#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:56:46 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558405.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_1558405
loop_
_publ_author_name
'Falaise, Clément'
'Ivanov, Anton A.'
'Molard, Yann'
'Amela Cortes, Maria'
'Shestopalov, Michael A.'
'Haouas, Mohamed'
'Cadot, Emmanuel'
'Cordier, Stéphane'
_publ_section_title
;
 From supramolecular to solid state chemistry: crystal engineering of
 luminescent materials by trapping molecular clusters in an
 aluminium-based host matrix
;
_journal_issue                   9
_journal_name_full               'Materials Horizons'
_journal_page_first              2399
_journal_page_last               2406
_journal_paper_doi               10.1039/D0MH00637H
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety
'Br8 Cl6 Mo6, Al13 O40, 4(Cl), 2(C48 H56 O40)'
_chemical_formula_sum            'C96 H112 Al13 Br8 Cl10 Mo6 O120'
_chemical_formula_weight         5106.01
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-02 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.805(2)
_cell_length_b                   19.805
_cell_length_c                   57.843(7)
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.40
_cell_volume                     19649(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'bruker D8 Advance'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            190540
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.949
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             7557
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.825
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.26(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         15048
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0920
_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)+(0.1640P)²+134.1367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2923
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10066
_reflns_number_total             15048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0mh00637h2.cif
_cod_data_source_block           job_sq
_cod_depositor_comments
;Adding full bibliography for 1558402--1558407.cif.

 Adding full bibliography for 1558402--1558407.cif.
;
_cod_original_cell_volume        19649(5)
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_database_code               1558405
_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.
;
_shelx_estimated_absorpt_t_max   0.782
_shelx_estimated_absorpt_t_min   0.724
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.74(2)
 0.26(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O16A-C17A
 1.45 with sigma of 0.004
 C24A-C17A
 1.45 with sigma of 0.004
 C2A-C3A
 1.45 with sigma of 0.004
 C4A-C3A
 1.45 with sigma of 0.004
 C24A-O16A
 2.4 with sigma of 0.004
4. Uiso/Uaniso restraints and constraints
Uanis(O16A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C5A) = Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C6A) = Uanis(C7A) =
Uanis(C4A) = Uanis(C8A) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A) = Uanis(C12A)
= Uanis(C13A) = Uanis(C14A) = Uanis(C18A) = Uanis(C20A) = Uanis(C19A) =
Uanis(C15A) = Uanis(C16A) = Uanis(C21A) = Uanis(C22A) = Uanis(C23A) =
Uanis(C24A) = Uanis(C17A)
Uanis(O16A) = Uanis(O17A) = Uanis(O13A) = Uanis(O10A) = Uanis(O5A) = Uanis(O2A)
= Uanis(O1A) = Uanis(O3A) = Uanis(O4A) = Uanis(O6A) = Uanis(O7A) = Uanis(O8A) =
Uanis(O11A) = Uanis(O14A) = Uanis(O15A) = Uanis(O18A) = Uanis(O19A) =
Uanis(O20A) = Uanis(O12A) = Uanis(O9A)
5.a Ternary CH refined with riding coordinates:
 C15A(H15A), C19A(H19A), C22A(H22A), C16A(H16A), C5A(H5A), C2A(H2A),
 C24A(H24A), C12A(H12A), C9A(H9A), C6A(H6A), C11A(H11A), C4A(H4A), C1A(H1A),
 C23A(H23A), C14A(H14A), C21A(H21A), C8A(H8A), C10A(H10A), C3A(H3A), C18A(H18A)
5.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C13A(H13A,H13B), C20A(H20A,H20B), C17A(H17A,H17B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'
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
Mo1 Mo 0.44553(6) -0.10894(12) 0.000000 0.0420(4) Uani 1 2 d S T P . .
Mo2 Mo 0.43432(8) 0.00015(10) 0.02273(2) 0.0479(4) Uani 1 1 d . . . . .
Br1 Br 0.31499(10) -0.10798(14) -0.00021(3) 0.0697(6) Uani 1 1 d . . . . .
Br2 Br 0.44566(10) -0.10855(12) 0.04508(2) 0.0534(4) Uani 1 1 d . . . . .
Al1 Al 0.1778(3) 0.0383(4) 0.14879(7) 0.0543(14) Uani 1 1 d . . . . .
Cl2 Cl 0.3721(2) -0.2558(5) 0.000000 0.107(3) Uani 1 2 d S T P . .
Al2 Al 0.0582(3) -0.1281(4) 0.14940(7) 0.0556(14) Uani 1 1 d . . . . .
Cl3 Cl 0.1923(4) 0.2454(4) 0.11255(10) 0.0932(18) Uani 1 1 d . . . . .
Al4 Al 0.0589(2) -0.0224(3) 0.11404(6) 0.0514(14) Uani 1 1 d . . . . .
Cl1 Cl 0.3482(3) -0.0010(4) 0.05265(6) 0.0648(13) Uani 1 1 d . . . . .
Al3 Al 0.000000 0.000000 0.166667 0.044(2) Uani 1 4 d S T P . .
O2 O 0.2908(7) 0.0900(11) 0.14386(19) 0.081(5) Uani 1 1 d . . . . .
O14A O 0.5070(9) 0.0801(10) 0.1269(2) 0.0772(10) Uani 1 1 d . . . . .
O6A O 0.8222(9) 0.1961(10) 0.0672(2) 0.0772(10) Uani 1 1 d . . . . .
O9 O 0.0633(6) -0.0306(8) 0.07945(18) 0.054(3) Uani 1 1 d . . . . .
O10 O 0.0614(4) -0.0247(6) 0.14834(13) 0.034(2) Uani 1 1 d . U . . .
O12A O 0.5796(9) 0.2840(10) 0.1119(2) 0.0772(10) Uani 1 1 d . . . . .
O20A O 0.4048(9) 0.1912(10) 0.0764(2) 0.0772(10) Uani 1 1 d . . . . .
O7 O 0.0724(9) -0.2207(9) 0.1457(3) 0.096(6) Uani 1 1 d . . . . .
O6 O -0.0483(6) -0.0672(7) 0.11146(16) 0.058(3) Uani 1 1 d . . . . .
O1A O 0.8883(9) 0.1987(10) -0.0069(2) 0.0772(10) Uani 1 1 d . . . . .
O18A O 0.2570(9) 0.0805(10) 0.0814(2) 0.0772(10) Uani 1 1 d . . . . .
O7A O 0.7843(9) 0.0817(10) 0.0998(2) 0.0772(10) Uani 1 1 d . . . . .
O11A O 0.6233(8) 0.1961(10) 0.1015(2) 0.0772(10) Uani 1 1 d . . . . .
C15A C 0.5113(12) 0.1479(14) 0.1232(3) 0.0708(11) Uani 1 1 d . . . . .
H15A H 0.488797 0.157878 0.137367 0.085 Uiso 1 1 calc R . . . .
O8 O 0.0580(6) -0.1167(7) 0.11768(15) 0.049(2) Uani 1 1 d . U . . .
O3 O 0.1620(6) 0.0380(7) 0.11832(14) 0.046(2) Uani 1 1 d . U . . .
O3A O 0.9196(9) 0.0923(10) 0.0115(2) 0.0772(10) Uani 1 1 d . . . . .
O15A O 0.3689(9) 0.0692(10) 0.1069(2) 0.0772(10) Uani 1 1 d . . . . .
O4A O 0.8447(9) 0.0715(10) 0.0557(2) 0.0772(10) Uani 1 1 d . . . . .
O9A O 0.8348(9) 0.2847(10) 0.0969(2) 0.0772(10) Uani 1 1 d . . . . .
O19A O 0.2031(9) 0.0716(10) 0.0341(2) 0.0772(10) Uani 1 1 d . . . . .
O17A O 0.3725(9) 0.2900(10) 0.0640(2) 0.0772(10) Uani 1 1 d . . . . .
O4 O 0.1655(7) -0.0621(10) 0.14915(18) 0.068(4) Uani 1 1 d . . . . .
O2A O 0.9694(8) 0.2838(10) 0.0222(2) 0.0772(10) Uani 1 1 d . . . . .
C19A C 0.4582(12) 0.2093(14) 0.0968(3) 0.0708(11) Uani 1 1 d . . . . .
H19A H 0.434158 0.223241 0.109785 0.085 Uiso 1 1 calc R . . . .
C22A C 0.2754(12) 0.1477(14) 0.0684(3) 0.0708(11) Uani 1 1 d . . . . .
H22A H 0.236641 0.164310 0.072303 0.085 Uiso 1 1 calc R . . . .
O8A O 0.6414(9) 0.0709(10) 0.1163(2) 0.0772(10) Uani 1 1 d . . . . .
C16A C 0.4456(12) 0.1308(14) 0.1021(3) 0.0708(11) Uani 1 1 d . . . . .
H16A H 0.463660 0.114229 0.088195 0.085 Uiso 1 1 calc R . . . .
C5A C 0.8849(12) 0.2076(14) 0.0536(3) 0.0708(11) Uani 1 1 d . . . . .
H5A H 0.931732 0.223029 0.063486 0.085 Uiso 1 1 calc R . . . .
C2A C 0.9588(12) 0.2187(11) 0.0107(3) 0.0708(11) Uani 1 1 d D . . . .
H2A H 1.007074 0.228792 0.002286 0.085 Uiso 1 1 calc R . . . .
C24A C 0.3764(10) 0.2730(8) 0.0401(3) 0.0708(11) Uani 1 1 d D . . . .
H24A H 0.420136 0.262294 0.037505 0.085 Uiso 1 1 calc R . . . .
O5A O 0.9972(9) 0.3756(10) 0.0635(2) 0.0772(10) Uani 1 1 d . . . . .
C12A C 0.7627(12) 0.2824(14) 0.0921(3) 0.0708(11) Uani 1 1 d . . . . .
H12A H 0.751402 0.273459 0.075128 0.085 Uiso 1 1 calc R . . . .
C9A C 0.7778(12) 0.1360(14) 0.1046(3) 0.0708(11) Uani 1 1 d . . . . .
H9A H 0.793029 0.146144 0.121309 0.085 Uiso 1 1 calc R . . . .
C6A C 0.8988(12) 0.2795(14) 0.0375(3) 0.0708(11) Uani 1 1 d . . . . .
H6A H 0.852231 0.270970 0.028406 0.085 Uiso 1 1 calc R . . . .
C11A C 0.6970(12) 0.2065(14) 0.1064(3) 0.0708(11) Uani 1 1 d . . . . .
H11A H 0.706870 0.219855 0.123236 0.085 Uiso 1 1 calc R . . . .
O5 O 0.0474(5) -0.1369(7) 0.18172(15) 0.041(2) Uani 1 1 d . . . . .
C4A C 0.8635(10) 0.1314(14) 0.0404(3) 0.0708(11) Uani 1 1 d D . . . .
H4A H 0.817286 0.117472 0.030355 0.085 Uiso 1 1 calc R . . . .
O1 O 0.1850(6) 0.1306(6) 0.15198(14) 0.044(2) Uani 1 1 d . . . . .
C1A C 0.9048(13) 0.2137(14) -0.0320(3) 0.0708(11) Uani 1 1 d . . . . .
H1A H 0.961040 0.229858 -0.034053 0.085 Uiso 1 1 calc R . . . .
C23A C 0.2817(12) 0.1466(14) 0.0425(3) 0.0708(11) Uani 1 1 d . . . . .
H23A H 0.322708 0.132103 0.039854 0.085 Uiso 1 1 calc R . . . .
C14A C 0.5885(12) 0.2252(14) 0.1188(3) 0.0708(11) Uani 1 1 d . . . . .
H14A H 0.620837 0.240550 0.133189 0.085 Uiso 1 1 calc R . . . .
C21A C 0.3487(12) 0.2051(14) 0.0764(3) 0.0708(11) Uani 1 1 d . . . . .
H21A H 0.340399 0.212174 0.093103 0.085 Uiso 1 1 calc R . . . .
C8A C 0.8356(12) 0.2126(14) 0.0922(3) 0.0708(11) Uani 1 1 d . . . . .
H8A H 0.889389 0.222771 0.095641 0.085 Uiso 1 1 calc R . . . .
C7A C 0.9425(12) 0.3555(14) 0.0482(3) 0.0708(11) Uani 1 1 d . . . . .
H7AA H 0.965966 0.393293 0.035381 0.085 Uiso 1 1 calc R . . . .
H7AB H 0.903217 0.365964 0.055421 0.085 Uiso 1 1 calc R . . . .
C10A C 0.6949(12) 0.1335(14) 0.1033(3) 0.0708(11) Uani 1 1 d . . . . .
H10A H 0.677368 0.118480 0.086970 0.085 Uiso 1 1 calc R . . . .
C3A C 0.9306(10) 0.1516(11) 0.0258(3) 0.0708(11) Uani 1 1 d D . . . .
H3A H 0.974734 0.161618 0.036310 0.085 Uiso 1 1 calc R . . . .
C13A C 0.7781(12) 0.3607(14) 0.0981(3) 0.0708(11) Uani 1 1 d . . . . .
H13A H 0.726824 0.357407 0.099853 0.085 Uiso 1 1 calc R . . . .
H13B H 0.802702 0.372866 0.113597 0.085 Uiso 1 1 calc R . . . .
C18A C 0.5455(12) 0.2795(14) 0.0945(3) 0.0708(11) Uani 1 1 d . . . . .
H18A H 0.570168 0.262963 0.082334 0.085 Uiso 1 1 calc R . . . .
O13A O 0.5245(8) 0.3791(10) 0.1034(2) 0.0772(10) Uani 1 1 d . . . . .
C20A C 0.5404(12) 0.3419(14) 0.0847(3) 0.0708(11) Uani 1 1 d . . . . .
H20A H 0.498056 0.322468 0.073129 0.085 Uiso 1 1 calc R . . . .
H20B H 0.590097 0.378935 0.077075 0.085 Uiso 1 1 calc R . . . .
C17A C 0.3959(8) 0.3486(8) 0.0308(3) 0.0708(11) Uani 1 1 d D . . . .
H17A H 0.398647 0.347042 0.013719 0.085 Uiso 1 1 calc R . . . .
H17B H 0.354217 0.360208 0.034830 0.085 Uiso 1 1 calc R . . . .
O10A O 0.8203(8) 0.4205(10) 0.0850(2) 0.0772(10) Uani 1 1 d . . . . .
O16A O 0.4696(7) 0.4101(8) 0.0396(2) 0.0772(10) Uani 1 1 d D U . . .
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
Mo2 Mo1 Mo2 59.99(6) 4_655 11_655 ?
Mo2 Mo1 Mo2 60.00(6) 8 . ?
Mo2 Mo1 Mo2 89.52(9) 8 4_655 ?
Mo2 Mo1 Mo2 59.36(6) 8 11_655 ?
Mo2 Mo1 Mo2 59.37(6) 4_655 . ?
Mo2 Mo1 Mo2 89.37(9) . 11_655 ?
Br1 Mo1 Mo2 119.21(8) 11_655 . ?
Br1 Mo1 Mo2 59.84(6) 11_655 4_655 ?
Br1 Mo1 Mo2 119.21(8) . 11_655 ?
Br1 Mo1 Mo2 59.84(6) . 8 ?
Br1 Mo1 Mo2 60.20(6) . . ?
Br1 Mo1 Mo2 119.56(8) . 4_655 ?
Br1 Mo1 Mo2 119.56(8) 11_655 8 ?
Br1 Mo1 Mo2 60.20(6) 11_655 11_655 ?
Br1 Mo1 Br1 179.27(15) . 11_655 ?
Br1 Mo1 Br2 89.76(5) 11_655 . ?
Br1 Mo1 Br2 89.76(5) . 11_655 ?
Br1 Mo1 Br2 90.24(5) . . ?
Br1 Mo1 Br2 90.24(5) 11_655 11_655 ?
Br2 Mo1 Mo2 119.87(7) 11_655 . ?
Br2 Mo1 Mo2 119.87(7) . 11_655 ?
Br2 Mo1 Mo2 119.88(7) 11_655 4_655 ?
Br2 Mo1 Mo2 59.88(5) 11_655 8 ?
Br2 Mo1 Mo2 59.87(5) . 4_655 ?
Br2 Mo1 Mo2 59.89(5) 11_655 11_655 ?
Br2 Mo1 Mo2 119.88(7) . 8 ?
Br2 Mo1 Mo2 59.88(5) . . ?
Br2 Mo1 Br2 179.70(15) . 11_655 ?
Cl2 Mo1 Mo2 135.24(5) . 8 ?
Cl2 Mo1 Mo2 135.31(4) . . ?
Cl2 Mo1 Mo2 135.32(4) . 11_655 ?
Cl2 Mo1 Mo2 135.24(4) . 4_655 ?
Cl2 Mo1 Br1 90.36(7) . . ?
Cl2 Mo1 Br1 90.36(7) . 11_655 ?
Cl2 Mo1 Br2 90.15(6) . 11_655 ?
Cl2 Mo1 Br2 90.15(6) . . ?
Mo1 Mo2 Mo1 90.55(7) 4_655 . ?
Mo1 Mo2 Mo2 60.07(5) 4_655 8 ?
Mo2 Mo2 Mo1 59.93(5) 8 . ?
Mo2 Mo2 Mo1 60.38(6) 4_655 4_655 ?
Mo2 Mo2 Mo1 60.25(5) 4_655 . ?
Mo2 Mo2 Mo2 89.995(1) 4_655 8 ?
Mo2 Mo2 Br1 119.83(9) 4_655 8 ?
Mo2 Mo2 Br1 119.45(9) 4_655 . ?
Mo2 Mo2 Br2 60.07(6) 4_655 . ?
Mo2 Mo2 Br2 60.17(6) 4_655 4_655 ?
Br1 Mo2 Mo1 120.03(6) 8 . ?
Br1 Mo2 Mo1 119.56(6) . 4_655 ?
Br1 Mo2 Mo1 59.21(6) . . ?
Br1 Mo2 Mo1 59.45(6) 8 4_655 ?
Br1 Mo2 Mo2 60.09(6) 8 8 ?
Br1 Mo2 Mo2 59.50(6) . 8 ?
Br1 Mo2 Br1 90.26(10) 8 . ?
Br1 Mo2 Br2 89.41(8) 8 4_655 ?
Br1 Mo2 Br2 179.62(7) 8 . ?
Br2 Mo2 Mo1 120.46(6) . 4_655 ?
Br2 Mo2 Mo1 59.60(5) . . ?
Br2 Mo2 Mo1 59.67(5) 4_655 4_655 ?
Br2 Mo2 Mo1 120.41(6) 4_655 . ?
Br2 Mo2 Mo2 119.74(8) 4_655 8 ?
Br2 Mo2 Mo2 119.53(9) . 8 ?
Br2 Mo2 Br1 89.49(8) . . ?
Br2 Mo2 Br1 179.22(8) 4_655 . ?
Br2 Mo2 Br2 90.84(8) 4_655 . ?
Cl1 Mo2 Mo1 135.22(16) . 4_655 ?
Cl1 Mo2 Mo1 134.23(16) . . ?
Cl1 Mo2 Mo2 135.61(9) . 8 ?
Cl1 Mo2 Mo2 134.38(9) . 4_655 ?
Cl1 Mo2 Br1 90.64(13) . . ?
Cl1 Mo2 Br1 90.92(14) . 8 ?
Cl1 Mo2 Br2 90.07(13) . 4_655 ?
Cl1 Mo2 Br2 89.37(13) . . ?
Mo1 Br1 Mo2 60.71(6) . 8 ?
Mo1 Br1 Mo2 60.60(6) . . ?
Mo2 Br1 Mo2 60.41(6) 8 . ?
Mo1 Br2 Mo2 60.52(6) . . ?
Mo1 Br2 Mo2 60.46(6) . 4_655 ?
Mo2 Br2 Mo2 59.77(6) 4_655 . ?
Al1 Al1 Al2 119.37(17) 12 . ?
Al4 Al1 Al1 120.7(2) . 12 ?
Al4 Al1 Al2 60.39(18) . . ?
O2 Al1 Al1 97.9(5) . 12 ?
O2 Al1 Al2 130.9(6) . . ?
O2 Al1 Al4 127.0(4) . . ?
O2 Al1 O10 169.4(6) . . ?
O10 Al1 Al1 92.4(3) . 12 ?
O10 Al1 Al2 43.1(3) . . ?
O10 Al1 Al4 43.9(2) . . ?
O3 Al1 Al1 130.4(5) . 12 ?
O3 Al1 Al2 88.1(4) . . ?
O3 Al1 Al4 37.0(4) . . ?
O3 Al1 O2 90.6(5) . . ?
O3 Al1 O10 80.8(4) . . ?
O3 Al1 O4 94.5(5) . . ?
O3 Al1 O1 166.7(6) . 12 ?
O4 Al1 Al1 133.1(4) . 12 ?
O4 Al1 Al2 37.7(4) . . ?
O4 Al1 Al4 85.4(4) . . ?
O4 Al1 O2 93.7(7) . . ?
O4 Al1 O10 80.9(5) . . ?
O4 Al1 O1 97.2(5) . 12 ?
O1 Al1 Al1 40.1(3) . 12 ?
O1 Al1 Al1 36.8(4) 12 12 ?
O1 Al1 Al2 97.3(4) 12 . ?
O1 Al1 Al2 139.4(4) . . ?
O1 Al1 Al4 137.9(4) 12 . ?
O1 Al1 Al4 97.6(4) . . ?
O1 Al1 O2 94.9(5) 12 . ?
O1 Al1 O2 89.7(7) . . ?
O1 Al1 O10 96.8(5) . . ?
O1 Al1 O10 94.8(4) 12 . ?
O1 Al1 O3 91.7(5) . . ?
O1 Al1 O4 173.0(5) . . ?
O1 Al1 O1 76.3(5) . 12 ?
Al2 Al2 Al1 120.06(17) 9 . ?
Al2 Al2 Al4 119.88(18) 9 . ?
Al4 Al2 Al1 58.43(17) . . ?
O10 Al2 Al1 42.6(3) . . ?
O10 Al2 Al2 92.4(2) . 9 ?
O10 Al2 Al4 42.7(3) . . ?
O7 Al2 Al1 128.4(5) . . ?
O7 Al2 Al2 99.3(5) . 9 ?
O7 Al2 Al4 129.0(5) . . ?
O7 Al2 O10 168.3(6) . . ?
O8 Al2 Al1 84.3(4) . . ?
O8 Al2 Al2 134.5(4) . 9 ?
O8 Al2 Al4 38.5(4) . . ?
O8 Al2 O10 81.2(5) . . ?
O8 Al2 O7 90.9(6) . . ?
O8 Al2 O4 88.7(5) . . ?
O8 Al2 O5 172.4(5) . . ?
O4 Al2 Al1 38.3(5) . . ?
O4 Al2 Al2 134.9(4) . 9 ?
O4 Al2 Al4 84.1(5) . . ?
O4 Al2 O10 80.9(6) . . ?
O4 Al2 O7 90.4(7) . . ?
O4 Al2 O5 96.3(5) . . ?
O5 Al2 Al1 136.2(5) 9 . ?
O5 Al2 Al1 96.1(4) . . ?
O5 Al2 Al2 41.0(3) 9 9 ?
O5 Al2 Al2 39.4(3) . 9 ?
O5 Al2 Al4 136.2(4) . . ?
O5 Al2 Al4 94.6(4) 9 . ?
O5 Al2 O10 93.9(5) . . ?
O5 Al2 O10 93.8(5) 9 . ?
O5 Al2 O7 95.3(6) 9 . ?
O5 Al2 O7 94.8(6) . . ?
O5 Al2 O8 94.2(5) 9 . ?
O5 Al2 O4 173.5(6) 9 . ?
O5 Al2 O5 80.2(5) 9 . ?
Al1 Al4 Al2 61.18(18) . . ?
Al1 Al4 Al4 119.5(2) . 4 ?
Al4 Al4 Al2 120.41(17) 4 . ?
O9 Al4 Al1 132.2(4) . . ?
O9 Al4 Al2 128.5(4) . . ?
O9 Al4 Al4 95.7(3) . 4 ?
O10 Al4 Al1 44.2(2) . . ?
O10 Al4 Al2 43.6(3) . . ?
O10 Al4 Al4 92.3(3) . 4 ?
O10 Al4 O9 171.4(5) . . ?
O6 Al4 Al1 139.7(4) . . ?
O6 Al4 Al1 96.6(4) 4 . ?
O6 Al4 Al2 139.8(4) 4 . ?
O6 Al4 Al2 96.9(4) . . ?
O6 Al4 Al4 39.2(4) 4 4 ?
O6 Al4 Al4 40.3(4) . 4 ?
O6 Al4 O9 88.1(4) . . ?
O6 Al4 O9 91.5(5) 4 . ?
O6 Al4 O10 96.1(4) . . ?
O6 Al4 O10 96.6(5) 4 . ?
O6 Al4 O6 78.7(6) . 4 ?
O6 Al4 O8 95.4(6) . . ?
O8 Al4 Al1 86.3(3) . . ?
O8 Al4 Al2 38.0(3) . . ?
O8 Al4 Al4 134.6(4) . 4 ?
O8 Al4 O9 90.6(5) . . ?
O8 Al4 O10 81.6(4) . . ?
O8 Al4 O6 173.7(5) . 4 ?
O3 Al4 Al1 36.9(3) . . ?
O3 Al4 Al2 88.7(4) . . ?
O3 Al4 Al4 128.4(5) . 4 ?
O3 Al4 O9 96.4(4) . . ?
O3 Al4 O10 81.0(4) . . ?
O3 Al4 O6 90.5(6) . 4 ?
O3 Al4 O6 168.4(6) . . ?
O3 Al4 O8 95.2(5) . . ?
O10 Al3 O10 107.5(6) 9 . ?
O10 Al3 O10 110.2(5) 4 . ?
O10 Al3 O10 110.2(5) 12 9 ?
O10 Al3 O10 107.5(6) 12 4 ?
O10 Al3 O10 110.7(5) 9 4 ?
O10 Al3 O10 110.7(5) 12 . ?
C5A O6A C8A 118.2(15) . . ?
Al1 O10 Al2 94.3(4) . . ?
Al4 O10 Al1 91.9(3) . . ?
Al4 O10 Al2 93.7(4) . . ?
Al3 O10 Al1 122.1(5) . . ?
Al3 O10 Al2 123.9(4) . . ?
Al3 O10 Al4 122.6(5) . . ?
C18A O12A C14A 121(2) . . ?
C21A O20A C19A 122.2(15) . . ?
Al4 O6 Al4 100.5(5) . 4 ?
C1A O1A C2A 119.5(14) . . ?
C11A O11A C14A 117.2(14) . . ?
O14A C15A C16A 105.3(17) . . ?
O14A C15A C14A 124.1(19) . . ?
C14A C15A C16A 111.1(17) . . ?
Al2 O8 Al4 103.5(5) . . ?
Al1 O3 Al4 106.1(5) . . ?
C12A O9A C8A 115.3(17) . . ?
C24A O17A C21A 101.5(13) . . ?
Al2 O4 Al1 104.0(7) . . ?
C2A O2A C6A 119.5(16) . . ?
O20A C19A C18A 118.0(16) . . ?
C16A C19A O20A 100.6(17) . . ?
C16A C19A C18A 118.3(19) . . ?
O18A C22A C23A 120.1(19) . . ?
C21A C22A O18A 105.2(17) . . ?
C21A C22A C23A 106.4(17) . . ?
O15A C16A C15A 114.6(15) . . ?
O15A C16A C19A 119.4(18) . . ?
C19A C16A C15A 103.3(17) . . ?
O6A C5A C6A 102.5(17) . . ?
O6A C5A C4A 109.3(17) . . ?
C4A C5A C6A 115.0(15) . . ?
O2A C2A O1A 104.2(15) . . ?
O2A C2A C3A 112.2(16) . . ?
C3A C2A O1A 105.4(16) . . ?
O17A C24A C17A 97.7(13) . . ?
C1A C24A O17A 113.2(15) 11_655 . ?
C1A C24A C17A 113.9(15) 11_655 . ?
O9A C12A C11A 104.6(17) . . ?
O9A C12A C13A 104.0(18) . . ?
C13A C12A C11A 119.8(16) . . ?
O7A C9A C8A 114.8(18) . . ?
O7A C9A C10A 122(2) . . ?
C8A C9A C10A 104.5(18) . . ?
C5A C6A O2A 97.1(15) . . ?
C7A C6A O2A 97.4(15) . . ?
C7A C6A C5A 115.0(16) . . ?
O11A C11A C12A 108.9(17) . . ?
O11A C11A C10A 108.8(19) . . ?
C10A C11A C12A 117.9(17) . . ?
Al2 O5 Al2 99.6(5) 9 . ?
O4A C4A C5A 110.5(15) . . ?
O4A C4A C3A 115.4(17) . . ?
C3A C4A C5A 104.5(17) . . ?
Al1 O1 Al1 103.1(5) . 12 ?
C24A C1A O1A 113.9(17) 11_655 . ?
C23A C1A O1A 106.9(18) 11_655 . ?
C23A C1A C24A 116.6(19) 11_655 11_655 ?
C22A C23A O19A 105.4(15) . . ?
C1A C23A O19A 121.3(18) 11_655 . ?
C1A C23A C22A 116(2) 11_655 . ?
O12A C14A O11A 115.5(16) . . ?
O12A C14A C15A 114.7(18) . . ?
O11A C14A C15A 98.4(17) . . ?
O20A C21A O17A 112.4(17) . . ?
O20A C21A C22A 119(2) . . ?
C22A C21A O17A 109.3(17) . . ?
O6A C8A C9A 106.0(17) . . ?
O9A C8A O6A 108.2(16) . . ?
O9A C8A C9A 120.3(17) . . ?
O5A C7A C6A 126(2) . . ?
O8A C10A C9A 108.2(17) . . ?
O8A C10A C11A 117.3(17) . . ?
C11A C10A C9A 116.4(19) . . ?
O3A C3A C2A 104.3(15) . . ?
O3A C3A C4A 112.7(17) . . ?
C2A C3A C4A 118.9(17) . . ?
O10A C13A C12A 121.6(17) . . ?
O12A C18A C19A 108.7(18) . . ?
O12A C18A C20A 124(2) . . ?
C20A C18A C19A 106.1(18) . . ?
C18A C20A O13A 106.4(16) . . ?
O16A C17A C24A 112.0(6) . . ?
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
Mo1 Mo2 2.628(2) 8 ?
Mo1 Mo2 2.632(2) 11_655 ?
Mo1 Mo2 2.632(2) . ?
Mo1 Mo2 2.628(2) 4_655 ?
Mo1 Br1 2.5949(18) . ?
Mo1 Br1 2.5950(18) 11_655 ?
Mo1 Br2 2.6074(14) . ?
Mo1 Br2 2.6075(14) 11_655 ?
Mo1 Cl2 2.519(8) . ?
Mo2 Mo2 2.630(2) 8 ?
Mo2 Mo2 2.605(2) 4_655 ?
Mo2 Br1 2.605(2) 8 ?
Mo2 Br1 2.621(2) . ?
Mo2 Br2 2.613(2) 4_655 ?
Mo2 Br2 2.615(2) . ?
Mo2 Cl1 2.421(4) . ?
Al1 Al1 2.879(11) 12 ?
Al1 Al2 2.944(9) . ?
Al1 Al4 2.863(6) . ?
Al1 O2 1.962(13) . ?
Al1 O10 1.998(9) . ?
Al1 O3 1.789(9) . ?
Al1 O4 1.880(18) . ?
Al1 O1 1.904(9) 12 ?
Al1 O1 1.770(13) . ?
Al2 Al2 2.823(9) 9 ?
Al2 Al4 2.921(8) . ?
Al2 O10 2.018(12) . ?
Al2 O7 2.00(2) . ?
Al2 O8 1.849(10) . ?
Al2 O4 1.857(14) . ?
Al2 O5 1.880(9) . ?
Al2 O5 1.816(10) 9 ?
Al4 Al4 2.881(10) 4 ?
Al4 O9 2.013(11) . ?
Al4 O10 1.985(8) . ?
Al4 O6 1.853(12) . ?
Al4 O6 1.894(15) 4 ?
Al4 O8 1.870(14) . ?
Al4 O3 1.794(11) . ?
Al3 O10 1.854(9) 4 ?
Al3 O10 1.854(9) 9 ?
Al3 O10 1.854(9) . ?
Al3 O10 1.854(9) 12 ?
O14A C15A 1.32(3) . ?
O6A C5A 1.39(2) . ?
O6A C8A 1.48(2) . ?
O12A C14A 1.32(3) . ?
O12A C18A 1.19(2) . ?
O20A C19A 1.50(2) . ?
O20A C21A 1.27(2) . ?
O1A C2A 1.61(2) . ?
O1A C1A 1.49(2) . ?
O18A C22A 1.41(3) . ?
O7A C9A 1.18(3) . ?
O11A C11A 1.40(2) . ?
O11A C14A 1.49(2) . ?
C15A C16A 1.69(3) . ?
C15A C14A 1.55(3) . ?
O3A C3A 1.36(2) . ?
O15A C16A 1.42(3) . ?
O4A C4A 1.37(3) . ?
O9A C12A 1.43(2) . ?
O9A C8A 1.46(3) . ?
O19A C23A 1.60(3) . ?
O17A C24A 1.43(2) . ?
O17A C21A 1.67(3) . ?
O2A C2A 1.37(2) . ?
O2A C6A 1.62(2) . ?
C19A C16A 1.48(3) . ?
C19A C18A 1.59(3) . ?
C22A C23A 1.51(2) . ?
C22A C21A 1.40(3) . ?
O8A C10A 1.38(3) . ?
C5A C6A 1.60(3) . ?
C5A C4A 1.55(3) . ?
C2A C3A 1.448(5) . ?
C24A C1A 1.35(3) 11_655 ?
C24A C17A 1.451(5) . ?
O5A C7A 1.30(2) . ?
C12A C11A 1.64(3) . ?
C12A C13A 1.47(3) . ?
C9A C8A 1.55(3) . ?
C9A C10A 1.62(3) . ?
C6A C7A 1.45(3) . ?
C11A C10A 1.44(3) . ?
C4A C3A 1.454(5) . ?
C1A C23A 1.31(3) 11_655 ?
C13A O10A 1.30(3) . ?
C18A C20A 1.41(3) . ?
O13A C20A 1.43(2) . ?
C17A O16A 1.446(5) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.74(2)
2 0.26(2)
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 -0.295 -0.667 -0.282 8457.9 1738.5 ?
2 0.000 0.241 0.667 7.3 0.0 ?
3 0.000 0.500 0.580 10.5 0.0 ?
4 0.000 0.500 0.753 10.5 0.0 ?
5 0.000 0.759 0.667 7.3 0.0 ?
6 0.241 0.241 0.333 7.3 0.0 ?
7 0.241 1.000 0.000 7.3 0.0 ?
8 0.500 0.500 0.247 10.5 0.0 ?
9 0.500 0.500 0.420 10.5 0.0 ?
10 0.500 0.000 0.086 10.5 0.0 ?
11 0.500 0.000 0.914 10.5 0.0 ?
12 0.759 0.759 0.333 7.3 0.0 ?
13 0.759 1.000 0.000 7.3 0.0 ?
