#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/80/1508079.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_1508079
loop_
_publ_author_name
'Mathivathanan, Logesh'
'Rivera-Carrillo, Marlyn'
'Raptis, Raphael G'
_publ_section_title
;
 Three new multinuclear motifs in Cu(II)-pyrazolate chemistry
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              201
_journal_page_last               205
_journal_paper_doi               10.1016/j.ica.2012.05.027
_journal_volume                  391
_journal_year                    2012
_chemical_formula_sum            'C52 H61 Cu12 N34 O10'
_chemical_formula_weight         2084.83
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.004(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.921(5)
_cell_length_b                   18.758(4)
_cell_length_c                   15.948(3)
_cell_measurement_temperature    298(2)
_cell_volume                     7555(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1356
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24639
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    3.377
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4156
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.435
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8583
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.2044
_refine_ls_R_factor_gt           0.0841
_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)+(0.1243P)²+0.5861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                3334
_reflns_number_total             8583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            comp-2.cif.txt
_cod_data_source_block           mr132b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1508079
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'
'-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 0.32040(5) 0.37078(7) 0.16200(9) 0.0550(4) Uani 1 1 d . A 1
Cu2 Cu 0.33011(5) 0.20807(7) 0.25201(8) 0.0495(4) Uani 1 1 d . A 1
Cu3 Cu 0.31283(5) 0.21961(7) 0.03479(9) 0.0567(4) Uani 1 1 d . A 1
Cu4 Cu 0.43942(5) 0.13156(6) 0.25375(9) 0.0535(4) Uani 1 1 d . A 1
Cu5 Cu 0.44179(5) 0.29727(8) 0.17187(10) 0.0647(5) Uani 1 1 d . A 1
Cu6 Cu 0.43358(19) 0.4673(5) 0.1758(11) 0.054(2) Uani 0.57(3) 1 d P A 1
Cu6A Cu 0.4372(2) 0.4830(5) 0.2188(15) 0.050(3) Uani 0.43(3) 1 d P . 2
O1 O 0.3059(2) 0.2656(4) 0.1459(4) 0.055(2) Uani 1 1 d . . .
H101 H 0.2674 0.2644 0.1398 0.066 Uiso 1 1 calc R A 1
O2 O 0.4221(2) 0.2331(3) 0.2558(5) 0.0547(19) Uani 1 1 d . . .
H103 H 0.4383 0.2513 0.3132 0.066 Uiso 1 1 calc R A 1
O3 O 0.4115(3) 0.3778(3) 0.2162(6) 0.065(2) Uani 1 1 d . . .
H102 H 0.4198 0.3767 0.2793 0.078 Uiso 1 1 calc R A 1
N1 N 0.3098(3) 0.3567(4) 0.2780(6) 0.054(2) Uani 1 1 d . . .
N2 N 0.3206(4) 0.2936(5) 0.3166(6) 0.059(2) Uani 1 1 d . A .
N3 N 0.3222(3) 0.1243(4) 0.1786(7) 0.056(2) Uani 1 1 d . . .
N4 N 0.3119(3) 0.1282(5) 0.0908(6) 0.058(2) Uani 1 1 d . A .
N5 N 0.3251(4) 0.3153(5) -0.0068(7) 0.065(3) Uani 1 1 d . . .
N6 N 0.3297(4) 0.3739(5) 0.0457(7) 0.070(3) Uani 1 1 d . A .
N7 N 0.3622(4) 0.1490(5) 0.3526(6) 0.057(2) Uani 1 1 d . . .
N8 N 0.4084(3) 0.1170(4) 0.3534(6) 0.052(2) Uani 1 1 d . A .
N9 N 0.4494(4) 0.1466(6) 0.1353(7) 0.071(3) Uani 1 1 d . . .
N10 N 0.4456(4) 0.2125(6) 0.0993(7) 0.074(3) Uani 1 1 d . A .
N11 N 0.4858(4) 0.3573(7) 0.1179(8) 0.097(4) Uani 1 1 d . . .
N12 N 0.4859(4) 0.4314(8) 0.1361(11) 0.148(7) Uani 1 1 d . A .
N13 N 0.3662(4) 0.5149(5) 0.1883(6) 0.062(3) Uani 1 1 d . . .
N14 N 0.3214(4) 0.4764(5) 0.1732(6) 0.063(3) Uani 1 1 d . A .
N15 N 0.4749(3) 0.0386(4) 0.2564(7) 0.072(3) Uani 1 1 d . . .
N16 N 0.4712(7) 0.5566(9) 0.1803(12) 0.063(5) Uani 0.50 1 d PD . .
N17 N 0.5222(8) 0.5630(10) 0.2194(14) 0.089(7) Uani 0.50 1 d PD . .
N18 N 0.2991(4) 0.1800(6) -0.0846(7) 0.076(3) Uani 1 1 d . . .
C27 C 0.3164(5) 0.1399(8) -0.1230(9) 0.074(4) Uani 1 1 d . A .
O4 O 0.3330(4) 0.0971(6) -0.1672(7) 0.111(4) Uani 1 1 d . . .
C1 C 0.3019(4) 0.4029(6) 0.3369(9) 0.065(3) Uani 1 1 d . A .
H1 H 0.2949 0.4510 0.3258 0.077 Uiso 1 1 calc R . .
C2 C 0.3051(6) 0.3717(7) 0.4162(10) 0.087(4) Uani 1 1 d . . .
H2 H 0.3001 0.3912 0.4673 0.105 Uiso 1 1 calc R A .
C3 C 0.3182(5) 0.3025(6) 0.3976(9) 0.075(4) Uani 1 1 d . A .
H3 H 0.3246 0.2661 0.4383 0.090 Uiso 1 1 calc R . .
C4 C 0.3198(4) 0.0537(6) 0.1988(8) 0.061(3) Uani 1 1 d . A .
H4 H 0.3258 0.0350 0.2541 0.073 Uiso 1 1 calc R . .
C5 C 0.3068(5) 0.0139(6) 0.1220(9) 0.071(4) Uani 1 1 d . . .
H5 H 0.3022 -0.0351 0.1166 0.086 Uiso 1 1 calc R A .
C6 C 0.3026(5) 0.0615(6) 0.0589(9) 0.066(3) Uani 1 1 d . A .
H6 H 0.2944 0.0504 0.0005 0.080 Uiso 1 1 calc R . .
C7 C 0.3339(6) 0.3334(8) -0.0822(9) 0.082(4) Uani 1 1 d . A .
H7 H 0.3340 0.3025 -0.1277 0.098 Uiso 1 1 calc R . .
C8 C 0.3428(6) 0.4058(9) -0.0823(10) 0.094(5) Uani 1 1 d . . .
H8 H 0.3497 0.4334 -0.1270 0.113 Uiso 1 1 calc R A .
C9 C 0.3392(5) 0.4281(8) -0.0029(10) 0.087(4) Uani 1 1 d . A .
H9 H 0.3428 0.4753 0.0154 0.105 Uiso 1 1 calc R . .
C10 C 0.3454(5) 0.1225(6) 0.4200(9) 0.066(3) Uani 1 1 d . A .
H10 H 0.3139 0.1353 0.4344 0.079 Uiso 1 1 calc R . .
C11 C 0.3815(5) 0.0735(7) 0.4656(9) 0.083(4) Uani 1 1 d . . .
H11 H 0.3797 0.0481 0.5149 0.099 Uiso 1 1 calc R A .
C12 C 0.4204(5) 0.0723(6) 0.4192(9) 0.076(4) Uani 1 1 d . A .
H12 H 0.4507 0.0441 0.4322 0.092 Uiso 1 1 calc R . .
C13 C 0.4455(5) 0.1005(8) 0.0701(11) 0.086(5) Uani 1 1 d . A .
H13 H 0.4454 0.0512 0.0761 0.103 Uiso 1 1 calc R . .
C14 C 0.4419(7) 0.1351(14) -0.0061(11) 0.130(8) Uani 1 1 d . . .
H14 H 0.4404 0.1158 -0.0604 0.156 Uiso 1 1 calc R A .
C15 C 0.4412(6) 0.2040(12) 0.0166(11) 0.110(6) Uani 1 1 d . A .
H15 H 0.4380 0.2416 -0.0223 0.132 Uiso 1 1 calc R . .
C16 C 0.5227(7) 0.3439(12) 0.0799(12) 0.122(8) Uani 1 1 d . A .
H16 H 0.5310 0.2984 0.0638 0.147 Uiso 1 1 calc R . .
C17 C 0.5467(8) 0.3993(19) 0.0665(16) 0.200(15) Uani 1 1 d . . .
H17 H 0.5746 0.4003 0.0387 0.240 Uiso 1 1 calc R A .
C18 C 0.5265(7) 0.4575(11) 0.0980(16) 0.180(12) Uani 1 1 d . A .
H18 H 0.5370 0.5046 0.0952 0.216 Uiso 1 1 calc R . .
C19 C 0.3502(6) 0.5826(7) 0.1880(11) 0.099(5) Uani 1 1 d . A .
H19 H 0.3729 0.6216 0.1969 0.119 Uiso 1 1 calc R . .
C20 C 0.2968(5) 0.5874(7) 0.1732(10) 0.091(5) Uani 1 1 d . . .
H20 H 0.2768 0.6288 0.1711 0.110 Uiso 1 1 calc R A .
C21 C 0.2787(5) 0.5200(6) 0.1621(8) 0.068(4) Uani 1 1 d . A .
H21 H 0.2434 0.5060 0.1492 0.081 Uiso 1 1 calc R . .
C22 C 0.4601(6) -0.0287(6) 0.2616(13) 0.116(7) Uani 1 1 d . A .
H22 H 0.4279 -0.0440 0.2715 0.140 Uiso 1 1 calc R . .
C23 C 0.5000 -0.0708(10) 0.2500 0.164(14) Uani 1 2 d SD . .
H23 H 0.5000 -0.1203 0.2500 0.197 Uiso 0.50 1 calc PRD A .
C24 C 0.4555(13) 0.6128(16) 0.1303(17) 0.087(9) Uani 0.50 1 d PD A 1
H24 H 0.4215 0.6196 0.0970 0.104 Uiso 0.50 1 calc PR A 1
C25 C 0.4973(14) 0.6598(15) 0.1352(17) 0.105(12) Uani 0.50 1 d PD A 1
H25 H 0.4972 0.7032 0.1070 0.127 Uiso 0.50 1 calc PR A 1
C26 C 0.5322(15) 0.6327(15) 0.182(2) 0.129(14) Uani 0.50 1 d PD A 1
H26 H 0.5654 0.6541 0.1968 0.155 Uiso 0.50 1 calc PR A 1
C100 C 0.6771(5) 0.7817(6) 0.3656(10) 0.094(5) Uani 1 1 d D . .
H10A H 0.6851 0.8259 0.3961 0.140 Uiso 1 1 calc R . .
H10B H 0.7043 0.7709 0.3356 0.140 Uiso 1 1 calc R . .
H10C H 0.6751 0.7442 0.4057 0.140 Uiso 1 1 calc R . .
O2W O 0.6183(8) 0.7890(8) 0.2941(16) 0.47(3) Uani 1 1 d 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 N1 173.9(4) . .
N6 Cu1 N14 93.1(4) . .
N1 Cu1 N14 93.0(4) . .
N6 Cu1 O1 88.1(4) . .
N1 Cu1 O1 85.8(3) . .
N14 Cu1 O1 170.3(3) . .
N6 Cu1 O3 91.1(4) . .
N1 Cu1 O3 90.1(3) . .
N14 Cu1 O3 85.3(3) . .
O1 Cu1 O3 104.3(2) . .
N3 Cu2 N2 167.0(4) . .
N3 Cu2 N7 90.2(4) . .
N2 Cu2 N7 96.5(4) . .
N3 Cu2 O1 87.5(3) . .
N2 Cu2 O1 87.1(3) . .
N7 Cu2 O1 173.0(4) . .
N3 Cu2 O2 98.1(3) . .
N2 Cu2 O2 93.9(3) . .
N7 Cu2 O2 81.7(3) . .
O1 Cu2 O2 92.1(3) . .
N4 Cu3 N5 170.0(4) . .
N4 Cu3 N18 95.3(4) . .
N5 Cu3 N18 91.5(5) . .
N4 Cu3 O1 87.7(3) . .
N5 Cu3 O1 87.7(4) . .
N18 Cu3 O1 164.6(3) . .
N8 Cu4 O2 89.1(3) . .
N8 Cu4 N15 97.7(4) . .
O2 Cu4 N15 165.8(3) . .
N8 Cu4 N9 163.7(4) . .
O2 Cu4 N9 87.5(4) . .
N15 Cu4 N9 89.2(4) . .
O3 Cu5 N11 92.1(5) . .
O3 Cu5 O2 92.4(3) . .
N11 Cu5 O2 159.1(4) . .
O3 Cu5 N10 158.3(4) . .
N11 Cu5 N10 95.5(6) . .
O2 Cu5 N10 87.7(4) . .
N12 Cu6 O3 95.6(6) . .
N12 Cu6 N16 85.5(7) . .
O3 Cu6 N16 157.9(11) . .
N12 Cu6 N13 164.8(10) . .
O3 Cu6 N13 91.3(4) . .
N16 Cu6 N13 93.1(7) . .
N16 Cu6A N13 101.0(7) . .
N16 Cu6A N17 49.0(9) . 2_655
N13 Cu6A N17 105.5(9) . 2_655
N16 Cu6A O3 153.1(14) . .
N13 Cu6A O3 90.4(5) . .
N17 Cu6A O3 150.1(11) 2_655 .
N16 Cu6A N12 75.4(8) . .
N13 Cu6A N12 129.0(13) . .
N17 Cu6A N12 108.4(8) 2_655 .
O3 Cu6A N12 78.4(7) . .
Cu2 O1 Cu1 114.2(3) . .
Cu2 O1 Cu3 116.3(3) . .
Cu1 O1 Cu3 118.7(4) . .
Cu2 O1 H101 101.1 . .
Cu1 O1 H101 101.1 . .
Cu3 O1 H101 101.1 . .
Cu5 O2 Cu4 119.5(4) . .
Cu5 O2 Cu2 120.8(3) . .
Cu4 O2 Cu2 92.3(2) . .
Cu5 O2 H103 107.6 . .
Cu4 O2 H103 107.6 . .
Cu2 O2 H103 107.6 . .
Cu5 O3 Cu6 112.7(6) . .
Cu5 O3 Cu6A 126.9(6) . .
Cu6 O3 Cu6A 20.62(17) . .
Cu5 O3 Cu1 106.5(3) . .
Cu6 O3 Cu1 106.1(3) . .
Cu6A O3 Cu1 110.8(3) . .
Cu5 O3 H102 110.4 . .
Cu6 O3 H102 110.4 . .
Cu6A O3 H102 90.3 . .
Cu1 O3 H102 110.4 . .
C1 N1 N2 107.6(10) . .
C1 N1 Cu1 131.4(8) . .
N2 N1 Cu1 119.9(7) . .
C3 N2 N1 106.8(9) . .
C3 N2 Cu2 131.3(8) . .
N1 N2 Cu2 121.6(8) . .
C4 N3 N4 106.5(9) . .
C4 N3 Cu2 130.2(9) . .
N4 N3 Cu2 123.0(7) . .
C6 N4 N3 108.3(10) . .
C6 N4 Cu3 131.7(9) . .
N3 N4 Cu3 120.0(7) . .
C7 N5 N6 110.0(11) . .
C7 N5 Cu3 128.2(10) . .
N6 N5 Cu3 121.7(8) . .
C9 N6 N5 105.0(12) . .
C9 N6 Cu1 131.5(11) . .
N5 N6 Cu1 123.5(8) . .
N8 N7 C10 106.1(9) . .
N8 N7 Cu2 118.2(7) . .
C10 N7 Cu2 134.9(8) . .
C12 N8 N7 110.0(10) . .
C12 N8 Cu4 131.8(9) . .
N7 N8 Cu4 117.4(7) . .
C13 N9 N10 106.0(12) . .
C13 N9 Cu4 130.1(11) . .
N10 N9 Cu4 121.3(8) . .
C15 N10 N9 107.2(13) . .
C15 N10 Cu5 133.0(13) . .
N9 N10 Cu5 119.5(8) . .
C16 N11 N12 109.1(14) . .
C16 N11 Cu5 132.9(14) . .
N12 N11 Cu5 116.8(10) . .
C18 N12 N11 102.5(16) . .
C18 N12 Cu6 137.1(14) . .
N11 N12 Cu6 119.0(9) . .
C18 N12 Cu6A 132.5(16) . .
N11 N12 Cu6A 124.7(9) . .
Cu6 N12 Cu6A 15.9(3) . .
C19 N13 N14 104.7(9) . .
C19 N13 Cu6A 125.9(9) . .
N14 N13 Cu6A 128.9(7) . .
C19 N13 Cu6 134.4(9) . .
N14 N13 Cu6 118.6(8) . .
Cu6A N13 Cu6 21.4(3) . .
N13 N14 C21 110.3(9) . .
N13 N14 Cu1 123.1(7) . .
C21 N14 Cu1 126.5(8) . .
C22 N15 N15 107.9(7) . 2_655
C22 N15 Cu4 134.8(8) . .
N15 N15 Cu4 117.0(3) 2_655 .
C24 N16 N17 110(2) . .
C24 N16 N17 119.8(13) . 2_655
N17 N16 N17 69.4(17) . 2_655
C24 N16 Cu6A 134(2) . .
N17 N16 Cu6A 114.5(16) . .
N17 N16 Cu6A 70.4(14) 2_655 .
C24 N16 Cu6 125.6(19) . .
N17 N16 Cu6 122.3(15) . .
N17 N16 Cu6 92.4(14) 2_655 .
Cu6A N16 Cu6 22.3(4) . .
N16 N17 C26 98(2) . .
N16 N17 N16 109.8(17) . 2_655
C26 N17 N16 118.9(16) . 2_655
N16 N17 N17 62.1(14) . 2_655
C26 N17 N17 116.0(12) . 2_655
N16 N17 N17 48.5(12) 2_655 2_655
N16 N17 Cu6A 121.8(16) . 2_655
C26 N17 Cu6A 139(2) . 2_655
N16 N17 Cu6A 60.6(13) 2_655 2_655
N17 N17 Cu6A 93.9(13) 2_655 2_655
C27 N18 Cu3 139.4(10) . .
N18 C27 O4 177.0(15) . .
N1 C1 C2 112.6(11) . .
N1 C1 H1 123.7 . .
C2 C1 H1 123.7 . .
C1 C2 C3 99.7(12) . .
C1 C2 H2 130.2 . .
C3 C2 H2 130.2 . .
N2 C3 C2 113.3(12) . .
N2 C3 H3 123.4 . .
C2 C3 H3 123.4 . .
N3 C4 C5 108.8(11) . .
N3 C4 H4 125.6 . .
C5 C4 H4 125.6 . .
C6 C5 C4 105.4(11) . .
C6 C5 H5 127.3 . .
C4 C5 H5 127.3 . .
C5 C6 N4 110.9(11) . .
C5 C6 H6 124.5 . .
N4 C6 H6 124.5 . .
N5 C7 C8 108.6(13) . .
N5 C7 H7 125.7 . .
C8 C7 H7 125.7 . .
C9 C8 C7 104.8(13) . .
C9 C8 H8 127.6 . .
C7 C8 H8 127.6 . .
N6 C9 C8 111.6(14) . .
N6 C9 H9 124.2 . .
C8 C9 H9 124.2 . .
N7 C10 C11 111.3(12) . .
N7 C10 H10 124.4 . .
C11 C10 H10 124.4 . .
C12 C11 C10 102.5(12) . .
C12 C11 H11 128.7 . .
C10 C11 H11 128.7 . .
N8 C12 C11 110.1(11) . .
N8 C12 H12 124.9 . .
C11 C12 H12 124.9 . .
N9 C13 C14 111.2(16) . .
N9 C13 H13 124.4 . .
C14 C13 H13 124.4 . .
C15 C14 C13 102.7(16) . .
C15 C14 H14 128.6 . .
C13 C14 H14 128.6 . .
N10 C15 C14 112.7(18) . .
N10 C15 H15 123.6 . .
C14 C15 H15 123.6 . .
N11 C16 C17 112(2) . .
N11 C16 H16 124.0 . .
C17 C16 H16 124.0 . .
C16 C17 C18 111(2) . .
C16 C17 H17 124.6 . .
C18 C17 H17 124.6 . .
C17 C18 N12 105.6(19) . .
C17 C18 H18 127.2 . .
N12 C18 H18 127.2 . .
N13 C19 C20 111.7(12) . .
N13 C19 H19 124.1 . .
C20 C19 H19 124.1 . .
C21 C20 C19 105.9(11) . .
C21 C20 H20 127.1 . .
C19 C20 H20 127.1 . .
C20 C21 N14 107.3(11) . .
C20 C21 H21 126.3 . .
N14 C21 H21 126.3 . .
N15 C22 C23 108.0(13) . .
N15 C22 H22 126.0 . .
C23 C22 H22 126.0 . .
C22 C23 C22 108.1(17) . 2_655
C22 C23 H23 125.9 . .
C22 C23 H23 125.9 2_655 .
N16 C24 C25 110(3) . .
N16 C24 H24 125.0 . .
C25 C24 H24 125.0 . .
C26 C25 C24 104(3) . .
C26 C25 H25 128.0 . .
C24 C25 H25 128.0 . .
C25 C26 N17 118(3) . .
C25 C26 H26 121.1 . .
N17 C26 H26 121.1 . .
O2W C100 H10A 109.5 . .
O2W C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
O2W C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.925(11) .
Cu1 N1 1.948(10) .
Cu1 N14 1.989(9) .
Cu1 O1 2.014(7) .
Cu1 O3 2.329(7) .
Cu2 N3 1.943(9) .
Cu2 N2 1.952(9) .
Cu2 N7 1.972(9) .
Cu2 O1 1.986(7) .
Cu2 O2 2.417(7) .
Cu3 N4 1.937(9) .
Cu3 N5 1.964(10) .
Cu3 N18 1.999(12) .
Cu3 O1 2.015(7) .
Cu4 N8 1.954(9) .
Cu4 O2 1.958(6) .
Cu4 N15 1.967(8) .
Cu4 N9 1.984(12) .
Cu5 O3 1.911(8) .
Cu5 N11 1.938(11) .
Cu5 O2 1.952(7) .
Cu5 N10 1.981(11) .
Cu6 N12 1.754(18) .
Cu6 O3 1.931(8) .
Cu6 N16 1.93(2) .
Cu6 N13 2.010(12) .
Cu6A N16 1.82(2) .
Cu6A N13 1.891(10) .
Cu6A N17 1.97(3) 2_655
Cu6A O3 2.079(12) .
Cu6A N12 2.24(3) .
O1 H101 0.9800 .
O2 H103 0.9800 .
O3 H102 0.9800 .
N1 C1 1.327(14) .
N1 N2 1.334(11) .
N2 C3 1.318(15) .
N3 C4 1.369(13) .
N3 N4 1.366(12) .
N4 C6 1.351(13) .
N5 C7 1.317(16) .
N5 N6 1.370(13) .
N6 C9 1.334(15) .
N7 N8 1.339(11) .
N7 C10 1.342(14) .
N8 C12 1.324(14) .
N9 C13 1.339(15) .
N9 N10 1.356(13) .
N10 C15 1.309(18) .
N11 C16 1.266(19) .
N11 N12 1.421(19) .
N12 C18 1.415(19) .
N13 C19 1.335(14) .
N13 N14 1.343(12) .
N14 C21 1.357(12) .
N15 C22 1.325(13) .
N15 N15 1.364(17) 2_655
N16 C24 1.33(3) .
N16 N17 1.334(16) .
N16 N17 1.57(3) 2_655
N17 C26 1.48(3) .
N17 N16 1.58(3) 2_655
N17 N17 1.67(4) 2_655
N17 Cu6A 1.97(3) 2_655
N18 C27 1.127(16) .
C27 O4 1.209(16) .
C1 C2 1.380(18) .
C1 H1 0.9300 .
C2 C3 1.389(15) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.407(16) .
C4 H4 0.9300 .
C5 C6 1.332(16) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.378(19) .
C7 H7 0.9300 .
C8 C9 1.356(19) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.393(16) .
C10 H10 0.9300 .
C11 C12 1.380(18) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.36(2) .
C13 H13 0.9300 .
C14 C15 1.34(2) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.25(3) .
C16 H16 0.9300 .
C17 C18 1.36(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.352(17) .
C19 H19 0.9300 .
C20 C21 1.346(16) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.346(16) .
C22 H22 0.9300 .
C23 C22 1.346(16) 2_655
C23 H23 0.9300 .
C24 C25 1.38(4) .
C24 H24 0.9300 .
C25 C26 1.16(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C100 O2W 1.690(18) .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
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 0.937 0.301 0.064 23 6 ' '
2 0.437 0.801 0.064 23 6 ' '
3 0.063 0.301 0.436 23 6 ' '
4 0.563 0.801 0.436 23 6 ' '
5 0.437 0.199 0.564 23 6 ' '
6 0.937 0.699 0.564 23 6 ' '
7 0.563 0.199 0.936 23 6 ' '
8 0.063 0.699 0.936 23 6 ' '
