#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:46:44 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551236.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_1551236
loop_
_publ_author_name
'Fugu, Mohammed B.'
'Ellaby, Rebecca J.'
'O'Connor, Helen M'
'Pitak, Mateusz B.'
'Klooster, Wim'
'Horton, Peter N.'
'Coles, Simon J.'
'Al-Mashhadani, Mohammed H'
'Perepichka, Igor F.'
'Brechin, Euan K.'
'Jones, Leigh F.'
_publ_section_title
;
 Mono- and ditopic hydroxamate ligands towards discrete and extended
 network architectures.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10180
_journal_page_last               10190
_journal_paper_doi               10.1039/c9dt01531k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C62 H64 N10 O24 Cu5 (C4 H22 O7)'
_chemical_formula_sum            'C66 H86 Cu5 N10 O31'
_chemical_formula_weight         1833.17
_chemical_name_common            '[Cu5].3H2O.4MeOH'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-04 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                109.97(3)
_cell_angle_beta                 97.74(3)
_cell_angle_gamma                106.55(3)
_cell_formula_units_Z            1
_cell_length_a                   11.464(2)
_cell_length_b                   12.740(3)
_cell_length_c                   14.419(3)
_cell_measurement_reflns_used    16866
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.5040
_cell_measurement_theta_min      2.1010
_cell_volume                     1833.3(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.819
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.507
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       Plate
_exptl_crystal_F_000             841
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.970
_exptl_transmission_factor_min   0.840
_refine_diff_density_max         7.229
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6705
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1231P)²+16.1089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5848
_reflns_number_total             6705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01531k2.cif
_cod_data_source_block           lfjbfm24sq
_cod_depositor_comments
'Adding full bibliography for 1551234--1551240.cif.'
_cod_original_cell_volume        1833.3(8)
_cod_database_code               1551236
_shelx_shelxl_version_number     2018/3
_smtbx_masks_special_details
;
A solvent mask was calculated and 639 electrons were 
found in a volume of 299 A^3 in 1 void. This is consistent with the presence of
3[H2O] and 4[CH4O] per formula unit.
;
_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   0.840
_shelx_estimated_absorpt_t_max   0.970
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_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 0.500000 0.500000 0.500000 0.0186(3) Uani 1 2 d S . P . .
O1 O 0.2502(4) 0.6141(4) 0.3258(3) 0.0209(9) Uani 1 1 d . . . . .
N1 N 0.3736(5) 0.8508(4) 0.6124(4) 0.0191(10) Uani 1 1 d . . . . .
H1H H 0.423586 0.927114 0.672694 0.023 Uiso 1 1 calc R U . . .
C1 C 0.3148(6) 0.6881(6) 0.4085(4) 0.0205(13) Uani 1 1 d . . . . .
Cu2 Cu 0.47508(7) 0.74495(6) 0.60537(5) 0.0174(2) Uani 1 1 d . . . . .
O2 O 0.3674(4) 0.5447(4) 0.4454(3) 0.0237(10) Uani 1 1 d . . . . .
N2 N 0.3814(5) 0.6615(4) 0.4741(4) 0.0214(11) Uani 1 1 d . . . . .
C2 C 0.3185(6) 0.8092(5) 0.4295(4) 0.0196(12) Uani 1 1 d . . . . .
Cu3 Cu 0.28563(7) 0.46825(6) 0.31116(5) 0.0189(2) Uani 1 1 d . . . . .
O3 O 0.3180(4) 0.6134(4) 0.6605(3) 0.0246(10) Uani 1 1 d . . . . .
H3H H 0.344259 0.562698 0.672072 0.030 Uiso 1 1 calc R U . . .
N3 N 0.3606(5) 0.3496(4) 0.3146(4) 0.0176(10) Uani 1 1 d . . . . .
C3 C 0.2929(7) 0.8487(6) 0.3500(5) 0.0255(14) Uani 1 1 d . . . . .
H3 H 0.269409 0.790820 0.281816 0.031 Uiso 1 1 calc R U . . .
O4 O 0.3541(5) 0.5634(4) 0.8289(4) 0.0328(11) Uani 1 1 d . . . . .
N4 N 0.1881(5) 0.3838(5) 0.1739(4) 0.0283(12) Uiso 1 1 d D . . . .
C4 C 0.2988(7) 0.9619(6) 0.3624(5) 0.0284(15) Uani 1 1 d . . . . .
H4 H 0.281552 0.983134 0.306400 0.034 Uiso 1 1 calc R U . . .
O5 O 0.4279(4) 0.1976(4) 0.2617(3) 0.0206(9) Uani 1 1 d . . . . .
N5 N 0.4590(11) 0.6651(7) 0.2091(7) 0.061(3) Uani 1 1 d . . . . .
C5 C 0.3297(7) 1.0370(6) 0.4559(5) 0.0284(15) Uani 1 1 d . . . . .
H5 H 0.335083 1.117145 0.471177 0.034 Uiso 1 1 calc R U . . .
O6 O 0.4186(4) 0.3495(4) 0.4071(3) 0.0184(9) Uani 1 1 d . . . . .
C6 C 0.3557(6) 0.9994(6) 0.5364(5) 0.0240(13) Uani 1 1 d . . . . .
H6 H 0.378727 1.057721 0.604313 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3504(6) 0.8867(5) 0.5244(5) 0.0194(12) Uani 1 1 d . . . . .
C8 C 0.2514(6) 0.8008(6) 0.6390(5) 0.0232(13) Uani 1 1 d . . . . .
H8A H 0.197329 0.725255 0.581064 0.028 Uiso 1 1 calc R U . . .
H8B H 0.206442 0.857966 0.647500 0.028 Uiso 1 1 calc R U . . .
O9 O 0.3902(11) 0.6932(7) 0.1529(6) 0.087(3) Uani 1 1 d . . . . .
C9 C 0.2690(6) 0.7768(6) 0.7356(5) 0.0231(13) Uani 1 1 d . . . . .
O10 O 0.4374(7) 0.5628(5) 0.2084(5) 0.0545(18) Uani 1 1 d . . . . .
C10 C 0.2522(6) 0.8479(6) 0.8188(5) 0.0242(13) Uani 1 1 d . . . . .
H10 H 0.229595 0.914320 0.819643 0.029 Uiso 1 1 calc R U . . .
O11 O 0.5512(11) 0.7407(7) 0.2671(8) 0.098(3) Uani 1 1 d . . . . .
C11 C 0.2685(6) 0.8237(6) 0.9072(5) 0.0258(14) Uani 1 1 d . . . . .
H11 H 0.255988 0.876496 0.966693 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3015(7) 0.7283(6) 0.9148(5) 0.0265(14) Uani 1 1 d . . . . .
H12 H 0.310529 0.716114 0.976351 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3189(6) 0.6578(6) 0.8326(5) 0.0257(14) Uani 1 1 d . . . . .
C14 C 0.3005(6) 0.6815(5) 0.7432(5) 0.0209(13) Uani 1 1 d . . . . .
C15 C 0.3849(9) 0.5403(7) 0.9185(6) 0.0404(19) Uani 1 1 d . . . . .
H15A H 0.448984 0.612349 0.972416 0.061 Uiso 1 1 calc R U . . .
H15B H 0.417658 0.474803 0.901752 0.061 Uiso 1 1 calc R U . . .
H15C H 0.309137 0.518062 0.942384 0.061 Uiso 1 1 calc R U . . .
C16 C 0.3698(6) 0.2668(5) 0.2437(4) 0.0195(12) Uani 1 1 d . . . . .
C17 C 0.3212(6) 0.2573(5) 0.1402(5) 0.0238(13) Uani 1 1 d . . . . .
C18 C 0.3619(7) 0.1885(6) 0.0692(5) 0.0281(14) Uani 1 1 d . . . . .
H18 H 0.412052 0.146625 0.086456 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3298(8) 0.1793(7) -0.0291(5) 0.0386(18) Uani 1 1 d . . . . .
H19 H 0.358322 0.129524 -0.079368 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2574(9) 0.2394(7) -0.0595(5) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.239665 0.232640 -0.128025 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2143(9) 0.3054(7) 0.0095(6) 0.0411(19) Uani 1 1 d . . . . .
H21 H 0.162684 0.345335 -0.009128 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2448(7) 0.3160(6) 0.1080(5) 0.0276(15) Uani 1 1 d . . . . .
O32 O 0.3870(7) 0.4334(5) 0.6298(6) 0.0569(18) Uani 1 1 d D . . . .
H32 H 0.413910 0.490218 0.698557 0.068 Uiso 1 1 calc R U . . .
C46 C 0.2911(14) 0.3231(11) 0.6090(14) 0.149(9) Uani 1 1 d D . . . .
H46A H 0.223099 0.338582 0.639558 0.223 Uiso 1 1 calc R U . . .
H46B H 0.326271 0.276236 0.638203 0.223 Uiso 1 1 calc R U . . .
H46C H 0.257675 0.278523 0.535005 0.223 Uiso 1 1 calc R U . . .
O7A O 0.0407(10) 0.2154(10) 0.4560(8) 0.038(2) Uiso 0.5 1 d . . P A 1
O8A O 0.0848(12) 0.3685(10) 0.3567(9) 0.024(3) Uiso 0.5 1 d . . P A 1
H8A1 H 0.124845 0.406633 0.326655 0.037 Uiso 0.5 1 calc R U P A 1
C23A C 0.0626(13) 0.3188(13) 0.1587(12) 0.020(3) Uiso 0.5 1 d D . P A 1
H23B H 0.021254 0.278060 0.084593 0.024 Uiso 0.5 1 calc R U P A 1
H23A H 0.019476 0.373451 0.190671 0.024 Uiso 0.5 1 calc R U P A 1
C24A C 0.0507(13) 0.2258(14) 0.2052(14) 0.026(4) Uiso 0.5 1 d . . P A 1
C25A C 0.0295(12) 0.1123(14) 0.1536(14) 0.030(4) Uiso 0.5 1 d . . P A 1
H25A H 0.024975 0.083879 0.082670 0.036 Uiso 0.5 1 calc R U P A 1
C26A C 0.0130(14) 0.0293(17) 0.2035(15) 0.038(4) Uiso 0.5 1 d . . P A 1
H26A H -0.002098 -0.051745 0.161897 0.046 Uiso 0.5 1 calc R U P A 1
C27A C 0.0172(17) 0.0567(15) 0.3054(15) 0.038(4) Uiso 0.5 1 d . . P A 1
H27A H 0.006398 -0.000443 0.335050 0.046 Uiso 0.5 1 calc R U P A 1
C28A C 0.0379(15) 0.1709(13) 0.3573(12) 0.030(3) Uiso 0.5 1 d . . P A 1
C29A C 0.0590(14) 0.2548(13) 0.3067(13) 0.022(3) Uiso 0.5 1 d . . P A 1
C30A C 0.0068(18) 0.1363(17) 0.5122(14) 0.046(4) Uiso 0.5 1 d . . P A 1
H30A H -0.075050 0.072847 0.474323 0.069 Uiso 0.5 1 calc R U P A 1
H30B H 0.002036 0.183690 0.580291 0.069 Uiso 0.5 1 calc R U P A 1
H30C H 0.071160 0.100716 0.518619 0.069 Uiso 0.5 1 calc R U P A 1
O7B O 0.1350(13) 0.2295(12) 0.4881(10) 0.054(3) Uiso 0.5 1 d . . P A 2
O8B O 0.1150(13) 0.3699(11) 0.3786(11) 0.034(3) Uiso 0.5 1 d . . P A 2
H8B1 H 0.103889 0.389543 0.437695 0.051 Uiso 0.5 1 calc R U P A 2
C23B C 0.0505(15) 0.3006(15) 0.1797(13) 0.029(4) Uiso 0.5 1 d D . P A 2
H23C H 0.008659 0.354503 0.215369 0.034 Uiso 0.5 1 calc R U P A 2
H23D H -0.003059 0.252011 0.109182 0.034 Uiso 0.5 1 calc R U P A 2
C24B C 0.0560(13) 0.2173(13) 0.2329(14) 0.023(4) Uiso 0.5 1 d . . P A 2
C25B C 0.0264(11) 0.0997(13) 0.1846(13) 0.024(3) Uiso 0.5 1 d . . P A 2
H25B H 0.003648 0.064125 0.112035 0.029 Uiso 0.5 1 calc R U P A 2
C26B C 0.0285(13) 0.0267(14) 0.2406(15) 0.030(3) Uiso 0.5 1 d . . P A 2
H26B H 0.005274 -0.056668 0.202431 0.036 Uiso 0.5 1 calc R U P A 2
C27B C 0.0611(19) 0.0670(17) 0.3441(16) 0.046(4) Uiso 0.5 1 d . . P A 2
H27B H 0.061579 0.016316 0.379413 0.055 Uiso 0.5 1 calc R U P A 2
C28B C 0.0909(19) 0.1800(17) 0.3891(15) 0.048(4) Uiso 0.5 1 d . . P A 2
C29B C 0.0831(17) 0.2548(15) 0.3358(15) 0.034(4) Uiso 0.5 1 d . . P A 2
C30B C 0.088(3) 0.159(3) 0.548(2) 0.084(7) Uiso 0.5 1 d . . P A 2
H30D H 0.025734 0.080986 0.501346 0.125 Uiso 0.5 1 calc R U P A 2
H30E H 0.049672 0.201972 0.597122 0.125 Uiso 0.5 1 calc R U P A 2
H30F H 0.159020 0.147362 0.584301 0.125 Uiso 0.5 1 calc R 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 0.0033 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
O6 Cu1 O6 180.0(3) . 2_666
O6 Cu1 O2 88.77(18) . .
O6 Cu1 O2 91.23(18) 2_666 .
O6 Cu1 O2 91.23(18) . 2_666
O6 Cu1 O2 88.77(18) 2_666 2_666
O2 Cu1 O2 180.0(2) . 2_666
O6 Cu1 O32 87.2(2) . .
O6 Cu1 O32 92.8(2) 2_666 .
O2 Cu1 O32 95.5(2) . .
O2 Cu1 O32 84.5(2) 2_666 .
C1 O1 Cu3 105.6(4) . .
C7 N1 C8 111.3(5) . .
C7 N1 Cu2 118.2(4) . .
C8 N1 Cu2 110.4(4) . .
C7 N1 H1H 105.3 . .
C8 N1 H1H 105.3 . .
Cu2 N1 H1H 105.3 . .
O1 C1 N2 122.4(6) . .
O1 C1 C2 115.2(6) . .
N2 C1 C2 122.4(5) . .
N2 Cu2 O5 169.1(2) . 2_666
N2 Cu2 O6 94.0(2) . 2_666
O5 Cu2 O6 77.04(17) 2_666 2_666
N2 Cu2 N1 85.1(2) . .
O5 Cu2 N1 104.31(19) 2_666 .
O6 Cu2 N1 175.1(2) 2_666 .
N2 O2 Cu3 107.6(4) . .
N2 O2 Cu1 120.2(4) . .
Cu3 O2 Cu1 119.9(2) . .
C1 N2 O2 116.2(5) . .
C1 N2 Cu2 133.7(4) . .
O2 N2 Cu2 109.5(4) . .
C7 C2 C3 118.2(6) . .
C7 C2 C1 119.4(6) . .
C3 C2 C1 122.3(5) . .
O2 Cu3 N4 175.4(2) . .
O2 Cu3 N3 84.35(19) . .
N4 Cu3 N3 96.5(2) . .
O2 Cu3 O1 86.20(18) . .
N4 Cu3 O1 93.7(2) . .
N3 Cu3 O1 166.5(2) . .
C14 O3 H3H 109.5 . .
C16 N3 O6 108.1(5) . .
C16 N3 Cu3 129.9(4) . .
O6 N3 Cu3 122.0(3) . .
C4 C3 C2 126.4(6) . .
C4 C3 H3 116.8 . .
C2 C3 H3 116.8 . .
C13 O4 C15 122.1(5) . .
C23A N4 C22 111.3(8) . .
C22 N4 C23B 112.8(7) . .
C23A N4 Cu3 116.6(8) . .
C22 N4 Cu3 114.3(4) . .
C23B N4 Cu3 105.2(7) . .
C5 C4 C3 114.8(6) . .
C5 C4 H4 122.6 . .
C3 C4 H4 122.6 . .
C16 O5 Cu2 115.1(4) . 2_666
O11 N5 O10 116.7(11) . .
O11 N5 O9 117.8(9) . .
O10 N5 O9 125.5(11) . .
C4 C5 C6 119.8(6) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
N3 O6 Cu1 110.4(3) . .
N3 O6 Cu2 115.0(3) . 2_666
Cu1 O6 Cu2 111.8(2) . 2_666
C7 C6 C5 125.7(6) . .
C7 C6 H6 117.1 . .
C5 C6 H6 117.1 . .
C2 C7 C6 115.2(6) . .
C2 C7 N1 121.4(5) . .
C6 C7 N1 123.4(5) . .
N1 C8 C9 114.3(5) . .
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 . .
C10 C9 C14 115.5(6) . .
C10 C9 C8 119.5(6) . .
C14 C9 C8 124.9(6) . .
C9 C10 C11 118.6(6) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C12 C11 C10 125.6(6) . .
C12 C11 H11 117.2 . .
C10 C11 H11 117.2 . .
C13 C12 C11 116.1(6) . .
C13 C12 H12 121.9 . .
C11 C12 H12 121.9 . .
C12 C13 O4 122.8(6) . .
C12 C13 C14 118.0(6) . .
O4 C13 C14 119.1(6) . .
O3 C14 C9 114.4(6) . .
O3 C14 C13 119.5(6) . .
C9 C14 C13 126.1(6) . .
O4 C15 H15A 109.5 . .
O4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 O5 120.9(6) . .
N3 C16 C17 115.9(6) . .
O5 C16 C17 123.0(5) . .
C18 C17 C22 117.3(6) . .
C18 C17 C16 113.3(6) . .
C22 C17 C16 129.3(6) . .
C17 C18 C19 118.6(7) . .
C17 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
C18 C19 C20 123.6(7) . .
C18 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C21 C20 C19 118.2(7) . .
C21 C20 H20 120.9 . .
C19 C20 H20 120.9 . .
C20 C21 C22 119.3(7) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C21 C22 N4 114.3(6) . .
C21 C22 C17 122.9(7) . .
N4 C22 C17 122.7(6) . .
C46 O32 Cu1 127.9(9) . .
C46 O32 H32 116.1 . .
Cu1 O32 H32 116.1 . .
O32 C46 H46A 109.5 . .
O32 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O32 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C28A O7A C30A 121.6(12) . .
C29A O8A H8A1 109.5 . .
N4 C23A C24A 110.4(11) . .
N4 C23A H23B 109.6 . .
C24A C23A H23B 109.6 . .
N4 C23A H23A 109.6 . .
C24A C23A H23A 109.6 . .
H23B C23A H23A 108.1 . .
C25A C24A C29A 113.2(18) . .
C25A C24A C23A 124.9(17) . .
C29A C24A C23A 121.9(14) . .
C24A C25A C26A 121.0(18) . .
C24A C25A H25A 119.5 . .
C26A C25A H25A 119.5 . .
C27A C26A C25A 126.4(17) . .
C27A C26A H26A 116.8 . .
C25A C26A H26A 116.8 . .
C28A C27A C26A 112.7(16) . .
C28A C27A H27A 123.6 . .
C26A C27A H27A 123.6 . .
C27A C28A O7A 122.5(15) . .
C27A C28A C29A 120.3(15) . .
O7A C28A C29A 117.2(13) . .
O8A C29A C24A 112.0(14) . .
O8A C29A C28A 121.7(15) . .
C24A C29A C28A 126.2(15) . .
O7A C30A H30A 109.5 . .
O7A C30A H30B 109.5 . .
H30A C30A H30B 109.5 . .
O7A C30A H30C 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C28B O7B C30B 118.1(17) . .
C29B O8B H8B1 109.5 . .
C24B C23B N4 116.0(11) . .
C24B C23B H23C 108.3 . .
N4 C23B H23C 108.3 . .
C24B C23B H23D 108.3 . .
N4 C23B H23D 108.3 . .
H23C C23B H23D 107.4 . .
C25B C24B C29B 113.0(17) . .
C25B C24B C23B 124.3(17) . .
C29B C24B C23B 122.5(15) . .
C24B C25B C26B 120.8(16) . .
C24B C25B H25B 119.6 . .
C26B C25B H25B 119.6 . .
C27B C26B C25B 125.2(16) . .
C27B C26B H26B 117.4 . .
C25B C26B H26B 117.4 . .
C28B C27B C26B 113.1(19) . .
C28B C27B H27B 123.4 . .
C26B C27B H27B 123.4 . .
C27B C28B O7B 118.1(19) . .
C27B C28B C29B 123(2) . .
O7B C28B C29B 118.6(17) . .
O8B C29B C24B 110.3(17) . .
O8B C29B C28B 124.9(18) . .
C24B C29B C28B 124.4(16) . .
O7B C30B H30D 109.5 . .
O7B C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
O7B C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.797(4) .
Cu1 O6 1.797(4) 2_666
Cu1 O2 1.932(4) .
Cu1 O2 1.932(4) 2_666
Cu1 O32 2.647(6) .
O1 C1 1.206(7) .
O1 Cu3 1.962(4) .
N1 C7 1.506(8) .
N1 C8 1.522(8) .
N1 Cu2 2.004(5) .
N1 H1H 1.0000 .
C1 N2 1.328(8) .
C1 C2 1.454(9) .
Cu2 N2 1.815(5) .
Cu2 O5 1.857(4) 2_666
Cu2 O6 1.927(4) 2_666
O2 N2 1.355(7) .
O2 Cu3 1.811(4) .
C2 C7 1.310(9) .
C2 C3 1.429(9) .
Cu3 N4 1.894(6) .
Cu3 N3 1.951(5) .
O3 C14 1.294(7) .
O3 H3H 0.8400 .
N3 C16 1.235(8) .
N3 O6 1.408(6) .
C3 C4 1.371(9) .
C3 H3 0.9500 .
O4 C13 1.360(8) .
O4 C15 1.442(8) .
N4 C23A 1.384(16) .
N4 C22 1.414(9) .
N4 C23B 1.661(19) .
C4 C5 1.286(10) .
C4 H4 0.9500 .
O5 C16 1.316(8) .
N5 O11 1.173(13) .
N5 O10 1.252(10) .
N5 O9 1.262(12) .
C5 C6 1.426(10) .
C5 H5 0.9500 .
C6 C7 1.368(9) .
C6 H6 0.9500 .
C8 C9 1.524(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.310(9) .
C9 C14 1.396(9) .
C10 C11 1.411(9) .
C10 H10 0.9500 .
C11 C12 1.405(10) .
C11 H11 0.9500 .
C12 C13 1.301(9) .
C12 H12 0.9500 .
C13 C14 1.423(9) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.472(9) .
C17 C18 1.336(9) .
C17 C22 1.429(10) .
C18 C19 1.372(10) .
C18 H18 0.9500 .
C19 C20 1.400(12) .
C19 H19 0.9500 .
C20 C21 1.318(12) .
C20 H20 0.9500 .
C21 C22 1.366(10) .
C21 H21 0.9500 .
O32 C46 1.420(10) .
O32 H32 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
O7A C28A 1.331(19) .
O7A C30A 1.50(2) .
O8A C29A 1.300(18) .
O8A H8A1 0.8400 .
C23A C24A 1.53(2) .
C23A H23B 0.9900 .
C23A H23A 0.9900 .
C24A C25A 1.31(2) .
C24A C29A 1.36(2) .
C25A C26A 1.45(3) .
C25A H25A 0.9500 .
C26A C27A 1.38(3) .
C26A H26A 0.9500 .
C27A C28A 1.32(2) .
C27A H27A 0.9500 .
C28A C29A 1.47(2) .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
O7B C28B 1.30(2) .
O7B C30B 1.49(3) .
O8B C29B 1.30(2) .
O8B H8B1 0.8400 .
C23B C24B 1.52(2) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B C25B 1.33(2) .
C24B C29B 1.35(3) .
C25B C26B 1.43(2) .
C25B H25B 0.9500 .
C26B C27B 1.36(3) .
C26B H26B 0.9500 .
C27B C28B 1.28(3) .
C27B H27B 0.9500 .
C28B C29B 1.43(3) .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
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 0.000 0.500 1.000 299 103 ' '
