#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:53:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178828 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/82/4108278.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_4108278
loop_
_publ_author_name
'Hiroyasu Furukawa'
'Jaheon Kim'
'Nathan W. Ockwig'
'Michael O'Keeffe'
'Omar M. Yaghi'
_publ_contact_author_address
; 
Department of Chemistry and Biochemistry
University of Caligornia-Los Angeles 
Los Angeles, CA 90095 
USA 
;
_publ_contact_author_email       yaghi@chem.ucla.edu
_publ_contact_author_name        'Professor Omar M. Yaghi'
_publ_section_title
;
 Control of Vertex Geometry, Structure Dimensionality, Functionality, and
 Pore Metrics in the Reticular Synthesis of Crystalline Metal-Organic
 Frameworks and Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11650
_journal_page_last               11661
_journal_paper_doi               10.1021/ja803783c
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C42.33 H39.67 Cu2 I4 N3.67 O12.67'
_chemical_formula_sum            'C42.33 H39.67 Cu2 I4 N3.67 O12.67'
_chemical_formula_weight         1437.12
_chemical_name_common            MOF-603
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 120.9310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   30.1786(7)
_cell_length_b                   39.4019(9)
_cell_length_c                   26.5077(6)
_cell_measurement_reflns_used    8034
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.409
_cell_measurement_theta_min      2.187
_cell_volume                     27037.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            139846
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
ratio of minimum to maximum apparent transmission:  0.735444 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       block
_exptl_crystal_F_000             8288
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         33634
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1074P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                15455
_reflns_number_total             33634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803783c_si_016.cif
_cod_data_source_block           MOF-603
_cod_database_code               4108278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.114614(18) 0.273425(12) 0.62683(2) 0.04237(13) Uani 1 1 d . . .
Cu2 Cu 0.146199(18) 0.220436(12) 0.700208(19) 0.04119(13) Uani 1 1 d . . .
Cu3 Cu 0.42514(3) 0.5000 1.15228(3) 0.0505(2) Uani 1 2 d S . .
Cu4 Cu 0.34339(3) 0.5000 1.16526(3) 0.0507(2) Uani 1 2 d S . .
I1 I 0.28962(3) 0.301089(15) 0.98953(2) 0.1522(4) Uani 0.8911(14) 1 d P . .
I1' I 0.2069(5) 0.42150(14) 0.8122(3) 0.258(7) Uani 0.1089(14) 1 d P . .
I2 I 0.36185(5) 0.38087(4) 0.91656(6) 0.1862(8) Uani 0.5476(14) 1 d P . .
I2' I 0.16631(6) 0.37847(4) 0.94796(7) 0.1661(8) Uani 0.4524(14) 1 d P . .
I3 I 0.59761(2) 0.376147(18) 1.36844(3) 0.1447(3) Uani 1 1 d . . .
I4 I 0.57534(2) 0.423193(9) 1.502303(16) 0.09618(17) Uani 1 1 d . . .
I5 I 0.40597(3) 0.18577(3) 0.75430(6) 0.2242(7) Uani 0.8210(15) 1 d P . .
I5' I 0.31462(11) 0.28931(10) 0.55110(14) 0.1262(15) Uani 0.1790(15) 1 d P . .
I6 I 0.44546(4) 0.29866(4) 0.77245(6) 0.1899(8) Uani 0.5757(15) 1 d P . .
I6' I 0.35135(6) 0.19414(6) 0.55918(11) 0.2179(14) Uani 0.4243(15) 1 d P . .
O1 O 0.14717(13) 0.29978(8) 0.69962(14) 0.0648(9) Uani 1 1 d . . .
O2 O 0.17541(12) 0.25586(8) 0.76117(12) 0.0605(8) Uani 1 1 d . . .
O3 O 0.31741(16) 0.46489(8) 1.10401(14) 0.0774(11) Uani 1 1 d . . .
O4 O 0.38609(17) 0.46505(8) 1.09331(14) 0.0750(10) Uani 1 1 d . . .
O5 O 0.45111(13) 0.46516(8) 1.21351(13) 0.0635(9) Uani 1 1 d . . .
O6 O 0.38191(14) 0.46497(8) 1.22398(13) 0.0665(9) Uani 1 1 d . . .
O7 O 0.61294(11) 0.30472(7) 1.62553(12) 0.0538(7) Uani 1 1 d . . .
O8 O 0.58566(12) 0.26051(8) 1.56459(12) 0.0582(8) Uani 1 1 d . . .
O9 O 0.18330(12) 0.26594(9) 0.63648(15) 0.0641(8) Uani 1 1 d . . .
O10 O 0.20988(11) 0.22234(9) 0.69747(14) 0.0592(8) Uani 1 1 d . . .
O11 O 0.57955(12) 0.27318(9) 0.69435(14) 0.0595(8) Uani 1 1 d . . .
O12 O 0.55157(12) 0.22942(9) 0.63149(15) 0.0656(9) Uani 1 1 d . . .
C1 C 0.19630(19) 0.31142(12) 0.80070(19) 0.0609(12) Uani 1 1 d . . .
C2 C 0.2233(3) 0.29937(14) 0.8578(2) 0.0883(18) Uani 1 1 d . . .
H2A H 0.2254 0.2759 0.8649 0.106 Uiso 1 1 calc R . .
C3 C 0.2470(3) 0.32138(16) 0.9041(2) 0.096(2) Uani 1 1 d . . .
C4 C 0.2438(2) 0.35632(14) 0.8942(2) 0.0862(18) Uani 1 1 d . . .
C5 C 0.2157(3) 0.36803(15) 0.8373(2) 0.099(2) Uani 1 1 d . . .
C6 C 0.1929(2) 0.34536(14) 0.7912(2) 0.0824(17) Uani 1 1 d . . .
H6A H 0.1747 0.3536 0.7525 0.099 Uiso 1 1 calc R . .
C7 C 0.17141(18) 0.28696(13) 0.7496(2) 0.0564(12) Uani 1 1 d . . .
C8 C 0.3175(2) 0.42831(11) 1.03367(19) 0.0727(16) Uani 1 1 d . . .
C9 C 0.2692(3) 0.41651(14) 1.0166(2) 0.0898(19) Uani 1 1 d . . .
H9A H 0.2522 0.4248 1.0353 0.108 Uiso 1 1 calc R . .
C10 C 0.2448(3) 0.39276(16) 0.9725(2) 0.098(2) Uani 1 1 d . . .
C11 C 0.2699(3) 0.38142(15) 0.9441(2) 0.099(2) Uani 1 1 d . . .
C12 C 0.3184(3) 0.39398(18) 0.9607(3) 0.107(2) Uani 1 1 d . . .
C13 C 0.3432(3) 0.41703(15) 1.0060(3) 0.095(2) Uani 1 1 d . . .
H13A H 0.3765 0.4249 1.0177 0.114 Uiso 1 1 calc R . .
C14 C 0.3427(3) 0.45509(11) 1.08113(18) 0.0676(16) Uani 1 1 d . . .
C15 C 0.4524(2) 0.42922(11) 1.28446(17) 0.0582(12) Uani 1 1 d . . .
C16 C 0.5002(2) 0.41721(12) 1.3010(2) 0.0686(14) Uani 1 1 d . . .
H16A H 0.5168 0.4245 1.2811 0.082 Uiso 1 1 calc R . .
C17 C 0.5249(2) 0.39404(13) 1.3473(2) 0.0704(14) Uani 1 1 d . . .
C18 C 0.50223(19) 0.38281(10) 1.37764(17) 0.0553(12) Uani 1 1 d . . .
C19 C 0.4531(2) 0.39498(16) 1.3594(2) 0.0864(19) Uani 1 1 d . . .
H19A H 0.4360 0.3871 1.3785 0.104 Uiso 1 1 calc R . .
C20 C 0.4286(2) 0.41811(16) 1.3145(3) 0.091(2) Uani 1 1 d . . .
H20A H 0.3958 0.4264 1.3042 0.110 Uiso 1 1 calc R . .
C21 C 0.4264(2) 0.45536(10) 1.23680(17) 0.0579(13) Uani 1 1 d . . .
C22 C 0.56982(16) 0.31509(10) 1.52414(17) 0.0460(10) Uani 1 1 d . . .
C23 C 0.57957(17) 0.34923(11) 1.53326(18) 0.0552(11) Uani 1 1 d . . .
H23A H 0.6003 0.3576 1.5717 0.066 Uiso 1 1 calc R . .
C24 C 0.55869(18) 0.37169(10) 1.48546(17) 0.0522(11) Uani 1 1 d . . .
C25 C 0.52748(17) 0.35956(11) 1.42862(17) 0.0519(11) Uani 1 1 d . . .
C26 C 0.51824(18) 0.32516(11) 1.42063(17) 0.0594(13) Uani 1 1 d . . .
H26A H 0.4975 0.3166 1.3823 0.071 Uiso 1 1 calc R . .
C27 C 0.53867(17) 0.30291(11) 1.46741(18) 0.0578(12) Uani 1 1 d . . .
H27A H 0.5315 0.2796 1.4609 0.069 Uiso 1 1 calc R . .
C28 C 0.59135(16) 0.29175(11) 1.57584(18) 0.0477(10) Uani 1 1 d . . .
C29 C 0.26559(18) 0.24379(13) 0.6682(2) 0.0622(12) Uani 1 1 d . . .
C30 C 0.3044(2) 0.22233(16) 0.7024(3) 0.0839(17) Uani 1 1 d . . .
H30A H 0.3004 0.2072 0.7273 0.101 Uiso 1 1 calc R . .
C31 C 0.3495(2) 0.22204(17) 0.7017(3) 0.096(2) Uani 1 1 d . . .
C32 C 0.3585(2) 0.24451(17) 0.6694(3) 0.0815(17) Uani 1 1 d . . .
C33 C 0.3202(3) 0.2685(2) 0.6381(4) 0.110(2) Uani 1 1 d . . .
C34 C 0.2740(2) 0.26699(19) 0.6360(3) 0.098(2) Uani 1 1 d . . .
H34A H 0.2476 0.2823 0.6119 0.118 Uiso 1 1 calc R . .
C35 C 0.21534(16) 0.24361(14) 0.6677(2) 0.0530(11) Uani 1 1 d . . .
C36 C 0.49796(18) 0.24896(13) 0.6653(2) 0.0624(13) Uani 1 1 d . . .
C37 C 0.4597(2) 0.22782(17) 0.6291(3) 0.0911(19) Uani 1 1 d . . .
H37A H 0.4642 0.2136 0.6036 0.109 Uiso 1 1 calc R . .
C38 C 0.4133(2) 0.22670(18) 0.6291(4) 0.101(2) Uani 1 1 d . . .
C39 C 0.4074(2) 0.24585(18) 0.6687(3) 0.0903(19) Uani 1 1 d . . .
C40 C 0.4472(2) 0.26750(19) 0.7054(3) 0.096(2) Uani 1 1 d . . .
C41 C 0.4921(2) 0.26886(18) 0.7025(3) 0.0916(19) Uani 1 1 d . . .
H41A H 0.5186 0.2840 0.7270 0.110 Uiso 1 1 calc R . .
C42 C 0.54757(19) 0.25080(14) 0.6640(2) 0.0590(12) Uani 1 1 d . . .
O1S O 0.4932(3) 0.5000 1.1446(3) 0.123(2) Uani 1 2 d S . .
N1S N 0.09617(18) 0.31608(11) 0.57012(17) 0.0763(13) Uani 1 1 d D . .
C1S C 0.1027(4) 0.3468(2) 0.5846(4) 0.178(5) Uani 1 1 d D A .
C2S C 0.0951(6) 0.3769(3) 0.5571(6) 0.242(8) Uani 1 1 d D . .
C3S C 0.0919(18) 0.3728(5) 0.5033(12) 0.32(3) Uani 0.5757(15) 1 d PD A 1
C4S C 0.0995(14) 0.3397(5) 0.4886(9) 0.226(13) Uani 0.5757(15) 1 d PD A 1
C5S C 0.1033(8) 0.3115(4) 0.5234(6) 0.153(7) Uani 0.5757(15) 1 d PD A 1
C3S' C 0.0674(13) 0.3700(4) 0.4976(8) 0.29(3) Uani 0.4243(15) 1 d PD A 2
C4S' C 0.0374(8) 0.3401(4) 0.4775(6) 0.146(9) Uani 0.4243(15) 1 d PD A 2
C5S' C 0.0520(5) 0.3125(3) 0.5162(5) 0.076(4) Uani 0.4243(15) 1 d PD A 2
N2S N 0.16618(17) 0.17775(12) 0.75729(18) 0.0681(11) Uani 1 1 d D . .
C6S C 0.1816(4) 0.1486(2) 0.7444(4) 0.191(5) Uani 1 1 d D . .
H6SA H 0.1843 0.1468 0.7107 0.229 Uiso 1 1 calc R . .
C7S C 0.1935(5) 0.1210(2) 0.7828(5) 0.259(9) Uani 1 1 d D . .
H7SA H 0.2013 0.1001 0.7722 0.311 Uiso 1 1 calc R . .
C8S C 0.1942(6) 0.1228(3) 0.8330(6) 0.215(7) Uani 1 1 d D . .
H8SA H 0.2122 0.1076 0.8644 0.257 Uiso 1 1 calc R . .
C9S C 0.1675(8) 0.1476(4) 0.8334(7) 0.256(9) Uani 1 1 d D . .
H9SA H 0.1525 0.1464 0.8569 0.307 Uiso 1 1 calc R . .
C10S C 0.1601(5) 0.1759(3) 0.8004(5) 0.209(6) Uani 1 1 d D . .
H10A H 0.1497 0.1958 0.8110 0.251 Uiso 1 1 calc R . .
N3S N 0.2780(3) 0.5000 1.1772(4) 0.098(2) Uani 1 2 d SD . .
C11S C 0.2551(6) 0.4720(2) 1.1857(6) 0.331(11) Uani 1 1 d D . .
H11A H 0.2674 0.4510 1.1809 0.397 Uiso 1 1 calc R . .
C12S C 0.2164(8) 0.4694(2) 1.2003(12) 0.57(3) Uani 1 1 d D . .
H12A H 0.2046 0.4488 1.2069 0.683 Uiso 1 1 calc R . .
C13S C 0.1985(12) 0.5000 1.2039(19) 0.46(3) Uani 1 2 d SD . .
H13B H 0.1701 0.5000 1.2094 0.555 Uiso 1 2 calc SR . .
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'
I I -0.4742 1.8119 '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
O8 Cu1 O1 168.69(14) 8_454 .
O8 Cu1 O12 89.24(14) 8_454 8_455
O1 Cu1 O12 88.85(14) . 8_455
O8 Cu1 O9 89.50(13) 8_454 .
O1 Cu1 O9 89.42(14) . .
O12 Cu1 O9 164.81(16) 8_455 .
O8 Cu1 N1S 95.92(14) 8_454 .
O1 Cu1 N1S 95.39(15) . .
O12 Cu1 N1S 100.29(18) 8_455 .
O9 Cu1 N1S 94.89(17) . .
O8 Cu1 Cu2 85.24(9) 8_454 .
O1 Cu1 Cu2 83.48(10) . .
O12 Cu1 Cu2 84.53(11) 8_455 .
O9 Cu1 Cu2 80.28(11) . .
N1S Cu1 Cu2 175.04(14) . .
O11 Cu2 O10 168.82(16) 8_455 .
O11 Cu2 O7 90.74(13) 8_455 8_454
O10 Cu2 O7 89.13(13) . 8_454
O11 Cu2 O2 88.99(13) 8_455 .
O10 Cu2 O2 88.24(13) . .
O7 Cu2 O2 164.96(14) 8_454 .
O11 Cu2 N2S 93.56(16) 8_455 .
O10 Cu2 N2S 97.54(16) . .
O7 Cu2 N2S 97.39(15) 8_454 .
O2 Cu2 N2S 97.63(15) . .
O11 Cu2 Cu1 82.76(11) 8_455 .
O10 Cu2 Cu1 86.16(11) . .
O7 Cu2 Cu1 81.64(9) 8_454 .
O2 Cu2 Cu1 83.41(10) . .
N2S Cu2 Cu1 176.17(12) . .
O5 Cu3 O5 89.15(19) 6_565 .
O5 Cu3 O4 167.43(18) 6_565 .
O5 Cu3 O4 89.36(14) . .
O5 Cu3 O4 89.36(14) 6_565 6_565
O5 Cu3 O4 167.43(18) . 6_565
O4 Cu3 O4 89.4(2) . 6_565
O5 Cu3 O1S 94.78(18) 6_565 .
O5 Cu3 O1S 94.78(18) . .
O4 Cu3 O1S 97.79(19) . .
O4 Cu3 O1S 97.79(19) 6_565 .
O5 Cu3 Cu4 83.99(11) 6_565 .
O5 Cu3 Cu4 83.99(11) . .
O4 Cu3 Cu4 83.43(13) . .
O4 Cu3 Cu4 83.43(13) 6_565 .
O1S Cu3 Cu4 178.27(19) . .
O6 Cu4 O6 89.85(19) 6_565 .
O6 Cu4 O3 167.79(18) 6_565 .
O6 Cu4 O3 88.98(14) . .
O6 Cu4 O3 88.98(14) 6_565 6_565
O6 Cu4 O3 167.79(18) . 6_565
O3 Cu4 O3 89.6(2) . 6_565
O6 Cu4 N3S 95.61(19) 6_565 .
O6 Cu4 N3S 95.61(19) . .
O3 Cu4 N3S 96.6(2) . .
O3 Cu4 N3S 96.6(2) 6_565 .
O6 Cu4 Cu3 83.77(12) 6_565 .
O6 Cu4 Cu3 83.77(12) . .
O3 Cu4 Cu3 84.02(14) . .
O3 Cu4 Cu3 84.02(14) 6_565 .
N3S Cu4 Cu3 179.1(2) . .
C7 O1 Cu1 123.8(3) . .
C7 O2 Cu2 123.1(3) . .
C14 O3 Cu4 122.2(3) . .
C14 O4 Cu3 123.5(3) . .
C21 O5 Cu3 122.7(3) . .
C21 O6 Cu4 122.8(3) . .
C28 O7 Cu2 125.4(3) . 8_556
C28 O8 Cu1 121.6(3) . 8_556
C35 O9 Cu1 126.3(3) . .
C35 O10 Cu2 120.7(3) . .
C42 O11 Cu2 124.4(3) . 8
C42 O12 Cu1 121.2(3) . 8
C6 C1 C2 119.2(4) . .
C6 C1 C7 120.5(4) . .
C2 C1 C7 120.3(5) . .
C3 C2 C1 120.4(5) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C2 C3 C4 120.3(5) . .
C2 C3 I1 118.2(5) . .
C4 C3 I1 121.4(4) . .
C5 C4 C3 118.7(4) . .
C5 C4 C11 119.4(5) . .
C3 C4 C11 121.9(5) . .
C4 C5 C6 120.0(5) . .
C4 C5 I1' 124.6(4) . .
C6 C5 I1' 115.3(5) . .
C1 C6 C5 121.3(5) . .
C1 C6 H6A 119.3 . .
C5 C6 H6A 119.3 . .
O1 C7 O2 126.0(4) . .
O1 C7 C1 116.4(4) . .
O2 C7 C1 117.5(4) . .
C9 C8 C13 120.4(5) . .
C9 C8 C14 120.6(6) . .
C13 C8 C14 118.9(6) . .
C8 C9 C10 121.9(6) . .
C8 C9 H9A 119.1 . .
C10 C9 H9A 119.1 . .
C9 C10 C11 118.4(6) . .
C9 C10 I2' 117.0(6) . .
C11 C10 I2' 124.5(4) . .
C12 C11 C10 119.6(5) . .
C12 C11 C4 120.3(7) . .
C10 C11 C4 120.1(7) . .
C13 C12 C11 121.6(7) . .
C13 C12 I2 114.1(6) . .
C11 C12 I2 124.2(4) . .
C12 C13 C8 118.1(6) . .
C12 C13 H13A 121.0 . .
C8 C13 H13A 121.0 . .
O4 C14 O3 126.8(4) . .
O4 C14 C8 116.8(6) . .
O3 C14 C8 116.4(6) . .
C16 C15 C20 118.8(4) . .
C16 C15 C21 121.3(5) . .
C20 C15 C21 119.8(5) . .
C15 C16 C17 120.6(5) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C18 C17 C16 121.6(5) . .
C18 C17 I3 120.4(3) . .
C16 C17 I3 117.9(4) . .
C17 C18 C19 116.8(4) . .
C17 C18 C25 123.9(4) . .
C19 C18 C25 119.2(4) . .
C20 C19 C18 122.2(5) . .
C20 C19 H19A 118.9 . .
C18 C19 H19A 118.9 . .
C19 C20 C15 119.9(5) . .
C19 C20 H20A 120.0 . .
C15 C20 H20A 120.0 . .
O5 C21 O6 126.7(4) . .
O5 C21 C15 116.2(5) . .
O6 C21 C15 117.2(5) . .
C23 C22 C27 119.7(4) . .
C23 C22 C28 119.3(4) . .
C27 C22 C28 121.0(4) . .
C22 C23 C24 120.3(4) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C25 C24 C23 120.2(4) . .
C25 C24 I4 121.5(3) . .
C23 C24 I4 118.3(3) . .
C26 C25 C24 118.4(3) . .
C26 C25 C18 120.0(4) . .
C24 C25 C18 121.5(4) . .
C25 C26 C27 121.7(4) . .
C25 C26 H26A 119.1 . .
C27 C26 H26A 119.1 . .
C26 C27 C22 119.7(4) . .
C26 C27 H27A 120.1 . .
C22 C27 H27A 120.1 . .
O7 C28 O8 126.0(3) . .
O7 C28 C22 117.7(4) . .
O8 C28 C22 116.3(4) . .
C30 C29 C34 117.7(5) . .
C30 C29 C35 121.6(5) . .
C34 C29 C35 120.6(5) . .
C29 C30 C31 121.4(6) . .
C29 C30 H30A 119.3 . .
C31 C30 H30A 119.3 . .
C32 C31 C30 121.7(6) . .
C32 C31 I5 120.5(4) . .
C30 C31 I5 117.8(5) . .
C31 C32 C33 116.8(5) . .
C31 C32 C39 123.6(6) . .
C33 C32 C39 119.5(6) . .
C34 C33 C32 120.6(6) . .
C34 C33 I5' 114.5(5) . .
C32 C33 I5' 116.1(5) . .
C29 C34 C33 121.4(6) . .
C29 C34 H34A 119.3 . .
C33 C34 H34A 119.3 . .
O10 C35 O9 126.5(4) . .
O10 C35 C29 117.8(5) . .
O9 C35 C29 115.6(5) . .
C41 C36 C37 119.8(5) . .
C41 C36 C42 119.6(5) . .
C37 C36 C42 120.6(5) . .
C36 C37 C38 120.8(6) . .
C36 C37 H37A 119.6 . .
C38 C37 H37A 119.6 . .
C39 C38 C37 120.2(6) . .
C39 C38 I6' 124.5(4) . .
C37 C38 I6' 115.3(5) . .
C38 C39 C40 118.0(5) . .
C38 C39 C32 120.5(6) . .
C40 C39 C32 121.4(6) . .
C39 C40 C41 120.1(6) . .
C39 C40 I6 122.9(4) . .
C41 C40 I6 116.9(5) . .
C36 C41 C40 121.1(6) . .
C36 C41 H41A 119.5 . .
C40 C41 H41A 119.5 . .
O11 C42 O12 127.0(4) . .
O11 C42 C36 117.6(5) . .
O12 C42 C36 115.3(5) . .
C1S N1S C5S' 109.5(7) . .
C1S N1S C5S 109.3(8) . .
C5S' N1S C5S 64.3(9) . .
C1S N1S Cu1 127.1(5) . .
C5S' N1S Cu1 114.5(6) . .
C5S N1S Cu1 115.3(7) . .
N1S C1S C2S 136.7(9) . .
C1S C2S C3S' 106.2(10) . .
C1S C2S C3S 110.8(11) . .
C3S' C2S C3S 29(3) . .
C2S C3S C4S 117.1(14) . .
C5S C4S C3S 121.1(14) . .
N1S C5S C4S 119.2(13) . .
C2S C3S' C4S' 119.4(16) . .
C5S' C4S' C3S' 118.2(13) . .
N1S C5S' C4S' 116.9(12) . .
C10S N2S C6S 114.5(7) . .
C10S N2S Cu2 125.0(5) . .
C6S N2S Cu2 120.1(5) . .
N2S C6S C7S 118.0(9) . .
N2S C6S H6SA 121.0 . .
C7S C6S H6SA 121.0 . .
C8S C7S C6S 123.7(11) . .
C8S C7S H7SA 118.2 . .
C6S C7S H7SA 118.2 . .
C9S C8S C7S 111.5(11) . .
C9S C8S H8SA 124.2 . .
C7S C8S H8SA 124.2 . .
C8S C9S C10S 121.2(12) . .
C8S C9S H9SA 119.4 . .
C10S C9S H9SA 119.4 . .
N2S C10S C9S 125.6(10) . .
N2S C10S H10A 117.2 . .
C9S C10S H10A 117.2 . .
C11S N3S C11S 106.1(13) . 6_565
C11S N3S Cu4 126.7(6) . .
C11S N3S Cu4 126.7(6) 6_565 .
N3S C11S C12S 131.0(10) . .
N3S C11S H11A 114.5 . .
C12S C11S H11A 114.5 . .
C13S C12S C11S 112.0(13) . .
C13S C12S H12A 124.0 . .
C11S C12S H12A 124.0 . .
C12S C13S C12S 127(2) 6_565 .
C12S C13S H13B 116.3 6_565 .
C12S C13S H13B 116.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.947(3) 8_454
Cu1 O1 1.954(3) .
Cu1 O12 1.972(3) 8_455
Cu1 O9 1.976(3) .
Cu1 N1S 2.129(4) .
Cu1 Cu2 2.6730(7) .
Cu2 O11 1.953(3) 8_455
Cu2 O10 1.961(3) .
Cu2 O7 1.966(2) 8_454
Cu2 O2 1.968(3) .
Cu2 N2S 2.132(4) .
Cu3 O5 1.956(3) 6_565
Cu3 O5 1.956(3) .
Cu3 O4 1.958(3) .
Cu3 O4 1.958(3) 6_565
Cu3 O1S 2.167(7) .
Cu3 Cu4 2.6604(13) .
Cu4 O6 1.954(3) 6_565
Cu4 O6 1.954(3) .
Cu4 O3 1.963(3) .
Cu4 O3 1.963(3) 6_565
Cu4 N3S 2.152(8) .
I1 C3 2.105(6) .
I1' C5 2.184(9) .
I2 C12 2.221(7) .
I2' C10 2.184(7) .
I3 C17 2.088(5) .
I4 C24 2.083(4) .
I5 C31 2.109(6) .
I5' C33 2.369(8) .
I6 C40 2.184(7) .
I6' C38 2.239(7) .
O1 C7 1.244(6) .
O2 C7 1.254(6) .
O3 C14 1.255(7) .
O4 C14 1.240(7) .
O5 C21 1.249(6) .
O6 C21 1.262(6) .
O7 C28 1.240(5) .
O7 Cu2 1.966(2) 8_556
O8 C28 1.258(5) .
O8 Cu1 1.947(3) 8_556
O9 C35 1.254(6) .
O10 C35 1.218(6) .
O11 C42 1.248(6) .
O11 Cu2 1.953(3) 8
O12 C42 1.254(6) .
O12 Cu1 1.972(3) 8
C1 C6 1.355(7) .
C1 C2 1.384(7) .
C1 C7 1.511(5) .
C2 C3 1.365(7) .
C2 H2A 0.9400 .
C3 C4 1.395(8) .
C4 C5 1.375(8) .
C4 C11 1.508(6) .
C5 C6 1.378(6) .
C6 H6A 0.9400 .
C8 C9 1.364(9) .
C8 C13 1.387(8) .
C8 C14 1.514(6) .
C9 C10 1.378(7) .
C9 H9A 0.9400 .
C10 C11 1.388(10) .
C11 C12 1.385(10) .
C12 C13 1.379(7) .
C13 H13A 0.9400 .
C15 C16 1.359(7) .
C15 C20 1.390(7) .
C15 C21 1.501(6) .
C16 C17 1.398(6) .
C16 H16A 0.9400 .
C17 C18 1.370(7) .
C18 C19 1.387(7) .
C18 C25 1.479(5) .
C19 C20 1.375(6) .
C19 H19A 0.9400 .
C20 H20A 0.9400 .
C22 C23 1.372(6) .
C22 C27 1.386(6) .
C22 C28 1.493(5) .
C23 C24 1.402(5) .
C23 H23A 0.9400 .
C24 C25 1.388(6) .
C25 C26 1.378(6) .
C26 C27 1.379(5) .
C26 H26A 0.9400 .
C27 H27A 0.9400 .
C29 C30 1.347(7) .
C29 C34 1.361(8) .
C29 C35 1.510(6) .
C30 C31 1.374(7) .
C30 H30A 0.9400 .
C31 C32 1.351(8) .
C32 C33 1.390(9) .
C32 C39 1.489(7) .
C33 C34 1.368(8) .
C34 H34A 0.9400 .
C36 C41 1.342(8) .
C36 C37 1.344(8) .
C36 C42 1.517(6) .
C37 C38 1.402(8) .
C37 H37A 0.9400 .
C38 C39 1.376(9) .
C39 C40 1.384(9) .
C40 C41 1.396(7) .
C41 H41A 0.9400 .
N1S C1S 1.253(8) .
N1S C5S' 1.372(11) .
N1S C5S 1.373(11) .
C1S C2S 1.349(11) .
C2S C3S' 1.380(17) .
C2S C3S 1.389(17) .
C3S C4S 1.413(17) .
C4S C5S 1.412(15) .
C3S' C4S' 1.411(18) .
C4S' C5S' 1.404(15) .
N2S C10S 1.248(9) .
N2S C6S 1.345(10) .
C6S C7S 1.406(11) .
C6S H6SA 0.9400 .
C7S C8S 1.320(13) .
C7S H7SA 0.9400 .
C8S C9S 1.273(13) .
C8S H8SA 0.9400 .
C9S C10S 1.364(12) .
C9S H9SA 0.9400 .
C10S H10A 0.9400 .
N3S C11S 1.381(11) .
N3S C11S 1.381(11) 6_565
C11S C12S 1.413(16) .
C11S H11A 0.9400 .
C12S C13S 1.344(12) .
C12S H12A 0.9400 .
C13S C12S 1.344(13) 6_565
C13S H13B 0.9400 .
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
O8 Cu1 Cu2 O11 -90.89(13) 8_454 8_455
O1 Cu1 Cu2 O11 88.27(14) . 8_455
O12 Cu1 Cu2 O11 -1.20(13) 8_455 8_455
O9 Cu1 Cu2 O11 178.80(13) . 8_455
N1S Cu1 Cu2 O11 165.3(13) . 8_455
O8 Cu1 Cu2 O10 90.62(13) 8_454 .
O1 Cu1 Cu2 O10 -90.22(14) . .
O12 Cu1 Cu2 O10 -179.68(13) 8_455 .
O9 Cu1 Cu2 O10 0.32(13) . .
N1S Cu1 Cu2 O10 -13.2(13) . .
O8 Cu1 Cu2 O7 0.94(13) 8_454 8_454
O1 Cu1 Cu2 O7 -179.90(14) . 8_454
O12 Cu1 Cu2 O7 90.63(13) 8_455 8_454
O9 Cu1 Cu2 O7 -89.37(13) . 8_454
N1S Cu1 Cu2 O7 -102.9(13) . 8_454
O8 Cu1 Cu2 O2 179.30(13) 8_454 .
O1 Cu1 Cu2 O2 -1.54(14) . .
O12 Cu1 Cu2 O2 -91.01(14) 8_455 .
O9 Cu1 Cu2 O2 88.99(14) . .
N1S Cu1 Cu2 O2 75.5(13) . .
O8 Cu1 Cu2 N2S -74.7(18) 8_454 .
O1 Cu1 Cu2 N2S 104.5(18) . .
O12 Cu1 Cu2 N2S 15.0(18) 8_455 .
O9 Cu1 Cu2 N2S -165.0(18) . .
N1S Cu1 Cu2 N2S -178(100) . .
O5 Cu3 Cu4 O6 0.38(13) 6_565 6_565
O5 Cu3 Cu4 O6 90.16(13) . 6_565
O4 Cu3 Cu4 O6 -179.79(14) . 6_565
O4 Cu3 Cu4 O6 -89.67(14) 6_565 6_565
O1S Cu3 Cu4 O6 45.27(10) . 6_565
O5 Cu3 Cu4 O6 -90.16(13) 6_565 .
O5 Cu3 Cu4 O6 -0.38(13) . .
O4 Cu3 Cu4 O6 89.67(14) . .
O4 Cu3 Cu4 O6 179.79(14) 6_565 .
O1S Cu3 Cu4 O6 -45.27(10) . .
O5 Cu3 Cu4 O3 -179.79(13) 6_565 .
O5 Cu3 Cu4 O3 -90.01(14) . .
O4 Cu3 Cu4 O3 0.04(14) . .
O4 Cu3 Cu4 O3 90.16(14) 6_565 .
O1S Cu3 Cu4 O3 -134.90(10) . .
O5 Cu3 Cu4 O3 90.01(14) 6_565 6_565
O5 Cu3 Cu4 O3 179.79(13) . 6_565
O4 Cu3 Cu4 O3 -90.16(14) . 6_565
O4 Cu3 Cu4 O3 -0.04(14) 6_565 6_565
O1S Cu3 Cu4 O3 134.90(10) . 6_565
O5 Cu3 Cu4 N3S -44.9(2) 6_565 .
O5 Cu3 Cu4 N3S 44.9(2) . .
O4 Cu3 Cu4 N3S 134.9(2) . .
O4 Cu3 Cu4 N3S -134.9(2) 6_565 .
O1S Cu3 Cu4 N3S 0.00(17) . .
O8 Cu1 O1 C7 8.3(10) 8_454 .
O12 Cu1 O1 C7 88.6(4) 8_455 .
O9 Cu1 O1 C7 -76.3(4) . .
N1S Cu1 O1 C7 -171.1(4) . .
Cu2 Cu1 O1 C7 4.0(4) . .
O11 Cu2 O2 C7 -83.1(4) 8_455 .
O10 Cu2 O2 C7 86.1(4) . .
O7 Cu2 O2 C7 6.0(7) 8_454 .
N2S Cu2 O2 C7 -176.5(4) . .
Cu1 Cu2 O2 C7 -0.2(3) . .
O6 Cu4 O3 C14 0.3(9) 6_565 .
O6 Cu4 O3 C14 -84.3(4) . .
O3 Cu4 O3 C14 83.5(4) 6_565 .
N3S Cu4 O3 C14 -179.9(4) . .
Cu3 Cu4 O3 C14 -0.5(3) . .
O5 Cu3 O4 C14 1.2(9) 6_565 .
O5 Cu3 O4 C14 84.4(4) . .
O4 Cu3 O4 C14 -83.1(4) 6_565 .
O1S Cu3 O4 C14 179.2(4) . .
Cu4 Cu3 O4 C14 0.4(4) . .
O5 Cu3 O5 C21 83.2(4) 6_565 .
O4 Cu3 O5 C21 -84.3(3) . .
O4 Cu3 O5 C21 0.0(8) 6_565 .
O1S Cu3 O5 C21 178.0(3) . .
Cu4 Cu3 O5 C21 -0.8(3) . .
O6 Cu4 O6 C21 -82.1(4) 6_565 .
O3 Cu4 O6 C21 85.8(4) . .
O3 Cu4 O6 C21 2.4(9) 6_565 .
N3S Cu4 O6 C21 -177.7(4) . .
Cu3 Cu4 O6 C21 1.7(3) . .
O8 Cu1 O9 C35 -85.8(4) 8_454 .
O1 Cu1 O9 C35 82.9(4) . .
O12 Cu1 O9 C35 -0.5(8) 8_455 .
N1S Cu1 O9 C35 178.3(4) . .
Cu2 Cu1 O9 C35 -0.5(3) . .
O11 Cu2 O10 C35 -8.0(9) 8_455 .
O7 Cu2 O10 C35 81.4(3) 8_454 .
O2 Cu2 O10 C35 -83.7(3) . .
N2S Cu2 O10 C35 178.8(3) . .
Cu1 Cu2 O10 C35 -0.2(3) . .
C6 C1 C2 C3 -1.0(10) . .
C7 C1 C2 C3 178.3(6) . .
C1 C2 C3 C4 0.5(11) . .
C1 C2 C3 I1 -177.8(5) . .
C2 C3 C4 C5 1.3(11) . .
I1 C3 C4 C5 179.5(5) . .
C2 C3 C4 C11 -179.2(7) . .
I1 C3 C4 C11 -1.0(10) . .
C3 C4 C5 C6 -2.5(11) . .
C11 C4 C5 C6 178.0(7) . .
C3 C4 C5 I1' -178.9(7) . .
C11 C4 C5 I1' 1.6(11) . .
C2 C1 C6 C5 -0.2(10) . .
C7 C1 C6 C5 -179.6(6) . .
C4 C5 C6 C1 2.0(11) . .
I1' C5 C6 C1 178.8(6) . .
Cu1 O1 C7 O2 -5.7(7) . .
Cu1 O1 C7 C1 177.0(3) . .
Cu2 O2 C7 O1 3.5(7) . .
Cu2 O2 C7 C1 -179.2(3) . .
C6 C1 C7 O1 -1.7(7) . .
C2 C1 C7 O1 179.0(5) . .
C6 C1 C7 O2 -179.2(5) . .
C2 C1 C7 O2 1.4(7) . .
C13 C8 C9 C10 1.3(9) . .
C14 C8 C9 C10 178.4(5) . .
C8 C9 C10 C11 -1.7(9) . .
C8 C9 C10 I2' -177.2(4) . .
C9 C10 C11 C12 0.3(10) . .
I2' C10 C11 C12 175.5(5) . .
C9 C10 C11 C4 -177.9(6) . .
I2' C10 C11 C4 -2.7(9) . .
C5 C4 C11 C12 -85.3(9) . .
C3 C4 C11 C12 95.3(9) . .
C5 C4 C11 C10 92.9(8) . .
C3 C4 C11 C10 -86.5(9) . .
C10 C11 C12 C13 1.5(11) . .
C4 C11 C12 C13 179.8(6) . .
C10 C11 C12 I2 -176.3(5) . .
C4 C11 C12 I2 2.0(9) . .
C11 C12 C13 C8 -2.0(10) . .
I2 C12 C13 C8 176.0(4) . .
C9 C8 C13 C12 0.6(9) . .
C14 C8 C13 C12 -176.6(5) . .
Cu3 O4 C14 O3 -1.0(7) . .
Cu3 O4 C14 C8 179.0(3) . .
Cu4 O3 C14 O4 1.0(7) . .
Cu4 O3 C14 C8 -178.9(3) . .
C9 C8 C14 O4 -178.4(5) . .
C13 C8 C14 O4 -1.3(7) . .
C9 C8 C14 O3 1.5(7) . .
C13 C8 C14 O3 178.7(5) . .
C20 C15 C16 C17 0.2(8) . .
C21 C15 C16 C17 177.0(4) . .
C15 C16 C17 C18 -0.3(8) . .
C15 C16 C17 I3 178.7(4) . .
C16 C17 C18 C19 1.3(8) . .
I3 C17 C18 C19 -177.7(4) . .
C16 C17 C18 C25 -177.1(5) . .
I3 C17 C18 C25 3.9(7) . .
C17 C18 C19 C20 -2.2(9) . .
C25 C18 C19 C20 176.3(6) . .
C18 C19 C20 C15 2.1(10) . .
C16 C15 C20 C19 -1.1(9) . .
C21 C15 C20 C19 -177.9(5) . .
Cu3 O5 C21 O6 2.5(6) . .
Cu3 O5 C21 C15 -178.2(3) . .
Cu4 O6 C21 O5 -3.0(6) . .
Cu4 O6 C21 C15 177.6(3) . .
C16 C15 C21 O5 0.2(6) . .
C20 C15 C21 O5 177.0(5) . .
C16 C15 C21 O6 179.6(4) . .
C20 C15 C21 O6 -3.6(7) . .
C27 C22 C23 C24 -0.8(7) . .
C28 C22 C23 C24 -178.4(4) . .
C22 C23 C24 C25 0.8(7) . .
C22 C23 C24 I4 -179.6(3) . .
C23 C24 C25 C26 -0.7(7) . .
I4 C24 C25 C26 179.7(4) . .
C23 C24 C25 C18 176.1(4) . .
I4 C24 C25 C18 -3.4(6) . .
C17 C18 C25 C26 -95.7(6) . .
C19 C18 C25 C26 85.9(6) . .
C17 C18 C25 C24 87.5(6) . .
C19 C18 C25 C24 -90.9(6) . .
C24 C25 C26 C27 0.7(8) . .
C18 C25 C26 C27 -176.2(5) . .
C25 C26 C27 C22 -0.7(8) . .
C23 C22 C27 C26 0.7(7) . .
C28 C22 C27 C26 178.3(4) . .
Cu2 O7 C28 O8 2.2(6) 8_556 .
Cu2 O7 C28 C22 -177.9(3) 8_556 .
Cu1 O8 C28 O7 -3.5(6) 8_556 .
Cu1 O8 C28 C22 176.7(3) 8_556 .
C23 C22 C28 O7 7.2(6) . .
C27 C22 C28 O7 -170.4(4) . .
C23 C22 C28 O8 -172.9(4) . .
C27 C22 C28 O8 9.5(6) . .
C34 C29 C30 C31 -4.8(10) . .
C35 C29 C30 C31 178.4(6) . .
C29 C30 C31 C32 4.0(11) . .
C29 C30 C31 I5 -177.3(5) . .
C30 C31 C32 C33 1.5(11) . .
I5 C31 C32 C33 -177.2(5) . .
C30 C31 C32 C39 178.0(7) . .
I5 C31 C32 C39 -0.7(10) . .
C31 C32 C33 C34 -6.1(12) . .
C39 C32 C33 C34 177.3(7) . .
C31 C32 C33 I5' -151.8(5) . .
C39 C32 C33 I5' 31.5(9) . .
C30 C29 C34 C33 0.2(10) . .
C35 C29 C34 C33 177.0(6) . .
C32 C33 C34 C29 5.3(12) . .
I5' C33 C34 C29 151.6(6) . .
Cu2 O10 C35 O9 -0.1(6) . .
Cu2 O10 C35 C29 179.4(3) . .
Cu1 O9 C35 O10 0.6(7) . .
Cu1 O9 C35 C29 -178.9(3) . .
C30 C29 C35 O10 -3.2(7) . .
C34 C29 C35 O10 -179.8(5) . .
C30 C29 C35 O9 176.4(5) . .
C34 C29 C35 O9 -0.3(7) . .
C41 C36 C37 C38 1.1(10) . .
C42 C36 C37 C38 -178.3(6) . .
C36 C37 C38 C39 -3.9(11) . .
C36 C37 C38 I6' 173.6(5) . .
C37 C38 C39 C40 4.0(11) . .
I6' C38 C39 C40 -173.3(5) . .
C37 C38 C39 C32 -179.3(6) . .
I6' C38 C39 C32 3.4(10) . .
C31 C32 C39 C38 89.1(9) . .
C33 C32 C39 C38 -94.5(9) . .
C31 C32 C39 C40 -94.3(9) . .
C33 C32 C39 C40 82.1(9) . .
C38 C39 C40 C41 -1.5(10) . .
C32 C39 C40 C41 -178.2(6) . .
C38 C39 C40 I6 -178.2(5) . .
C32 C39 C40 I6 5.1(9) . .
C37 C36 C41 C40 1.4(9) . .
C42 C36 C41 C40 -179.1(5) . .
C39 C40 C41 C36 -1.3(10) . .
I6 C40 C41 C36 175.7(5) . .
Cu2 O11 C42 O12 -1.8(7) 8 .
Cu2 O11 C42 C36 178.9(3) 8 .
Cu1 O12 C42 O11 3.4(6) 8 .
Cu1 O12 C42 C36 -177.3(3) 8 .
C41 C36 C42 O11 -6.2(7) . .
C37 C36 C42 O11 173.2(5) . .
C41 C36 C42 O12 174.4(5) . .
C37 C36 C42 O12 -6.2(7) . .
O8 Cu1 N1S C1S 175.4(7) 8_454 .
O1 Cu1 N1S C1S -4.7(7) . .
O12 Cu1 N1S C1S 85.1(7) 8_455 .
O9 Cu1 N1S C1S -94.6(7) . .
Cu2 Cu1 N1S C1S -81.2(16) . .
O8 Cu1 N1S C5S' 31.8(8) 8_454 .
O1 Cu1 N1S C5S' -148.3(8) . .
O12 Cu1 N1S C5S' -58.5(8) 8_455 .
O9 Cu1 N1S C5S' 121.8(8) . .
Cu2 Cu1 N1S C5S' 135.1(13) . .
O8 Cu1 N1S C5S -40.0(10) 8_454 .
O1 Cu1 N1S C5S 139.9(10) . .
O12 Cu1 N1S C5S -130.3(10) 8_455 .
O9 Cu1 N1S C5S 50.0(10) . .
Cu2 Cu1 N1S C5S 63.3(17) . .
C5S' N1S C1S C2S -36.7(14) . .
C5S N1S C1S C2S 32.0(15) . .
Cu1 N1S C1S C2S 178.2(10) . .
N1S C1S C2S C3S' 10(2) . .
N1S C1S C2S C3S -20(2) . .
C1S C2S C3S C4S -3(5) . .
C3S' C2S C3S C4S -89(4) . .
C2S C3S C4S C5S 8(6) . .
C1S N1S C5S C4S -20(3) . .
C5S' N1S C5S C4S 83(2) . .
Cu1 N1S C5S C4S -171(2) . .
C3S C4S C5S N1S 4(5) . .
C1S C2S C3S' C4S' 23(3) . .
C3S C2S C3S' C4S' 127(4) . .
C2S C3S' C4S' C5S' -26(4) . .
C1S N1S C5S' C4S' 28.8(18) . .
C5S N1S C5S' C4S' -73.8(16) . .
Cu1 N1S C5S' C4S' 178.7(13) . .
C3S' C4S' C5S' N1S -3(3) . .
O11 Cu2 N2S C10S -44.4(9) 8_455 .
O10 Cu2 N2S C10S 134.3(9) . .
O7 Cu2 N2S C10S -135.6(9) 8_454 .
O2 Cu2 N2S C10S 45.1(9) . .
Cu1 Cu2 N2S C10S -60(2) . .
O11 Cu2 N2S C6S 128.2(6) 8_455 .
O10 Cu2 N2S C6S -53.1(6) . .
O7 Cu2 N2S C6S 37.0(6) 8_454 .
O2 Cu2 N2S C6S -142.3(6) . .
Cu1 Cu2 N2S C6S 112.1(18) . .
C10S N2S C6S C7S -5.6(12) . .
Cu2 N2S C6S C7S -178.9(7) . .
N2S C6S C7S C8S -5.4(17) . .
C6S C7S C8S C9S 22(2) . .
C7S C8S C9S C10S -27(3) . .
C6S N2S C10S C9S -0.4(19) . .
Cu2 N2S C10S C9S 172.5(13) . .
C8S C9S C10S N2S 19(3) . .
O6 Cu4 N3S C11S -130.6(9) 6_565 .
O6 Cu4 N3S C11S -40.2(9) . .
O3 Cu4 N3S C11S 49.4(9) . .
O3 Cu4 N3S C11S 139.8(9) 6_565 .
Cu3 Cu4 N3S C11S -85.4(10) . .
O6 Cu4 N3S C11S 40.2(9) 6_565 6_565
O6 Cu4 N3S C11S 130.6(9) . 6_565
O3 Cu4 N3S C11S -139.8(9) . 6_565
O3 Cu4 N3S C11S -49.4(9) 6_565 6_565
Cu3 Cu4 N3S C11S 85.4(10) . 6_565
C11S N3S C11S C12S -0.4(16) 6_565 .
Cu4 N3S C11S C12S 171.9(13) . .
N3S C11S C12S C13S 3(3) . .
C11S C12S C13S C12S -6(6) . 6_565
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
1 -0.014 -0.008 -0.003 16439.7 2370.1
