#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:29:28 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243138.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_7243138
loop_
_publ_author_name
'Ying, Jun'
'Sun, Chenxi'
'Jin, Liang'
'Tian, Aixiang'
'Wang, Xiuli'
_publ_section_title
;
 Five compounds based on [TeMo6O24]6− and [β-Mo8O26]4−
 anions synthesized by using different symmetrical and asymmetric N-donor
 ligands
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5385
_journal_page_last               5396
_journal_paper_doi               10.1039/D1CE00775K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '2(Mo8 O26), C52 H72 Cu4 N24, 2(O)'
_chemical_formula_sum            'C52 H72 Cu4 Mo16 N24 O54'
_chemical_formula_weight         3686.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.734(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.790(2)
_cell_length_b                   21.231(2)
_cell_length_c                   19.024(2)
_cell_measurement_reflns_used    5256
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.27
_cell_volume                     5118.9(11)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18863
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.452
_diffrn_reflns_theta_min         1.871
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0731 before and 0.0293 after correction.
The Ratio of minimum to maximum transmission is 0.7960.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_F_000             3544
_refine_diff_density_max         2.089
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0809
_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)+(0.0282P)²+209.4346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4310
_reflns_number_total             6432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00775k2.cif
_cod_data_source_block           2_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7243136--7243140.cif.'
_cod_original_cell_volume        5118.9(12)
_cod_database_code               7243138
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C0) \\sim Ueq, Uanis(C011) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00L) \\sim Ueq, Uanis(O00K) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1A) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(H00H)=Sof(H00J)=Sof(O00L)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(O1A)=Sof(H00A)=1-
 FVAR(1)
 Sof(O00K)=Sof(H00V)=Sof(H00F)=Sof(H00G)=Sof(C011)=Sof(H01C)=Sof(H01D)=Sof(O1)=
 FVAR(1)
4.a Riding coordinates:
 N00V(H00V)
4.b Secondary CH2 refined with riding coordinates:
 C00X(H00B,H00C), C00Y(H00D,H00E), C00Z(H00F,H00G), C00Z(H00H,H00J), C010(H01A,
 H01B), C011(H01C,H01D), C012(H01E,H01F), C0(H0A,H0B)
4.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00L(H00L), C00R(H00R), C00S(H00S), C00U(H00U)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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_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
Mo01 Mo 1.18113(9) 0.29908(6) 0.43270(5) 0.0672(4) Uani 1 1 d . . . . .
Mo02 Mo 1.07558(10) 0.27454(6) 0.57455(6) 0.0788(5) Uani 1 1 d . . . . .
Mo03 Mo 1.07621(10) 0.12468(6) 0.54608(6) 0.0769(4) Uani 1 1 d . . . . .
Mo04 Mo 1.18673(11) 0.15018(6) 0.40270(6) 0.0786(4) Uani 1 1 d . . . . .
Cu05 Cu 0.94335(12) 0.50353(7) 0.16781(6) 0.0558(4) Uani 1 1 d . . . . .
N006 N 0.8943(7) 0.4617(4) 0.5733(4) 0.0432(19) Uani 1 1 d . . . . .
O007 O 1.2458(7) 0.2333(4) 0.3817(4) 0.073(3) Uani 1 1 d . . . . .
N008 N 0.9066(7) 0.4714(4) 0.3114(4) 0.0419(18) Uani 1 1 d . . . . .
O009 O 1.1553(7) 0.3361(4) 0.5227(4) 0.069(3) Uani 1 1 d . . . . .
O00A O 1.0668(7) 0.1926(4) 0.6109(4) 0.077(3) Uani 1 1 d . . . . .
O00B O 1.1558(7) 0.2171(4) 0.4950(4) 0.069(3) Uani 1 1 d . . . . .
O00C O 1.2504(7) 0.3623(4) 0.4036(4) 0.074(3) Uani 1 1 d . . . . .
O00D O 1.0587(7) 0.3032(5) 0.3846(5) 0.081(3) Uani 1 1 d . . . . .
N00E N 0.8607(7) 0.4710(4) 0.2408(4) 0.048(2) Uani 1 1 d . . . . .
N00F N 0.7433(7) 0.4376(5) 0.3052(4) 0.051(2) Uani 1 1 d . . . . .
O00G O 1.1518(8) 0.0942(4) 0.4731(4) 0.081(3) Uani 1 1 d . . . . .
C00H C 0.8493(8) 0.4492(4) 0.4267(4) 0.037(2) Uani 1 1 d . . . . .
C00I C 0.9425(8) 0.4256(4) 0.4631(4) 0.038(2) Uani 1 1 d . . . . .
H00I H 0.991259 0.405191 0.439012 0.046 Uiso 1 1 calc R U . . .
O00K O 1.034(3) 0.3078(19) 0.6367(18) 0.040(8) Uani 0.30(5) 1 d . U P A 1
C00L C 0.9611(8) 0.4332(4) 0.5357(4) 0.040(2) Uani 1 1 d . . . . .
H00L H 1.023798 0.417506 0.559729 0.048 Uiso 1 1 calc R U . . .
O00M O 1.0677(10) 0.1610(5) 0.3547(5) 0.100(4) Uani 1 1 d . . . . .
O00N O 1.0670(8) 0.0611(5) 0.5987(5) 0.090(3) Uani 1 1 d . . . . .
O00P O 0.9584(9) 0.1320(6) 0.4977(5) 0.100(4) Uani 1 1 d . . . . .
C00Q C 0.8337(8) 0.4514(5) 0.3486(4) 0.040(2) Uani 1 1 d . . . . .
C00R C 0.7764(8) 0.4758(5) 0.4655(5) 0.048(3) Uani 1 1 d . . . . .
H00R H 0.711606 0.490171 0.443132 0.057 Uiso 1 1 calc R U . . .
C00S C 0.8022(9) 0.4805(6) 0.5382(5) 0.052(3) Uani 1 1 d . . . . .
H00S H 0.752560 0.497612 0.564229 0.062 Uiso 1 1 calc R U . . .
O00T O 1.2502(10) 0.1019(5) 0.3517(5) 0.101(4) Uani 1 1 d . . . . .
C00U C 0.7661(9) 0.4513(6) 0.2393(5) 0.060(3) Uani 1 1 d . . . . .
H00U H 0.718604 0.446842 0.198100 0.072 Uiso 1 1 calc R U . . .
N00V N 0.8574(13) 0.2057(7) 0.3679(8) 0.096(5) Uani 1 1 d . . . . .
H00V H 0.921690 0.200159 0.386806 0.115 Uiso 0.30(5) 1 d R U P A 1
N00W N 0.7097(12) 0.2994(8) 0.3172(6) 0.101(5) Uani 1 1 d . . . . .
C00X C 0.6485(9) 0.4078(7) 0.3235(6) 0.070(4) Uani 1 1 d . . . . .
H00B H 0.587889 0.433598 0.306156 0.084 Uiso 1 1 calc R U . . .
H00C H 0.652794 0.405240 0.374673 0.084 Uiso 1 1 calc R U . . .
C00Y C 0.6331(10) 0.3438(8) 0.2931(6) 0.076(4) Uani 1 1 d . . . . .
H00D H 0.565319 0.328268 0.302967 0.091 Uiso 1 1 calc R U . . .
H00E H 0.629779 0.347073 0.241965 0.091 Uiso 1 1 calc R U . . .
C00Z C 0.7172(14) 0.2787(8) 0.3881(8) 0.090(5) Uani 1 1 d . . . . .
H00F H 0.718200 0.315600 0.418167 0.108 Uiso 0.30(5) 1 calc R U P A 1
H00G H 0.653223 0.255531 0.393214 0.108 Uiso 0.30(5) 1 calc R U P A 1
H00H H 0.648035 0.281930 0.403409 0.108 Uiso 0.70(5) 1 calc R U P A 2
H00J H 0.764206 0.306705 0.417588 0.108 Uiso 0.70(5) 1 calc R U P A 2
C010 C 0.7954(17) 0.2881(9) 0.2832(9) 0.113(7) Uani 1 1 d . . . . .
H01A H 0.846768 0.321007 0.296843 0.135 Uiso 1 1 calc R U . . .
H01B H 0.773009 0.292629 0.232646 0.135 Uiso 1 1 calc R U . . .
C011 C 0.798(6) 0.243(4) 0.413(3) 0.084(19) Uani 0.30(5) 1 d . U P A 1
H01C H 0.772790 0.213951 0.446124 0.101 Uiso 0.30(5) 1 calc R U P A 1
H01D H 0.848627 0.270398 0.440517 0.101 Uiso 0.30(5) 1 calc R U P A 1
C012 C 0.8482(17) 0.2290(12) 0.2942(9) 0.134(9) Uani 1 1 d . . . . .
H01E H 0.918445 0.233075 0.280812 0.160 Uiso 1 1 calc R U . . .
H01F H 0.810425 0.198001 0.263099 0.160 Uiso 1 1 calc R U . . .
O00L O 1.070(2) 0.3232(12) 0.6528(14) 0.077(7) Uani 0.70(5) 1 d . U P A 2
C0 C 0.7568(19) 0.2114(13) 0.4004(12) 0.070(7) Uani 0.70(5) 1 d . U P A 2
H0A H 0.769943 0.202452 0.450860 0.083 Uiso 0.70(5) 1 calc R U P A 2
H0B H 0.704651 0.181768 0.378417 0.083 Uiso 0.70(5) 1 calc R U P A 2
O1 O 0.945(3) 0.2691(19) 0.5058(19) 0.038(8) Uani 0.30(5) 1 d . U P A 1
O1A O 0.968(2) 0.2859(12) 0.5264(15) 0.075(7) Uani 0.70(5) 1 d . U P A 2
O8 O 1.000000 0.5987(7) 0.250000 0.097(5) Uani 1 2 d S TU P B 1
H00A H 0.84(2) 0.168(12) 0.367(15) 0.116 Uiso 0.70(5) 1 d . 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'
Cu Cu 0.3201 1.2651 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo04 Mo01 Mo02 90.66(4) . . ?
O007 Mo01 Mo02 123.8(2) . . ?
O007 Mo01 Mo04 35.4(3) . . ?
O007 Mo01 O009 149.2(3) . . ?
O007 Mo01 O00B 77.6(3) . 7_756 ?
O007 Mo01 O00B 78.5(3) . . ?
O009 Mo01 Mo02 35.9(3) . . ?
O009 Mo01 Mo04 124.2(2) . . ?
O009 Mo01 O00B 77.7(3) . . ?
O009 Mo01 O00B 77.8(3) . 7_756 ?
O00B Mo01 Mo02 85.71(17) 7_756 . ?
O00B Mo01 Mo02 45.33(19) . . ?
O00B Mo01 Mo04 85.5(2) 7_756 . ?
O00B Mo01 Mo04 46.5(2) . . ?
O00B Mo01 O00B 75.5(4) . 7_756 ?
O00C Mo01 Mo02 132.9(3) . . ?
O00C Mo01 Mo04 132.7(3) . . ?
O00C Mo01 O007 97.3(4) . . ?
O00C Mo01 O009 97.0(4) . . ?
O00C Mo01 O00B 156.8(4) . . ?
O00C Mo01 O00B 81.4(4) . 7_756 ?
O00D Mo01 Mo02 90.0(3) . . ?
O00D Mo01 Mo04 89.8(3) . . ?
O00D Mo01 O007 101.0(4) . . ?
O00D Mo01 O009 101.4(4) . . ?
O00D Mo01 O00B 173.6(4) . 7_756 ?
O00D Mo01 O00B 98.1(4) . . ?
O00D Mo01 O00C 105.0(4) . . ?
O007 Mo02 Mo01 79.00(17) 7_756 . ?
O009 Mo02 Mo01 34.9(3) . . ?
O009 Mo02 O007 71.5(3) . 7_756 ?
O009 Mo02 O00B 73.6(3) . . ?
O00A Mo02 Mo01 120.7(2) . . ?
O00A Mo02 O007 84.6(4) . 7_756 ?
O00A Mo02 O009 147.8(3) . . ?
O00A Mo02 O00B 78.8(3) . . ?
O00A Mo02 O1 95.8(12) . . ?
O00B Mo02 Mo01 41.96(19) . . ?
O00B Mo02 O007 72.1(3) . 7_756 ?
O00K Mo02 Mo01 143.1(15) . . ?
O00K Mo02 O007 100.4(15) . 7_756 ?
O00K Mo02 O009 109.4(15) . . ?
O00K Mo02 O00A 95.7(15) . . ?
O00K Mo02 O00B 170.9(15) . . ?
O00K Mo02 O1 100.9(17) . . ?
O00L Mo02 Mo01 131.2(8) . . ?
O00L Mo02 O009 96.3(8) . . ?
O00L Mo02 O00A 102.3(7) . . ?
O00L Mo02 O00B 155.6(9) . . ?
O1 Mo02 Mo01 82.4(11) . . ?
O1 Mo02 O007 158.6(12) . 7_756 ?
O1 Mo02 O009 98.8(12) . . ?
O1 Mo02 O00B 86.9(12) . . ?
O1A Mo02 Mo01 85.5(8) . . ?
O1A Mo02 O009 94.5(8) . . ?
O1A Mo02 O00A 105.4(10) . . ?
O1A Mo02 O00B 97.6(10) . . ?
O1A Mo02 O00L 105.3(10) . . ?
O00A Mo03 O00B 73.7(3) . . ?
O00A Mo03 O00C 77.5(4) . 7_756 ?
O00C Mo03 O00B 69.2(3) 7_756 . ?
O00G Mo03 O00A 143.8(4) . . ?
O00G Mo03 O00B 73.0(3) . . ?
O00G Mo03 O00C 77.9(4) . 7_756 ?
O00N Mo03 O00A 101.8(4) . . ?
O00N Mo03 O00B 158.6(5) . . ?
O00N Mo03 O00C 89.4(4) . 7_756 ?
O00N Mo03 O00G 104.0(4) . . ?
O00P Mo03 O00A 99.0(5) . . ?
O00P Mo03 O00B 95.7(4) . . ?
O00P Mo03 O00C 164.9(4) . 7_756 ?
O00P Mo03 O00G 98.0(5) . . ?
O00P Mo03 O00N 105.7(6) . . ?
O007 Mo04 Mo01 34.7(2) . . ?
O007 Mo04 O009 71.8(3) . 7_756 ?
O007 Mo04 O00B 73.6(3) . . ?
O009 Mo04 Mo01 78.9(2) 7_756 . ?
O009 Mo04 O00B 71.7(3) 7_756 . ?
O00B Mo04 Mo01 42.05(19) . . ?
O00G Mo04 Mo01 118.7(3) . . ?
O00G Mo04 O007 146.7(4) . . ?
O00G Mo04 O009 85.1(4) . 7_756 ?
O00G Mo04 O00B 76.7(3) . . ?
O00M Mo04 Mo01 85.5(4) . . ?
O00M Mo04 O007 96.4(5) . . ?
O00M Mo04 O009 164.2(4) . 7_756 ?
O00M Mo04 O00B 95.3(4) . . ?
O00M Mo04 O00G 100.8(5) . . ?
O00M Mo04 O00T 103.9(6) . . ?
O00T Mo04 Mo01 136.2(4) . . ?
O00T Mo04 O007 101.5(4) . . ?
O00T Mo04 O009 88.9(5) . 7_756 ?
O00T Mo04 O00B 160.6(5) . . ?
O00T Mo04 O00G 101.7(4) . . ?
N006 Cu05 N008 118.8(3) 6_565 2_755 ?
N006 Cu05 N00E 129.6(4) 6_565 . ?
N00E Cu05 N008 109.1(3) . 2_755 ?
C00L N006 Cu05 120.9(7) . 6_566 ?
C00L N006 C00S 117.0(8) . . ?
C00S N006 Cu05 119.8(6) . 6_566 ?
Mo01 O007 Mo02 109.6(5) . 7_756 ?
Mo01 O007 Mo04 109.8(3) . . ?
Mo04 O007 Mo02 104.3(3) . 7_756 ?
N00E N008 Cu05 117.2(6) . 2_755 ?
C00Q N008 Cu05 136.6(6) . 2_755 ?
C00Q N008 N00E 106.2(8) . . ?
Mo01 O009 Mo02 109.1(5) . . ?
Mo01 O009 Mo04 110.5(3) . 7_756 ?
Mo02 O009 Mo04 103.9(3) . 7_756 ?
Mo02 O00A Mo03 116.6(4) . . ?
Mo01 O00B Mo01 104.5(4) . 7_756 ?
Mo01 O00B Mo02 92.7(3) . . ?
Mo01 O00B Mo03 91.9(2) 7_756 . ?
Mo01 O00B Mo03 163.5(5) . . ?
Mo01 O00B Mo04 91.4(2) . . ?
Mo02 O00B Mo01 97.5(3) . 7_756 ?
Mo02 O00B Mo03 85.3(2) . . ?
Mo02 O00B Mo04 163.3(5) . . ?
Mo04 O00B Mo01 97.1(3) . 7_756 ?
Mo04 O00B Mo03 86.2(3) . . ?
Mo01 O00C Mo03 117.5(4) . 7_756 ?
N008 N00E Cu05 118.6(7) . . ?
C00U N00E Cu05 133.8(7) . . ?
C00U N00E N008 107.4(8) . . ?
C00Q N00F C00X 128.3(8) . . ?
C00U N00F C00Q 104.1(8) . . ?
C00U N00F C00X 127.2(9) . . ?
Mo04 O00G Mo03 119.6(5) . . ?
C00I C00H C00Q 120.3(8) . . ?
C00R C00H C00I 118.4(8) . . ?
C00R C00H C00Q 121.0(8) . . ?
C00H C00I H00I 120.7 . . ?
C00L C00I C00H 118.6(8) . . ?
C00L C00I H00I 120.7 . . ?
N006 C00L C00I 123.7(9) . . ?
N006 C00L H00L 118.2 . . ?
C00I C00L H00L 118.2 . . ?
N008 C00Q N00F 110.5(7) . . ?
N008 C00Q C00H 122.9(9) . . ?
N00F C00Q C00H 126.5(8) . . ?
C00H C00R H00R 120.8 . . ?
C00S C00R C00H 118.3(9) . . ?
C00S C00R H00R 120.8 . . ?
N006 C00S C00R 123.7(9) . . ?
N006 C00S H00S 118.1 . . ?
C00R C00S H00S 118.1 . . ?
N00E C00U N00F 111.7(9) . . ?
N00E C00U H00U 124.1 . . ?
N00F C00U H00U 124.1 . . ?
C011 N00V H00V 112.0 . . ?
C011 N00V C012 113(3) . . ?
C012 N00V H00V 113.1 . . ?
C012 N00V C0 113.6(15) . . ?
C012 N00V H00A 109(10) . . ?
C0 N00V H00A 84(10) . . ?
C00Y N00W C00Z 118.8(12) . . ?
C010 N00W C00Y 122.4(13) . . ?
C010 N00W C00Z 116.3(15) . . ?
N00F C00X H00B 109.2 . . ?
N00F C00X H00C 109.2 . . ?
N00F C00X C00Y 112.2(10) . . ?
H00B C00X H00C 107.9 . . ?
C00Y C00X H00B 109.2 . . ?
C00Y C00X H00C 109.2 . . ?
N00W C00Y C00X 116.3(12) . . ?
N00W C00Y H00D 108.2 . . ?
N00W C00Y H00E 108.2 . . ?
C00X C00Y H00D 108.2 . . ?
C00X C00Y H00E 108.2 . . ?
H00D C00Y H00E 107.4 . . ?
N00W C00Z H00F 107.8 . . ?
N00W C00Z H00G 107.8 . . ?
N00W C00Z H00H 108.6 . . ?
N00W C00Z H00J 108.6 . . ?
N00W C00Z C0 114.8(15) . . ?
H00F C00Z H00G 107.1 . . ?
H00H C00Z H00J 107.5 . . ?
C011 C00Z N00W 118(3) . . ?
C011 C00Z H00F 107.8 . . ?
C011 C00Z H00G 107.8 . . ?
C0 C00Z H00H 108.6 . . ?
C0 C00Z H00J 108.6 . . ?
N00W C010 H01A 107.7 . . ?
N00W C010 H01B 107.7 . . ?
N00W C010 C012 118.6(15) . . ?
H01A C010 H01B 107.1 . . ?
C012 C010 H01A 107.7 . . ?
C012 C010 H01B 107.7 . . ?
N00V C011 H01C 106.5 . . ?
N00V C011 H01D 106.5 . . ?
C00Z C011 N00V 123(4) . . ?
C00Z C011 H01C 106.5 . . ?
C00Z C011 H01D 106.5 . . ?
H01C C011 H01D 106.5 . . ?
N00V C012 H01E 108.7 . . ?
N00V C012 H01F 108.7 . . ?
C010 C012 N00V 114.2(15) . . ?
C010 C012 H01E 108.7 . . ?
C010 C012 H01F 108.7 . . ?
H01E C012 H01F 107.6 . . ?
N00V C0 C00Z 107.3(17) . . ?
N00V C0 H0A 110.3 . . ?
N00V C0 H0B 110.3 . . ?
C00Z C0 H0A 110.3 . . ?
C00Z C0 H0B 110.3 . . ?
H0A C0 H0B 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 Mo02 3.2181(13) . ?
Mo01 Mo04 3.2150(18) . ?
Mo01 O007 1.947(8) . ?
Mo01 O009 1.951(8) . ?
Mo01 O00B 2.365(9) 7_756 ?
Mo01 O00B 2.154(8) . ?
Mo01 O00C 1.739(9) . ?
Mo01 O00D 1.706(10) . ?
Mo02 O007 2.330(9) 7_756 ?
Mo02 O009 1.999(8) . ?
Mo02 O00A 1.881(8) . ?
Mo02 O00B 2.291(7) . ?
Mo02 O00K 1.53(3) . ?
Mo02 O00L 1.82(3) . ?
Mo02 O1 1.98(4) . ?
Mo02 O1A 1.57(3) . ?
Mo03 O00A 1.912(9) . ?
Mo03 O00B 2.470(9) . ?
Mo03 O00C 2.311(10) 7_756 ?
Mo03 O00G 1.908(8) . ?
Mo03 O00N 1.693(9) . ?
Mo03 O00P 1.663(12) . ?
Mo04 O007 1.982(9) . ?
Mo04 O009 2.326(10) 7_756 ?
Mo04 O00B 2.333(8) . ?
Mo04 O00G 1.889(8) . ?
Mo04 O00M 1.682(12) . ?
Mo04 O00T 1.691(9) . ?
Cu05 N006 1.967(7) 6_565 ?
Cu05 N008 2.024(8) 2_755 ?
Cu05 N00E 1.980(8) . ?
N006 C00L 1.331(11) . ?
N006 C00S 1.334(13) . ?
N008 N00E 1.392(10) . ?
N008 C00Q 1.314(11) . ?
N00E C00U 1.277(14) . ?
N00F C00Q 1.359(13) . ?
N00F C00U 1.356(11) . ?
N00F C00X 1.451(14) . ?
C00H C00I 1.388(13) . ?
C00H C00Q 1.473(11) . ?
C00H C00R 1.385(12) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.379(12) . ?
C00L H00L 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.383(13) . ?
C00S H00S 0.9300 . ?
C00U H00U 0.9300 . ?
N00V H00V 0.8600 . ?
N00V C011 1.45(6) . ?
N00V C012 1.48(2) . ?
N00V C0 1.51(2) . ?
N00V H00A 0.8(2) . ?
N00W C00Y 1.393(19) . ?
N00W C00Z 1.409(17) . ?
N00W C010 1.37(2) . ?
C00X H00B 0.9700 . ?
C00X H00C 0.9700 . ?
C00X C00Y 1.48(2) . ?
C00Y H00D 0.9700 . ?
C00Y H00E 0.9700 . ?
C00Z H00F 0.9700 . ?
C00Z H00G 0.9700 . ?
C00Z H00H 0.9700 . ?
C00Z H00J 0.9700 . ?
C00Z C011 1.32(6) . ?
C00Z C0 1.52(3) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C012 1.43(3) . ?
C011 H01C 0.9700 . ?
C011 H01D 0.9700 . ?
C012 H01E 0.9700 . ?
C012 H01F 0.9700 . ?
C0 H0A 0.9700 . ?
C0 H0B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo01 Mo02 O00A Mo03 -21.0(7) . . . . ?
Mo01 Mo04 O00G Mo03 18.1(8) . . . . ?
Mo02 Mo01 O00C Mo03 76.2(4) . . . 7_756 ?
Mo04 Mo01 O00C Mo03 -75.3(5) . . . 7_756 ?
Cu05 N006 C00L C00I -158.8(8) 6_566 . . . ?
Cu05 N006 C00S C00R 158.2(9) 6_566 . . . ?
Cu05 N008 N00E Cu05 -1.7(10) 2_755 . . . ?
Cu05 N008 N00E C00U -177.9(8) 2_755 . . . ?
Cu05 N008 C00Q N00F 177.7(8) 2_755 . . . ?
Cu05 N008 C00Q C00H 1.5(16) 2_755 . . . ?
Cu05 N00E C00U N00F -175.7(8) . . . . ?
O007 Mo01 O00C Mo03 -75.9(5) . . . 7_756 ?
O007 Mo02 O00A Mo03 -94.8(5) 7_756 . . . ?
O007 Mo04 O00G Mo03 47.1(10) . . . . ?
N008 N00E C00U N00F -0.3(14) . . . . ?
O009 Mo01 O00C Mo03 76.8(4) . . . 7_756 ?
O009 Mo02 O00A Mo03 -53.2(11) . . . . ?
O009 Mo04 O00G Mo03 92.6(6) 7_756 . . . ?
O00B Mo01 O00C Mo03 1.7(11) . . . 7_756 ?
O00B Mo01 O00C Mo03 0.3(4) 7_756 . . 7_756 ?
O00B Mo02 O00A Mo03 -22.0(5) . . . . ?
O00B Mo04 O00G Mo03 20.2(6) . . . . ?
O00D Mo01 O00C Mo03 -179.4(4) . . . 7_756 ?
N00E N008 C00Q N00F 0.4(11) . . . . ?
N00E N008 C00Q C00H -175.7(9) . . . . ?
N00F C00X C00Y N00W 63.8(14) . . . . ?
C00H C00I C00L N006 0.3(15) . . . . ?
C00H C00R C00S N006 1.2(18) . . . . ?
C00I C00H C00Q N008 -45.0(14) . . . . ?
C00I C00H C00Q N00F 139.5(11) . . . . ?
C00I C00H C00R C00S 3.2(16) . . . . ?
O00K Mo02 O00A Mo03 165.3(15) . . . . ?
C00L N006 C00S C00R -4.7(17) . . . . ?
O00M Mo04 O00G Mo03 -72.7(7) . . . . ?
C00Q N008 N00E Cu05 176.1(7) . . . . ?
C00Q N008 N00E C00U -0.1(12) . . . . ?
C00Q N00F C00U N00E 0.6(14) . . . . ?
C00Q N00F C00X C00Y -110.8(13) . . . . ?
C00Q C00H C00I C00L 170.1(9) . . . . ?
C00Q C00H C00R C00S -170.8(10) . . . . ?
C00R C00H C00I C00L -3.9(15) . . . . ?
C00R C00H C00Q N008 128.9(11) . . . . ?
C00R C00H C00Q N00F -46.6(16) . . . . ?
C00S N006 C00L C00I 3.9(15) . . . . ?
O00T Mo04 O00G Mo03 -179.5(7) . . . . ?
C00U N00F C00Q N008 -0.6(12) . . . . ?
C00U N00F C00Q C00H 175.3(10) . . . . ?
C00U N00F C00X C00Y 60.8(17) . . . . ?
N00W C00Z C011 N00V -23(9) . . . . ?
N00W C00Z C0 N00V 51(3) . . . . ?
N00W C010 C012 N00V -39(3) . . . . ?
C00X N00F C00Q N008 172.5(12) . . . . ?
C00X N00F C00Q C00H -11.6(18) . . . . ?
C00X N00F C00U N00E -172.6(12) . . . . ?
C00Y N00W C00Z C011 -171(5) . . . . ?
C00Y N00W C00Z C0 150.0(18) . . . . ?
C00Y N00W C010 C012 -157.7(19) . . . . ?
C00Z N00W C00Y C00X 68.5(19) . . . . ?
C00Z N00W C010 C012 41(3) . . . . ?
C010 N00W C00Y C00X -92.8(19) . . . . ?
C010 N00W C00Z C011 -9(5) . . . . ?
C010 N00W C00Z C0 -48(3) . . . . ?
C011 N00V C012 C010 8(5) . . . . ?
C012 N00V C011 C00Z 23(8) . . . . ?
C012 N00V C0 C00Z -50(3) . . . . ?
O00L Mo02 O00A Mo03 -177.1(10) . . . . ?
C0 N00V C012 C010 45(3) . . . . ?
O1 Mo02 O00A Mo03 63.7(13) . . . . ?
O1A Mo02 O00A Mo03 72.9(11) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.063 0.250 105.0 24.4 ?
2 0.000 -0.063 0.750 105.0 24.4 ?
3 0.000 0.357 0.250 11.6 0.2 ?
4 0.000 0.643 0.750 11.6 0.2 ?
5 0.500 0.437 0.750 105.0 24.4 ?
6 0.500 0.563 0.250 105.0 24.4 ?
7 0.500 0.143 0.750 11.6 0.2 ?
8 0.500 0.857 0.250 11.6 0.2 ?
