#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:46:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180053 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/47/7034707.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_7034707
loop_
_publ_author_name
'Frost, Jamie M.'
'Stirling, Robert J.'
'Sanz, Sergio'
'Vyas, Nidhi'
'Nichol, Gary S.'
'Rajaraman, Gopalan'
'Brechin, Euan K.'
_publ_section_title
;
 Turning a "useless" ligand into a "useful" ligand: a
 magneto-structural study of an unusual family of Cu(II) wheels derived
 from functionalised phenolic oximes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10177
_journal_page_last               10187
_journal_paper_doi               10.1039/c5dt00884k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C64 H88 Cu8 N8 O24, 5 C H4 O'
_chemical_formula_sum            'C69 H108 Cu8 N8 O29'
_chemical_formula_weight         2021.95
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           222
_space_group_name_Hall           '-P 4a 2bc 3'
_space_group_name_H-M_alt        'P n -3 n'
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_audit_update_record
;
2015-03-27 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   37.57080(16)
_cell_length_b                   37.57080(16)
_cell_length_c                   37.57080(16)
_cell_measurement_reflns_used    34890
_cell_measurement_temperature    120
_cell_measurement_theta_max      75.3000
_cell_measurement_theta_min      4.0510
_cell_volume                     53033.6(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -50.00   28.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186   38.0000 -150.0000 104

  2 omega -116.00  -22.25   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -38.0000   60.0000 125

  3 omega   23.00   98.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4186 -125.0000    0.0000 100

  4 omega   30.00  108.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 104

  5 omega   40.00   97.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 76

  6 omega   36.00   90.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -180.0000 72

  7 omega   83.00  154.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 95

  8 omega   99.00  176.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000 -120.0000 103

  9 omega   56.00  134.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  120.0000 104

 10 omega   53.00   79.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000    0.0000 35

 11 omega   89.00  119.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0344990000
_diffrn_orient_matrix_UB_12      0.0057930000
_diffrn_orient_matrix_UB_13      -0.0214313000
_diffrn_orient_matrix_UB_21      -0.0022596000
_diffrn_orient_matrix_UB_22      -0.0384530000
_diffrn_orient_matrix_UB_23      -0.0139981000
_diffrn_orient_matrix_UB_31      -0.0221074000
_diffrn_orient_matrix_UB_32      0.0129503000
_diffrn_orient_matrix_UB_33      -0.0320103000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            232108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.254
_diffrn_reflns_theta_min         3.327
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       plate
_exptl_crystal_F_000             25008
_exptl_crystal_recrystallization_method
'Diffusion of MeOH and MeCN solution into THF.'
_exptl_crystal_size_max          0.2369
_exptl_crystal_size_mid          0.1238
_exptl_crystal_size_min          0.0664
_platon_squeeze_details
' 5 molecules of solvent methanol per asymmetric unit'
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9253
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0467
_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)+(0.0707P)²+79.8921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7731
_reflns_number_total             9253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00884k2.cif
_cod_data_source_block           eb4124
_cod_depositor_comments
'Adding full bibliography for 7034701--7034709.cif.'
_cod_original_cell_volume        53033.6(7)
_cod_database_code               7034707
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C100 H200 Cu8 N20 O30 I'
_chemical_oxdiff_usercomment     '@ 120 K JF3144.2'
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_platon_squeeze_void_probe_radius 1.20
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-H4 = O8-H8
 0.84 with sigma of 0.01
 C32-C31 \\sim C23-C18
 with sigma of 0.02
 O11-C31 \\sim O12-C31 \\sim O9-C29 \\sim O10-C29
 with sigma of 0.02
3. Rigid bond restraints
 C32, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C31 \\sim C32: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C31) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 O11, C31, O12, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, C29, O10, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B)
6.b Me refined with riding coordinates:
 C32(H32A,H32B,H32C)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C30(H30A,H30B,H30C)
;
_olex2_exptl_crystal_mounting_method 'Mitegen tip, Paratone oil.'
_olex2_submission_original_sample_id JF3144.2
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -z+1/2, y'
'z, x, y'
'-y+1/2, -x+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, y, x'
'y, z, x'
'-x+1/2, z, y'
'x, z, -y+1/2'
'y, x, -z+1/2'
'-x+1/2, -y+1/2, z'
'-z+1/2, -y+1/2, -x+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'z, -y+1/2, x'
'-x+1/2, -z+1/2, -y+1/2'
'-y+1/2, -z+1/2, x'
'-z+1/2, x, -y+1/2'
'z, y, -x+1/2'
'z, -x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, z, -x+1/2'
'-x, -y, -z'
'-x, z-1/2, -y'
'-z, -x, -y'
'y-1/2, x-1/2, z-1/2'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -y, -x'
'-y, -z, -x'
'x-1/2, -z, -y'
'-x, -z, y-1/2'
'-y, -x, z-1/2'
'x-1/2, y-1/2, -z'
'z-1/2, y-1/2, x-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-z, y-1/2, -x'
'x-1/2, z-1/2, y-1/2'
'y-1/2, z-1/2, -x'
'z-1/2, -x, y-1/2'
'-z, -y, x-1/2'
'-z, x-1/2, y-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, -z, x-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.16572(2) 0.47101(2) 0.55983(2) 0.03623(13) Uani 1 1 d . .
Cu2 Cu 0.22825(2) 0.41147(2) 0.56175(2) 0.04081(14) Uani 1 1 d . .
Cu3 Cu 0.30996(2) 0.41290(2) 0.53658(2) 0.04221(14) Uani 1 1 d . .
Cu4 Cu 0.34717(2) 0.48786(2) 0.51748(2) 0.03784(13) Uani 1 1 d . .
O1 O 0.15492(6) 0.51843(6) 0.53893(6) 0.0349(5) Uani 1 1 d . .
O2 O 0.21539(6) 0.54707(7) 0.45518(6) 0.0434(5) Uani 1 1 d . .
O3 O 0.19321(6) 0.43832(7) 0.58665(7) 0.0436(5) Uani 1 1 d . .
O4 O 0.11359(7) 0.44407(7) 0.54650(7) 0.0451(6) Uani 1 1 d D .
H4 H 0.1056(12) 0.4544(11) 0.5283(8) 0.054 Uiso 1 1 d DR .
O5 O 0.26404(6) 0.38607(6) 0.53562(7) 0.0445(6) Uani 1 1 d . .
O6 O 0.18837(6) 0.45910(7) 0.51662(7) 0.0430(5) Uani 1 1 d . .
O7 O 0.34613(6) 0.43764(7) 0.51226(8) 0.0482(6) Uani 1 1 d . .
O8 O 0.32452(8) 0.40071(9) 0.59508(9) 0.0599(7) Uani 1 1 d D .
H8 H 0.3033(5) 0.3998(14) 0.6020(14) 0.072 Uiso 1 1 d DR .
N1 N 0.19620(7) 0.54782(8) 0.48567(7) 0.0369(6) Uani 1 1 d . .
N2 N 0.14072(7) 0.48295(8) 0.60523(8) 0.0403(6) Uani 1 1 d . .
N3 N 0.20762(7) 0.42843(8) 0.51570(8) 0.0387(6) Uani 1 1 d . .
N4 N 0.33754(8) 0.36808(8) 0.52728(10) 0.0509(8) Uani 1 1 d . .
C1 C 0.16806(8) 0.54480(8) 0.55919(9) 0.0348(6) Uani 1 1 d . .
C2 C 0.15557(8) 0.54744(9) 0.59436(9) 0.0376(7) Uani 1 1 d . .
C3 C 0.16596(9) 0.57558(10) 0.61569(10) 0.0432(7) Uani 1 1 d . .
H3 H 0.1571 0.5772 0.6393 0.052 Uiso 1 1 calc R .
C4 C 0.18936(9) 0.60170(10) 0.60288(10) 0.0436(7) Uani 1 1 d . .
C5 C 0.20296(8) 0.59763(9) 0.56910(10) 0.0403(7) Uani 1 1 d . .
H5 H 0.2194 0.6148 0.5606 0.048 Uiso 1 1 calc R .
C6 C 0.19363(8) 0.56915(9) 0.54657(9) 0.0361(6) Uani 1 1 d . .
C7 C 0.21070(8) 0.56579(9) 0.51150(9) 0.0365(7) Uani 1 1 d . .
C8 C 0.24636(9) 0.58276(10) 0.50492(9) 0.0441(8) Uani 1 1 d . .
H8A H 0.2628 0.5650 0.4951 0.066 Uiso 1 1 calc GR .
H8B H 0.2559 0.5920 0.5274 0.066 Uiso 1 1 calc GR .
H8C H 0.2437 0.6024 0.4879 0.066 Uiso 1 1 calc GR .
C9 C 0.19873(12) 0.63359(12) 0.62560(12) 0.0583(10) Uani 1 1 d . .
H9A H 0.1774 0.6481 0.6294 0.087 Uiso 1 1 calc GR .
H9B H 0.2169 0.6479 0.6135 0.087 Uiso 1 1 calc GR .
H9C H 0.2079 0.6255 0.6486 0.087 Uiso 1 1 calc GR .
C10 C 0.12843(9) 0.52071(10) 0.60766(10) 0.0418(7) Uani 1 1 d . .
H10A H 0.1227 0.5262 0.6328 0.050 Uiso 1 1 calc R .
H10B H 0.1063 0.5234 0.5936 0.050 Uiso 1 1 calc R .
C11 C 0.16792(10) 0.47451(11) 0.63269(10) 0.0469(8) Uani 1 1 d . .
H11A H 0.1564 0.4726 0.6563 0.056 Uiso 1 1 calc R .
H11B H 0.1857 0.4939 0.6338 0.056 Uiso 1 1 calc R .
C12 C 0.18651(11) 0.43933(10) 0.62367(10) 0.0502(9) Uani 1 1 d . .
H12A H 0.2092 0.4375 0.6370 0.060 Uiso 1 1 calc R .
H12B H 0.1712 0.4190 0.6306 0.060 Uiso 1 1 calc R .
C13 C 0.10906(11) 0.45907(11) 0.60781(11) 0.0521(9) Uani 1 1 d . .
H13A H 0.0928 0.4682 0.6264 0.062 Uiso 1 1 calc R .
H13B H 0.1169 0.4350 0.6151 0.062 Uiso 1 1 calc R .
C14 C 0.08929(10) 0.45650(11) 0.57305(11) 0.0504(9) Uani 1 1 d . .
H14A H 0.0691 0.4398 0.5754 0.061 Uiso 1 1 calc R .
H14B H 0.0798 0.4801 0.5663 0.061 Uiso 1 1 calc R .
C15 C 0.26099(9) 0.37248(9) 0.50276(11) 0.0446(8) Uani 1 1 d . .
C16 C 0.28589(10) 0.34604(10) 0.49278(13) 0.0518(9) Uani 1 1 d . .
C17 C 0.28320(11) 0.33018(11) 0.45974(14) 0.0610(12) Uani 1 1 d . .
H17 H 0.2995 0.3118 0.4536 0.073 Uiso 1 1 calc R .
C18 C 0.25728(11) 0.34030(12) 0.43517(13) 0.0603(11) Uani 1 1 d . .
C19 C 0.23446(10) 0.36775(11) 0.44466(12) 0.0535(9) Uani 1 1 d . .
H19 H 0.2170 0.3752 0.4280 0.064 Uiso 1 1 calc R .
C20 C 0.23609(9) 0.38503(10) 0.47794(11) 0.0445(8) Uani 1 1 d . .
C21 C 0.21426(9) 0.41699(9) 0.48388(10) 0.0408(7) Uani 1 1 d . .
C22 C 0.20096(11) 0.43898(12) 0.45309(11) 0.0523(9) Uani 1 1 d . .
H22A H 0.1750 0.4372 0.4517 0.078 Uiso 1 1 calc GR .
H22B H 0.2115 0.4301 0.4309 0.078 Uiso 1 1 calc GR .
H22C H 0.2078 0.4639 0.4566 0.078 Uiso 1 1 calc GR .
C23 C 0.25493(15) 0.32278(17) 0.39941(16) 0.0856(17) Uani 1 1 d . .
H23A H 0.2766 0.3279 0.3858 0.128 Uiso 1 1 calc GR .
H23B H 0.2342 0.3320 0.3865 0.128 Uiso 1 1 calc GR .
H23C H 0.2524 0.2970 0.4025 0.128 Uiso 1 1 calc GR .
C24 C 0.31475(11) 0.33681(10) 0.51902(13) 0.0559(10) Uani 1 1 d . .
H24A H 0.3038 0.3279 0.5413 0.067 Uiso 1 1 calc R .
H24B H 0.3297 0.3175 0.5091 0.067 Uiso 1 1 calc R .
C25 C 0.36015(10) 0.37784(11) 0.49639(13) 0.0545(10) Uani 1 1 d . .
H25A H 0.3460 0.3760 0.4742 0.065 Uiso 1 1 calc R .
H25B H 0.3803 0.3609 0.4946 0.065 Uiso 1 1 calc R .
C26 C 0.37452(10) 0.41558(10) 0.50019(12) 0.0505(9) Uani 1 1 d . .
H26A H 0.3944 0.4160 0.5175 0.061 Uiso 1 1 calc R .
H26B H 0.3835 0.4242 0.4770 0.061 Uiso 1 1 calc R .
C27 C 0.35965(11) 0.36151(12) 0.55975(13) 0.0624(11) Uani 1 1 d . .
H27A H 0.3797 0.3786 0.5602 0.075 Uiso 1 1 calc R .
H27B H 0.3698 0.3372 0.5586 0.075 Uiso 1 1 calc R .
C28 C 0.33828(12) 0.36530(13) 0.59328(14) 0.0641(12) Uani 1 1 d . .
H28A H 0.3184 0.3479 0.5933 0.077 Uiso 1 1 calc R .
H28B H 0.3535 0.3605 0.6142 0.077 Uiso 1 1 calc R .
C31 C 0.41206(8) 0.49080(8) 0.50794(8) 0.0331(6) Uani 1 1 d . U
O9 O 0.25267(8) 0.39555(9) 0.60601(8) 0.0619(7) Uani 1 1 d . .
O11 O 0.39102(9) 0.49125(8) 0.48721(9) 0.0630(7) Uani 1 1 d . .
O12 O 0.40988(11) 0.48171(10) 0.53928(11) 0.0815(10) Uani 1 1 d . .
O10 O 0.21340(12) 0.35408(13) 0.60112(17) 0.1226(19) Uani 1 1 d . .
C29 C 0.23882(13) 0.36778(16) 0.61610(18) 0.0884(17) Uani 1 1 d . .
C30 C 0.2540(3) 0.3479(3) 0.6481(3) 0.163(4) Uani 1 1 d . .
H30A H 0.2712 0.3301 0.6399 0.245 Uiso 1 1 calc GR .
H30B H 0.2347 0.3361 0.6610 0.245 Uiso 1 1 calc GR .
H30C H 0.2660 0.3648 0.6640 0.245 Uiso 1 1 calc GR .
C32 C 0.4515(2) 0.4923(4) 0.5010(4) 0.208(6) Uani 1 1 d . U
H32A H 0.4644 0.4915 0.5236 0.311 Uiso 1 1 calc R .
H32B H 0.4586 0.4720 0.4863 0.311 Uiso 1 1 calc R .
H32C H 0.4573 0.5145 0.4885 0.311 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 0.0181 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'
Cu Cu -1.9646 0.5888 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-21 -6 -10 0.0417 -21.3925 -6.4667 -9.7297 -0.5670 0.4332 0.7006
1 -16 18 0.0751 0.7524 -15.9802 18.4173 -0.4613 0.3550 -0.8131
20 14 0 0.0410 19.9983 13.9329 0.2990 0.7642 -0.5851 -0.2712
13 -5 -20 0.0223 12.5716 -5.2001 -20.2451 0.8375 0.4549 0.3028
-20 10 10 0.0374 -20.1225 9.6215 9.8451 -0.8495 -0.4623 0.2543
-16 7 17 0.0395 -16.0756 7.1678 16.8801 -0.8748 -0.4756 -0.0921
13 -8 19 0.0885 12.9520 -7.6620 19.1937 -0.0089 -0.0033 -1.0000
15 -7 -18 0.0216 15.0187 -6.5648 -18.0597 0.8671 0.4713 0.1611
5 19 15 0.0420 5.0031 18.9981 15.0013 -0.0388 -0.9518 -0.3448
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
O1 Cu1 O4 97.87(9) . .
O1 Cu1 N2 92.29(11) . .
O3 Cu1 O1 154.39(11) . .
O3 Cu1 O4 107.45(11) . .
O3 Cu1 N2 87.02(11) . .
O6 Cu1 O1 87.98(10) . .
O6 Cu1 O3 93.32(10) . .
O6 Cu1 O4 95.40(11) . .
O6 Cu1 N2 178.65(12) . .
N2 Cu1 O4 83.25(11) . .
O3 Cu2 O5 177.74(11) . .
O3 Cu2 N3 89.34(11) . .
O3 Cu2 O9 93.87(12) . .
O5 Cu2 N3 89.27(11) . .
O5 Cu2 O9 87.41(12) . .
O9 Cu2 N3 175.34(12) . .
O2 Cu3 O5 89.59(10) 10 .
O2 Cu3 O8 95.01(12) 10 .
O2 Cu3 N4 177.90(14) 10 .
O5 Cu3 O8 96.98(11) . .
O5 Cu3 N4 91.12(12) . .
O7 Cu3 O2 92.85(10) . 10
O7 Cu3 O5 149.70(13) . .
O7 Cu3 O8 112.85(12) . .
O7 Cu3 N4 87.53(12) . .
N4 Cu3 O8 82.94(14) . .
O1 Cu4 N1 89.84(10) 10 10
O1 Cu4 O11 88.90(11) 10 .
O7 Cu4 O1 173.98(11) . 10
O7 Cu4 N1 90.07(11) . 10
O7 Cu4 O11 91.23(12) . .
N1 Cu4 O11 178.69(13) 10 .
Cu4 O1 Cu1 112.72(11) 10 .
C1 O1 Cu1 111.21(19) . .
C1 O1 Cu4 126.5(2) . 10
N1 O2 Cu3 116.51(18) . 10
Cu1 O3 Cu2 117.33(13) . .
C12 O3 Cu1 114.1(2) . .
C12 O3 Cu2 128.4(2) . .
Cu1 O4 H4 106(3) . .
C14 O4 Cu1 104.6(2) . .
C14 O4 H4 101(3) . .
Cu2 O5 Cu3 110.18(12) . .
C15 O5 Cu2 126.9(2) . .
C15 O5 Cu3 106.4(2) . .
N3 O6 Cu1 117.5(2) . .
Cu3 O7 Cu4 117.10(13) . .
C26 O7 Cu3 114.1(2) . .
C26 O7 Cu4 126.6(2) . .
Cu3 O8 H8 94(4) . .
C28 O8 Cu3 103.0(3) . .
C28 O8 H8 109(4) . .
O2 N1 Cu4 117.3(2) . 10
C7 N1 Cu4 127.5(2) . 10
C7 N1 O2 114.8(3) . .
C10 N2 Cu1 114.2(2) . .
C11 N2 Cu1 102.8(2) . .
C11 N2 C10 111.9(3) . .
C11 N2 C13 112.0(3) . .
C13 N2 Cu1 107.1(2) . .
C13 N2 C10 108.7(3) . .
O6 N3 Cu2 117.0(2) . .
C21 N3 Cu2 128.2(2) . .
C21 N3 O6 114.0(3) . .
C24 N4 Cu3 113.7(2) . .
C24 N4 C27 111.1(3) . .
C25 N4 Cu3 103.0(2) . .
C25 N4 C24 111.2(4) . .
C25 N4 C27 111.1(3) . .
C27 N4 Cu3 106.4(3) . .
O1 C1 C2 117.5(3) . .
O1 C1 C6 122.6(3) . .
C2 C1 C6 119.9(3) . .
C1 C2 C10 119.2(3) . .
C3 C2 C1 120.3(3) . .
C3 C2 C10 120.4(3) . .
C2 C3 H3 119.6 . .
C2 C3 C4 120.8(3) . .
C4 C3 H3 119.6 . .
C3 C4 C9 120.4(3) . .
C5 C4 C3 118.1(3) . .
C5 C4 C9 121.5(4) . .
C4 C5 H5 118.5 . .
C4 C5 C6 123.1(3) . .
C6 C5 H5 118.5 . .
C1 C6 C7 122.9(3) . .
C5 C6 C1 117.4(3) . .
C5 C6 C7 119.7(3) . .
N1 C7 C6 122.0(3) . .
N1 C7 C8 118.0(3) . .
C6 C7 C8 120.0(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C2 113.6(3) . .
N2 C10 H10A 108.8 . .
N2 C10 H10B 108.8 . .
C2 C10 H10A 108.8 . .
C2 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
N2 C11 H11A 109.6 . .
N2 C11 H11B 109.6 . .
N2 C11 C12 110.1(3) . .
H11A C11 H11B 108.2 . .
C12 C11 H11A 109.6 . .
C12 C11 H11B 109.6 . .
O3 C12 C11 108.8(3) . .
O3 C12 H12A 109.9 . .
O3 C12 H12B 109.9 . .
C11 C12 H12A 109.9 . .
C11 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
N2 C13 H13A 109.2 . .
N2 C13 H13B 109.2 . .
N2 C13 C14 112.0(3) . .
H13A C13 H13B 107.9 . .
C14 C13 H13A 109.2 . .
C14 C13 H13B 109.2 . .
O4 C14 C13 108.1(3) . .
O4 C14 H14A 110.1 . .
O4 C14 H14B 110.1 . .
C13 C14 H14A 110.1 . .
C13 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
O5 C15 C16 117.1(4) . .
O5 C15 C20 122.7(3) . .
C20 C15 C16 120.1(4) . .
C15 C16 C24 117.7(4) . .
C17 C16 C15 119.5(4) . .
C17 C16 C24 122.8(4) . .
C16 C17 H17 119.0 . .
C16 C17 C18 121.9(4) . .
C18 C17 H17 119.0 . .
C17 C18 C23 121.0(4) . .
C19 C18 C17 117.6(4) . .
C19 C18 C23 121.4(5) . .
C18 C19 H19 118.5 . .
C18 C19 C20 122.9(4) . .
C20 C19 H19 118.5 . .
C15 C20 C19 117.6(3) . .
C15 C20 C21 123.1(3) . .
C19 C20 C21 119.1(4) . .
N3 C21 C20 121.2(3) . .
N3 C21 C22 117.6(3) . .
C20 C21 C22 121.1(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N4 C24 C16 111.7(3) . .
N4 C24 H24A 109.3 . .
N4 C24 H24B 109.3 . .
C16 C24 H24A 109.3 . .
C16 C24 H24B 109.3 . .
H24A C24 H24B 107.9 . .
N4 C25 H25A 109.4 . .
N4 C25 H25B 109.4 . .
N4 C25 C26 111.1(4) . .
H25A C25 H25B 108.0 . .
C26 C25 H25A 109.4 . .
C26 C25 H25B 109.4 . .
O7 C26 C25 107.8(3) . .
O7 C26 H26A 110.1 . .
O7 C26 H26B 110.1 . .
C25 C26 H26A 110.1 . .
C25 C26 H26B 110.1 . .
H26A C26 H26B 108.5 . .
N4 C27 H27A 109.3 . .
N4 C27 H27B 109.3 . .
N4 C27 C28 111.8(3) . .
H27A C27 H27B 107.9 . .
C28 C27 H27A 109.3 . .
C28 C27 H27B 109.3 . .
O8 C28 C27 108.8(4) . .
O8 C28 H28A 109.9 . .
O8 C28 H28B 109.9 . .
C27 C28 H28A 109.9 . .
C27 C28 H28B 109.9 . .
H28A C28 H28B 108.3 . .
O11 C31 O12 129.0(3) . .
O11 C31 C32 125.3(6) . .
O12 C31 C32 104.1(6) . .
C29 O9 Cu2 108.6(4) . .
C31 O11 Cu4 100.7(2) . .
O9 C29 C30 120.1(6) . .
O10 C29 O9 123.2(5) . .
O10 C29 C30 116.7(6) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.989(2) .
Cu1 O3 1.895(2) .
Cu1 O4 2.261(3) .
Cu1 O6 1.887(2) .
Cu1 N2 1.998(3) .
Cu2 O3 1.904(2) .
Cu2 O5 1.919(3) .
Cu2 N3 2.000(3) .
Cu2 O9 1.991(3) .
Cu3 O2 1.894(2) 10
Cu3 O5 1.998(2) .
Cu3 O7 1.883(3) .
Cu3 O8 2.311(3) .
Cu3 N4 2.008(3) .
Cu4 O1 1.921(2) 10
Cu4 O7 1.897(3) .
Cu4 N1 1.990(3) 10
Cu4 O11 2.006(3) .
O1 Cu4 1.921(2) 10
O1 C1 1.343(4) .
O2 Cu3 1.893(2) 10
O2 N1 1.354(4) .
O3 C12 1.414(5) .
O4 H4 0.841(10) .
O4 C14 1.431(4) .
O5 C15 1.341(5) .
O6 N3 1.361(4) .
O7 C26 1.425(4) .
O8 H8 0.840(10) .
O8 C28 1.429(5) .
N1 Cu4 1.990(3) 10
N1 C7 1.302(4) .
N2 C10 1.495(5) .
N2 C11 1.486(5) .
N2 C13 1.493(4) .
N3 C21 1.295(5) .
N4 C24 1.487(5) .
N4 C25 1.484(5) .
N4 C27 1.496(6) .
C1 C2 1.406(5) .
C1 C6 1.409(4) .
C2 C3 1.383(5) .
C2 C10 1.516(5) .
C3 H3 0.9500 .
C3 C4 1.403(5) .
C4 C5 1.377(5) .
C4 C9 1.513(5) .
C5 H5 0.9500 .
C5 C6 1.409(5) .
C6 C7 1.471(5) .
C7 C8 1.504(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.533(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.505(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.415(5) .
C15 C20 1.403(6) .
C16 C17 1.381(7) .
C16 C24 1.506(6) .
C17 H17 0.9500 .
C17 C18 1.395(7) .
C18 C19 1.388(6) .
C18 C23 1.499(6) .
C19 H19 0.9500 .
C19 C20 1.410(6) .
C20 C21 1.471(5) .
C21 C22 1.507(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.524(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.501(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C31 O11 1.110(4) .
C31 O12 1.229(5) .
C31 C32 1.507(8) .
O9 C29 1.226(6) .
O10 C29 1.223(7) .
C29 C30 1.525(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
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
O4 H4 O11 0.841(10) 1.86(2) 2.640(4) 153(5) 10
O8 H8 O9 0.840(10) 1.914(17) 2.738(4) 166(5) .
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_4
Cu1 O1 C1 C2 -60.5(3) . .
Cu1 O1 C1 C6 119.0(3) . .
Cu1 O3 C12 C11 -18.1(4) . .
Cu1 O4 C14 C13 -37.8(3) . .
Cu1 O6 N3 Cu2 -27.1(3) . .
Cu1 O6 N3 C21 162.4(2) . .
Cu1 N2 C10 C2 -42.8(4) . .
Cu1 N2 C11 C12 -42.7(3) . .
Cu1 N2 C13 C14 -44.3(4) . .
Cu2 O3 C12 C11 156.5(2) . .
Cu2 O5 C15 C16 -161.3(2) . .
Cu2 O5 C15 C20 22.9(5) . .
Cu2 N3 C21 C20 8.0(5) . .
Cu2 N3 C21 C22 -167.9(3) . .
Cu2 O9 C29 O10 -2.5(8) . .
Cu2 O9 C29 C30 175.5(6) . .
Cu3 O2 N1 Cu4 28.1(3) 10 10
Cu3 O2 N1 C7 -158.7(2) 10 .
Cu3 O5 C15 C16 66.5(3) . .
Cu3 O5 C15 C20 -109.2(3) . .
Cu3 O7 C26 C25 24.0(4) . .
Cu3 O8 C28 C27 38.2(4) . .
Cu3 N4 C24 C16 45.2(4) . .
Cu3 N4 C25 C26 40.2(4) . .
Cu3 N4 C27 C28 47.0(4) . .
Cu4 O1 C1 C2 156.1(2) 10 .
Cu4 O1 C1 C6 -24.4(4) 10 .
Cu4 O7 C26 C25 -173.7(3) . .
Cu4 N1 C7 C6 -7.1(5) 10 .
Cu4 N1 C7 C8 171.6(2) 10 .
O1 Cu1 O3 Cu2 -91.1(3) . .
O1 Cu1 O3 C12 84.1(3) . .
O1 Cu1 O6 N3 170.2(2) . .
O1 C1 C2 C3 -175.0(3) . .
O1 C1 C2 C10 0.3(4) . .
O1 C1 C6 C5 174.2(3) . .
O1 C1 C6 C7 -6.2(5) . .
O2 Cu3 O7 Cu4 12.47(17) 10 .
O2 Cu3 O7 C26 176.5(3) 10 .
O2 N1 C7 C6 -179.5(3) . .
O2 N1 C7 C8 -0.8(4) . .
O3 Cu1 O6 N3 15.8(2) . .
O4 Cu1 O3 Cu2 97.82(15) . .
O4 Cu1 O3 C12 -86.9(3) . .
O4 Cu1 O6 N3 -92.1(2) . .
O5 Cu3 O7 Cu4 106.5(2) . .
O5 Cu3 O7 C26 -89.4(3) . .
O5 C15 C16 C17 177.6(3) . .
O5 C15 C16 C24 -3.2(5) . .
O5 C15 C20 C19 -177.7(3) . .
O5 C15 C20 C21 8.0(5) . .
O6 Cu1 O3 Cu2 1.10(16) . .
O6 Cu1 O3 C12 176.4(3) . .
O6 N3 C21 C20 177.3(3) . .
O6 N3 C21 C22 1.4(4) . .
O8 Cu3 O7 Cu4 -84.18(17) . .
O8 Cu3 O7 C26 79.9(3) . .
N1 Cu4 O7 Cu3 -1.81(17) 10 .
N1 Cu4 O7 C26 -163.6(3) 10 .
N2 Cu1 O3 Cu2 179.79(16) . .
N2 Cu1 O3 C12 -5.0(3) . .
N2 C11 C12 O3 41.6(4) . .
N2 C13 C14 O4 57.5(4) . .
N4 Cu3 O7 Cu4 -165.46(18) . .
N4 Cu3 O7 C26 -1.4(3) . .
N4 C25 C26 O7 -43.6(5) . .
N4 C27 C28 O8 -60.3(5) . .
C1 C2 C3 C4 -0.7(5) . .
C1 C2 C10 N2 58.1(4) . .
C1 C6 C7 N1 22.3(5) . .
C1 C6 C7 C8 -156.4(3) . .
C2 C1 C6 C5 -6.3(4) . .
C2 C1 C6 C7 173.3(3) . .
C2 C3 C4 C5 -3.0(5) . .
C2 C3 C4 C9 176.1(4) . .
C3 C2 C10 N2 -126.6(3) . .
C3 C4 C5 C6 2.0(5) . .
C4 C5 C6 C1 2.6(5) . .
C4 C5 C6 C7 -177.0(3) . .
C5 C6 C7 N1 -158.1(3) . .
C5 C6 C7 C8 23.2(5) . .
C6 C1 C2 C3 5.5(5) . .
C6 C1 C2 C10 -179.2(3) . .
C9 C4 C5 C6 -177.1(3) . .
C10 N2 C11 C12 -165.7(3) . .
C10 N2 C13 C14 79.6(4) . .
C10 C2 C3 C4 -176.0(3) . .
C11 N2 C10 C2 73.5(4) . .
C11 N2 C13 C14 -156.3(3) . .
C13 N2 C10 C2 -162.4(3) . .
C13 N2 C11 C12 72.0(4) . .
C15 C16 C17 C18 2.3(6) . .
C15 C16 C24 N4 -60.9(5) . .
C15 C20 C21 N3 -23.7(5) . .
C15 C20 C21 C22 152.1(4) . .
C16 C15 C20 C19 6.7(5) . .
C16 C15 C20 C21 -167.6(3) . .
C16 C17 C18 C19 1.5(6) . .
C16 C17 C18 C23 179.8(4) . .
C17 C16 C24 N4 118.3(4) . .
C17 C18 C19 C20 -1.2(6) . .
C18 C19 C20 C15 -2.9(6) . .
C18 C19 C20 C21 171.6(4) . .
C19 C20 C21 N3 162.1(3) . .
C19 C20 C21 C22 -22.1(5) . .
C20 C15 C16 C17 -6.5(6) . .
C20 C15 C16 C24 172.7(3) . .
C23 C18 C19 C20 -179.5(4) . .
C24 N4 C25 C26 162.3(3) . .
C24 N4 C27 C28 -77.2(4) . .
C24 C16 C17 C18 -176.9(4) . .
C25 N4 C24 C16 -70.4(4) . .
C25 N4 C27 C28 158.4(4) . .
C27 N4 C24 C16 165.3(3) . .
C27 N4 C25 C26 -73.4(4) . .
O11 Cu4 O7 Cu3 177.97(18) . .
O11 Cu4 O7 C26 16.2(3) . .
O12 C31 O11 Cu4 16.3(5) . .
C32 C31 O11 Cu4 179.4(8) . .
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 0.250 0.003 0.003 8 0 ' '
2 0.750 -0.003 -0.003 8 0 ' '
3 0.659 -0.002 0.128 10171 1340 ' '
4 0.003 0.003 0.250 8 0 ' '
5 0.497 0.003 0.250 8 0 ' '
6 0.250 0.003 0.497 8 0 ' '
7 0.750 -0.003 0.503 8 0 ' '
8 -0.003 -0.003 0.750 8 0 ' '
9 0.503 -0.003 0.750 8 0 ' '
10 0.250 0.250 0.250 1691 324 ' '
11 0.003 0.250 0.003 8 0 ' '
12 0.497 0.250 0.003 8 0 ' '
13 0.003 0.250 0.497 8 0 ' '
14 0.497 0.250 0.497 8 0 ' '
15 0.250 0.497 0.003 8 0 ' '
16 0.003 0.497 0.250 8 0 ' '
17 0.497 0.497 0.250 8 0 ' '
18 0.250 0.497 0.497 8 0 ' '
19 0.750 0.503 -0.003 8 0 ' '
20 0.750 0.503 0.503 8 0 ' '
21 -0.003 0.503 0.750 8 0 ' '
22 0.503 0.503 0.750 8 0 ' '
23 0.750 0.750 0.750 1691 324 ' '
24 -0.003 0.750 -0.003 8 0 ' '
25 0.503 0.750 -0.003 8 0 ' '
26 -0.003 0.750 0.503 8 0 ' '
27 0.503 0.750 0.503 8 0 ' '
