#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:41:45 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304765 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720536.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_7720536
loop_
_publ_author_name
'Pokharel, Uttam R.'
'Fronczek, Frank R.'
'Maverick, Andrew W.'
_publ_section_title
;
 Discrete and polymeric supramolecular complexes assembled from
 Cu²⁺ and isomeric xylylenebis(pyridyltriazoles).
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1259
_journal_page_last               1273
_journal_paper_doi               10.1039/d5dt02551f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C50 H48 Cu2 N18, 4(N O3), 3.4(C3 H7 N O)'
_chemical_formula_sum            'C60.2 H71.8 Cu2 N25.4 O15.4'
_chemical_formula_weight         1524.71
_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_Hall  '-P 1'
_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
_audit_update_record
;
2024-02-18 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                108.711(7)
_cell_angle_beta                 114.045(8)
_cell_angle_gamma                98.653(8)
_cell_formula_units_Z            1
_cell_length_a                   12.2967(16)
_cell_length_b                   12.4835(15)
_cell_length_c                   14.0440(18)
_cell_measurement_reflns_used    7400
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      64.16
_cell_measurement_theta_min      3.80
_cell_volume                     1763.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30628
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         69.07
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
The 136 electrons removed by SQUEEZE correspond to 3.4 dimethylformamide
molecules per cell. This disordered solvent is included in the formula,
FW, density, etc., but is not in the model.
;
_refine_diff_density_max         2.317
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.1025
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2985
_refine_ls_wR_factor_ref         0.3227
_reflns_number_gt                4166
_reflns_number_total             6074
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d5dt02551f1.cif
_cod_data_source_block           Compound13
_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/data/users/saulius/crontab/automatic-downloads/current/RSC/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1763.4(4)
_cod_original_sg_symbol_H-M      'P -1   '
_cod_original_formula_sum        'C60.20 H71.80 Cu2 N25.40 O15.40'
_cod_database_code               7720536
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47924(7) 0.69311(5) 0.34569(6) 0.0322(3) Uani 1 1 d U . .
N1 N 0.3440(4) 0.7525(3) 0.3738(4) 0.0305(10) Uani 1 1 d U . .
N2 N 0.5875(4) 0.8345(4) 0.4940(4) 0.0366(11) Uani 1 1 d U . .
N3 N 0.7086(4) 0.8764(4) 0.5693(4) 0.0438(13) Uani 1 1 d U . .
N4 N 0.7221(5) 0.9585(4) 0.6640(4) 0.0425(12) Uani 1 1 d U . .
N5 N 0.7615(6) 0.6110(4) 0.9433(4) 0.0555(15) Uani 1 1 d U . .
N6 N 0.7478(5) 0.5165(4) 0.8574(4) 0.0409(12) Uani 1 1 d U . .
N7 N 0.6300(5) 0.4460(4) 0.8034(4) 0.0397(12) Uani 1 1 d U . .
N8 N 0.3878(5) 0.3416(4) 0.7001(4) 0.0441(13) Uani 1 1 d U . .
N9 N 0.4933(4) 0.5689(3) 0.4458(3) 0.0317(10) Uani 1 1 d U . .
C1 C 0.2189(6) 0.7056(5) 0.3025(5) 0.0366(13) Uani 1 1 d U . .
H1 H 0.1869 0.6372 0.2320 0.044 Uiso 1 1 calc R . .
C2 C 0.1356(7) 0.7546(7) 0.3293(6) 0.0593(19) Uani 1 1 d U . .
H2 H 0.0478 0.7214 0.2766 0.071 Uiso 1 1 calc R . .
C3 C 0.1818(7) 0.8534(6) 0.4345(6) 0.0583(19) Uani 1 1 d U . .
H3 H 0.1259 0.8874 0.4548 0.070 Uiso 1 1 calc R . .
C4 C 0.3097(7) 0.9000(5) 0.5080(6) 0.0477(15) Uani 1 1 d U . .
H4 H 0.3434 0.9663 0.5803 0.057 Uiso 1 1 calc R . .
C5 C 0.3893(5) 0.8491(4) 0.4754(4) 0.0315(12) Uani 1 1 d U . .
C6 C 0.5234(6) 0.8903(4) 0.5431(5) 0.0364(13) Uani 1 1 d U . .
C7 C 0.6130(6) 0.9700(4) 0.6536(5) 0.0434(14) Uani 1 1 d U . .
H7 H 0.5994 1.0224 0.7106 0.052 Uiso 1 1 calc R . .
C8 C 0.8471(6) 1.0117(5) 0.7702(5) 0.0577(19) Uani 1 1 d U . .
H8A H 0.8553 1.0929 0.8196 0.069 Uiso 1 1 calc R . .
H8B H 0.9146 1.0190 0.7491 0.069 Uiso 1 1 calc R . .
C9 C 0.8619(6) 0.9360(5) 0.8354(5) 0.0514(17) Uani 1 1 d U . .
C10 C 0.9098(8) 0.8404(6) 0.8119(7) 0.075(2) Uani 1 1 d U . .
H10 H 0.9376 0.8247 0.7563 0.090 Uiso 1 1 calc R . .
C11 C 0.9155(8) 0.7705(6) 0.8714(7) 0.072(2) Uani 1 1 d U . .
H11 H 0.9482 0.7065 0.8563 0.087 Uiso 1 1 calc R . .
C12 C 0.8754(7) 0.7907(5) 0.9516(6) 0.063(2) Uani 1 1 d U . .
C13 C 0.8262(8) 0.8832(7) 0.9729(7) 0.073(2) Uani 1 1 d U . .
H13 H 0.7952 0.8971 1.0261 0.087 Uiso 1 1 calc R . .
C14 C 0.8231(8) 0.9562(6) 0.9140(6) 0.069(2) Uani 1 1 d U . .
H14 H 0.7926 1.0216 0.9305 0.083 Uiso 1 1 calc R . .
C15 C 0.8790(7) 0.7117(5) 1.0117(6) 0.067(2) Uani 1 1 d U . .
H15A H 0.9513 0.6819 1.0220 0.081 Uiso 1 1 calc R . .
H15B H 0.8893 0.7572 1.0887 0.081 Uiso 1 1 calc R . .
C16 C 0.6534(7) 0.6075(5) 0.9459(5) 0.0586(19) Uani 1 1 d U . .
H16 H 0.6385 0.6658 0.9978 0.070 Uiso 1 1 calc R . .
C17 C 0.5667(6) 0.4974(5) 0.8539(5) 0.0448(15) Uani 1 1 d U . .
C18 C 0.4337(6) 0.4360(5) 0.8010(5) 0.0497(17) Uani 1 1 d U . .
C19 C 0.3566(8) 0.4737(7) 0.8467(7) 0.072(2) Uani 1 1 d U . .
H19 H 0.3908 0.5417 0.9179 0.086 Uiso 1 1 calc R . .
C20 C 0.2316(9) 0.4105(8) 0.7866(9) 0.105(4) Uani 1 1 d U . .
H20 H 0.1759 0.4348 0.8133 0.126 Uiso 1 1 calc R . .
C21 C 0.1869(8) 0.3080(9) 0.6834(8) 0.108(4) Uani 1 1 d U . .
H21 H 0.1008 0.2598 0.6419 0.130 Uiso 1 1 calc R . .
C22 C 0.2670(6) 0.2780(6) 0.6431(6) 0.063(2) Uani 1 1 d U . .
H22 H 0.2353 0.2098 0.5725 0.076 Uiso 1 1 calc R . .
C23 C 0.3699(12) 0.5320(11) 0.4433(12) 0.046(3) Uani 0.50 1 d PU A -1
H23A H 0.3006 0.4885 0.3629 0.056 Uiso 0.50 1 calc PR A -1
H23B H 0.3522 0.6032 0.4823 0.056 Uiso 0.50 1 calc PR A -1
C24 C 0.3814(13) 0.4485(12) 0.5078(14) 0.057(3) Uani 0.50 1 d PU . -1
H24A H 0.3644 0.4831 0.5723 0.069 Uiso 0.50 1 calc PR . -1
H24B H 0.3160 0.3694 0.4540 0.069 Uiso 0.50 1 calc PR . -1
C25 C 0.5109(13) 0.4570(10) 0.3828(10) 0.043(3) Uani 0.50 1 d PU A -1
H25A H 0.5888 0.4775 0.3780 0.051 Uiso 0.50 1 calc PR A -1
H25B H 0.4391 0.4146 0.3035 0.051 Uiso 0.50 1 calc PR A -1
C26 C 0.5195(13) 0.3763(9) 0.4445(9) 0.042(3) Uani 0.50 1 d PU . -1
H26A H 0.6014 0.3618 0.4665 0.051 Uiso 0.50 1 calc PR . -1
H26B H 0.4520 0.2982 0.3914 0.051 Uiso 0.50 1 calc PR . -1
C27 C 0.5924(11) 0.6305(9) 0.5599(9) 0.042(3) Uani 0.50 1 d PU A -1
H27A H 0.5778 0.7035 0.5997 0.051 Uiso 0.50 1 calc PR A -1
H27B H 0.6727 0.6551 0.5597 0.051 Uiso 0.50 1 calc PR A -1
C28 C 0.6019(3) 0.5499(2) 0.6254(2) 0.050(3) Uani 0.50 1 d PU . -1
H28A H 0.6866 0.5410 0.6532 0.060 Uiso 0.50 1 calc PR . -1
H28B H 0.5923 0.5896 0.6935 0.060 Uiso 0.50 1 calc PR . -1
N10 N 0.3186(3) 0.7514(2) 0.1081(2) 0.053(3) Uani 0.482(6) 1 d PRDU B 1
O1 O 0.3081(3) 0.6617(2) 0.0201(2) 0.0384(15) Uani 0.482(6) 1 d PRDU B 1
O2 O 0.4335(3) 0.8113(2) 0.2034(2) 0.0384(15) Uani 0.482(6) 1 d PRDU B 1
O3 O 0.2130(3) 0.7689(2) 0.1015(2) 0.0384(15) Uani 0.482(6) 1 d PRDU B 1
N10A N 0.1463(3) 0.6239(2) -0.0128(2) 0.059(3) Uani 0.518(6) 1 d PRDU B 2
O1A O 0.2586(3) 0.6450(2) -0.0040(2) 0.0630(18) Uani 0.518(6) 1 d PRDU B 2
O2A O 0.0569(3) 0.5162(2) -0.0800(2) 0.0630(18) Uani 0.518(6) 1 d PRDU B 2
O3A O 0.1338(3) 0.7098(2) 0.0649(2) 0.0630(18) Uani 0.518(6) 1 d PRDU B 2
N11 N 0.2655(3) 0.1289(2) 0.7894(2) 0.097(5) Uani 0.543(7) 1 d PRDU C 1
O4 O 0.3799(3) 0.1951(2) 0.8738(2) 0.109(3) Uani 0.543(7) 1 d PRDU C 1
O5 O 0.2443(3) 0.0695(2) 0.6818(2) 0.109(3) Uani 0.543(7) 1 d PRDU C 1
O6 O 0.1646(3) 0.1336(2) 0.8029(2) 0.109(3) Uani 0.543(7) 1 d PRDU C 1
N11A N 0.0932(3) -0.0008(2) 0.6629(2) 0.071(4) Uani 0.457(7) 1 d PRDU C 2
O4A O -0.0034(3) -0.0787(2) 0.5606(2) 0.096(4) Uani 0.457(7) 1 d PRDU C 2
O5A O 0.2101(3) 0.0161(2) 0.6784(2) 0.096(4) Uani 0.457(7) 1 d PRDU C 2
O6A O 0.0724(3) 0.0786(2) 0.7358(2) 0.096(4) Uani 0.457(7) 1 d PRDU C 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
_geom_angle_publ_flag
N7 Cu1 N2 179.0(2) 2_666 . ?
N7 Cu1 N8 80.91(19) 2_666 2_666 ?
N2 Cu1 N8 99.41(19) . 2_666 ?
N7 Cu1 N1 99.26(19) 2_666 . ?
N2 Cu1 N1 80.21(18) . . ?
N8 Cu1 N1 167.4(2) 2_666 . ?
N7 Cu1 N9 91.13(17) 2_666 . ?
N2 Cu1 N9 89.81(17) . . ?
N8 Cu1 N9 96.74(19) 2_666 . ?
N1 Cu1 N9 95.89(16) . . ?
C1 N1 C5 119.0(5) . . ?
C1 N1 Cu1 126.4(3) . . ?
C5 N1 Cu1 114.6(4) . . ?
N3 N2 C6 109.5(4) . . ?
N3 N2 Cu1 134.5(4) . . ?
C6 N2 Cu1 114.5(4) . . ?
N2 N3 N4 106.7(5) . . ?
N3 N4 C7 112.1(5) . . ?
N3 N4 C8 119.2(5) . . ?
C7 N4 C8 128.0(5) . . ?
N6 N5 C16 111.9(5) . . ?
N6 N5 C15 120.3(6) . . ?
C16 N5 C15 127.1(6) . . ?
N5 N6 N7 107.6(5) . . ?
N6 N7 C17 109.5(4) . . ?
N6 N7 Cu1 135.2(4) . 2_666 ?
C17 N7 Cu1 113.9(4) . 2_666 ?
C22 N8 C18 119.5(5) . . ?
C22 N8 Cu1 126.4(4) . 2_666 ?
C18 N8 Cu1 114.0(4) . 2_666 ?
C27 N9 C28 136.5(6) . 2_666 ?
C27 N9 C24 53.8(8) . 2_666 ?
C28 N9 C24 107.3(6) 2_666 2_666 ?
C27 N9 C25 111.3(8) . . ?
C28 N9 C25 53.4(6) 2_666 . ?
C24 N9 C25 59.8(8) 2_666 . ?
C27 N9 C23 110.8(8) . . ?
C28 N9 C23 54.5(5) 2_666 . ?
C24 N9 C23 139.0(8) 2_666 . ?
C25 N9 C23 106.8(8) . . ?
C27 N9 C26 53.5(7) . 2_666 ?
C28 N9 C26 107.0(5) 2_666 2_666 ?
C24 N9 C26 102.8(8) 2_666 2_666 ?
C25 N9 C26 137.6(7) . 2_666 ?
C23 N9 C26 59.1(7) . 2_666 ?
C27 N9 Cu1 110.4(5) . . ?
C28 N9 Cu1 113.1(3) 2_666 . ?
C24 N9 Cu1 112.7(6) 2_666 . ?
C25 N9 Cu1 109.2(5) . . ?
C23 N9 Cu1 108.3(5) . . ?
C26 N9 Cu1 113.2(5) 2_666 . ?
N1 C1 C2 121.6(5) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.5(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C6 113.5(4) . . ?
C4 C5 C6 124.7(5) . . ?
N2 C6 C7 105.9(5) . . ?
N2 C6 C5 116.7(4) . . ?
C7 C6 C5 137.1(5) . . ?
N4 C7 C6 105.8(5) . . ?
N4 C7 H7 127.1 . . ?
C6 C7 H7 127.1 . . ?
N4 C8 C9 110.8(5) . . ?
N4 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C14 C9 C10 119.5(7) . . ?
C14 C9 C8 118.9(7) . . ?
C10 C9 C8 121.5(7) . . ?
C11 C10 C9 118.5(9) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C12 C11 C10 122.0(8) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 119.2(7) . . ?
C11 C12 C15 120.8(7) . . ?
C13 C12 C15 119.9(8) . . ?
C12 C13 C14 118.6(8) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C13 122.0(8) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
N5 C15 C12 109.1(5) . . ?
N5 C15 H15A 109.9 . . ?
C12 C15 H15A 109.9 . . ?
N5 C15 H15B 109.9 . . ?
C12 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N5 C16 C17 104.1(5) . . ?
N5 C16 H16 127.9 . . ?
C17 C16 H16 127.9 . . ?
N7 C17 C16 106.7(6) . . ?
N7 C17 C18 117.1(4) . . ?
C16 C17 C18 136.0(6) . . ?
N8 C18 C19 122.2(6) . . ?
N8 C18 C17 113.7(5) . . ?
C19 C18 C17 124.0(5) . . ?
C20 C19 C18 118.3(6) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 118.3(7) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C22 C21 C20 120.1(8) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
N8 C22 C21 121.4(6) . . ?
N8 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
N9 C23 C24 107.0(9) . . ?
N9 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
N9 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
N9 C24 C23 114.0(10) 2_666 . ?
N9 C24 H24A 108.7 2_666 . ?
C23 C24 H24A 108.7 . . ?
N9 C24 H24B 108.7 2_666 . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
N9 C25 C26 110.2(8) . . ?
N9 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N9 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 N9 112.2(8) . 2_666 ?
C25 C26 H26A 109.2 . . ?
N9 C26 H26A 109.2 2_666 . ?
C25 C26 H26B 109.2 . . ?
N9 C26 H26B 109.2 2_666 . ?
H26A C26 H26B 107.9 . . ?
N9 C27 C28 110.6(7) . . ?
N9 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
N9 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N9 C28 C27 112.9(4) 2_666 . ?
N9 C28 H28A 109.0 2_666 . ?
C27 C28 H28A 109.0 . . ?
N9 C28 H28B 109.0 2_666 . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
O1 N10 O3 116.8 . . ?
O1 N10 O2 118.8 . . ?
O3 N10 O2 124.1 . . ?
O1A N10A O3A 115.3 . . ?
O1A N10A O2A 122.4 . . ?
O3A N10A O2A 121.2 . . ?
O4 N11 O6 121.2 . . ?
O4 N11 O5 120.9 . . ?
O6 N11 O5 117.0 . . ?
O6A N11A O5A 119.2 . . ?
O6A N11A O4A 119.6 . . ?
O5A N11A O4A 119.0 . . ?
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 N7 1.969(4) 2_666 ?
Cu1 N2 1.975(4) . ?
Cu1 N8 2.040(5) 2_666 ?
Cu1 N1 2.046(4) . ?
Cu1 N9 2.387(4) . ?
N1 C1 1.345(7) . ?
N1 C5 1.359(6) . ?
N2 N3 1.318(6) . ?
N2 C6 1.372(7) . ?
N3 N4 1.319(7) . ?
N4 C7 1.324(8) . ?
N4 C8 1.488(7) . ?
N5 N6 1.318(7) . ?
N5 C16 1.339(9) . ?
N5 C15 1.462(8) . ?
N6 N7 1.319(6) . ?
N7 C17 1.353(7) . ?
N7 Cu1 1.969(4) 2_666 ?
N8 C22 1.322(8) . ?
N8 C18 1.339(7) . ?
N8 Cu1 2.040(5) 2_666 ?
N9 C27 1.407(11) . ?
N9 C28 1.463(5) 2_666 ?
N9 C24 1.489(14) 2_666 ?
N9 C25 1.495(10) . ?
N9 C23 1.500(12) . ?
N9 C26 1.554(11) 2_666 ?
C1 C2 1.386(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.402(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.429(8) . ?
C6 C7 1.378(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.495(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.341(10) . ?
C9 C10 1.413(10) . ?
C10 C11 1.380(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(11) . ?
C12 C15 1.484(10) . ?
C13 C14 1.408(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.412(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.443(8) . ?
C18 C19 1.403(8) . ?
C19 C20 1.359(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.573(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N9 1.489(14) 2_666 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N9 1.554(11) 2_666 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.554(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N9 1.463(5) 2_666 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N10 O1 1.3180 . ?
N10 O3 1.3198 . ?
N10 O2 1.3590 . ?
N10A O1A 1.3123 . ?
N10A O3A 1.3407 . ?
N10A O2A 1.3433 . ?
N11 O4 1.3160 . ?
N11 O6 1.3366 . ?
N11 O5 1.3421 . ?
N11A O6A 1.3169 . ?
N11A O5A 1.3351 . ?
N11A O4A 1.3367 . ?
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
N7 Cu1 N1 C1 -2.3(5) 2_666 . . . ?
N2 Cu1 N1 C1 176.8(5) . . . . ?
N8 Cu1 N1 C1 87.5(9) 2_666 . . . ?
N9 Cu1 N1 C1 -94.4(5) . . . . ?
N7 Cu1 N1 C5 177.9(4) 2_666 . . . ?
N2 Cu1 N1 C5 -3.0(4) . . . . ?
N8 Cu1 N1 C5 -92.4(8) 2_666 . . . ?
N9 Cu1 N1 C5 85.8(4) . . . . ?
N7 Cu1 N2 N3 -131(11) 2_666 . . . ?
N8 Cu1 N2 N3 -23.0(6) 2_666 . . . ?
N1 Cu1 N2 N3 169.8(6) . . . . ?
N9 Cu1 N2 N3 73.8(6) . . . . ?
N7 Cu1 N2 C6 65(11) 2_666 . . . ?
N8 Cu1 N2 C6 172.8(4) 2_666 . . . ?
N1 Cu1 N2 C6 5.6(4) . . . . ?
N9 Cu1 N2 C6 -90.4(4) . . . . ?
C6 N2 N3 N4 -1.0(6) . . . . ?
Cu1 N2 N3 N4 -165.8(4) . . . . ?
N2 N3 N4 C7 1.3(7) . . . . ?
N2 N3 N4 C8 172.4(5) . . . . ?
C16 N5 N6 N7 -2.1(7) . . . . ?
C15 N5 N6 N7 -173.4(5) . . . . ?
N5 N6 N7 C17 1.3(7) . . . . ?
N5 N6 N7 Cu1 166.0(5) . . . 2_666 ?
N7 Cu1 N9 C27 165.1(7) 2_666 . . . ?
N2 Cu1 N9 C27 -15.3(7) . . . . ?
N8 Cu1 N9 C27 84.1(7) 2_666 . . . ?
N1 Cu1 N9 C27 -95.4(6) . . . . ?
N7 Cu1 N9 C28 -15.0(3) 2_666 . . 2_666 ?
N2 Cu1 N9 C28 164.5(3) . . . 2_666 ?
N8 Cu1 N9 C28 -96.0(3) 2_666 . . 2_666 ?
N1 Cu1 N9 C28 84.4(3) . . . 2_666 ?
N7 Cu1 N9 C24 106.9(7) 2_666 . . 2_666 ?
N2 Cu1 N9 C24 -73.5(7) . . . 2_666 ?
N8 Cu1 N9 C24 26.0(7) 2_666 . . 2_666 ?
N1 Cu1 N9 C24 -153.6(7) . . . 2_666 ?
N7 Cu1 N9 C25 42.5(6) 2_666 . . . ?
N2 Cu1 N9 C25 -138.0(6) . . . . ?
N8 Cu1 N9 C25 -38.5(6) 2_666 . . . ?
N1 Cu1 N9 C25 141.9(6) . . . . ?
N7 Cu1 N9 C23 -73.5(6) 2_666 . . . ?
N2 Cu1 N9 C23 106.1(6) . . . . ?
N8 Cu1 N9 C23 -154.4(6) 2_666 . . . ?
N1 Cu1 N9 C23 26.0(6) . . . . ?
N7 Cu1 N9 C26 -136.9(6) 2_666 . . 2_666 ?
N2 Cu1 N9 C26 42.7(6) . . . 2_666 ?
N8 Cu1 N9 C26 142.1(6) 2_666 . . 2_666 ?
N1 Cu1 N9 C26 -37.5(6) . . . 2_666 ?
C5 N1 C1 C2 1.1(9) . . . . ?
Cu1 N1 C1 C2 -178.7(5) . . . . ?
N1 C1 C2 C3 -1.8(10) . . . . ?
C1 C2 C3 C4 0.9(11) . . . . ?
C2 C3 C4 C5 0.8(11) . . . . ?
C1 N1 C5 C4 0.6(8) . . . . ?
Cu1 N1 C5 C4 -179.6(4) . . . . ?
C1 N1 C5 C6 -179.9(5) . . . . ?
Cu1 N1 C5 C6 -0.1(6) . . . . ?
C3 C4 C5 N1 -1.5(9) . . . . ?
C3 C4 C5 C6 179.1(6) . . . . ?
N3 N2 C6 C7 0.4(6) . . . . ?
Cu1 N2 C6 C7 168.5(4) . . . . ?
N3 N2 C6 C5 -175.6(5) . . . . ?
Cu1 N2 C6 C5 -7.5(7) . . . . ?
N1 C5 C6 N2 4.9(7) . . . . ?
C4 C5 C6 N2 -175.6(5) . . . . ?
N1 C5 C6 C7 -169.5(6) . . . . ?
C4 C5 C6 C7 10.0(11) . . . . ?
N3 N4 C7 C6 -1.0(7) . . . . ?
C8 N4 C7 C6 -171.2(5) . . . . ?
N2 C6 C7 N4 0.3(6) . . . . ?
C5 C6 C7 N4 175.2(7) . . . . ?
N3 N4 C8 C9 -85.5(7) . . . . ?
C7 N4 C8 C9 84.1(8) . . . . ?
N4 C8 C9 C14 -89.0(7) . . . . ?
N4 C8 C9 C10 87.8(8) . . . . ?
C14 C9 C10 C11 -0.2(10) . . . . ?
C8 C9 C10 C11 -176.9(6) . . . . ?
C9 C10 C11 C12 0.4(11) . . . . ?
C10 C11 C12 C13 0.8(11) . . . . ?
C10 C11 C12 C15 178.1(6) . . . . ?
C11 C12 C13 C14 -2.2(11) . . . . ?
C15 C12 C13 C14 -179.5(6) . . . . ?
C10 C9 C14 C13 -1.3(11) . . . . ?
C8 C9 C14 C13 175.6(6) . . . . ?
C12 C13 C14 C9 2.5(11) . . . . ?
N6 N5 C15 C12 83.4(8) . . . . ?
C16 N5 C15 C12 -86.4(9) . . . . ?
C11 C12 C15 N5 -87.9(9) . . . . ?
C13 C12 C15 N5 89.4(8) . . . . ?
N6 N5 C16 C17 2.0(8) . . . . ?
C15 N5 C16 C17 172.5(6) . . . . ?
N6 N7 C17 C16 -0.1(7) . . . . ?
Cu1 N7 C17 C16 -168.4(4) 2_666 . . . ?
N6 N7 C17 C18 176.0(6) . . . . ?
Cu1 N7 C17 C18 7.8(8) 2_666 . . . ?
N5 C16 C17 N7 -1.1(8) . . . . ?
N5 C16 C17 C18 -176.1(8) . . . . ?
C22 N8 C18 C19 -3.1(11) . . . . ?
Cu1 N8 C18 C19 179.9(6) 2_666 . . . ?
C22 N8 C18 C17 -180.0(7) . . . . ?
Cu1 N8 C18 C17 3.0(8) 2_666 . . . ?
N7 C17 C18 N8 -7.2(9) . . . . ?
C16 C17 C18 N8 167.5(8) . . . . ?
N7 C17 C18 C19 176.0(7) . . . . ?
C16 C17 C18 C19 -9.3(14) . . . . ?
N8 C18 C19 C20 1.1(13) . . . . ?
C17 C18 C19 C20 177.7(9) . . . . ?
C18 C19 C20 C21 2.1(16) . . . . ?
C19 C20 C21 C22 -3.5(18) . . . . ?
C18 N8 C22 C21 1.7(13) . . . . ?
Cu1 N8 C22 C21 178.3(8) 2_666 . . . ?
C20 C21 C22 N8 1.5(16) . . . . ?
C27 N9 C23 C24 -59.8(11) . . . . ?
C28 N9 C23 C24 73.2(9) 2_666 . . . ?
C24 N9 C23 C24 -2(2) 2_666 . . . ?
C25 N9 C23 C24 61.5(11) . . . . ?
C26 N9 C23 C24 -74.5(10) 2_666 . . . ?
Cu1 N9 C23 C24 179.0(8) . . . . ?
N9 C23 C24 N9 1.1(14) . . . 2_666 ?
C27 N9 C25 C26 58.1(13) . . . . ?
C28 N9 C25 C26 -74.8(10) 2_666 . . . ?
C24 N9 C25 C26 74.5(11) 2_666 . . . ?
C23 N9 C25 C26 -62.9(12) . . . . ?
C26 N9 C25 C26 -0.6(19) 2_666 . . . ?
Cu1 N9 C25 C26 -179.8(8) . . . . ?
N9 C25 C26 N9 0.4(14) . . . 2_666 ?
C28 N9 C27 C28 0.2(15) 2_666 . . . ?
C24 N9 C27 C28 -76.2(10) 2_666 . . . ?
C25 N9 C27 C28 -58.5(11) . . . . ?
C23 N9 C27 C28 60.1(10) . . . . ?
C26 N9 C27 C28 75.7(10) 2_666 . . . ?
Cu1 N9 C27 C28 -180.0(6) . . . . ?
N9 C27 C28 N9 -0.2(11) . . . 2_666 ?
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 -0.122 0.378 0.378 448 136 ' '
