .
C20 C19 H19A 108.8 . .
N6 C19 H19B 108.8 . .
C20 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
N10 C20 N8 110.9(2) . .
N10 C20 C19 112.6(2) . .
N8 C20 C19 113.0(2) . .
N10 C20 H20 106.6 . .
N8 C20 H20 106.6 . .
C19 C20 H20 106.6 . .
N8 C22 C23 107.5(2) . .
N8 C22 H22 126.2 . .
C23 C22 H22 126.2 . .
C22 C23 C24 105.4(2) . .
C22 C23 H23 127.3 . .
C24 C23 H23 127.3 . .
N7 C24 C23 110.6(2) . .
N7 C24 H24 124.7 . .
C23 C24 H24 124.7 . .
N10 C26 C27 107.0(3) . .
N10 C26 H26 126.5 . .
C27 C26 H26 126.5 . .
C26 C27 C28 104.8(3) . .
C26 C27 H27 127.6 . .
C28 C27 H27 127.6 . .
N9 C28 C27 112.2(3) . .
N9 C28 H28 123.9 . .
C27 C28 H28 123.9 . .
C3 C29 H29A 109.5 . .
C3 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C3 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C5 C30 H30A 109.5 . .
C5 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C5 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N5A C15A C16A 105.2(9) . .
N5A C15A H15A 127.4 . .
C16A C15A H15A 127.4 . .
C17A C16A C15A 107.5(9) . .
C17A C16A H16A 126.2 . .
C15A C16A H16A 126.2 . .
N4A C17A C16A 110.6(10) . .
N4A C17A H17A 124.7 . .
C16A C17A H17A 124.7 . .
C17A N4A N5A 104.8(9) . .
C17A N4A Cu1 144.4(10) . .
N5A N4A Cu1 109.5(9) . .
C15A N5A N4A 111.6(8) . .
C15A N5A C9 129.3(11) . .
N4A N5A C9 118.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9114(19) .
Cu1 O2 1.9199(17) .
Cu1 O1 1.9838(16) .
Cu1 N2 1.994(2) .
Cu1 N4A 2.442(18) .
Cu1 Cu2 2.9660(5) .
Cu2 O2 1.9111(17) .
Cu2 N6 1.916(2) .
Cu2 O1 2.0133(16) .
Cu2 N7 2.015(2) .
Cu2 N9 2.440(3) .
O1 C1 1.354(3) .
O2 H2 0.823(18) .
O3 C18 1.257(3) .
O4 C7 1.266(3) .
O5 H5A 0.831(18) .
O5 H5B 0.848(18) .
N1 C7 1.332(3) .
N1 C8 1.470(3) .
N2 C13 1.332(3) .
N2 N3 1.343(3) .
N3 C11 1.349(3) .
N3 C9 1.456(3) .
N4 C17 1.332(14) .
N4 N5 1.369(14) .
N5 C15 1.328(13) .
N5 C9 1.45(2) .
N6 C18 1.331(3) .
N6 C19 1.464(3) .
N7 C24 1.334(4) .
N7 N8 1.369(3) .
N8 C22 1.349(3) .
N8 C20 1.463(3) .
N9 C28 1.337(4) .
N9 N10 1.365(3) .
N10 C26 1.354(4) .
N10 C20 1.454(4) .
C1 C6 1.425(3) .
C1 C2 1.428(3) .
C2 C3 1.420(3) .
C2 C7 1.512(3) .
C3 C4 1.388(3) .
C3 C29 1.514(3) .
C4 C5 1.392(3) .
C4 H4 0.9500 .
C5 C6 1.408(3) .
C5 C30 1.514(3) .
C6 C18 1.510(3) .
C8 C9 1.526(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N5A 1.454(11) .
C9 H9 1.0000 .
C11 C12 1.370(4) .
C11 H11 0.9500 .
C12 C13 1.382(4) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C15 C16 1.374(14) .
C15 H15 0.9500 .
C16 C17 1.360(14) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C19 C20 1.520(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20 1.0000 .
C22 C23 1.378(4) .
C22 H22 0.9500 .
C23 C24 1.400(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C26 C27 1.369(5) .
C26 H26 0.9500 .
C27 C28 1.404(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C15A N5A 1.335(8) .
C15A C16A 1.379(12) .
C15A H15A 0.9500 .
C16A C17A 1.355(12) .
C16A H16A 0.9500 .
C17A N4A 1.329(10) .
C17A H17A 0.9500 .
N4A N5A 1.371(9) .
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
O5 H5A O4 0.831(18) 1.93(2) 2.725(2) 161(3) . yes
O2 H2 O5 0.823(18) 2.435(18) 3.252(3) 173(3) 9_654 yes
O5 H5B O3 0.848(18) 1.955(19) 2.777(2) 163(3) 5_544 yes
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
C13 N2 N3 C11 -1.8(3) . . . .
Cu1 N2 N3 C11 162.3(2) . . . .
C13 N2 N3 C9 -178.9(2) . . . .
Cu1 N2 N3 C9 -14.8(3) . . . .
C17 N4 N5 C15 -12(4) . . . .
C17 N4 N5 C9 -175(3) . . . .
C24 N7 N8 C22 0.5(3) . . . .
Cu2 N7 N8 C22 178.04(18) . . . .
C24 N7 N8 C20 -179.3(2) . . . .
Cu2 N7 N8 C20 -1.9(3) . . . .
C28 N9 N10 C26 0.7(3) . . . .
Cu2 N9 N10 C26 -176.37(18) . . . .
C28 N9 N10 C20 175.9(2) . . . .
Cu2 N9 N10 C20 -1.2(3) . . . .
Cu1 O1 C1 C6 156.15(16) . . . .
Cu2 O1 C1 C6 36.9(3) . . . .
Cu1 O1 C1 C2 -25.2(3) . . . .
Cu2 O1 C1 C2 -144.47(17) . . . .
O1 C1 C2 C3 170.3(2) . . . .
C6 C1 C2 C3 -11.1(3) . . . .
O1 C1 C2 C7 -14.7(3) . . . .
C6 C1 C2 C7 163.9(2) . . . .
C1 C2 C3 C4 3.9(3) . . . .
C7 C2 C3 C4 -171.4(2) . . . .
C1 C2 C3 C29 -175.2(2) . . . .
C7 C2 C3 C29 9.5(3) . . . .
C2 C3 C4 C5 4.2(3) . . . .
C29 C3 C4 C5 -176.6(2) . . . .
C3 C4 C5 C6 -5.1(4) . . . .
C3 C4 C5 C30 177.5(2) . . . .
C4 C5 C6 C1 -2.2(3) . . . .
C30 C5 C6 C1 174.9(2) . . . .
C4 C5 C6 C18 177.6(2) . . . .
C30 C5 C6 C18 -5.2(3) . . . .
O1 C1 C6 C5 -171.0(2) . . . .
C2 C1 C6 C5 10.3(3) . . . .
O1 C1 C6 C18 9.1(3) . . . .
C2 C1 C6 C18 -169.5(2) . . . .
C8 N1 C7 O4 -2.3(3) . . . .
Cu1 N1 C7 O4 175.38(16) . . . .
C8 N1 C7 C2 -179.53(19) . . . .
Cu1 N1 C7 C2 -1.8(3) . . . .
C3 C2 C7 O4 27.8(3) . . . .
C1 C2 C7 O4 -147.2(2) . . . .
C3 C2 C7 N1 -154.8(2) . . . .
C1 C2 C7 N1 30.2(3) . . . .
C7 N1 C8 C9 161.16(19) . . . .
Cu1 N1 C8 C9 -16.7(3) . . . .
C15 N5 C9 N3 125(3) . . . .
N4 N5 C9 N3 -74(3) . . . .
C15 N5 C9 C8 -107(3) . . . .
N4 N5 C9 C8 54(4) . . . .
N2 N3 C9 N5 86.3(10) . . . .
C11 N3 C9 N5 -90.3(11) . . . .
N2 N3 C9 N5A 78.3(7) . . . .
C11 N3 C9 N5A -98.3(8) . . . .
N2 N3 C9 C8 -46.4(3) . . . .
C11 N3 C9 C8 137.0(3) . . . .
N1 C8 C9 N5 -60.8(12) . . . .
N1 C8 C9 N5A -61.4(6) . . . .
N1 C8 C9 N3 64.0(3) . . . .
N2 N3 C11 C12 2.1(3) . . . .
C9 N3 C11 C12 179.0(3) . . . .
N3 C11 C12 C13 -1.5(4) . . . .
N3 N2 C13 C12 0.8(3) . . . .
Cu1 N2 C13 C12 -159.5(2) . . . .
C11 C12 C13 N2 0.5(4) . . . .
N4 N5 C15 C16 11(4) . . . .
C9 N5 C15 C16 174(2) . . . .
N5 C15 C16 C17 -6(3) . . . .
N5 N4 C17 C16 8(4) . . . .
C15 C16 C17 N4 -1(4) . . . .
C19 N6 C18 O3 5.7(3) . . . .
Cu2 N6 C18 O3 -167.80(18) . . . .
C19 N6 C18 C6 -170.7(2) . . . .
Cu2 N6 C18 C6 15.8(3) . . . .
C5 C6 C18 O3 -35.3(3) . . . .
C1 C6 C18 O3 144.5(2) . . . .
C5 C6 C18 N6 141.3(2) . . . .
C1 C6 C18 N6 -38.9(3) . . . .
C18 N6 C19 C20 -175.7(2) . . . .
Cu2 N6 C19 C20 -1.8(3) . . . .
C26 N10 C20 N8 -121.2(3) . . . .
N9 N10 C20 N8 64.4(3) . . . .
C26 N10 C20 C19 110.9(3) . . . .
N9 N10 C20 C19 -63.4(3) . . . .
C22 N8 C20 N10 110.9(3) . . . .
N7 N8 C20 N10 -69.2(3) . . . .
C22 N8 C20 C19 -121.4(3) . . . .
N7 N8 C20 C19 58.5(3) . . . .
N6 C19 C20 N10 71.2(3) . . . .
N6 C19 C20 N8 -55.6(3) . . . .
N7 N8 C22 C23 -0.4(3) . . . .
C20 N8 C22 C23 179.5(3) . . . .
N8 C22 C23 C24 0.1(3) . . . .
N8 N7 C24 C23 -0.5(3) . . . .
Cu2 N7 C24 C23 -177.2(2) . . . .
C22 C23 C24 N7 0.2(3) . . . .
N9 N10 C26 C27 -0.5(3) . . . .
C20 N10 C26 C27 -175.1(3) . . . .
N10 C26 C27 C28 0.0(4) . . . .
N10 N9 C28 C27 -0.7(4) . . . .
Cu2 N9 C28 C27 174.3(3) . . . .
C26 C27 C28 N9 0.4(4) . . . .
N5A C15A C16A C17A 3(2) . . . .
C15A C16A C17A N4A 1(3) . . . .
C16A C17A N4A N5A -4(3) . . . .
C16A C17A N4A Cu1 -168(3) . . . .
C16A C15A N5A N4A -5(2) . . . .
C16A C15A N5A C9 -174.8(16) . . . .
C17A N4A N5A C15A 6(3) . . . .
Cu1 N4A N5A C15A 176.2(13) . . . .
C17A N4A N5A C9 176.5(16) . . . .
Cu1 N4A N5A C9 -13(2) . . . .
N3 C9 N5A C15A 117.0(16) . . . .
C8 C9 N5A C15A -117.0(16) . . . .
N3 C9 N5A N4A -52(2) . . . .
C8 C9 N5A N4A 74.2(19) . . . .
