#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/29/4122978.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_4122978
loop_
_publ_author_name
'Park, Jinhee'
'Chen, Ying-Pin'
'Perry, Zachary'
'Li, Jian-Rong'
'Zhou, Hong-Cai'
_publ_section_title
;
 Preparation of Core-Shell Coordination Molecular Assemblies via the
 Enrichment of Structure-Directing "Codes" of Bridging Ligands
 and Metathesis of Metal Units.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141120112955009
_journal_paper_doi               10.1021/ja508822r
_journal_year                    2014
_chemical_formula_moiety
'(Cu4 C84 H52 O26 N12) (Cu1.6 Mo6.4 C168 H104 O52 N24)'
_chemical_formula_sum            'C252 H156 Cu5.6 Mo6.4 N36 O78'
_chemical_formula_weight         5905.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.22(3)
_cell_length_b                   31.22(3)
_cell_length_c                   25.05(3)
_cell_measurement_reflns_used    1388
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.3178
_cell_measurement_theta_min      2.4595
_cell_volume                     24416(4)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_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  0.1836
_diffrn_reflns_av_sigmaI/netI    0.3706
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25881
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         24.82
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.9568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    0.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5950
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         10619
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.3304
_refine_ls_R_factor_gt           0.1434
_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)+(0.0300P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2659
_refine_ls_wR_factor_ref         0.3150
_reflns_number_gt                1787
_reflns_number_total             10619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508822r_si_006.cif
_cod_data_source_block           mo3_3020
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        24416(44)
_cod_original_sg_symbol_H-M      I4/m
_cod_original_formula_sum        'C252 H156 Cu5.60 Mo6.40 N36 O78'
_cod_database_code               4122978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.0000 0.12603(15) 0.0837(12) Uani 1 4 d S
Cu2 Cu 0.0000 0.0000 0.22777(17) 0.0989(14) Uani 1 4 d S
Mo3 Mo 0.25408(8) -0.06221(8) 0.0000 0.1174(9) Uani 0.80 2 d SP
Mo4 Mo 0.31415(9) -0.02486(9) 0.0000 0.1346(11) Uani 0.80 2 d SP
Cu3 Cu 0.25408(8) -0.06221(8) 0.0000 0.1174(9) Uani 0.20 2 d SP
Cu4 Cu 0.31415(9) -0.02486(9) 0.0000 0.1346(11) Uani 0.20 2 d SP
O1 O 0.0622(3) 0.3374(3) 0.0573(4) 0.1076(17) Uani 1 1 d .
O1S O 0.0000 0.0000 0.3167(7) 0.082(6) Uani 1 4 d S
O2 O 0.1013(3) 0.2765(3) 0.0564(4) 0.1076(17) Uani 1 1 d .
O2S O 0.3786(4) 0.0142(4) 0.0000 0.092(4) Uani 1 2 d S
O3 O 0.2889(2) 0.0147(2) 0.0557(3) 0.0664(18) Uani 1 1 d .
O4 O 0.2271(2) -0.0239(3) 0.0555(3) 0.0664(18) Uani 1 1 d .
O5 O 0.2696(4) 0.3389(4) 0.2181(5) 0.148(2) Uani 1 1 d .
O6 O 0.3171(4) 0.1220(3) 0.1697(5) 0.148(2) Uani 1 1 d D
O7 O 0.0323(3) 0.0520(3) 0.1320(4) 0.101(2) Uani 1 1 d .
O8 O 0.0164(3) 0.0614(3) 0.2190(4) 0.101(2) Uani 1 1 d .
O9 O 0.1779(3) 0.2084(3) 0.1392(4) 0.097(2) Uani 1 1 d .
N1 N 0.2781(4) 0.2258(4) 0.1891(4) 0.134(6) Uani 1 1 d D
N2 N 0.2223(3) 0.2943(4) 0.1793(6) 0.148(2) Uani 1 1 d D
H2A H 0.2182 0.2670 0.1722 0.178 Uiso 1 1 calc R
N3 N 0.2499(4) 0.1487(3) 0.1617(6) 0.148(2) Uani 1 1 d D
H3B H 0.2341 0.1719 0.1643 0.178 Uiso 1 1 calc R
N4 N 0.1672(5) 0.1971(4) 0.0000 0.097(2) Uani 1 2 d SD
N5 N 0.1248(3) 0.1785(3) 0.0900(4) 0.097(2) Uani 1 1 d D
H5B H 0.1190 0.1706 0.0571 0.117 Uiso 1 1 calc R
C1 C 0.0970(6) 0.3136(5) 0.0728(7) 0.1076(17) Uani 1 1 d .
C2 C 0.1241(3) 0.3326(3) 0.1149(3) 0.1076(17) Uani 1 1 d G
C3 C 0.1581(4) 0.3068(2) 0.1304(4) 0.1076(17) Uani 1 1 d G
H3A H 0.1616 0.2792 0.1149 0.129 Uiso 1 1 calc R
C4 C 0.1871(3) 0.3212(3) 0.1685(4) 0.1076(17) Uani 1 1 d GD
C5 C 0.1820(3) 0.3616(3) 0.1911(3) 0.1076(17) Uani 1 1 d G
H5A H 0.2018 0.3714 0.2172 0.129 Uiso 1 1 calc R
C6 C 0.1480(3) 0.3874(2) 0.1756(4) 0.1076(17) Uani 1 1 d G
H6A H 0.1445 0.4150 0.1911 0.129 Uiso 1 1 calc R
C7 C 0.1190(3) 0.3730(3) 0.1375(4) 0.1076(17) Uani 1 1 d G
H7A H 0.0958 0.3907 0.1269 0.129 Uiso 1 1 calc R
C8 C 0.2613(4) 0.3043(5) 0.1988(7) 0.148(2) Uani 1 1 d D
C9 C 0.2892(5) 0.2653(4) 0.2048(4) 0.148(2) Uani 1 1 d D
C10 C 0.3285(4) 0.2796(5) 0.2228(5) 0.148(2) Uani 1 1 d D
H10A H 0.3359 0.3077 0.2338 0.178 Uiso 1 1 calc R
C11 C 0.3545(5) 0.2439(4) 0.2213(4) 0.148(2) Uani 1 1 d D
H11A H 0.3828 0.2498 0.2330 0.178 Uiso 1 1 calc R
C12 C 0.3492(4) 0.2015(4) 0.2068(5) 0.148(2) Uani 1 1 d D
H12A H 0.3709 0.1803 0.2081 0.178 Uiso 1 1 calc R
C13 C 0.3076(4) 0.1947(4) 0.1902(4) 0.148(2) Uani 1 1 d D
C14 C 0.2927(4) 0.1522(4) 0.1689(8) 0.148(2) Uani 1 1 d D
C15 C 0.2297(3) 0.1094(2) 0.1503(4) 0.095(2) Uani 1 1 d GD
C16 C 0.1879(3) 0.1038(2) 0.1680(3) 0.095(2) Uani 1 1 d G
H16A H 0.1744 0.1254 0.1887 0.113 Uiso 1 1 calc R
C17 C 0.1659(2) 0.0664(3) 0.1554(4) 0.095(2) Uani 1 1 d G
H17A H 0.1373 0.0626 0.1675 0.113 Uiso 1 1 calc R
C18 C 0.1856(3) 0.0348(2) 0.1252(4) 0.095(2) Uani 1 1 d G
H18A H 0.1706 0.0093 0.1166 0.113 Uiso 1 1 calc R
C19 C 0.2275(3) 0.0404(3) 0.1075(3) 0.095(2) Uani 1 1 d G
C20 C 0.2495(2) 0.0778(3) 0.1201(4) 0.095(2) Uani 1 1 d G
H20A H 0.2781 0.0817 0.1080 0.113 Uiso 1 1 calc R
C21 C 0.2479(5) 0.0100(5) 0.0714(6) 0.095(2) Uani 1 1 d .
C31 C 0.0286(4) 0.0750(4) 0.1739(7) 0.0787(17) Uani 1 1 d .
C32 C 0.0499(3) 0.1175(2) 0.1737(4) 0.0787(17) Uani 1 1 d G
C33 C 0.0428(2) 0.1460(3) 0.2154(3) 0.0787(17) Uani 1 1 d G
H33A H 0.0248 0.1381 0.2443 0.094 Uiso 1 1 calc R
C34 C 0.0621(3) 0.1862(2) 0.2147(3) 0.0787(17) Uani 1 1 d G
H34A H 0.0573 0.2056 0.2432 0.094 Uiso 1 1 calc R
C35 C 0.0885(3) 0.1978(2) 0.1724(4) 0.0787(17) Uani 1 1 d G
H35A H 0.1016 0.2252 0.1719 0.094 Uiso 1 1 calc R
C36 C 0.0955(2) 0.1692(3) 0.1307(3) 0.0787(17) Uani 1 1 d GD
C37 C 0.0762(3) 0.1291(3) 0.1313(3) 0.0787(17) Uani 1 1 d G
H37A H 0.0810 0.1096 0.1028 0.094 Uiso 1 1 calc R
C38 C 0.1619(4) 0.1993(4) 0.1002(5) 0.097(2) Uani 1 1 d D
C39 C 0.1842(3) 0.2065(3) 0.0477(3) 0.097(2) Uani 1 1 d D
C40 C 0.2250(3) 0.2235(3) 0.0485(4) 0.097(2) Uani 1 1 d D
H40A H 0.2387 0.2308 0.0811 0.117 Uiso 1 1 calc R
C41 C 0.2452(6) 0.2294(5) 0.0000 0.097(2) Uani 1 2 d SD
H41A H 0.2744 0.2380 0.0000 0.117 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'
Mo Mo -1.6832 0.6857 '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
O7 Cu1 O7 171.1(6) . 3
O7 Cu1 O7 89.65(5) . 4
O7 Cu1 O7 89.65(5) 3 4
O7 Cu1 O7 89.65(5) . 2
O7 Cu1 O7 89.65(5) 3 2
O7 Cu1 O7 171.1(6) 4 2
O7 Cu1 Cu2 85.5(3) . .
O7 Cu1 Cu2 85.5(3) 3 .
O7 Cu1 Cu2 85.5(3) 4 .
O7 Cu1 Cu2 85.5(3) 2 .
O8 Cu2 O8 89.31(6) 3 2
O8 Cu2 O8 89.31(6) 3 4
O8 Cu2 O8 167.4(6) 2 4
O8 Cu2 O8 167.4(6) 3 .
O8 Cu2 O8 89.31(6) 2 .
O8 Cu2 O8 89.31(6) 4 .
O8 Cu2 O1S 96.3(3) 3 .
O8 Cu2 O1S 96.3(3) 2 .
O8 Cu2 O1S 96.3(3) 4 .
O8 Cu2 O1S 96.3(3) . .
O8 Cu2 Cu1 83.7(3) 3 .
O8 Cu2 Cu1 83.7(3) 2 .
O8 Cu2 Cu1 83.7(3) 4 .
O8 Cu2 Cu1 83.7(3) . .
O1S Cu2 Cu1 180.000(1) . .
O4 Mo3 O4 87.1(4) . 11
O4 Mo3 O2 175.9(4) . 10
O4 Mo3 O2 91.2(3) 11 10
O4 Mo3 O2 91.2(3) . 4
O4 Mo3 O2 175.9(4) 11 4
O2 Mo3 O2 90.2(6) 10 4
O4 Mo3 Mo4 92.4(2) . .
O4 Mo3 Mo4 92.4(2) 11 .
O2 Mo3 Mo4 91.4(3) 10 .
O2 Mo3 Mo4 91.4(3) 4 .
O1 Mo4 O1 92.6(6) 10 4
O1 Mo4 O3 90.1(3) 10 11
O1 Mo4 O3 177.3(4) 4 11
O1 Mo4 O3 177.3(4) 10 .
O1 Mo4 O3 90.1(3) 4 .
O3 Mo4 O3 87.2(4) 11 .
O1 Mo4 Mo3 90.0(3) 10 .
O1 Mo4 Mo3 90.0(3) 4 .
O3 Mo4 Mo3 89.5(2) 11 .
O3 Mo4 Mo3 89.5(2) . .
O1 Mo4 O2S 89.6(4) 10 .
O1 Mo4 O2S 89.6(4) 4 .
O3 Mo4 O2S 91.0(3) 11 .
O3 Mo4 O2S 91.0(3) . .
Mo3 Mo4 O2S 179.4(3) . .
C1 O1 Cu4 118.1(10) . 2
C1 O1 Mo4 118.1(10) . 2
Cu4 O1 Mo4 0.00(19) 2 2
C1 O2 Cu3 119.9(12) . 2
C1 O2 Mo3 119.9(12) . 2
Cu3 O2 Mo3 0.00(17) 2 2
C21 O3 Mo4 120.3(9) . .
C21 O4 Mo3 118.7(9) . .
C31 O7 Cu1 119.5(9) . .
C31 O8 Cu2 119.8(9) . .
C9 N1 C13 118.7(13) . .
C8 N2 C4 129.4(13) . .
C8 N2 H2A 115.3 . .
C4 N2 H2A 115.3 . .
C14 N3 C15 122.6(12) . .
C14 N3 H3B 118.7 . .
C15 N3 H3B 118.7 . .
C39 N4 C39 126.1(16) . 11
C38 N5 C36 121.4(10) . .
C38 N5 H5B 119.3 . .
C36 N5 H5B 119.3 . .
O2 C1 O1 119.9(16) . .
O2 C1 C2 123.6(17) . .
O1 C1 C2 115.9(14) . .
C3 C2 C7 120.0 . .
C3 C2 C1 113.8(11) . .
C7 C2 C1 126.2(11) . .
C2 C3 C4 120.0 . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 N2 123.4(10) . .
C3 C4 N2 116.4(10) . .
C4 C5 C6 120.0 . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O5 C8 N2 123.1(15) . .
O5 C8 C9 123.8(12) . .
N2 C8 C9 111.8(12) . .
N1 C9 C10 128.7(14) . .
N1 C9 C8 124.3(13) . .
C10 C9 C8 106.6(10) . .
C9 C10 C11 104.6(15) . .
C9 C10 H10A 127.7 . .
C11 C10 H10A 127.7 . .
C10 C11 C12 135.3(17) . .
C10 C11 H11A 112.4 . .
C12 C11 H11A 112.4 . .
C13 C12 C11 109.8(15) . .
C13 C12 H12A 125.1 . .
C11 C12 H12A 125.1 . .
N1 C13 C12 122.9(13) . .
N1 C13 C14 114.7(11) . .
C12 C13 C14 122.3(12) . .
O6 C14 N3 124.2(15) . .
O6 C14 C13 118.9(13) . .
N3 C14 C13 115.1(10) . .
C16 C15 C20 120.0 . .
C16 C15 N3 117.8(9) . .
C20 C15 N3 122.1(9) . .
C15 C16 C17 120.0 . .
C15 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 C21 118.0(10) . .
C18 C19 C21 121.7(10) . .
C19 C20 C15 120.0 . .
C19 C20 H20A 120.0 . .
C15 C20 H20A 120.0 . .
O4 C21 O3 118.4(13) . .
O4 C21 C19 119.8(14) . .
O3 C21 C19 121.7(13) . .
O8 C31 O7 124.9(14) . .
O8 C31 C32 116.0(14) . .
O7 C31 C32 117.4(13) . .
C33 C32 C37 120.0 . .
C33 C32 C31 120.0(9) . .
C37 C32 C31 120.0(9) . .
C32 C33 C34 120.0 . .
C32 C33 H33A 120.0 . .
C34 C33 H33A 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34A 120.0 . .
C33 C34 H34A 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 N5 118.5(8) . .
C35 C36 N5 121.2(8) . .
C36 C37 C32 120.0 . .
C36 C37 H37A 120.0 . .
C32 C37 H37A 120.0 . .
O9 C38 N5 131.5(12) . .
O9 C38 C39 120.7(9) . .
N5 C38 C39 107.6(9) . .
N4 C39 C40 117.6(13) . .
N4 C39 C38 124.2(10) . .
C40 C39 C38 118.2(7) . .
C41 C40 C39 117.4(15) . .
C41 C40 H40A 121.3 . .
C39 C40 H40A 121.3 . .
C40 C41 C40 123.3(19) 11 .
C40 C41 H41A 118.4 11 .
C40 C41 H41A 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.918(9) .
Cu1 O7 1.918(9) 3
Cu1 O7 1.918(9) 4
Cu1 O7 1.918(9) 2
Cu1 Cu2 2.548(6) .
Cu2 O8 1.996(10) 3
Cu2 O8 1.996(10) 2
Cu2 O8 1.996(10) 4
Cu2 O8 1.996(10) .
Cu2 O1S 2.227(18) .
Mo3 O4 2.019(9) .
Mo3 O4 2.019(9) 11
Mo3 O2 1.994(10) 10
Mo3 O2 1.994(10) 4
Mo3 Mo4 2.208(4) .
Mo4 O1 1.987(11) 10
Mo4 O1 1.987(11) 4
Mo4 O3 2.025(9) 11
Mo4 O3 2.025(9) .
Mo4 O2S 2.352(14) .
O1 C1 1.371(17) .
O1 Cu4 1.987(11) 2
O1 Mo4 1.987(11) 2
O2 C1 1.235(15) .
O2 Cu3 1.994(10) 2
O2 Mo3 1.994(10) 2
O3 C21 1.345(15) .
O4 C21 1.305(15) .
O5 C8 1.212(15) .
O6 C14 1.214(5) .
O7 C31 1.277(15) .
O8 C31 1.267(15) .
O9 C38 1.135(12) .
N1 C9 1.3395(16) .
N1 C13 1.3397(16) .
N2 C8 1.348(5) .
N2 C4 1.409(5) .
N2 H2A 0.8800 .
N3 C14 1.350(5) .
N3 C15 1.408(5) .
N3 H3B 0.8800 .
N4 C39 1.3400(16) .
N4 C39 1.3401(16) 11
N5 C38 1.351(5) .
N5 C36 1.400(5) .
N5 H5B 0.8800 .
C1 C2 1.477(18) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 H5A 0.9500 .
C6 C7 1.3900 .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.507(5) .
C9 C10 1.3796(16) .
C10 C11 1.3799(17) .
C10 H10A 0.9500 .
C11 C12 1.3798(16) .
C11 H11A 0.9500 .
C12 C13 1.3797(16) .
C12 H12A 0.9500 .
C13 C14 1.507(5) .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C16 H16A 0.9500 .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 C19 1.3900 .
C18 H18A 0.9500 .
C19 C20 1.3900 .
C19 C21 1.461(16) .
C20 H20A 0.9500 .
C31 C32 1.483(14) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C33 H33A 0.9500 .
C34 C35 1.3900 .
C34 H34A 0.9500 .
C35 C36 1.3900 .
C35 H35A 0.9500 .
C36 C37 1.3900 .
C37 H37A 0.9500 .
C38 C39 1.506(5) .
C39 C40 1.3802(17) .
C40 C41 1.3798(17) .
C40 H40A 0.9500 .
C41 C40 1.3798(17) 11
C41 H41A 0.9500 .
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
O7 Cu1 Cu2 O8 -163.1(4) . 3
O7 Cu1 Cu2 O8 16.9(4) 3 3
O7 Cu1 Cu2 O8 -73.1(4) 4 3
O7 Cu1 Cu2 O8 106.9(4) 2 3
O7 Cu1 Cu2 O8 106.9(4) . 2
O7 Cu1 Cu2 O8 -73.1(4) 3 2
O7 Cu1 Cu2 O8 -163.1(4) 4 2
O7 Cu1 Cu2 O8 16.9(4) 2 2
O7 Cu1 Cu2 O8 -73.1(4) . 4
O7 Cu1 Cu2 O8 106.9(4) 3 4
O7 Cu1 Cu2 O8 16.9(4) 4 4
O7 Cu1 Cu2 O8 -163.1(4) 2 4
O7 Cu1 Cu2 O8 16.9(4) . .
O7 Cu1 Cu2 O8 -163.1(4) 3 .
O7 Cu1 Cu2 O8 106.9(4) 4 .
O7 Cu1 Cu2 O8 -73.1(4) 2 .
O7 Cu1 Cu2 O1S 0(100) . .
O7 Cu1 Cu2 O1S 0(100) 3 .
O7 Cu1 Cu2 O1S 0(100) 4 .
O7 Cu1 Cu2 O1S 0(100) 2 .
O4 Mo3 Mo4 O1 -177.3(4) . 10
O4 Mo3 Mo4 O1 -90.1(4) 11 10
O2 Mo3 Mo4 O1 1.2(4) 10 10
O2 Mo3 Mo4 O1 91.4(4) 4 10
O4 Mo3 Mo4 O1 90.1(4) . 4
O4 Mo3 Mo4 O1 177.3(4) 11 4
O2 Mo3 Mo4 O1 -91.4(4) 10 4
O2 Mo3 Mo4 O1 -1.2(4) 4 4
O4 Mo3 Mo4 O3 -87.2(3) . 11
O4 Mo3 Mo4 O3 0.0(3) 11 11
O2 Mo3 Mo4 O3 91.3(4) 10 11
O2 Mo3 Mo4 O3 -178.5(3) 4 11
O4 Mo3 Mo4 O3 0.0(3) . .
O4 Mo3 Mo4 O3 87.2(3) 11 .
O2 Mo3 Mo4 O3 178.5(3) 10 .
O2 Mo3 Mo4 O3 -91.3(4) 4 .
O4 Mo3 Mo4 O2S 136.4(2) . .
O4 Mo3 Mo4 O2S -136.4(2) 11 .
O2 Mo3 Mo4 O2S -45.1(3) 10 .
O2 Mo3 Mo4 O2S 45.1(3) 4 .
O1 Mo4 O3 C21 75(9) 10 .
O1 Mo4 O3 C21 -94.6(9) 4 .
O3 Mo4 O3 C21 84.9(9) 11 .
Mo3 Mo4 O3 C21 -4.6(9) . .
O2S Mo4 O3 C21 175.8(9) . .
O4 Mo3 O4 C21 -87.6(9) 11 .
O2 Mo3 O4 C21 -154(5) 10 .
O2 Mo3 O4 C21 96.2(10) 4 .
Mo4 Mo3 O4 C21 4.7(9) . .
O7 Cu1 O7 C31 -25.5(11) 3 .
O7 Cu1 O7 C31 -111.1(10) 4 .
O7 Cu1 O7 C31 60.0(11) 2 .
Cu2 Cu1 O7 C31 -25.5(11) . .
O8 Cu2 O8 C31 -13.5(10) 3 .
O8 Cu2 O8 C31 -97.3(11) 2 .
O8 Cu2 O8 C31 70.2(11) 4 .
O1S Cu2 O8 C31 166.5(10) . .
Cu1 Cu2 O8 C31 -13.5(10) . .
Cu3 O2 C1 O1 8(2) 2 .
Mo3 O2 C1 O1 8(2) 2 .
Cu3 O2 C1 C2 179.1(9) 2 .
Mo3 O2 C1 C2 179.1(9) 2 .
Cu4 O1 C1 O2 -9(2) 2 .
Mo4 O1 C1 O2 -9(2) 2 .
Cu4 O1 C1 C2 179.0(8) 2 .
Mo4 O1 C1 C2 179.0(8) 2 .
O2 C1 C2 C3 6.8(18) . .
O1 C1 C2 C3 178.1(10) . .
O2 C1 C2 C7 -175.4(11) . .
O1 C1 C2 C7 -4.1(17) . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 178.0(10) . .
C2 C3 C4 C5 0.0 . .
C2 C3 C4 N2 -175.7(10) . .
C8 N2 C4 C5 -20(2) . .
C8 N2 C4 C3 155.3(16) . .
C3 C4 C5 C6 0.0 . .
N2 C4 C5 C6 175.4(11) . .
C4 C5 C6 C7 0.0 . .
C5 C6 C7 C2 0.0 . .
C3 C2 C7 C6 0.0 . .
C1 C2 C7 C6 -177.7(11) . .
C4 N2 C8 O5 12(3) . .
C4 N2 C8 C9 179.2(13) . .
C13 N1 C9 C10 0.1(18) . .
C13 N1 C9 C8 171.5(13) . .
O5 C8 C9 N1 171.7(15) . .
N2 C8 C9 N1 5(2) . .
O5 C8 C9 C10 -15(2) . .
N2 C8 C9 C10 177.6(13) . .
N1 C9 C10 C11 -0.1(17) . .
C8 C9 C10 C11 -172.7(12) . .
C9 C10 C11 C12 0.1(19) . .
C10 C11 C12 C13 0.00(11) . .
C9 N1 C13 C12 -0.1(17) . .
C9 N1 C13 C14 -176.6(12) . .
C11 C12 C13 N1 0.00(9) . .
C11 C12 C13 C14 176.4(13) . .
C15 N3 C14 O6 -5(3) . .
C15 N3 C14 C13 -169.6(12) . .
N1 C13 C14 O6 -178.2(16) . .
C12 C13 C14 O6 5(3) . .
N1 C13 C14 N3 -13(2) . .
C12 C13 C14 N3 170.7(13) . .
C14 N3 C15 C16 149.9(15) . .
C14 N3 C15 C20 -33(2) . .
C20 C15 C16 C17 0.0 . .
N3 C15 C16 C17 176.7(10) . .
C15 C16 C17 C18 0.0 . .
C16 C17 C18 C19 0.0 . .
C17 C18 C19 C20 0.0 . .
C17 C18 C19 C21 -173.9(10) . .
C18 C19 C20 C15 0.0 . .
C21 C19 C20 C15 174.1(10) . .
C16 C15 C20 C19 0.0 . .
N3 C15 C20 C19 -176.6(11) . .
Mo3 O4 C21 O3 -9.1(17) . .
Mo3 O4 C21 C19 174.0(8) . .
Mo4 O3 C21 O4 9.2(17) . .
Mo4 O3 C21 C19 -173.9(8) . .
C20 C19 C21 O4 -175.0(10) . .
C18 C19 C21 O4 -1.0(17) . .
C20 C19 C21 O3 8.2(16) . .
C18 C19 C21 O3 -177.8(9) . .
Cu2 O8 C31 O7 -2(2) . .
Cu2 O8 C31 C32 -165.8(7) . .
Cu1 O7 C31 O8 24(2) . .
Cu1 O7 C31 C32 -172.4(7) . .
O8 C31 C32 C33 -22.1(15) . .
O7 C31 C32 C33 172.5(9) . .
O8 C31 C32 C37 159.1(10) . .
O7 C31 C32 C37 -6.3(16) . .
C37 C32 C33 C34 0.0 . .
C31 C32 C33 C34 -178.8(9) . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C36 0.0 . .
C34 C35 C36 C37 0.0 . .
C34 C35 C36 N5 -174.2(9) . .
C38 N5 C36 C37 -137.4(11) . .
C38 N5 C36 C35 36.8(14) . .
C35 C36 C37 C32 0.0 . .
N5 C36 C37 C32 174.3(9) . .
C33 C32 C37 C36 0.0 . .
C31 C32 C37 C36 178.8(9) . .
C36 N5 C38 O9 9(3) . .
C36 N5 C38 C39 -176.3(9) . .
C39 N4 C39 C40 -7.3(18) 11 .
C39 N4 C39 C38 173.6(10) 11 .
O9 C38 C39 N4 -179.1(14) . .
N5 C38 C39 N4 5.6(18) . .
O9 C38 C39 C40 1.7(19) . .
N5 C38 C39 C40 -173.6(8) . .
N4 C39 C40 C41 -0.2(15) . .
C38 C39 C40 C41 179.2(14) . .
C39 C40 C41 C40 6.9(17) . 11
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 -0.018 -0.009 -0.025 14737 5635 ' '
