#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:52:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179132 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309476.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_4309476
loop_
_publ_author_name
'Sandip Saha'
'Subratanath Koner'
'Jean-Pierre Tuchagues'
'Athanassios K. Boudalis'
'Ken-Ichi Okamoto'
'Surajit Banerjee'
'Dasarath Mal'
_publ_section_title
;
Cation-Dependent Nuclearity of the Copper-Azido Moiety: Synthesis,
Structure, and Magnetic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6379
_journal_page_last               6385
_journal_paper_doi               10.1021/ic050117u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C24 H56 Cu3 N26'
_chemical_formula_weight         899.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8110(17)
_cell_length_b                   37.266(3)
_cell_length_c                   13.7960(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.93
_cell_measurement_theta_min      6.24
_cell_volume                     4330.8(10)
_computing_cell_refinement       'Argus (Nonius, MACH3 software)'
_computing_data_collection       'Argus (Nonius, MACH3 software)'
_computing_data_reduction        'Maxus (Nonius software)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.745
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5692
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        <3%
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0457
_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)+(0.0625P)²+1.0521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                4182
_reflns_number_total             5692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050117usi20050125_040712_3.cif
_cod_data_source_block           max
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4309476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.37456(7) 0.144979(18) 0.69560(5) 0.03985(19) Uani 1 1 d . . .
Cu2 Cu 0.03074(7) 0.124451(17) 0.70804(5) 0.03589(18) Uani 1 1 d . . .
Cu3 Cu -0.31027(7) 0.103272(18) 0.72403(5) 0.03902(19) Uani 1 1 d . . .
N1 N 0.5347(5) 0.11475(13) 0.7995(3) 0.0482(12) Uani 1 1 d . . .
N2 N 0.5606(6) 0.11826(15) 0.8891(4) 0.0606(14) Uani 1 1 d . . .
N3 N 0.5860(9) 0.1216(2) 0.9743(5) 0.110(3) Uani 1 1 d . . .
N4 N 0.2817(6) 0.18778(15) 0.6207(5) 0.0709(16) Uani 1 1 d . . .
N5 N 0.3289(6) 0.20150(14) 0.5584(4) 0.0590(14) Uani 1 1 d . . .
N6 N 0.3743(8) 0.21616(17) 0.4987(5) 0.088(2) Uani 1 1 d . . .
N7 N 0.2296(5) 0.14990(13) 0.7852(3) 0.0445(11) Uani 1 1 d . . .
N8 N 0.2254(5) 0.17860(15) 0.8279(4) 0.0469(12) Uani 1 1 d . . .
N9 N 0.2223(7) 0.20492(16) 0.8676(5) 0.0778(18) Uani 1 1 d . . .
N10 N -0.0995(5) 0.14268(12) 0.7906(4) 0.0455(11) Uani 1 1 d . . .
N11 N -0.0500(6) 0.14754(15) 0.8800(4) 0.0603(14) Uani 1 1 d . . .
N12 N -0.0091(8) 0.1527(2) 0.9647(5) 0.110(3) Uani 1 1 d . . .
N13 N -0.4686(5) 0.13305(12) 0.6220(3) 0.0458(12) Uani 1 1 d . . .
N14 N -0.4957(6) 0.12990(15) 0.5319(4) 0.0608(14) Uani 1 1 d . . .
N15 N -0.5191(9) 0.1259(2) 0.4469(5) 0.118(3) Uani 1 1 d . . .
N16 N -0.2154(6) 0.06066(15) 0.7988(4) 0.0647(15) Uani 1 1 d . . .
N17 N -0.2552(6) 0.04767(15) 0.8655(4) 0.0623(14) Uani 1 1 d . . .
N18 N -0.2948(9) 0.03306(19) 0.9283(5) 0.103(2) Uani 1 1 d . . .
N19 N -0.1673(5) 0.09852(12) 0.6320(3) 0.0416(11) Uani 1 1 d . . .
N20 N -0.1591(5) 0.06990(14) 0.5919(3) 0.0421(11) Uani 1 1 d . . .
N21 N -0.1535(7) 0.04318(15) 0.5523(4) 0.0668(15) Uani 1 1 d . . .
N22 N 0.1606(5) 0.10612(13) 0.6256(3) 0.0473(12) Uani 1 1 d . . .
N23 N 0.1130(6) 0.10231(14) 0.5355(4) 0.0563(13) Uani 1 1 d . . .
N24 N 0.0728(8) 0.0976(2) 0.4500(5) 0.104(2) Uani 1 1 d . . .
N25 N -0.7762(5) -0.01168(12) 0.7671(3) 0.0445(11) Uani 1 1 d . . .
N26 N 0.3376(5) 0.23781(12) 0.1731(3) 0.0452(11) Uani 1 1 d . . .
C1 C -0.7514(7) 0.00615(16) 0.6738(4) 0.0493(15) Uani 1 1 d . . .
H1A H -0.7919 -0.0098 0.6166 0.059 Uiso 1 1 calc R . .
H1B H -0.8153 0.0278 0.6600 0.059 Uiso 1 1 calc R . .
C2 C -0.5840(8) 0.0160(2) 0.6791(5) 0.077(2) Uani 1 1 d . . .
H2A H -0.5187 -0.0054 0.6908 0.092 Uiso 1 1 calc R . .
H2B H -0.5417 0.0323 0.7355 0.092 Uiso 1 1 calc R . .
C3 C -0.5778(8) 0.03384(18) 0.5815(5) 0.072(2) Uani 1 1 d . . .
H3A H -0.4691 0.0369 0.5826 0.108 Uiso 1 1 calc R . .
H3B H -0.6288 0.0568 0.5752 0.108 Uiso 1 1 calc R . .
H3C H -0.6315 0.0190 0.5249 0.108 Uiso 1 1 calc R . .
C4 C -0.9543(7) -0.02035(17) 0.7386(5) 0.0550(16) Uani 1 1 d . . .
H4A H -1.0125 0.0020 0.7220 0.066 Uiso 1 1 calc R . .
H4B H -0.9810 -0.0348 0.6775 0.066 Uiso 1 1 calc R . .
C5 C -1.0127(8) -0.0396(2) 0.8167(5) 0.080(2) Uani 1 1 d . . .
H5A H -0.9874 -0.0258 0.8789 0.095 Uiso 1 1 calc R . .
H5B H -0.9619 -0.0629 0.8315 0.095 Uiso 1 1 calc R . .
C6 C -1.1911(8) -0.0442(2) 0.7744(6) 0.084(2) Uani 1 1 d . . .
H6A H -1.2302 -0.0573 0.8220 0.126 Uiso 1 1 calc R . .
H6B H -1.2152 -0.0571 0.7115 0.126 Uiso 1 1 calc R . .
H6C H -1.2408 -0.0210 0.7629 0.126 Uiso 1 1 calc R . .
C7 C -0.7274(7) 0.01265(15) 0.8588(4) 0.0512(15) Uani 1 1 d . . .
H7A H -0.6131 0.0155 0.8778 0.061 Uiso 1 1 calc R . .
H7B H -0.7525 0.0006 0.9145 0.061 Uiso 1 1 calc R . .
C8 C -0.8015(8) 0.04970(17) 0.8480(5) 0.0624(18) Uani 1 1 d . . .
H8A H -0.7598 0.0642 0.8032 0.075 Uiso 1 1 calc R . .
H8B H -0.9156 0.0478 0.8186 0.075 Uiso 1 1 calc R . .
C9 C -0.7639(11) 0.0673(2) 0.9512(5) 0.098(3) Uani 1 1 d . . .
H9A H -0.8132 0.0905 0.9447 0.147 Uiso 1 1 calc R . .
H9B H -0.6511 0.0698 0.9789 0.147 Uiso 1 1 calc R . .
H9C H -0.8038 0.0526 0.9955 0.147 Uiso 1 1 calc R . .
C10 C -0.6774(7) -0.04529(15) 0.7965(4) 0.0560(16) Uani 1 1 d . . .
H10A H -0.6970 -0.0553 0.8565 0.067 Uiso 1 1 calc R . .
H10B H -0.5662 -0.0386 0.8145 0.067 Uiso 1 1 calc R . .
C11 C -0.7071(9) -0.07434(18) 0.7159(5) 0.077(2) Uani 1 1 d . . .
H11A H -0.8193 -0.0801 0.6927 0.093 Uiso 1 1 calc R . .
H11B H -0.6753 -0.0659 0.6583 0.093 Uiso 1 1 calc R . .
C12 C -0.6127(11) -0.10751(19) 0.7601(6) 0.096(3) Uani 1 1 d . . .
H12A H -0.6343 -0.1262 0.7100 0.144 Uiso 1 1 calc R . .
H12B H -0.6426 -0.1154 0.8182 0.144 Uiso 1 1 calc R . .
H12C H -0.5014 -0.1020 0.7801 0.144 Uiso 1 1 calc R . .
C13 C 0.3169(6) 0.25864(16) 0.2631(4) 0.0461(14) Uani 1 1 d . . .
H13A H 0.3578 0.2441 0.3235 0.055 Uiso 1 1 calc R . .
H13B H 0.3816 0.2801 0.2716 0.055 Uiso 1 1 calc R . .
C14 C 0.1488(8) 0.2696(2) 0.2564(5) 0.0704(19) Uani 1 1 d . . .
H14A H 0.1096 0.2861 0.2003 0.084 Uiso 1 1 calc R . .
H14B H 0.0808 0.2486 0.2436 0.084 Uiso 1 1 calc R . .
C15 C 0.1421(8) 0.28719(19) 0.3523(5) 0.075(2) Uani 1 1 d . . .
H15A H 0.0334 0.2897 0.3517 0.112 Uiso 1 1 calc R . .
H15B H 0.1905 0.3105 0.3577 0.112 Uiso 1 1 calc R . .
H15C H 0.1980 0.2727 0.4091 0.112 Uiso 1 1 calc R . .
C16 C 0.5125(7) 0.22832(17) 0.1984(4) 0.0556(16) Uani 1 1 d . . .
H16A H 0.5733 0.2504 0.2133 0.067 Uiso 1 1 calc R . .
H16B H 0.5406 0.2140 0.2598 0.067 Uiso 1 1 calc R . .
C17 C 0.5643(8) 0.2081(2) 0.1179(5) 0.073(2) Uani 1 1 d . . .
H17A H 0.5123 0.1849 0.1062 0.087 Uiso 1 1 calc R . .
H17B H 0.5331 0.2214 0.0548 0.087 Uiso 1 1 calc R . .
C18 C 0.7424(8) 0.2030(2) 0.1515(6) 0.085(2) Uani 1 1 d . . .
H18A H 0.7720 0.1872 0.1051 0.128 Uiso 1 1 calc R . .
H18B H 0.7747 0.1927 0.2182 0.128 Uiso 1 1 calc R . .
H18C H 0.7935 0.2258 0.1526 0.128 Uiso 1 1 calc R . .
C19 C 0.2834(7) 0.25946(15) 0.0764(4) 0.0462(14) Uani 1 1 d . . .
H19A H 0.3001 0.2451 0.0217 0.055 Uiso 1 1 calc R . .
H19B H 0.1700 0.2635 0.0612 0.055 Uiso 1 1 calc R . .
C20 C 0.3625(9) 0.29517(18) 0.0765(5) 0.0669(19) Uani 1 1 d . . .
H20A H 0.3311 0.3114 0.1220 0.080 Uiso 1 1 calc R . .
H20B H 0.4768 0.2922 0.1010 0.080 Uiso 1 1 calc R . .
C21 C 0.3175(11) 0.3109(2) -0.0283(5) 0.100(3) Uani 1 1 d . . .
H21A H 0.3575 0.3350 -0.0253 0.151 Uiso 1 1 calc R . .
H21B H 0.2040 0.3112 -0.0556 0.151 Uiso 1 1 calc R . .
H21C H 0.3623 0.2966 -0.0709 0.151 Uiso 1 1 calc R . .
C22 C 0.2377(7) 0.20321(14) 0.1554(4) 0.0524(15) Uani 1 1 d . . .
H22A H 0.1264 0.2099 0.1349 0.063 Uiso 1 1 calc R . .
H22B H 0.2576 0.1903 0.0993 0.063 Uiso 1 1 calc R . .
C23 C 0.2667(9) 0.17786(18) 0.2448(5) 0.077(2) Uani 1 1 d . . .
H23A H 0.3745 0.1688 0.2614 0.092 Uiso 1 1 calc R . .
H23B H 0.2557 0.1909 0.3032 0.092 Uiso 1 1 calc R . .
C24 C 0.1546(11) 0.1472(2) 0.2234(6) 0.110(3) Uani 1 1 d . . .
H24A H 0.1776 0.1317 0.2814 0.164 Uiso 1 1 calc R . .
H24B H 0.1657 0.1341 0.1659 0.164 Uiso 1 1 calc R . .
H24C H 0.0479 0.1560 0.2090 0.164 Uiso 1 1 calc R . .
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'
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
N4 Cu1 N13 99.2(2) . 1_655 ?
N4 Cu1 N7 90.4(2) . . ?
N13 Cu1 N7 170.42(19) 1_655 . ?
N4 Cu1 N1 157.8(2) . . ?
N13 Cu1 N1 78.12(17) 1_655 . ?
N7 Cu1 N1 92.92(18) . . ?
N4 Cu1 N22 97.2(2) . . ?
N13 Cu1 N22 104.26(17) 1_655 . ?
N7 Cu1 N22 74.54(17) . . ?
N1 Cu1 N22 104.82(18) . . ?
N22 Cu2 N10 179.9(2) . . ?
N22 Cu2 N19 95.48(18) . . ?
N10 Cu2 N19 84.43(18) . . ?
N22 Cu2 N7 84.52(18) . . ?
N10 Cu2 N7 95.57(18) . . ?
N19 Cu2 N7 179.3(2) . . ?
N16 Cu3 N1 98.7(2) . 1_455 ?
N16 Cu3 N13 158.2(2) . . ?
N1 Cu3 N13 78.77(18) 1_455 . ?
N16 Cu3 N19 90.7(2) . . ?
N1 Cu3 N19 170.60(19) 1_455 . ?
N13 Cu3 N19 92.34(18) . . ?
N16 Cu3 N10 97.8(2) . . ?
N1 Cu3 N10 104.33(17) 1_455 . ?
N13 Cu3 N10 103.77(19) . . ?
N19 Cu3 N10 74.60(16) . . ?
N2 N1 Cu3 127.7(4) . 1_655 ?
N2 N1 Cu1 123.5(4) . . ?
Cu3 N1 Cu1 101.0(2) 1_655 . ?
N3 N2 N1 179.7(9) . . ?
N5 N4 Cu1 124.1(4) . . ?
N6 N5 N4 177.5(7) . . ?
N8 N7 Cu2 121.5(4) . . ?
N8 N7 Cu1 119.0(4) . . ?
Cu2 N7 Cu1 104.0(2) . . ?
N9 N8 N7 179.6(7) . . ?
N11 N10 Cu2 123.6(4) . . ?
N11 N10 Cu3 120.6(4) . . ?
Cu2 N10 Cu3 94.98(18) . . ?
N12 N11 N10 177.1(7) . . ?
N14 N13 Cu1 126.4(4) . 1_455 ?
N14 N13 Cu3 124.0(4) . . ?
Cu1 N13 Cu3 102.12(19) 1_455 . ?
N15 N14 N13 177.8(7) . . ?
N17 N16 Cu3 124.7(4) . . ?
N18 N17 N16 176.1(8) . . ?
N20 N19 Cu2 120.3(4) . . ?
N20 N19 Cu3 119.3(3) . . ?
Cu2 N19 Cu3 103.6(2) . . ?
N21 N20 N19 178.6(6) . . ?
N23 N22 Cu2 123.9(4) . . ?
N23 N22 Cu1 119.6(4) . . ?
Cu2 N22 Cu1 94.68(18) . . ?
N24 N23 N22 177.0(7) . . ?
C10 N25 C7 105.8(4) . . ?
C10 N25 C1 112.0(4) . . ?
C7 N25 C1 111.7(4) . . ?
C10 N25 C4 111.1(4) . . ?
C7 N25 C4 111.0(4) . . ?
C1 N25 C4 105.3(4) . . ?
C19 N26 C16 111.3(4) . . ?
C19 N26 C13 111.5(4) . . ?
C16 N26 C13 106.7(4) . . ?
C19 N26 C22 106.8(4) . . ?
C16 N26 C22 109.6(4) . . ?
C13 N26 C22 110.9(4) . . ?
C2 C1 N25 116.7(5) . . ?
C2 C1 H1A 108.1 . . ?
N25 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
N25 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 C3 110.8(6) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N25 117.0(5) . . ?
C5 C4 H4A 108.0 . . ?
N25 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
N25 C4 H4B 108.0 . . ?
H4A C4 H4B 107.3 . . ?
C4 C5 C6 108.2(6) . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N25 C7 C8 117.0(5) . . ?
N25 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
N25 C7 H7B 108.0 . . ?
C8 C7 H7B 108.0 . . ?
H7A C7 H7B 107.3 . . ?
C9 C8 C7 109.4(5) . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N25 C10 C11 115.6(5) . . ?
N25 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N25 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C10 109.3(6) . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N26 116.0(5) . . ?
C14 C13 H13A 108.3 . . ?
N26 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
N26 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 110.9(5) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N26 116.7(5) . . ?
C17 C16 H16A 108.1 . . ?
N26 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
N26 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C18 C17 C16 110.2(5) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N26 116.4(5) . . ?
C20 C19 H19A 108.2 . . ?
N26 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
N26 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
C21 C20 C19 110.7(5) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N26 116.2(5) . . ?
C23 C22 H22A 108.2 . . ?
N26 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
N26 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C22 112.0(6) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 N4 1.946(5) . ?
Cu1 N13 1.990(4) 1_655 ?
Cu1 N7 2.029(4) . ?
Cu1 N1 2.032(5) . ?
Cu1 N22 2.348(4) . ?
Cu2 N22 1.957(4) . ?
Cu2 N10 1.961(4) . ?
Cu2 N19 2.001(4) . ?
Cu2 N7 2.002(4) . ?
Cu3 N16 1.944(5) . ?
Cu3 N1 1.992(4) 1_455 ?
Cu3 N13 2.002(4) . ?
Cu3 N19 2.041(4) . ?
Cu3 N10 2.334(5) . ?
N1 N2 1.196(6) . ?
N1 Cu3 1.993(4) 1_655 ?
N2 N3 1.136(7) . ?
N4 N5 1.176(7) . ?
N5 N6 1.154(7) . ?
N7 N8 1.227(6) . ?
N8 N9 1.128(6) . ?
N10 N11 1.195(6) . ?
N11 N12 1.133(7) . ?
N13 N14 1.201(6) . ?
N13 Cu1 1.990(4) 1_455 ?
N14 N15 1.139(7) . ?
N16 N17 1.180(7) . ?
N17 N18 1.159(7) . ?
N19 N20 1.214(6) . ?
N20 N21 1.143(6) . ?
N22 N23 1.198(6) . ?
N23 N24 1.142(7) . ?
N25 C10 1.512(7) . ?
N25 C7 1.513(7) . ?
N25 C1 1.520(7) . ?
N25 C4 1.536(7) . ?
N26 C19 1.512(6) . ?
N26 C16 1.519(7) . ?
N26 C13 1.520(7) . ?
N26 C22 1.540(7) . ?
C1 C2 1.501(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.517(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.505(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.517(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.515(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.513(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.518(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.515(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.513(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.492(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.518(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.512(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.502(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.501(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.514(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.481(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
