# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_import

_database_code_depnum_ccdc_archive 'CCDC 1987552'
loop_
_audit_author_name
_audit_author_address
'clement falaise'
;university of Versailles
France
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_import              
;
PROBLEM: Short Inter D...A Contact  O3W      ..O4W      .       2.17 Ang.
RESPONSE: This alert is due to disordered water molecules (solvent) which have been refined with a partial occupancy
;
# Added during the CSD deposition process: Monday 02 March 2020 06:13 AM
# end Validation Reply Form

_audit_creation_date             2020-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cl6 I8 Mo6, 2(Cl), C96 H112 Na4.5 O92.5, 14.5(O)'
_chemical_formula_sum            'C96 H112 Cl8 I8 Mo6 Na4.50 O107'
_chemical_formula_weight         4955.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.8187(9)
_cell_length_b                   32.856(2)
_cell_length_c                   17.4013(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.728(2)
_cell_angle_gamma                90
_cell_volume                     9025.0(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5401
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4811
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            238942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.142
_diffrn_reflns_theta_min         1.799
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'bruker D8 Advance'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                30546
_reflns_number_total             39940
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         2.438
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 
;
 Flack x determined using 12466 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1984
_refine_ls_number_reflns         39940
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+32.5819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Cl7(0.5) Cl8(0.5) Na3(0.5) Na4(0.5) Na5(0.5) O7W(0.5) O94(0.5)
 O6W(0.5) O25W(0.5) O8W(0.5) O103(0.5) O104(0.5) O22W(0.5) O17W(0.5) O107(0.5)
 O4W(0.5) O5W(0.5) O9W(0.5) O15W(0.5) O31W(0.5) O23W(0.5) O3W(0.5) O20W(0.25)
 O21W(0.25)
4.a Ternary CH refined with riding coordinates:
 C33(H33), C29(H29), C63(H63), C45(H45), C39(H39), C15(H15), C96(H96),
 C82(H82), C94(H94), C14(H14), C54(H54), C91(H91), C95(H95), C25(H25), C43(H43),
  C38(H38), C76(H76), C22(H22), C9(H9), C74(H74), C66(H66), C47(H47), C79(H79),
 C93(H93), C85(H85), C7(H7), C81(H81), C8(H8), C53(H53), C50(H50), C41(H41),
 C75(H75), C21(H21), C23(H23), C2(H2), C52(H52), C32(H32), C62(H62), C57(H57),
 C34(H34), C59(H59), C35(H35), C83(H83), C27(H27), C28(H28), C78(H78), C51(H51),
  C10(H10), C73(H73), C44(H44), C46(H46), C13(H13), C16(H16), C69(H69),
 C11(H11), C90(H90), C89(H89), C60(H60), C88(H88), C3(H3), C58(H58), C4(H4),
 C37(H37), C87(H87), C20(H20), C40(H40), C31(H31), C68(H68), C56(H56), C26(H26),
  C1(H1), C64(H64), C19(H19), C61(H61), C17(H17), C86(H86), C67(H67), C5(H5),
 C77(H77), C70(H70)
4.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C12(H12A,H12B), C71(H71A,H71B), C18(H18A,H18B), C65(H65A,
 H65B), C92(H92A,H92B), C55(H55A,H55B), C80(H80A,H80B), C42(H42A,H42B),
 C30(H30A,H30B), C24(H24A,H24B), C49(H49A,H49B), C6(H6A,H6B), C72(H72A,H72B),
 C36(H36A,H36B), C84(H84A,H84B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.35172(7) 0.48314(3) 0.17050(6) 0.0168(2) Uani 1 1 d . . . . .
I1 I 0.45953(5) 0.44331(3) 0.27878(5) 0.02211(18) Uani 1 1 d . . . . .
Mo2 Mo 0.18477(7) 0.46918(3) 0.16060(6) 0.0184(2) Uani 1 1 d . . . . .
I2 I 0.31707(6) 0.34622(2) 0.24921(5) 0.02524(19) Uani 1 1 d . . . . .
Mo3 Mo 0.38073(7) 0.40406(3) 0.15173(6) 0.0166(2) Uani 1 1 d . . . . .
Mo4 Mo 0.27958(7) 0.44394(3) 0.04901(6) 0.0168(2) Uani 1 1 d . . . . .
I3 I 0.11302(5) 0.41471(3) 0.26022(5) 0.0257(2) Uani 1 1 d . . . . .
Mo5 Mo 0.28598(7) 0.42935(3) 0.26379(6) 0.0165(2) Uani 1 1 d . . . . .
I4 I 0.25496(6) 0.51180(3) 0.28735(5) 0.02524(19) Uani 1 1 d . . . . .
I5 I 0.45265(5) 0.45917(3) 0.05343(5) 0.02298(18) Uani 1 1 d . . . . .
Mo6 Mo 0.21352(7) 0.39025(3) 0.14292(6) 0.0179(2) Uani 1 1 d . . . . .
I6 I 0.10659(5) 0.42973(3) 0.03328(5) 0.0266(2) Uani 1 1 d . . . . .
I7 I 0.30862(5) 0.36140(3) 0.02546(5) 0.02437(19) Uani 1 1 d . . . . .
I8 I 0.25010(6) 0.52708(3) 0.06350(5) 0.0266(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2767(2) 0.45324(11) -0.09026(18) 0.0276(7) Uani 1 1 d . . . . .
Cl2 Cl 0.2910(2) 0.42028(11) 0.40315(18) 0.0276(7) Uani 1 1 d . . . . .
Cl3 Cl 0.0548(2) 0.50973(13) 0.1651(2) 0.0385(9) Uani 1 1 d . . . . .
Cl4 Cl 0.4431(2) 0.54271(11) 0.1906(2) 0.0335(8) Uani 1 1 d . . . . .
Cl5 Cl 0.1199(3) 0.33192(12) 0.1270(2) 0.0412(9) Uani 1 1 d . . . . .
Cl6 Cl 0.5108(2) 0.36333(11) 0.1446(2) 0.0353(8) Uani 1 1 d . . . . .
Cl7 Cl 0.4342(6) 0.7678(3) 0.3148(5) 0.055(2) Uani 0.5 1 d . . P . .
Cl8 Cl 0.8354(6) 0.6194(2) -0.2294(5) 0.0461(19) Uani 0.5 1 d . . P . .
Cl9 Cl 0.5609(4) 0.5786(2) 0.6769(3) 0.0776(18) Uani 1 1 d . . . . .
Na1 Na 0.2429(4) 0.60277(19) 0.5842(3) 0.0370(14) Uani 1 1 d . . . . .
Na3 Na -0.1183(6) 0.3103(3) 0.6947(5) 0.021(2) Uani 0.5 1 d . . P . .
Na4 Na 0.3384(9) 0.2755(5) -0.2723(7) 0.049(3) Uani 0.5 1 d . . P . .
Na5 Na 0.5532(10) 0.6995(5) 0.4865(9) 0.062(4) Uani 0.5 1 d . . P . .
Na6 Na 0.2566(3) 0.43517(15) -0.3468(3) 0.0227(11) Uani 1 1 d . . . . .
O12 O 0.3832(5) 0.4315(3) 0.5793(5) 0.0232(19) Uani 1 1 d . . . . .
O2AA O 0.1398(5) 0.6209(3) -0.0870(5) 0.024(2) Uani 1 1 d . . . . .
O15 O 0.4628(5) 0.5531(3) 0.4418(5) 0.0228(19) Uani 1 1 d . . . . .
O31 O 0.3674(5) 0.4549(3) -0.2570(5) 0.0241(19) Uani 1 1 d . . . . .
O13 O 0.3423(5) 0.5131(3) 0.5260(5) 0.0236(19) Uani 1 1 d . . . . .
O63 O 0.2196(5) 0.3862(3) 0.5572(5) 0.025(2) Uani 1 1 d . . . . .
O20 O 0.4401(6) 0.6362(3) 0.2414(5) 0.0218(19) Uani 1 1 d . . . . .
O44 O 0.1907(5) 0.4767(3) -0.2565(5) 0.0212(18) Uani 1 1 d . . . . .
O49 O 0.2130(5) 0.3885(3) -0.2443(5) 0.026(2) Uani 1 1 d . . . . .
O34 O 0.5917(5) 0.4483(3) -0.1917(5) 0.0225(19) Uani 1 1 d . . . . .
O70 O 0.1560(6) 0.5565(3) 0.5049(5) 0.025(2) Uani 1 1 d . . . . .
O4 O 0.4347(5) 0.2388(3) 0.2962(5) 0.024(2) Uani 1 1 d . . . . .
O21 O 0.5199(5) 0.6714(3) 0.1565(5) 0.0236(19) Uani 1 1 d . . . . .
O65 O 0.0029(6) 0.3558(3) 0.4959(6) 0.031(2) Uani 1 1 d . . . . .
O5 O 0.5498(5) 0.2996(3) 0.3434(5) 0.0230(19) Uani 1 1 d . . . . .
O16 O 0.2969(6) 0.6372(3) 0.3306(5) 0.030(2) Uani 1 1 d . . . . .
O29 O 0.3419(5) 0.5349(3) -0.1968(5) 0.0241(19) Uani 1 1 d . . . . .
O17 O 0.3151(5) 0.5924(3) 0.4700(5) 0.027(2) Uani 1 1 d . . . . .
O38 O 0.5586(5) 0.2692(3) 0.0977(5) 0.0212(18) Uani 1 1 d . . . . .
O33 O 0.5248(5) 0.3522(2) -0.1058(5) 0.0188(18) Uani 1 1 d . . . . .
O79 O -0.0753(5) 0.5958(3) -0.0386(5) 0.0233(19) Uani 1 1 d . . . . .
O43 O 0.0333(5) 0.5560(2) -0.0813(5) 0.0188(17) Uani 1 1 d . . . . .
O30 O 0.3277(6) 0.6128(3) -0.1209(5) 0.028(2) Uani 1 1 d . . . . .
O28 O 0.4823(5) 0.4868(3) -0.1468(5) 0.0217(19) Uani 1 1 d . . . . .
O76 O 0.0199(5) 0.6090(3) 0.1583(5) 0.026(2) Uani 1 1 d . . . . .
O3 O 0.4501(6) 0.2101(3) 0.1388(5) 0.030(2) Uani 1 1 d . . . . .
O48 O 0.0015(6) 0.3227(3) -0.1902(6) 0.028(2) Uani 1 1 d . . . . .
O51 O 0.1057(5) 0.2992(3) -0.0989(5) 0.0225(19) Uani 1 1 d . . . . .
O61 O 0.1149(5) 0.2887(3) 0.3682(5) 0.0226(19) Uani 1 1 d . . . . .
O7 O 0.4017(5) 0.3526(3) 0.5174(5) 0.024(2) Uani 1 1 d . . . . .
O64 O 0.0790(5) 0.4152(3) 0.4729(5) 0.0221(18) Uani 1 1 d . . . . .
O22 O 0.4500(5) 0.6039(2) -0.0044(5) 0.0189(18) Uani 1 1 d . . . . .
O23 O 0.2983(5) 0.6446(3) 0.0277(5) 0.0241(19) Uani 1 1 d . . . . .
O24 O 0.2930(5) 0.6719(3) 0.1835(5) 0.028(2) Uani 1 1 d . . . . .
O77 O 0.1328(5) 0.6521(3) 0.0715(5) 0.0221(19) Uani 1 1 d . . . . .
O26 O 0.5539(5) 0.5906(3) -0.0909(5) 0.0241(19) Uani 1 1 d . . . . .
O60 O 0.0403(5) 0.2320(3) 0.3192(5) 0.027(2) Uani 1 1 d . . . . .
O42 O 0.1723(5) 0.5512(3) -0.1747(5) 0.0231(19) Uani 1 1 d . . . . .
O8 O 0.6402(5) 0.3263(3) 0.4429(5) 0.026(2) Uani 1 1 d . . . . .
O69 O 0.1913(5) 0.4733(3) 0.5432(5) 0.0229(19) Uani 1 1 d . . . . .
O53 O 0.2601(6) 0.2570(3) -0.0715(6) 0.036(2) Uani 1 1 d . . . . .
O74 O -0.0825(5) 0.6154(3) 0.2490(6) 0.030(2) Uani 1 1 d . . . . .
O39 O 0.4087(5) 0.2929(3) -0.1468(5) 0.026(2) Uani 1 1 d . . . . .
O73 O 0.1288(6) 0.6606(3) 0.2412(5) 0.027(2) Uani 1 1 d . . . . .
O36 O 0.6325(5) 0.3035(3) -0.0878(5) 0.0212(18) Uani 1 1 d . . . . .
O72 O 0.1485(6) 0.6082(3) 0.3757(5) 0.029(2) Uani 1 1 d . . . . .
O18 O 0.5344(6) 0.6144(3) 0.4345(6) 0.033(2) Uani 1 1 d . . . . .
O45 O -0.0359(5) 0.4755(3) -0.2199(5) 0.026(2) Uani 1 1 d . . . . .
O6 O 0.4345(6) 0.2753(3) 0.4458(6) 0.033(2) Uani 1 1 d . . . . .
O46 O 0.0737(5) 0.4299(3) -0.1852(5) 0.0209(18) Uani 1 1 d . . . . .
O54 O 0.2726(6) 0.2090(3) 0.0662(5) 0.034(2) Uani 1 1 d . . . . .
O62 O 0.2468(6) 0.3127(3) 0.4764(6) 0.030(2) Uani 1 1 d . . . . .
O11 O 0.5919(5) 0.4708(3) 0.5362(5) 0.0249(19) Uani 1 1 d . . . . .
O58 O 0.2753(6) 0.2234(3) 0.2270(6) 0.038(3) Uani 1 1 d . . . . .
O71 O 0.0329(6) 0.5457(3) 0.3854(5) 0.025(2) Uani 1 1 d . . . . .
O11W O 0.3586(6) 0.5609(3) 0.6527(6) 0.037(2) Uiso 1 1 d . . . . .
O10 O 0.5134(5) 0.4157(3) 0.4833(5) 0.0243(19) Uani 1 1 d . . . . .
O68 O -0.0507(5) 0.5087(3) 0.4652(5) 0.027(2) Uani 1 1 d . . . . .
O55 O 0.0439(5) 0.2149(3) 0.0252(5) 0.026(2) Uani 1 1 d . . . . .
O32 O 0.3816(5) 0.3707(3) -0.2056(5) 0.027(2) Uani 1 1 d . . . . .
O1 O 0.6615(5) 0.2485(3) 0.1909(5) 0.025(2) Uani 1 1 d . . . . .
O50 O 0.2281(6) 0.3032(3) -0.2075(6) 0.030(2) Uani 1 1 d . . . . .
O56 O 0.1302(6) 0.2380(3) 0.1308(5) 0.028(2) Uani 1 1 d . . . . .
O59 O 0.2642(6) 0.2454(3) 0.3835(6) 0.037(3) Uani 1 1 d . . . . .
O9 O 0.7297(6) 0.3884(3) 0.5274(6) 0.040(3) Uani 1 1 d . . . . .
O41 O -0.1620(7) 0.5304(4) -0.2084(7) 0.056(3) Uani 1 1 d . . . . .
O37 O 0.7436(6) 0.2500(3) -0.0049(6) 0.036(2) Uani 1 1 d . . . . .
O14 O 0.7191(6) 0.5061(4) 0.4532(6) 0.044(3) Uani 1 1 d . . . . .
O35 O 0.7059(7) 0.3829(3) -0.1972(7) 0.048(3) Uani 1 1 d . . . . .
O78 O -0.1871(7) 0.6198(3) 0.0707(8) 0.056(4) Uani 1 1 d . . . . .
O57 O -0.1094(7) 0.2451(4) 0.2137(8) 0.062(4) Uani 1 1 d . . . . .
O52 O -0.0642(6) 0.2272(3) -0.1103(6) 0.031(2) Uani 1 1 d . . . . .
O47 O -0.1069(8) 0.3807(4) -0.2660(8) 0.062(4) Uani 1 1 d . . . . .
O27 O 0.6959(9) 0.5447(6) -0.0375(12) 0.103(6) Uani 1 1 d . U . . .
O2 O 0.7649(9) 0.2575(6) 0.3253(10) 0.090(5) Uani 1 1 d . . . . .
O66 O -0.0818(10) 0.2850(5) 0.4605(10) 0.081(5) Uani 1 1 d . . . . .
O19 O 0.6129(13) 0.6762(7) 0.3604(9) 0.130(9) Uani 1 1 d . . . . .
O25 O 0.6735(12) 0.6261(8) 0.1399(14) 0.133(8) Uani 1 1 d . U . . .
O80 O 0.2071(6) 0.6954(3) -0.1073(6) 0.034(2) Uiso 1 1 d . . . . .
O29W O 0.2261(7) 0.7454(3) 0.1561(6) 0.044(3) Uiso 1 1 d . . . . .
O40 O 0.5798(5) 0.7477(3) 0.0067(5) 0.025(2) Uiso 1 1 d . . . . .
O18W O 0.2820(7) 0.6619(4) -0.2399(7) 0.048(3) Uiso 1 1 d . . . . .
O12W O 0.1615(7) 0.6040(4) 0.6955(7) 0.049(3) Uiso 1 1 d . . . . .
O27W O 0.9355(8) 0.5282(4) 0.6457(7) 0.055(3) Uiso 1 1 d . . . . .
O14W O 0.1522(9) 0.6527(4) 0.5161(8) 0.069(4) Uiso 1 1 d . . . . .
O28W O 0.7358(8) 0.5093(4) 0.6586(8) 0.066(4) Uiso 1 1 d . . . . .
O75 O -0.1776(8) 0.5927(5) 0.3702(8) 0.068(4) Uani 1 1 d . . . . .
O26W O 0.8280(9) 0.5832(4) 0.5250(8) 0.069(4) Uiso 1 1 d . . . . .
O30W O 0.7430(9) 0.4248(4) -0.3254(8) 0.069(4) Uiso 1 1 d . . . . .
O7W O 0.0039(11) 0.3054(5) 0.6256(10) 0.025(4) Uiso 0.5 1 d . . P . .
O13W O 0.3393(9) 0.6618(4) 0.6143(8) 0.064(4) Uiso 1 1 d . . . . .
O16W O 0.5134(9) 0.6694(5) 0.6153(9) 0.074(4) Uiso 1 1 d . . . . .
O94 O 0.4273(10) 0.3296(5) -0.3309(10) 0.021(4) Uiso 0.5 1 d . . P . .
O24W O 0.7093(11) 0.4809(6) 0.2970(11) 0.099(5) Uiso 1 1 d . . . . .
O6W O -0.2586(10) 0.3091(5) 0.7472(9) 0.019(4) Uiso 0.5 1 d . . P . .
O25W O 0.6781(13) 0.4002(7) 0.2551(12) 0.040(5) Uiso 0.5 1 d . . P . .
O1W O 0.3677(10) 0.1472(5) 0.2033(9) 0.081(4) Uiso 1 1 d . . . . .
O8W O -0.1956(11) 0.3149(5) 0.5653(10) 0.026(4) Uiso 0.5 1 d . . P . .
O10W O -0.0213(10) 0.6162(5) 0.6658(9) 0.077(4) Uiso 1 1 d . . . . .
O2W O 0.7470(12) 0.2311(6) 0.4777(11) 0.104(6) Uiso 1 1 d . . . . .
O102 O 0.7218(13) 0.6195(7) 0.6194(12) 0.113(6) Uiso 1 1 d . . . . .
O103 O -0.0780(14) 0.3261(7) 0.1598(14) 0.049(6) Uiso 0.5 1 d . . P . .
O104 O 0.2572(15) 0.2678(7) -0.3787(14) 0.050(6) Uiso 0.5 1 d . . P . .
O22W O 0.8622(16) 0.3806(8) 0.2679(15) 0.061(7) Uiso 0.5 1 d . . P . .
O17W O 0.6994(15) 0.6833(8) 0.5211(14) 0.052(6) Uiso 0.5 1 d . . P . .
O107 O 0.3417(15) 0.2199(8) -0.2174(14) 0.052(6) Uiso 0.5 1 d . . P . .
O4W O 0.0488(15) 0.2203(7) 0.5916(14) 0.048(6) Uiso 0.5 1 d . . P . .
O5W O -0.1253(16) 0.2375(8) 0.6852(15) 0.059(7) Uiso 0.5 1 d . . P . .
O9W O -0.0446(15) 0.6551(8) 0.5242(14) 0.052(6) Uiso 0.5 1 d . . P . .
O15W O 0.424(2) 0.7166(10) 0.4474(19) 0.080(9) Uiso 0.5 1 d . . P . .
O31W O 0.6408(17) 0.5398(8) 0.1863(16) 0.061(7) Uiso 0.5 1 d . . P . .
O23W O 0.8913(17) 0.4626(9) 0.2501(16) 0.067(7) Uiso 0.5 1 d . . P . .
O3W O 0.165(2) 0.1854(12) 0.609(2) 0.098(11) Uiso 0.5 1 d . . P . .
O20W O 0.860(3) 0.4622(17) 0.045(3) 0.061(13) Uiso 0.25 1 d . . P . .
O21W O 0.784(3) 0.4342(16) 0.062(3) 0.058(13) Uiso 0.25 1 d . . P . .
O67 O -0.1281(6) 0.4415(3) 0.5240(7) 0.043(3) Uani 1 1 d . . . . .
C33 C 0.4008(8) 0.5478(4) -0.1359(7) 0.021(3) Uani 1 1 d . . . . .
H33 H 0.382282 0.538219 -0.086305 0.025 Uiso 1 1 calc R . . . .
C29 C 0.5240(8) 0.6362(4) 0.1061(8) 0.022(3) Uani 1 1 d . . . . .
H29 H 0.518057 0.611533 0.136800 0.026 Uiso 1 1 calc R . . . .
C63 C 0.1206(8) 0.2082(4) 0.0709(8) 0.024(3) Uani 1 1 d . . . . .
H63 H 0.121566 0.180736 0.092695 0.029 Uiso 1 1 calc R . . . .
C45 C 0.4802(7) 0.2786(4) -0.0222(7) 0.020(3) Uani 1 1 d . . . . .
H45 H 0.460567 0.304589 -0.002384 0.024 Uiso 1 1 calc R . . . .
C39 C 0.4412(7) 0.4019(4) -0.1781(7) 0.016(2) Uani 1 1 d . . . . .
H39 H 0.422261 0.413638 -0.130361 0.020 Uiso 1 1 calc R . . . .
C15 C 0.4449(7) 0.4615(4) 0.5670(6) 0.020(2) Uani 1 1 d . . . . .
H15 H 0.455532 0.476188 0.615717 0.024 Uiso 1 1 calc R . . . .
C96 C 0.1556(8) 0.3682(4) -0.1973(8) 0.021(3) Uani 1 1 d . . . . .
H96 H 0.175359 0.370679 -0.142952 0.026 Uiso 1 1 calc R . . . .
C82 C 0.1228(8) 0.4845(4) 0.4914(7) 0.018(3) Uani 1 1 d . . . . .
H82 H 0.141616 0.484586 0.438888 0.022 Uiso 1 1 calc R . . . .
C94 C 0.0818(8) 0.6198(4) 0.0391(7) 0.019(3) Uani 1 1 d . . . . .
H94 H 0.111764 0.593993 0.048569 0.023 Uiso 1 1 calc R . . . .
C14 C 0.4180(8) 0.4930(4) 0.5060(7) 0.021(3) Uani 1 1 d . . . . .
H14 H 0.406815 0.479089 0.456557 0.026 Uiso 1 1 calc R . . . .
C54 C 0.0444(7) 0.4594(4) -0.2377(7) 0.021(3) Uani 1 1 d . . . . .
H54 H 0.037889 0.446779 -0.288800 0.025 Uiso 1 1 calc R . . . .
C91 C -0.0573(7) 0.5858(4) 0.0420(7) 0.019(3) Uani 1 1 d . . . . .
H91 H -0.027922 0.559533 0.046091 0.023 Uiso 1 1 calc R . . . .
C95 C -0.0027(7) 0.5950(4) -0.0821(7) 0.019(2) Uani 1 1 d . . . . .
H95 H -0.018952 0.602810 -0.135420 0.022 Uiso 1 1 calc R . . . .
C25 C 0.4448(7) 0.6723(4) 0.1980(7) 0.021(3) Uani 1 1 d . . . . .
H25 H 0.445321 0.696117 0.231952 0.025 Uiso 1 1 calc R . . . .
C43 C 0.5524(8) 0.3131(4) -0.1267(8) 0.021(3) Uani 1 1 d . . . . .
H43 H 0.558934 0.312762 -0.182276 0.025 Uiso 1 1 calc R . . . .
C38 C 0.4462(7) 0.4351(3) -0.2377(7) 0.019(2) Uani 1 1 d . . . . .
H38 H 0.464820 0.422473 -0.284796 0.022 Uiso 1 1 calc R . . . .
C76 C 0.1527(8) 0.3597(4) 0.5337(7) 0.022(3) Uani 1 1 d . . . . .
H76 H 0.147325 0.339919 0.575204 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4501(7) 0.6370(4) 0.3230(7) 0.021(3) Uani 1 1 d . . . . .
H22 H 0.451997 0.665437 0.340315 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4690(7) 0.3469(4) 0.4656(7) 0.020(3) Uani 1 1 d . . . . .
H9 H 0.447740 0.353514 0.412927 0.024 Uiso 1 1 calc R . . . .
C74 C 0.0960(8) 0.3089(4) 0.4380(7) 0.021(3) Uani 1 1 d . . . . .
H74 H 0.087906 0.288756 0.478410 0.025 Uiso 1 1 calc R . . . .
C66 C 0.1250(8) 0.2249(4) 0.2063(7) 0.023(3) Uani 1 1 d . . . . .
H66 H 0.124237 0.195093 0.208370 0.028 Uiso 1 1 calc R . . . .
C47 C 0.6309(8) 0.3005(4) -0.0051(8) 0.023(3) Uani 1 1 d . . . . .
H47 H 0.615701 0.326994 0.015942 0.027 Uiso 1 1 calc R . . . .
C79 C -0.0249(8) 0.4680(4) 0.4436(8) 0.025(3) Uani 1 1 d . . . . .
H79 H -0.008581 0.468421 0.390200 0.031 Uiso 1 1 calc R . . . .
C93 C 0.0643(7) 0.6252(3) -0.0476(7) 0.019(3) Uani 1 1 d . . . . .
H93 H 0.042642 0.652874 -0.056832 0.023 Uiso 1 1 calc R . . . .
C85 C -0.0628(8) 0.5778(5) 0.2900(8) 0.030(3) Uani 1 1 d . . . . .
H85 H -0.044225 0.557780 0.252954 0.036 Uiso 1 1 calc R . . . .
C7 C 0.5757(8) 0.2968(4) 0.4221(7) 0.026(3) Uani 1 1 d . . . . .
H7 H 0.598497 0.269467 0.432702 0.031 Uiso 1 1 calc R . . . .
C81 C 0.0904(7) 0.5265(4) 0.5108(7) 0.020(3) Uani 1 1 d . . . . .
H81 H 0.075299 0.525980 0.564521 0.024 Uiso 1 1 calc R . . . .
C8 C 0.4999(8) 0.3032(4) 0.4686(7) 0.021(3) Uani 1 1 d . . . . .
H8 H 0.517747 0.297240 0.522353 0.026 Uiso 1 1 calc R . . . .
C53 C 0.1103(7) 0.4937(4) -0.2408(8) 0.022(3) Uani 1 1 d . . . . .
H53 H 0.092468 0.511993 -0.283316 0.027 Uiso 1 1 calc R . . . .
C50 C -0.0361(8) 0.4987(4) -0.1502(8) 0.025(3) Uani 1 1 d . . . . .
H50 H -0.018437 0.481001 -0.106707 0.029 Uiso 1 1 calc R . . . .
C41 C 0.5918(8) 0.4162(4) -0.1354(8) 0.024(3) Uani 1 1 d . . . . .
H41 H 0.575011 0.427436 -0.086570 0.029 Uiso 1 1 calc R . . . .
C75 C 0.1717(8) 0.3356(4) 0.4611(8) 0.026(3) Uani 1 1 d . . . . .
H75 H 0.180541 0.354785 0.419267 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3736(8) 0.6169(4) 0.3520(7) 0.021(3) Uani 1 1 d . . . . .
H21 H 0.370066 0.589269 0.331062 0.026 Uiso 1 1 calc R . . . .
C23 C 0.5308(8) 0.6162(4) 0.3513(8) 0.026(3) Uani 1 1 d . . . . .
H23 H 0.530351 0.588334 0.331028 0.031 Uiso 1 1 calc R . . . .
C2 C 0.5205(8) 0.2213(4) 0.1889(7) 0.022(3) Uani 1 1 d . . . . .
H2 H 0.540374 0.197185 0.217862 0.027 Uiso 1 1 calc R . . . .
C52 C 0.1144(7) 0.5180(4) -0.1675(7) 0.019(3) Uani 1 1 d . . . . .
H52 H 0.134476 0.500592 -0.124365 0.022 Uiso 1 1 calc R . . . .
C32 C 0.4773(8) 0.6091(4) -0.0799(7) 0.021(3) Uani 1 1 d . . . . .
H32 H 0.484592 0.638362 -0.088162 0.025 Uiso 1 1 calc R . . . .
C62 C 0.1955(8) 0.2143(4) 0.0201(8) 0.026(3) Uani 1 1 d . . . . .
H62 H 0.192538 0.193045 -0.019433 0.031 Uiso 1 1 calc R . . . .
C57 C 0.0694(7) 0.3882(3) -0.2108(8) 0.020(3) Uani 1 1 d . . . . .
H57 H 0.051955 0.387342 -0.265879 0.024 Uiso 1 1 calc R . . . .
C34 C 0.4869(7) 0.5313(3) -0.1485(7) 0.018(2) Uani 1 1 d . . . . .
H34 H 0.504805 0.540351 -0.198517 0.022 Uiso 1 1 calc R . . . .
C59 C 0.0805(8) 0.3019(4) -0.1786(7) 0.021(3) Uani 1 1 d . . . . .
H59 H 0.074087 0.274273 -0.199496 0.025 Uiso 1 1 calc R . . . .
C35 C 0.5493(8) 0.5469(4) -0.0840(9) 0.031(3) Uani 1 1 d . . . . .
H35 H 0.532749 0.538526 -0.032997 0.037 Uiso 1 1 calc R . . . .
C83 C 0.0111(7) 0.5389(4) 0.4613(7) 0.019(3) Uani 1 1 d . . . . .
H83 H -0.011009 0.564269 0.481708 0.023 Uiso 1 1 calc R . . . .
C27 C 0.3667(7) 0.6399(4) 0.0829(7) 0.018(3) Uani 1 1 d . . . . .
H27 H 0.359082 0.613991 0.109456 0.022 Uiso 1 1 calc R . . . .
C28 C 0.4518(7) 0.6382(4) 0.0464(7) 0.019(3) Uani 1 1 d . . . . .
H28 H 0.457848 0.662983 0.015794 0.023 Uiso 1 1 calc R . . . .
C78 C 0.0513(7) 0.4544(4) 0.4963(7) 0.020(3) Uani 1 1 d . . . . .
H78 H 0.034708 0.452963 0.549583 0.024 Uiso 1 1 calc R . . . .
C48 C 0.7211(8) 0.2895(4) 0.0237(9) 0.029(3) Uani 1 1 d . . . . .
H48A H 0.760149 0.309834 0.006401 0.035 Uiso 1 1 calc R . . . .
H48B H 0.725499 0.289316 0.079589 0.035 Uiso 1 1 calc R . . . .
C51 C 0.0267(8) 0.5344(4) -0.1531(7) 0.019(2) Uani 1 1 d . . . . .
H51 H 0.007933 0.553028 -0.194722 0.023 Uiso 1 1 calc R . . . .
C10 C 0.5415(8) 0.3746(4) 0.4891(7) 0.022(3) Uani 1 1 d . . . . .
H10 H 0.561956 0.368734 0.542305 0.026 Uiso 1 1 calc R . . . .
C73 C 0.0161(8) 0.3348(4) 0.4248(8) 0.028(3) Uani 1 1 d . . . . .
H73 H 0.024462 0.354786 0.384112 0.034 Uiso 1 1 calc R . . . .
C44 C 0.4866(8) 0.2822(4) -0.1086(7) 0.021(3) Uani 1 1 d . . . . .
H44 H 0.503931 0.255682 -0.128214 0.025 Uiso 1 1 calc R . . . .
C46 C 0.5671(7) 0.2690(4) 0.0160(7) 0.020(3) Uani 1 1 d . . . . .
H46 H 0.585337 0.242024 -0.000157 0.024 Uiso 1 1 calc R . . . .
C13 C 0.5281(8) 0.4419(4) 0.5481(7) 0.025(3) Uani 1 1 d . . . . .
H13 H 0.547656 0.424973 0.592170 0.030 Uiso 1 1 calc R . . . .
C16 C 0.4903(8) 0.5227(4) 0.4990(7) 0.021(3) Uani 1 1 d . . . . .
H16 H 0.502994 0.536143 0.548679 0.025 Uiso 1 1 calc R . . . .
C69 C 0.1113(8) 0.2461(4) 0.3669(8) 0.023(3) Uani 1 1 d . . . . .
H69 H 0.105738 0.236257 0.419539 0.027 Uiso 1 1 calc R . . . .
C11 C 0.6135(8) 0.3681(4) 0.4351(8) 0.028(3) Uani 1 1 d . . . . .
H11 H 0.591707 0.372959 0.381914 0.034 Uiso 1 1 calc R . . . .
C90 C -0.0010(8) 0.6186(4) 0.0785(7) 0.024(3) Uani 1 1 d . . . . .
H90 H -0.029384 0.645067 0.074028 0.028 Uiso 1 1 calc R . . . .
C89 C -0.0132(8) 0.6337(4) 0.2147(7) 0.023(3) Uani 1 1 d . . . . .
H89 H -0.031925 0.659539 0.191097 0.027 Uiso 1 1 calc R . . . .
C60 C 0.1084(7) 0.2593(4) -0.0640(7) 0.019(3) Uani 1 1 d . . . . .
H60 H 0.103412 0.238542 -0.104518 0.023 Uiso 1 1 calc R . . . .
C88 C 0.0590(8) 0.6422(4) 0.2746(7) 0.025(3) Uani 1 1 d . . . . .
H88 H 0.038393 0.660920 0.312951 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4958(7) 0.2541(4) 0.2460(7) 0.023(3) Uani 1 1 d . . . . .
H3 H 0.471872 0.277552 0.217489 0.027 Uiso 1 1 calc R . . . .
C58 C 0.1486(8) 0.3236(4) -0.2197(8) 0.024(3) Uani 1 1 d . . . . .
H58 H 0.132479 0.322508 -0.275011 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5752(8) 0.2673(4) 0.2937(7) 0.022(3) Uani 1 1 d . . . . .
H4 H 0.596283 0.244313 0.325433 0.027 Uiso 1 1 calc R . . . .
C37 C 0.5133(7) 0.4667(4) -0.2108(7) 0.020(3) Uani 1 1 d . . . . .
H37 H 0.519851 0.486475 -0.252165 0.025 Uiso 1 1 calc R . . . .
C87 C 0.0844(8) 0.6016(4) 0.3157(8) 0.022(3) Uani 1 1 d . . . . .
H87 H 0.104999 0.582300 0.278217 0.026 Uiso 1 1 calc R . . . .
C20 C 0.3816(8) 0.6140(4) 0.4394(7) 0.024(3) Uani 1 1 d . . . . .
H20 H 0.381928 0.641645 0.460438 0.029 Uiso 1 1 calc R . . . .
C40 C 0.5285(7) 0.3835(4) -0.1625(7) 0.020(3) Uani 1 1 d . . . . .
H40 H 0.546669 0.371494 -0.210280 0.024 Uiso 1 1 calc R . . . .
C31 C 0.4058(8) 0.5948(3) -0.1362(7) 0.019(2) Uani 1 1 d . . . . .
H31 H 0.419476 0.603284 -0.187911 0.023 Uiso 1 1 calc R . . . .
C68 C 0.1930(9) 0.2297(5) 0.3382(8) 0.034(3) Uani 1 1 d . . . . .
H68 H 0.192796 0.199991 0.342798 0.040 Uiso 1 1 calc R . . . .
C56 C 0.0045(8) 0.3660(4) -0.1659(9) 0.028(3) Uani 1 1 d . . . . .
H56 H 0.019770 0.367885 -0.110498 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6904(9) 0.3930(5) 0.4515(10) 0.042(4) Uani 1 1 d . . . . .
H12A H 0.731362 0.385944 0.414550 0.050 Uiso 1 1 calc R . . . .
H12B H 0.675670 0.421401 0.443688 0.050 Uiso 1 1 calc R . . . .
C71 C -0.0361(8) 0.2235(6) 0.1979(9) 0.048(5) Uani 1 1 d . . . . .
H71A H -0.030075 0.223407 0.142817 0.057 Uiso 1 1 calc R . . . .
H71B H -0.041456 0.195533 0.214665 0.057 Uiso 1 1 calc R . . . .
C18 C 0.6429(8) 0.5275(5) 0.4691(9) 0.035(3) Uani 1 1 d . . . . .
H18A H 0.629584 0.546993 0.428320 0.042 Uiso 1 1 calc R . . . .
H18B H 0.652500 0.542462 0.516912 0.042 Uiso 1 1 calc R . . . .
C65 C -0.0511(8) 0.2573(4) -0.0504(8) 0.027(3) Uani 1 1 d . . . . .
H65A H -0.092692 0.253489 -0.012423 0.033 Uiso 1 1 calc R . . . .
H65B H -0.059220 0.284297 -0.072326 0.033 Uiso 1 1 calc R . . . .
C92 C -0.1428(9) 0.5822(5) 0.0766(9) 0.036(4) Uani 1 1 d . . . . .
H92A H -0.176145 0.561182 0.049859 0.043 Uiso 1 1 calc R . . . .
H92B H -0.134531 0.574460 0.130357 0.043 Uiso 1 1 calc R . . . .
C26 C 0.3678(7) 0.6733(4) 0.1423(7) 0.022(3) Uani 1 1 d . . . . .
H26 H 0.367977 0.699385 0.114922 0.026 Uiso 1 1 calc R . . . .
C1 C 0.5917(8) 0.2366(3) 0.1420(7) 0.018(2) Uani 1 1 d . . . . .
H1 H 0.608991 0.214844 0.107751 0.022 Uiso 1 1 calc R . . . .
C64 C 0.0370(7) 0.2543(4) -0.0114(8) 0.022(3) Uani 1 1 d . . . . .
H64 H 0.042916 0.275210 0.028695 0.026 Uiso 1 1 calc R . . . .
C19 C 0.4659(8) 0.5939(4) 0.4642(7) 0.024(3) Uani 1 1 d . . . . .
H19 H 0.473084 0.594951 0.520527 0.029 Uiso 1 1 calc R . . . .
C55 C -0.0849(10) 0.3810(5) -0.1834(11) 0.046(4) Uani 1 1 d . . . . .
H55A H -0.123987 0.363774 -0.157620 0.055 Uiso 1 1 calc R . . . .
H55B H -0.090032 0.408471 -0.163829 0.055 Uiso 1 1 calc R . . . .
C80 C -0.1024(8) 0.4417(4) 0.4483(9) 0.032(3) Uani 1 1 d . . . . .
H80A H -0.147821 0.452026 0.413628 0.038 Uiso 1 1 calc R . . . .
H80B H -0.089709 0.414099 0.432763 0.038 Uiso 1 1 calc R . . . .
C61 C 0.1926(8) 0.2554(4) -0.0205(8) 0.026(3) Uani 1 1 d . . . . .
H61 H 0.199538 0.277240 0.017623 0.031 Uiso 1 1 calc R . . . .
C42 C 0.6833(9) 0.4010(5) -0.1248(10) 0.040(4) Uani 1 1 d . . . . .
H42A H 0.720931 0.423545 -0.110981 0.048 Uiso 1 1 calc R . . . .
H42B H 0.688375 0.380978 -0.083822 0.048 Uiso 1 1 calc R . . . .
C30 C 0.6104(8) 0.6362(5) 0.0749(8) 0.031(3) Uani 1 1 d . . . . .
H30A H 0.612832 0.616204 0.034175 0.037 Uiso 1 1 calc R . . . .
H30B H 0.622592 0.662792 0.053897 0.037 Uiso 1 1 calc R . . . .
C17 C 0.5695(8) 0.4998(5) 0.4755(8) 0.027(3) Uani 1 1 d . . . . .
H17 H 0.557014 0.485496 0.426703 0.033 Uiso 1 1 calc R . . . .
C86 C 0.0084(8) 0.5840(4) 0.3515(8) 0.027(3) Uani 1 1 d . . . . .
H86 H -0.010182 0.602442 0.391261 0.033 Uiso 1 1 calc R . . . .
C24 C 0.6082(10) 0.6365(6) 0.3301(10) 0.046(4) Uani 1 1 d . . . . .
H24A H 0.657192 0.621029 0.349727 0.055 Uiso 1 1 calc R . . . .
H24B H 0.608976 0.637663 0.274471 0.055 Uiso 1 1 calc R . . . .
C67 C 0.2004(8) 0.2410(4) 0.2533(9) 0.032(3) Uani 1 1 d . . . . .
H67 H 0.202929 0.270652 0.247991 0.039 Uiso 1 1 calc R . . . .
C49 C -0.1276(9) 0.5116(4) -0.1426(10) 0.037(4) Uani 1 1 d . . . . .
H49A H -0.161271 0.487848 -0.131910 0.044 Uiso 1 1 calc R . . . .
H49B H -0.130046 0.530168 -0.099485 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6442(8) 0.2813(4) 0.2436(7) 0.024(3) Uani 1 1 d . . . . .
H5 H 0.623932 0.305048 0.213743 0.029 Uiso 1 1 calc R . . . .
C77 C 0.0682(9) 0.3826(4) 0.5233(8) 0.028(3) Uani 1 1 d . . . . .
H77 H 0.054030 0.393467 0.573324 0.033 Uiso 1 1 calc R . . . .
C6 C 0.7260(9) 0.2914(5) 0.2849(9) 0.039(4) Uani 1 1 d . . . . .
H6A H 0.764441 0.301616 0.248189 0.047 Uiso 1 1 calc R . . . .
H6B H 0.717041 0.313023 0.321500 0.047 Uiso 1 1 calc R . . . .
C72 C -0.0635(10) 0.3115(5) 0.4056(11) 0.046(4) Uani 1 1 d . . . . .
H72A H -0.110129 0.330565 0.397532 0.056 Uiso 1 1 calc R . . . .
H72B H -0.058021 0.296885 0.357810 0.056 Uiso 1 1 calc R . . . .
C36 C 0.6411(11) 0.5322(6) -0.0993(12) 0.058(5) Uani 1 1 d . U . . .
H36A H 0.642168 0.502749 -0.103891 0.070 Uiso 1 1 calc R . . . .
H36B H 0.658630 0.543838 -0.146898 0.070 Uiso 1 1 calc R . . . .
C84 C -0.1453(9) 0.5636(5) 0.3183(10) 0.044(4) Uani 1 1 d . . . . .
H84A H -0.186027 0.559685 0.274873 0.052 Uiso 1 1 calc R . . . .
H84B H -0.137024 0.537699 0.344422 0.052 Uiso 1 1 calc R . . . .
C70 C 0.0428(8) 0.2426(5) 0.2389(8) 0.031(3) Uani 1 1 d . . . . .
H70 H 0.041395 0.272218 0.232716 0.038 Uiso 1 1 calc R . . . .
Na0A Na 0.8311(4) 0.5112(2) 0.5496(4) 0.0440(15) Uiso 1 1 d . . . . .
O19W O 0.7430(9) 0.6200(5) -0.0768(9) 0.072(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 2.7844(14) . ?
Mo1 Mo2 2.6749(15) . ?
Mo1 Mo3 2.6623(15) . ?
Mo1 Mo4 2.6676(15) . ?
Mo1 Mo5 2.6569(15) . ?
Mo1 I4 2.7874(13) . ?
Mo1 I5 2.7825(13) . ?
Mo1 I8 2.7832(14) . ?
Mo1 Cl4 2.445(4) . ?
I1 Mo3 2.7833(14) . ?
I1 Mo5 2.7788(13) . ?
Mo2 Mo4 2.6620(14) . ?
Mo2 I3 2.7841(14) . ?
Mo2 Mo5 2.6693(15) . ?
Mo2 I4 2.7821(14) . ?
Mo2 Mo6 2.6542(15) . ?
Mo2 I6 2.7859(14) . ?
Mo2 I8 2.7874(14) . ?
Mo2 Cl3 2.456(4) . ?
I2 Mo3 2.7794(14) . ?
I2 Mo5 2.7898(14) . ?
I2 Mo6 2.7934(14) . ?
Mo3 Mo4 2.6646(15) . ?
Mo3 Mo5 2.6683(14) . ?
Mo3 I5 2.7842(14) . ?
Mo3 Mo6 2.6783(15) . ?
Mo3 I7 2.7869(14) . ?
Mo3 Cl6 2.464(3) . ?
Mo4 I5 2.7792(13) . ?
Mo4 Mo6 2.6640(15) . ?
Mo4 I6 2.7719(13) . ?
Mo4 I7 2.7853(14) . ?
Mo4 I8 2.7854(14) . ?
Mo4 Cl1 2.440(3) . ?
I3 Mo5 2.7747(13) . ?
I3 Mo6 2.7859(14) . ?
Mo5 I4 2.7880(14) . ?
Mo5 Mo6 2.6599(15) . ?
Mo5 Cl2 2.440(3) . ?
Mo6 I6 2.7864(14) . ?
Mo6 I7 2.7819(13) . ?
Mo6 Cl5 2.427(4) . ?
Na1 O70 2.421(11) . ?
Na1 O17 2.379(10) . ?
Na1 O11W 2.527(12) . ?
Na1 O12W 2.395(13) . ?
Na1 O14W 2.436(16) . ?
Na1 O13W 2.502(15) . ?
Na3 O48 2.696(13) 1_556 ?
Na3 O47 2.415(16) 1_556 ?
Na3 O7W 2.35(2) . ?
Na3 O6W 2.455(18) . ?
Na3 O8W 2.50(2) . ?
Na3 O5W 2.40(3) . ?
Na4 O39 2.453(16) . ?
Na4 O50 2.325(16) . ?
Na4 O94 2.52(2) . ?
Na4 O104 2.20(3) . ?
Na4 O107 2.06(3) . ?
Na5 O18 2.950(18) . ?
Na5 O6 2.756(18) 2_656 ?
Na5 O19 2.56(2) . ?
Na5 O16W 2.57(2) . ?
Na5 O17W 2.41(3) . ?
Na5 O15W 2.18(4) . ?
Na6 O12 2.454(9) 1_554 ?
Na6 O31 2.361(9) . ?
Na6 O63 2.366(10) 1_554 ?
Na6 O44 2.372(9) . ?
Na6 O49 2.484(10) . ?
Na6 O69 2.459(10) 1_554 ?
O12 C15 1.413(14) . ?
O2AA C93 1.422(13) . ?
O15 C16 1.455(15) . ?
O15 C19 1.398(15) . ?
O31 C38 1.428(14) . ?
O13 C14 1.430(14) . ?
O63 C76 1.408(15) . ?
O20 C25 1.413(14) . ?
O20 C22 1.418(14) . ?
O44 C53 1.433(14) . ?
O49 C96 1.425(14) . ?
O34 C41 1.438(15) . ?
O34 C37 1.400(14) . ?
O70 C81 1.438(14) . ?
O4 C3 1.435(14) . ?
O21 C29 1.455(14) . ?
O21 C25 1.430(13) . ?
O65 C73 1.445(16) . ?
O65 C77 1.415(17) . ?
O5 C7 1.407(15) . ?
O5 C4 1.444(14) . ?
O16 C21 1.411(16) . ?
O29 C33 1.429(15) . ?
O17 C20 1.403(15) . ?
O38 C46 1.437(14) . ?
O38 C1 1.402(14) . ?
O33 C43 1.413(14) . ?
O33 C40 1.430(13) . ?
O79 C91 1.451(15) . ?
O79 C95 1.416(14) . ?
O43 C95 1.403(14) . ?
O43 C51 1.434(14) . ?
O30 C31 1.410(14) . ?
O28 C34 1.462(14) . ?
O28 C37 1.411(14) . ?
O76 C90 1.440(16) . ?
O76 C89 1.402(15) . ?
O3 C2 1.417(16) . ?
O48 C59 1.429(15) . ?
O48 C56 1.483(16) . ?
O51 C59 1.420(14) . ?
O51 C60 1.445(14) . ?
O61 C74 1.434(14) . ?
O61 C69 1.400(15) . ?
O7 C9 1.450(13) . ?
O64 C78 1.428(14) . ?
O64 C77 1.402(16) . ?
O22 C32 1.419(14) . ?
O22 C28 1.433(14) . ?
O23 C27 1.409(15) . ?
O24 C26 1.422(13) . ?
O77 C94 1.427(15) . ?
O26 C32 1.380(15) . ?
O26 C35 1.444(17) . ?
O60 C69 1.430(16) . ?
O60 C70 1.442(17) . ?
O42 C52 1.434(14) . ?
O8 C7 1.436(16) . ?
O8 C11 1.442(16) . ?
O69 C82 1.412(15) . ?
O53 C61 1.432(15) . ?
O74 C85 1.451(17) . ?
O74 C89 1.415(15) . ?
O39 C44 1.407(15) . ?
O73 C88 1.416(14) . ?
O36 C43 1.432(14) . ?
O36 C47 1.444(15) . ?
O72 C87 1.424(16) . ?
O18 C23 1.446(16) . ?
O18 C19 1.401(15) . ?
O45 C54 1.429(14) . ?
O45 C50 1.432(15) . ?
O6 C8 1.419(15) . ?
O46 C54 1.392(15) . ?
O46 C57 1.442(14) . ?
O54 C62 1.426(16) . ?
O62 C75 1.417(16) . ?
O11 C13 1.412(16) . ?
O11 C17 1.449(16) . ?
O58 C67 1.421(15) . ?
O71 C83 1.404(14) . ?
O71 C86 1.431(15) . ?
O10 C10 1.423(15) . ?
O10 C13 1.425(15) . ?
O68 C79 1.454(16) . ?
O68 C83 1.398(14) . ?
O68 Na0A 2.454(10) 1_455 ?
O55 C63 1.423(16) . ?
O55 C64 1.443(16) . ?
O32 C39 1.453(14) . ?
O1 C1 1.405(15) . ?
O1 C5 1.452(15) . ?
O50 C58 1.429(15) . ?
O56 C63 1.429(15) . ?
O56 C66 1.390(16) . ?
O59 C68 1.429(17) . ?
O9 C12 1.43(2) . ?
O41 C49 1.38(2) . ?
O37 C48 1.443(17) . ?
O14 C18 1.437(16) . ?
O14 Na0A 2.365(13) . ?
O35 C42 1.46(2) . ?
O78 C92 1.419(18) . ?
O57 C71 1.401(19) . ?
O52 C65 1.443(16) . ?
O47 C55 1.46(2) . ?
O27 C36 1.40(2) . ?
O2 C6 1.43(2) . ?
O66 C72 1.34(2) . ?
O19 C24 1.41(3) . ?
O25 C30 1.50(3) . ?
O40 C45 1.425(15) 2_655 ?
O27W Na0A 2.340(14) . ?
O28W Na0A 2.500(15) . ?
O75 C84 1.43(2) . ?
O26W Na0A 2.404(16) . ?
O20W O21W 1.57(7) . ?
O67 C80 1.403(18) . ?
O67 Na0A 2.428(13) 1_455 ?
C33 C34 1.495(17) . ?
C33 C31 1.547(17) . ?
C29 C28 1.495(18) . ?
C29 C30 1.502(17) . ?
C63 C62 1.537(17) . ?
C45 C44 1.518(17) . ?
C45 C46 1.520(17) . ?
C39 C38 1.511(17) . ?
C39 C40 1.516(16) . ?
C15 C14 1.522(17) . ?
C15 C13 1.521(17) . ?
C96 C57 1.517(16) . ?
C96 C58 1.518(17) . ?
C82 C81 1.520(17) . ?
C82 C78 1.509(17) . ?
C94 C93 1.527(18) . ?
C94 C90 1.518(16) . ?
C14 C16 1.516(17) . ?
C54 C53 1.539(17) . ?
C91 C90 1.512(18) . ?
C91 C92 1.521(16) . ?
C95 C93 1.545(17) . ?
C25 C26 1.506(18) . ?
C43 C44 1.503(17) . ?
C38 C37 1.537(17) . ?
C76 C75 1.537(18) . ?
C76 C77 1.535(18) . ?
C22 C21 1.496(16) . ?
C22 C23 1.503(18) . ?
C9 C8 1.516(18) . ?
C9 C10 1.500(17) . ?
C74 C75 1.517(18) . ?
C74 C73 1.529(18) . ?
C66 C67 1.497(19) . ?
C66 C70 1.564(17) . ?
C47 C48 1.526(18) . ?
C47 C46 1.508(17) . ?
C79 C78 1.533(18) . ?
C79 C80 1.506(17) . ?
C85 C86 1.52(2) . ?
C85 C84 1.498(18) . ?
C7 C8 1.504(18) . ?
C81 C83 1.530(18) . ?
C53 C52 1.502(17) . ?
C50 C51 1.541(17) . ?
C50 C49 1.523(18) . ?
C41 C40 1.521(18) . ?
C41 C42 1.529(19) . ?
C21 C20 1.521(17) . ?
C23 C24 1.464(19) . ?
C2 C3 1.534(18) . ?
C2 C1 1.518(17) . ?
C52 C51 1.523(16) . ?
C32 C31 1.522(17) . ?
C62 C61 1.521(19) . ?
C57 C56 1.518(17) . ?
C34 C35 1.534(18) . ?
C59 C58 1.512(17) . ?
C35 C36 1.57(2) . ?
C27 C28 1.525(15) . ?
C27 C26 1.508(18) . ?
C10 C11 1.537(17) . ?
C73 C72 1.49(2) . ?
C16 C17 1.539(17) . ?
C69 C68 1.515(18) . ?
C11 C12 1.48(2) . ?
C89 C88 1.520(18) . ?
C60 C64 1.509(16) . ?
C60 C61 1.494(18) . ?
C88 C87 1.554(18) . ?
C3 C4 1.522(18) . ?
C4 C5 1.513(17) . ?
C87 C86 1.506(17) . ?
C20 C19 1.524(19) . ?
C68 C67 1.54(2) . ?
C56 C55 1.51(2) . ?
C71 C70 1.53(2) . ?
C18 C17 1.484(19) . ?
C65 C64 1.513(17) . ?
C80 Na0A 3.111(16) 1_455 ?
C5 C6 1.477(19) . ?

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
I1 Mo1 I4 90.36(4) . . ?
Mo2 Mo1 I1 121.44(5) . . ?
Mo2 Mo1 I4 61.20(4) . . ?
Mo2 Mo1 I5 121.03(5) . . ?
Mo2 Mo1 I8 61.38(4) . . ?
Mo3 Mo1 I1 61.41(4) . . ?
Mo3 Mo1 Mo2 90.12(5) . . ?
Mo3 Mo1 Mo4 59.99(4) . . ?
Mo3 Mo1 I4 121.77(5) . . ?
Mo3 Mo1 I5 61.46(4) . . ?
Mo3 Mo1 I8 121.39(5) . . ?
Mo4 Mo1 I1 121.40(5) . . ?
Mo4 Mo1 Mo2 59.77(4) . . ?
Mo4 Mo1 I4 120.95(5) . . ?
Mo4 Mo1 I5 61.27(4) . . ?
Mo4 Mo1 I8 61.42(4) . . ?
Mo5 Mo1 I1 61.37(4) . . ?
Mo5 Mo1 Mo2 60.08(4) . . ?
Mo5 Mo1 Mo3 60.22(4) . . ?
Mo5 Mo1 Mo4 89.94(5) . . ?
Mo5 Mo1 I4 61.55(4) . . ?
Mo5 Mo1 I5 121.67(5) . . ?
Mo5 Mo1 I8 121.45(5) . . ?
I5 Mo1 I1 90.41(4) . . ?
I5 Mo1 I4 176.55(5) . . ?
I5 Mo1 I8 89.48(4) . . ?
I8 Mo1 I1 176.55(5) . . ?
I8 Mo1 I4 89.55(4) . . ?
Cl4 Mo1 I1 87.08(10) . . ?
Cl4 Mo1 Mo2 135.94(10) . . ?
Cl4 Mo1 Mo3 133.93(10) . . ?
Cl4 Mo1 Mo4 135.91(10) . . ?
Cl4 Mo1 Mo5 134.14(10) . . ?
Cl4 Mo1 I4 88.45(10) . . ?
Cl4 Mo1 I5 88.23(10) . . ?
Cl4 Mo1 I8 89.47(10) . . ?
Mo3 I1 Mo1 57.13(3) . . ?
Mo5 I1 Mo1 57.05(3) . . ?
Mo5 I1 Mo3 57.34(3) . . ?
Mo1 Mo2 I3 120.72(5) . . ?
Mo1 Mo2 I4 61.39(4) . . ?
Mo1 Mo2 I6 121.09(5) . . ?
Mo1 Mo2 I8 61.22(4) . . ?
Mo4 Mo2 Mo1 59.98(4) . . ?
Mo4 Mo2 I3 121.72(5) . . ?
Mo4 Mo2 Mo5 89.79(4) . . ?
Mo4 Mo2 I4 121.36(5) . . ?
Mo4 Mo2 I6 61.12(4) . . ?
Mo4 Mo2 I8 61.43(4) . . ?
I3 Mo2 I6 91.05(4) . . ?
I3 Mo2 I8 176.71(5) . . ?
Mo5 Mo2 Mo1 59.62(4) . . ?
Mo5 Mo2 I3 61.12(4) . . ?
Mo5 Mo2 I4 61.48(4) . . ?
Mo5 Mo2 I6 121.52(5) . . ?
Mo5 Mo2 I8 120.83(5) . . ?
I4 Mo2 I3 89.30(4) . . ?
I4 Mo2 I6 176.63(5) . . ?
I4 Mo2 I8 89.57(4) . . ?
Mo6 Mo2 Mo1 89.95(4) . . ?
Mo6 Mo2 Mo4 60.15(4) . . ?
Mo6 Mo2 I3 61.58(4) . . ?
Mo6 Mo2 Mo5 59.95(4) . . ?
Mo6 Mo2 I4 121.41(5) . . ?
Mo6 Mo2 I6 61.56(4) . . ?
Mo6 Mo2 I8 121.57(5) . . ?
I6 Mo2 I8 89.90(4) . . ?
Cl3 Mo2 Mo1 136.90(12) . . ?
Cl3 Mo2 Mo4 134.80(10) . . ?
Cl3 Mo2 I3 87.31(10) . . ?
Cl3 Mo2 Mo5 135.36(10) . . ?
Cl3 Mo2 I4 89.64(11) . . ?
Cl3 Mo2 Mo6 133.15(12) . . ?
Cl3 Mo2 I6 87.03(11) . . ?
Cl3 Mo2 I8 89.60(10) . . ?
Mo3 I2 Mo5 57.26(3) . . ?
Mo3 I2 Mo6 57.45(4) . . ?
Mo5 I2 Mo6 56.90(4) . . ?
Mo1 Mo3 I1 61.46(4) . . ?
Mo1 Mo3 I2 121.34(5) . . ?
Mo1 Mo3 Mo4 60.10(4) . . ?
Mo1 Mo3 Mo5 59.79(4) . . ?
Mo1 Mo3 I5 61.40(4) . . ?
Mo1 Mo3 Mo6 89.71(4) . . ?
Mo1 Mo3 I7 121.50(5) . . ?
I1 Mo3 I5 90.40(4) . . ?
I1 Mo3 I7 176.84(5) . . ?
I2 Mo3 I1 89.62(4) . . ?
I2 Mo3 I5 176.71(5) . . ?
I2 Mo3 I7 89.50(4) . . ?
Mo4 Mo3 I1 121.56(5) . . ?
Mo4 Mo3 I2 121.33(5) . . ?
Mo4 Mo3 Mo5 89.75(4) . . ?
Mo4 Mo3 I5 61.29(4) . . ?
Mo4 Mo3 Mo6 59.81(4) . . ?
Mo4 Mo3 I7 61.40(4) . . ?
Mo5 Mo3 I1 61.25(4) . . ?
Mo5 Mo3 I2 61.57(4) . . ?
Mo5 Mo3 I5 121.18(5) . . ?
Mo5 Mo3 Mo6 59.67(4) . . ?
Mo5 Mo3 I7 120.81(5) . . ?
I5 Mo3 I7 90.31(4) . . ?
Mo6 Mo3 I1 120.90(5) . . ?
Mo6 Mo3 I2 61.54(4) . . ?
Mo6 Mo3 I5 121.10(5) . . ?
Mo6 Mo3 I7 61.16(4) . . ?
Cl6 Mo3 Mo1 133.42(11) . . ?
Cl6 Mo3 I1 87.66(10) . . ?
Cl6 Mo3 I2 89.78(10) . . ?
Cl6 Mo3 Mo4 134.46(10) . . ?
Cl6 Mo3 Mo5 135.74(10) . . ?
Cl6 Mo3 I5 86.94(10) . . ?
Cl6 Mo3 Mo6 136.88(11) . . ?
Cl6 Mo3 I7 89.30(10) . . ?
Mo1 Mo4 I5 61.40(4) . . ?
Mo1 Mo4 I6 121.89(5) . . ?
Mo1 Mo4 I7 121.36(5) . . ?
Mo1 Mo4 I8 61.33(4) . . ?
Mo2 Mo4 Mo1 60.25(4) . . ?
Mo2 Mo4 Mo3 90.35(4) . . ?
Mo2 Mo4 I5 121.63(5) . . ?
Mo2 Mo4 Mo6 59.78(4) . . ?
Mo2 Mo4 I6 61.65(4) . . ?
Mo2 Mo4 I7 121.11(5) . . ?
Mo2 Mo4 I8 61.50(4) . . ?
Mo3 Mo4 Mo1 59.90(4) . . ?
Mo3 Mo4 I5 61.48(4) . . ?
Mo3 Mo4 I6 121.96(5) . . ?
Mo3 Mo4 I7 61.46(4) . . ?
Mo3 Mo4 I8 121.22(5) . . ?
I5 Mo4 I7 90.44(4) . . ?
I5 Mo4 I8 89.51(4) . . ?
Mo6 Mo4 Mo1 89.90(4) . . ?
Mo6 Mo4 Mo3 60.35(4) . . ?
Mo6 Mo4 I5 121.82(5) . . ?
Mo6 Mo4 I6 61.64(4) . . ?
Mo6 Mo4 I7 61.35(4) . . ?
Mo6 Mo4 I8 121.28(5) . . ?
I6 Mo4 I5 175.88(5) . . ?
I6 Mo4 I7 89.58(4) . . ?
I6 Mo4 I8 90.23(4) . . ?
I7 Mo4 I8 176.74(5) . . ?
Cl1 Mo4 Mo1 134.91(10) . . ?
Cl1 Mo4 Mo2 135.28(9) . . ?
Cl1 Mo4 Mo3 134.37(9) . . ?
Cl1 Mo4 I5 87.68(8) . . ?
Cl1 Mo4 Mo6 135.19(10) . . ?
Cl1 Mo4 I6 88.20(8) . . ?
Cl1 Mo4 I7 88.19(9) . . ?
Cl1 Mo4 I8 88.55(9) . . ?
Mo2 I3 Mo6 56.92(3) . . ?
Mo5 I3 Mo2 57.40(3) . . ?
Mo5 I3 Mo6 57.16(3) . . ?
Mo1 Mo5 I1 61.58(4) . . ?
Mo1 Mo5 Mo2 60.29(4) . . ?
Mo1 Mo5 I2 121.15(5) . . ?
Mo1 Mo5 Mo3 59.99(4) . . ?
Mo1 Mo5 I3 121.75(5) . . ?
Mo1 Mo5 I4 61.53(4) . . ?
Mo1 Mo5 Mo6 90.22(5) . . ?
I1 Mo5 I2 89.50(4) . . ?
I1 Mo5 I4 90.46(4) . . ?
Mo2 Mo5 I1 121.86(5) . . ?
Mo2 Mo5 I2 121.35(5) . . ?
Mo2 Mo5 I3 61.48(4) . . ?
Mo2 Mo5 I4 61.25(4) . . ?
Mo3 Mo5 I1 61.42(4) . . ?
Mo3 Mo5 Mo2 90.11(4) . . ?
Mo3 Mo5 I2 61.18(4) . . ?
Mo3 Mo5 I3 121.97(5) . . ?
Mo3 Mo5 I4 121.52(5) . . ?
I3 Mo5 I1 175.88(5) . . ?
I3 Mo5 I2 90.44(4) . . ?
I3 Mo5 I4 89.37(4) . . ?
I4 Mo5 I2 176.76(5) . . ?
Mo6 Mo5 I1 121.76(5) . . ?
Mo6 Mo5 Mo2 59.74(4) . . ?
Mo6 Mo5 I2 61.62(4) . . ?
Mo6 Mo5 Mo3 60.35(4) . . ?
Mo6 Mo5 I3 61.63(4) . . ?
Mo6 Mo5 I4 120.98(5) . . ?
Cl2 Mo5 Mo1 134.42(9) . . ?
Cl2 Mo5 I1 87.62(8) . . ?
Cl2 Mo5 Mo2 135.08(9) . . ?
Cl2 Mo5 I2 88.64(9) . . ?
Cl2 Mo5 Mo3 134.81(10) . . ?
Cl2 Mo5 I3 88.26(8) . . ?
Cl2 Mo5 I4 88.12(9) . . ?
Cl2 Mo5 Mo6 135.37(9) . . ?
Mo1 I4 Mo5 56.92(3) . . ?
Mo2 I4 Mo1 57.41(4) . . ?
Mo2 I4 Mo5 57.27(4) . . ?
Mo1 I5 Mo3 57.14(3) . . ?
Mo4 I5 Mo1 57.32(4) . . ?
Mo4 I5 Mo3 57.24(3) . . ?
Mo2 Mo6 I2 121.78(5) . . ?
Mo2 Mo6 Mo3 90.22(5) . . ?
Mo2 Mo6 Mo4 60.07(4) . . ?
Mo2 Mo6 I3 61.51(4) . . ?
Mo2 Mo6 Mo5 60.31(4) . . ?
Mo2 Mo6 I6 61.55(4) . . ?
Mo2 Mo6 I7 121.53(5) . . ?
Mo3 Mo6 I2 61.01(4) . . ?
Mo3 Mo6 I3 121.18(5) . . ?
Mo3 Mo6 I6 120.90(5) . . ?
Mo3 Mo6 I7 61.35(4) . . ?
Mo4 Mo6 I2 120.83(5) . . ?
Mo4 Mo6 Mo3 59.84(4) . . ?
Mo4 Mo6 I3 121.58(5) . . ?
Mo4 Mo6 I6 61.09(4) . . ?
Mo4 Mo6 I7 61.48(4) . . ?
I3 Mo6 I2 90.13(4) . . ?
I3 Mo6 I6 91.00(4) . . ?
Mo5 Mo6 I2 61.48(4) . . ?
Mo5 Mo6 Mo3 59.98(4) . . ?
Mo5 Mo6 Mo4 89.95(5) . . ?
Mo5 Mo6 I3 61.21(4) . . ?
Mo5 Mo6 I6 121.85(5) . . ?
Mo5 Mo6 I7 121.31(5) . . ?
I6 Mo6 I2 176.56(5) . . ?
I7 Mo6 I2 89.32(4) . . ?
I7 Mo6 I3 176.56(5) . . ?
I7 Mo6 I6 89.36(4) . . ?
Cl5 Mo6 Mo2 132.60(11) . . ?
Cl5 Mo6 I2 89.66(11) . . ?
Cl5 Mo6 Mo3 137.18(11) . . ?
Cl5 Mo6 Mo4 135.53(11) . . ?
Cl5 Mo6 I3 86.47(10) . . ?
Cl5 Mo6 Mo5 134.44(11) . . ?
Cl5 Mo6 I6 87.17(11) . . ?
Cl5 Mo6 I7 90.13(10) . . ?
Mo2 I6 Mo6 56.89(4) . . ?
Mo4 I6 Mo2 57.23(3) . . ?
Mo4 I6 Mo6 57.28(4) . . ?
Mo4 I7 Mo3 57.14(3) . . ?
Mo6 I7 Mo3 57.50(3) . . ?
Mo6 I7 Mo4 57.18(3) . . ?
Mo1 I8 Mo2 57.40(4) . . ?
Mo1 I8 Mo4 57.25(4) . . ?
Mo4 I8 Mo2 57.07(3) . . ?
O70 Na1 O11W 107.1(4) . . ?
O70 Na1 O14W 81.5(5) . . ?
O70 Na1 O13W 157.3(5) . . ?
O17 Na1 O70 73.7(3) . . ?
O17 Na1 O11W 86.8(4) . . ?
O17 Na1 O12W 172.0(5) . . ?
O17 Na1 O14W 89.4(5) . . ?
O17 Na1 O13W 88.1(4) . . ?
O12W Na1 O70 99.0(4) . . ?
O12W Na1 O11W 92.2(4) . . ?
O12W Na1 O14W 92.9(5) . . ?
O12W Na1 O13W 99.8(5) . . ?
O14W Na1 O11W 169.2(5) . . ?
O14W Na1 O13W 84.9(5) . . ?
O13W Na1 O11W 84.9(4) . . ?
O47 Na3 O48 67.0(4) 1_556 1_556 ?
O47 Na3 O6W 87.9(6) 1_556 . ?
O47 Na3 O8W 102.7(6) 1_556 . ?
O7W Na3 O48 80.1(6) . 1_556 ?
O7W Na3 O47 99.3(6) . 1_556 ?
O7W Na3 O6W 169.8(7) . . ?
O7W Na3 O8W 85.1(7) . . ?
O7W Na3 O5W 86.1(8) . . ?
O6W Na3 O48 109.5(5) . 1_556 ?
O6W Na3 O8W 86.2(6) . . ?
O8W Na3 O48 160.1(6) . 1_556 ?
O5W Na3 O48 103.2(7) . 1_556 ?
O5W Na3 O47 167.5(8) . 1_556 ?
O5W Na3 O6W 88.3(8) . . ?
O5W Na3 O8W 88.9(8) . . ?
O39 Na4 O94 87.8(6) . . ?
O50 Na4 O39 77.7(5) . . ?
O50 Na4 O94 112.1(7) . . ?
O104 Na4 O39 169.4(10) . . ?
O104 Na4 O50 92.2(8) . . ?
O104 Na4 O94 92.9(9) . . ?
O107 Na4 O39 78.3(8) . . ?
O107 Na4 O50 96.8(9) . . ?
O107 Na4 O94 144.5(10) . . ?
O107 Na4 O104 106.5(11) . . ?
O6 Na5 O18 172.3(7) 2_656 . ?
O19 Na5 O18 59.3(6) . . ?
O19 Na5 O6 128.0(8) . 2_656 ?
O19 Na5 O16W 139.3(9) . . ?
O16W Na5 O18 82.9(6) . . ?
O16W Na5 O6 89.4(6) . 2_656 ?
O17W Na5 O18 86.7(8) . . ?
O17W Na5 O6 93.1(8) . 2_656 ?
O17W Na5 O19 75.3(9) . . ?
O17W Na5 O16W 89.0(9) . . ?
O15W Na5 O18 94.2(10) . . ?
O15W Na5 O6 86.5(10) . 2_656 ?
O15W Na5 O19 101.5(11) . . ?
O15W Na5 O16W 95.4(11) . . ?
O15W Na5 O17W 175.6(14) . . ?
O12 Na6 O49 128.4(3) 1_554 . ?
O12 Na6 O69 86.1(3) 1_554 1_554 ?
O31 Na6 O12 76.4(3) . 1_554 ?
O31 Na6 O63 142.5(4) . 1_554 ?
O31 Na6 O44 75.1(3) . . ?
O31 Na6 O49 85.6(3) . . ?
O31 Na6 O69 129.1(4) . 1_554 ?
O63 Na6 O12 76.7(3) 1_554 1_554 ?
O63 Na6 O44 139.4(4) 1_554 . ?
O63 Na6 O49 91.1(3) 1_554 . ?
O63 Na6 O69 74.1(3) 1_554 1_554 ?
O44 Na6 O12 141.7(4) . 1_554 ?
O44 Na6 O49 74.1(3) . . ?
O44 Na6 O69 92.4(3) . 1_554 ?
O69 Na6 O49 138.7(3) 1_554 . ?
C15 O12 Na6 129.8(7) . 1_556 ?
C19 O15 C16 117.6(9) . . ?
C38 O31 Na6 129.0(7) . . ?
C76 O63 Na6 140.5(7) . 1_556 ?
C25 O20 C22 120.8(9) . . ?
C53 O44 Na6 141.7(7) . . ?
C96 O49 Na6 156.5(7) . . ?
C37 O34 C41 116.2(9) . . ?
C81 O70 Na1 140.8(7) . . ?
C25 O21 C29 113.1(9) . . ?
C77 O65 C73 116.2(9) . . ?
C7 O5 C4 117.3(9) . . ?
C20 O17 Na1 131.1(8) . . ?
C1 O38 C46 119.0(9) . . ?
C43 O33 C40 116.7(9) . . ?
C95 O79 C91 113.4(9) . . ?
C95 O43 C51 115.9(9) . . ?
C37 O28 C34 115.6(9) . . ?
C89 O76 C90 118.5(9) . . ?
C59 O48 Na3 126.8(7) . 1_554 ?
C59 O48 C56 114.0(9) . . ?
C56 O48 Na3 111.5(8) . 1_554 ?
C59 O51 C60 117.7(9) . . ?
C69 O61 C74 117.8(9) . . ?
C77 O64 C78 117.3(9) . . ?
C32 O22 C28 118.8(9) . . ?
C32 O26 C35 112.2(9) . . ?
C69 O60 C70 114.5(10) . . ?
C7 O8 C11 114.9(10) . . ?
C82 O69 Na6 153.5(7) . 1_556 ?
C89 O74 C85 115.0(9) . . ?
C44 O39 Na4 134.0(8) . . ?
C43 O36 C47 114.4(9) . . ?
C23 O18 Na5 105.4(8) . . ?
C19 O18 Na5 114.0(8) . . ?
C19 O18 C23 114.1(10) . . ?
C54 O45 C50 115.6(9) . . ?
C8 O6 Na5 115.8(8) . 2_646 ?
C54 O46 C57 116.9(9) . . ?
C13 O11 C17 114.0(9) . . ?
C83 O71 C86 116.9(10) . . ?
C10 O10 C13 118.8(10) . . ?
C79 O68 Na0A 115.0(7) . 1_455 ?
C83 O68 C79 115.6(9) . . ?
C83 O68 Na0A 124.6(7) . 1_455 ?
C63 O55 C64 114.9(9) . . ?
C1 O1 C5 114.6(9) . . ?
C58 O50 Na4 142.4(9) . . ?
C66 O56 C63 117.9(10) . . ?
C18 O14 Na0A 115.3(9) . . ?
C55 O47 Na3 107.2(10) . 1_554 ?
C24 O19 Na5 125.7(11) . . ?
C80 O67 Na0A 105.4(8) . 1_455 ?
O29 C33 C34 109.9(10) . . ?
O29 C33 C31 108.8(10) . . ?
C34 C33 C31 108.3(10) . . ?
O21 C29 C28 108.8(10) . . ?
O21 C29 C30 107.2(10) . . ?
C28 C29 C30 114.9(11) . . ?
O55 C63 O56 110.4(10) . . ?
O55 C63 C62 108.7(11) . . ?
O56 C63 C62 106.3(10) . . ?
O40 C45 C44 109.3(10) 2_645 . ?
O40 C45 C46 111.4(10) 2_645 . ?
C44 C45 C46 109.4(10) . . ?
O32 C39 C38 110.2(10) . . ?
O32 C39 C40 110.0(10) . . ?
C38 C39 C40 108.8(9) . . ?
O12 C15 C14 114.5(10) . . ?
O12 C15 C13 110.6(10) . . ?
C13 C15 C14 110.2(9) . . ?
O49 C96 C57 108.0(10) . . ?
O49 C96 C58 110.0(10) . . ?
C57 C96 C58 109.1(10) . . ?
O69 C82 C81 110.5(10) . . ?
O69 C82 C78 110.0(10) . . ?
C78 C82 C81 108.5(9) . . ?
O77 C94 C93 111.4(10) . . ?
O77 C94 C90 108.9(10) . . ?
C90 C94 C93 110.0(10) . . ?
O13 C14 C15 110.2(10) . . ?
O13 C14 C16 111.7(10) . . ?
C16 C14 C15 108.4(10) . . ?
O45 C54 C53 110.5(10) . . ?
O46 C54 O45 112.2(10) . . ?
O46 C54 C53 109.6(10) . . ?
O79 C91 C90 108.5(10) . . ?
O79 C91 C92 106.1(10) . . ?
C90 C91 C92 113.8(11) . . ?
O79 C95 C93 109.8(9) . . ?
O43 C95 O79 110.8(9) . . ?
O43 C95 C93 108.4(9) . . ?
O20 C25 O21 109.1(9) . . ?
O20 C25 C26 107.1(10) . . ?
O21 C25 C26 109.8(10) . . ?
O33 C43 O36 111.0(10) . . ?
O33 C43 C44 109.3(9) . . ?
O36 C43 C44 110.9(10) . . ?
O31 C38 C39 114.0(9) . . ?
O31 C38 C37 109.8(9) . . ?
C39 C38 C37 110.2(10) . . ?
O63 C76 C75 112.0(10) . . ?
O63 C76 C77 111.3(10) . . ?
C77 C76 C75 111.8(10) . . ?
O20 C22 C21 106.7(10) . . ?
O20 C22 C23 110.9(10) . . ?
C21 C22 C23 112.1(11) . . ?
O7 C9 C8 110.3(10) . . ?
O7 C9 C10 109.4(9) . . ?
C10 C9 C8 109.1(10) . . ?
O61 C74 C75 106.8(10) . . ?
O61 C74 C73 110.2(10) . . ?
C75 C74 C73 110.4(11) . . ?
O56 C66 C67 108.3(11) . . ?
O56 C66 C70 109.2(11) . . ?
C67 C66 C70 108.8(11) . . ?
O36 C47 C48 105.5(10) . . ?
O36 C47 C46 110.2(10) . . ?
C46 C47 C48 112.6(11) . . ?
O68 C79 C78 109.6(10) . . ?
O68 C79 C80 105.7(10) . . ?
C80 C79 C78 114.2(11) . . ?
O2AA C93 C94 111.1(10) . . ?
O2AA C93 C95 109.0(9) . . ?
C94 C93 C95 112.7(10) . . ?
O74 C85 C86 111.0(11) . . ?
O74 C85 C84 105.3(11) . . ?
C84 C85 C86 115.6(12) . . ?
O5 C7 O8 111.0(10) . . ?
O5 C7 C8 108.8(10) . . ?
O8 C7 C8 110.3(10) . . ?
O70 C81 C82 110.5(9) . . ?
O70 C81 C83 110.3(10) . . ?
C82 C81 C83 113.1(10) . . ?
O6 C8 C9 112.0(10) . . ?
O6 C8 C7 110.6(10) . . ?
C7 C8 C9 112.5(10) . . ?
O44 C53 C54 109.4(10) . . ?
O44 C53 C52 112.3(10) . . ?
C52 C53 C54 110.6(10) . . ?
O45 C50 C51 109.8(10) . . ?
O45 C50 C49 106.1(11) . . ?
C49 C50 C51 114.1(11) . . ?
O34 C41 C40 109.5(10) . . ?
O34 C41 C42 106.3(10) . . ?
C40 C41 C42 114.0(11) . . ?
O62 C75 C76 109.0(10) . . ?
O62 C75 C74 112.4(11) . . ?
C74 C75 C76 108.8(10) . . ?
O16 C21 C22 113.8(10) . . ?
O16 C21 C20 108.0(10) . . ?
C22 C21 C20 110.4(11) . . ?
O18 C23 C22 108.9(10) . . ?
O18 C23 C24 107.0(12) . . ?
C24 C23 C22 114.5(12) . . ?
O3 C2 C3 110.9(10) . . ?
O3 C2 C1 109.6(10) . . ?
C1 C2 C3 110.2(10) . . ?
O42 C52 C53 108.8(10) . . ?
O42 C52 C51 109.9(9) . . ?
C53 C52 C51 109.7(10) . . ?
O22 C32 C31 107.5(9) . . ?
O26 C32 O22 113.4(10) . . ?
O26 C32 C31 113.5(10) . . ?
O54 C62 C63 108.9(11) . . ?
O54 C62 C61 111.6(11) . . ?
C61 C62 C63 112.4(11) . . ?
O46 C57 C96 109.8(9) . . ?
O46 C57 C56 108.5(10) . . ?
C96 C57 C56 110.1(10) . . ?
O28 C34 C33 108.2(9) . . ?
O28 C34 C35 110.5(10) . . ?
C33 C34 C35 108.7(10) . . ?
O48 C59 C58 110.5(10) . . ?
O51 C59 O48 110.8(10) . . ?
O51 C59 C58 109.1(10) . . ?
O26 C35 C34 107.8(11) . . ?
O26 C35 C36 103.9(12) . . ?
C34 C35 C36 109.3(12) . . ?
O71 C83 C81 109.3(9) . . ?
O68 C83 O71 112.0(10) . . ?
O68 C83 C81 109.5(10) . . ?
O23 C27 C28 112.3(10) . . ?
O23 C27 C26 111.1(10) . . ?
C26 C27 C28 109.9(10) . . ?
O22 C28 C29 112.2(10) . . ?
O22 C28 C27 107.6(10) . . ?
C29 C28 C27 111.6(10) . . ?
O64 C78 C82 109.2(9) . . ?
O64 C78 C79 109.6(10) . . ?
C82 C78 C79 109.8(10) . . ?
O37 C48 C47 110.2(11) . . ?
O43 C51 C50 111.0(10) . . ?
O43 C51 C52 107.6(9) . . ?
C52 C51 C50 109.4(10) . . ?
O10 C10 C9 109.1(10) . . ?
O10 C10 C11 109.2(10) . . ?
C9 C10 C11 109.4(10) . . ?
O65 C73 C74 107.6(11) . . ?
O65 C73 C72 105.6(11) . . ?
C72 C73 C74 115.2(12) . . ?
O39 C44 C45 112.0(10) . . ?
O39 C44 C43 109.2(10) . . ?
C43 C44 C45 110.6(10) . . ?
O38 C46 C45 107.0(9) . . ?
O38 C46 C47 110.2(10) . . ?
C47 C46 C45 110.6(10) . . ?
O11 C13 O10 111.8(10) . . ?
O11 C13 C15 112.5(11) . . ?
O10 C13 C15 109.1(10) . . ?
O15 C16 C14 107.7(10) . . ?
O15 C16 C17 111.5(10) . . ?
C14 C16 C17 109.7(10) . . ?
O61 C69 O60 111.2(11) . . ?
O61 C69 C68 109.0(10) . . ?
O60 C69 C68 110.4(10) . . ?
O8 C11 C10 107.5(11) . . ?
O8 C11 C12 106.0(11) . . ?
C12 C11 C10 116.0(11) . . ?
O76 C90 C94 106.9(10) . . ?
O76 C90 C91 110.0(10) . . ?
C91 C90 C94 109.3(10) . . ?
O76 C89 O74 112.6(11) . . ?
O76 C89 C88 106.7(10) . . ?
O74 C89 C88 110.9(10) . . ?
O51 C60 C64 110.6(10) . . ?
O51 C60 C61 107.0(10) . . ?
C61 C60 C64 111.1(10) . . ?
O73 C88 C89 111.6(10) . . ?
O73 C88 C87 111.8(10) . . ?
C89 C88 C87 108.6(11) . . ?
O4 C3 C2 111.1(10) . . ?
O4 C3 C4 109.4(10) . . ?
C4 C3 C2 108.5(10) . . ?
O50 C58 C96 111.5(11) . . ?
O50 C58 C59 110.7(10) . . ?
C59 C58 C96 112.2(10) . . ?
O5 C4 C3 106.5(10) . . ?
O5 C4 C5 111.1(10) . . ?
C5 C4 C3 111.9(10) . . ?
O34 C37 O28 111.3(10) . . ?
O34 C37 C38 111.3(10) . . ?
O28 C37 C38 106.8(9) . . ?
O72 C87 C88 110.9(10) . . ?
O72 C87 C86 107.8(10) . . ?
C86 C87 C88 109.3(10) . . ?
O17 C20 C21 113.3(11) . . ?
O17 C20 C19 109.8(10) . . ?
C21 C20 C19 109.0(10) . . ?
O33 C40 C39 109.4(9) . . ?
O33 C40 C41 110.4(10) . . ?
C39 C40 C41 110.4(10) . . ?
O30 C31 C33 111.9(10) . . ?
O30 C31 C32 111.9(10) . . ?
C32 C31 C33 110.0(10) . . ?
O59 C68 C69 110.4(11) . . ?
O59 C68 C67 109.7(12) . . ?
C69 C68 C67 110.7(12) . . ?
O48 C56 C57 108.9(10) . . ?
O48 C56 C55 104.1(11) . . ?
C55 C56 C57 113.2(12) . . ?
O9 C12 C11 115.0(13) . . ?
O57 C71 C70 111.2(15) . . ?
O14 C18 C17 112.7(13) . . ?
O52 C65 C64 111.3(10) . . ?
O78 C92 C91 110.6(11) . . ?
O24 C26 C25 109.8(10) . . ?
O24 C26 C27 110.4(10) . . ?
C25 C26 C27 113.4(10) . . ?
O38 C1 O1 111.7(9) . . ?
O38 C1 C2 106.5(10) . . ?
O1 C1 C2 110.4(10) . . ?
O55 C64 C60 109.2(10) . . ?
O55 C64 C65 107.4(10) . . ?
C60 C64 C65 115.1(11) . . ?
O15 C19 O18 111.8(10) . . ?
O15 C19 C20 108.8(11) . . ?
O18 C19 C20 111.8(11) . . ?
O47 C55 C56 111.0(12) . . ?
O67 C80 C79 109.9(11) . . ?
O67 C80 Na0A 48.8(7) . 1_455 ?
C79 C80 Na0A 85.2(8) . 1_455 ?
O53 C61 C62 108.7(11) . . ?
O53 C61 C60 111.0(11) . . ?
C60 C61 C62 108.1(11) . . ?
O35 C42 C41 108.1(12) . . ?
O25 C30 C29 107.8(13) . . ?
O11 C17 C16 107.0(10) . . ?
O11 C17 C18 107.5(11) . . ?
C18 C17 C16 112.0(12) . . ?
O71 C86 C85 110.0(11) . . ?
O71 C86 C87 107.8(10) . . ?
C87 C86 C85 109.7(11) . . ?
O19 C24 C23 110.7(15) . . ?
O58 C67 C66 109.3(11) . . ?
O58 C67 C68 109.2(12) . . ?
C66 C67 C68 109.4(11) . . ?
O41 C49 C50 112.2(12) . . ?
O1 C5 C4 108.1(10) . . ?
O1 C5 C6 106.3(11) . . ?
C6 C5 C4 115.5(12) . . ?
O65 C77 C76 110.3(11) . . ?
O64 C77 O65 112.4(11) . . ?
O64 C77 C76 107.9(10) . . ?
O2 C6 C5 113.5(14) . . ?
O66 C72 C73 113.1(16) . . ?
O27 C36 C35 108.2(15) . . ?
O75 C84 C85 110.8(14) . . ?
O60 C70 C66 109.8(11) . . ?
O60 C70 C71 106.2(11) . . ?
C71 C70 C66 110.6(12) . . ?
O68 Na0A O28W 167.0(5) 1_655 . ?
O68 Na0A C80 48.4(3) 1_655 1_655 ?
O14 Na0A O68 97.9(4) . 1_655 ?
O14 Na0A O28W 94.3(4) . . ?
O14 Na0A O26W 86.4(5) . . ?
O14 Na0A O67 90.0(5) . 1_655 ?
O14 Na0A C80 79.2(4) . 1_655 ?
O27W Na0A O68 84.6(4) . 1_655 ?
O27W Na0A O14 170.0(5) . . ?
O27W Na0A O28W 84.1(5) . . ?
O27W Na0A O26W 84.1(5) . . ?
O27W Na0A O67 99.9(5) . 1_655 ?
O27W Na0A C80 109.3(5) . 1_655 ?
O28W Na0A C80 130.8(5) . 1_655 ?
O26W Na0A O68 86.2(4) . 1_655 ?
O26W Na0A O28W 98.9(5) . . ?
O26W Na0A O67 153.9(5) . 1_655 ?
O26W Na0A C80 128.7(5) . 1_655 ?
O67 Na0A O68 68.6(4) 1_655 1_655 ?
O67 Na0A O28W 107.2(5) 1_655 . ?
O67 Na0A C80 25.8(4) 1_655 1_655 ?
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_job
_database_code_depnum_ccdc_archive 'CCDC 1987554'
loop_
_audit_author_name
_audit_author_address
'clement falaise'
;university of Versailles
France
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_job                 
;
PROBLEM: Short Inter D...A Contact  O10W     ..O10W     .       2.07 Ang.
RESPONSE: This alert is due to disordered water molecules which have been refined with a partial occupancy
;
# Added during the CSD deposition process: Monday 02 March 2020 06:14 AM
# end Validation Reply Form

_audit_creation_date             2020-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br8 Cl6 Mo6, 3(C48 H56 O40), 22(O)'
_chemical_formula_sum            'C144 H168 Br8 Cl6 Mo6 Na4 O138'
_chemical_formula_weight         5626.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   23.715(2)
_cell_length_b                   23.715(2)
_cell_length_c                   56.802(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31945(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6450
_cell_measurement_temperature    200
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             11256
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1861
_diffrn_reflns_av_unetI/netI     0.2521
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            68002
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.067
_diffrn_reflns_theta_min         0.930
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'bruker D8 Advance'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7766
_reflns_number_total             17521
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         2.613
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.307
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         17521
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.2301
_refine_ls_R_factor_gt           0.1011
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1986P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2643
_refine_ls_wR_factor_ref         0.3499
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.82(3)
 0.18(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O30) = Uanis(C34) = Uanis(C33) = Uanis(O29) = Uanis(C32) = Uanis(C30) =
Uanis(C31) = Uanis(C29) = Uanis(C28) = Uanis(C35) = Uanis(O25) = Uanis(C36) =
Uanis(O24) = Uanis(O27) = Uanis(O26) = Uanis(O23) = Uanis(C27) = Uanis(C26) =
Uanis(O22) = Uanis(O21) = Uanis(C25) = Uanis(O28)
Uanis(O11) = Uanis(C13) = Uanis(C14) = Uanis(O12) = Uanis(C15) = Uanis(O13) =
Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(O16) = Uanis(O15) = Uanis(O14) =
Uanis(C20) = Uanis(O20) = Uanis(C21) = Uanis(C19) = Uanis(O17) = Uanis(C22) =
Uanis(O18) = Uanis(C23) = Uanis(C24) = Uanis(O19)
Uanis(C1) = Uanis(O1) = Uanis(C2) = Uanis(O2) = Uanis(C3) = Uanis(C5) =
Uanis(O3) = Uanis(O4) = Uanis(C6) = Uanis(C4) = Uanis(C8) = Uanis(O6) =
Uanis(O5) = Uanis(C7) = Uanis(O7) = Uanis(C11) = Uanis(C12) = Uanis(O8) =
Uanis(C10) = Uanis(C9) = Uanis(O9) = Uanis(O10)
4. Others
 Fixed Sof: O8W(0.5) O7W(0.5) O10W(0.25) O1W(0.25) O11W(0.5) O6W(0.25) O2W(0.25)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C27(H27), C12(H12), C32(H32), C22(H22), C7(H7), C11(H11),
 C33(H33), C6(H6), C16(H16), C30(H30), C31(H31), C14(H14), C4(H4), C18(H18),
 C5(H5), C9(H9), C20(H20), C34(H34), C17(H17), C23(H23), C13(H13), C29(H29),
 C2(H2), C28(H28), C19(H19), C15(H15), C35(H35), C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C36(H36A,H36B), C10(H10A,H10B), C21(H21A,H21B), C8(H8A,H8B),
 C24(H24A,H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.48145(6) -0.57642(6) 0.63295(3) 0.0138(3) Uani 1 1 d . . . . .
Mo2 Mo 0.500000 -0.500000 0.66563(6) 0.0137(8) Uani 1 4 d S T P . .
Mo3 Mo 0.500000 -0.500000 0.60024(6) 0.0180(8) Uani 1 4 d S T P . .
Br1 Br 0.40601(9) -0.55737(9) 0.66527(4) 0.0244(5) Uani 1 1 d . . . . .
Br2 Br 0.55739(9) -0.59388(9) 0.60004(4) 0.0267(6) Uani 1 1 d . . . . .
Cl1 Cl 0.3237(2) -0.4581(2) 0.63295(12) 0.0322(12) Uani 1 1 d . . . . .
Cl2 Cl 0.500000 -0.500000 0.7097(2) 0.053(4) Uani 1 4 d S T P . .
Cl3 Cl 0.500000 -0.500000 0.5564(2) 0.063(5) Uani 1 4 d S T P . .
O1 O 0.7840(7) -0.3529(7) 0.6578(3) 0.0390(11) Uani 1 1 d . . . . .
O29 O 0.8137(7) -0.5530(7) 0.6091(3) 0.0336(10) Uani 1 1 d . . . . .
O28 O 0.7374(7) -0.5803(7) 0.5734(3) 0.0336(10) Uani 1 1 d . . . . .
O4 O 0.5990(7) -0.1971(7) 0.6586(3) 0.0390(11) Uani 1 1 d . U . . .
O8 O 0.4758(7) -0.1955(7) 0.6571(3) 0.0390(11) Uani 1 1 d . . . . .
O23 O 0.6074(7) -0.7239(7) 0.5743(3) 0.0336(10) Uani 1 1 d . . . . .
O13 O 0.9913(8) -0.2481(7) 0.6563(3) 0.0473(12) Uani 1 1 d . . . . .
O7 O 0.5360(7) -0.2526(7) 0.6921(3) 0.0390(11) Uani 1 1 d . . . . .
O30 O 0.7925(7) -0.4313(7) 0.6100(3) 0.0336(10) Uani 1 1 d . . . . .
O24 O 0.6865(7) -0.7086(7) 0.5482(2) 0.0336(10) Uani 1 1 d . . . . .
O27 O 0.7546(7) -0.6580(7) 0.6108(3) 0.0336(10) Uani 1 1 d . . . . .
O16 O 0.8367(7) -0.2453(7) 0.6178(3) 0.0473(12) Uani 1 1 d . . . . .
O2 O 0.6990(7) -0.3576(7) 0.6928(3) 0.0390(11) Uani 1 1 d . . . . .
O17 O 0.8196(8) -0.1651(8) 0.6552(3) 0.0473(12) Uani 1 1 d . . . . .
O5 O 0.6086(7) -0.2450(7) 0.7188(3) 0.0390(11) Uani 1 1 d . . . . .
O14 O 0.9201(7) -0.2697(7) 0.6830(3) 0.0473(12) Uani 1 1 d . . . . .
O9 O 0.4007(7) -0.2389(7) 0.7184(3) 0.0390(11) Uani 1 1 d . . . . .
O22 O 0.4789(7) -0.7815(7) 0.5464(3) 0.0336(10) Uani 1 1 d . . . . .
O11 O 1.1698(7) -0.2580(8) 0.6189(3) 0.0473(12) Uani 1 1 d . . . . .
O3 O 0.6901(7) -0.2781(7) 0.6563(3) 0.0390(11) Uani 1 1 d . . . . .
O18 O 0.7499(7) -0.1309(7) 0.6824(3) 0.0473(12) Uani 1 1 d . . . . .
O26 O 0.6770(7) -0.7523(7) 0.6095(3) 0.0336(10) Uani 1 1 d . . . . .
O15 O 0.9389(8) -0.3073(7) 0.6198(3) 0.0473(12) Uani 1 1 d . . . . .
O20 O 0.8276(7) -0.2406(7) 0.7128(3) 0.0473(12) Uani 1 1 d . . . . .
O12 O 1.0554(8) -0.2940(8) 0.6203(3) 0.0473(12) Uani 1 1 d . . . . .
O10 O 0.4873(7) -0.1993(7) 0.7480(3) 0.0390(11) Uani 1 1 d . . . . .
C1 C 0.7876(11) -0.3898(11) 0.6784(4) 0.0390(11) Uani 1 1 d . U . . .
H1 H 0.828438 -0.392304 0.682695 0.047 Uiso 1 1 calc R . . . .
C3 C 0.6736(11) -0.2999(11) 0.6953(4) 0.0390(11) Uani 1 1 d . . . . .
H3 H 0.704297 -0.273468 0.700199 0.047 Uiso 1 1 calc R . . . .
C27 C 0.5635(10) -0.7637(10) 0.5706(4) 0.0336(10) Uani 1 1 d . . . . .
H27 H 0.579463 -0.800903 0.565665 0.040 Uiso 1 1 calc R . . . .
C12 C 0.4457(10) -0.2313(11) 0.6745(4) 0.0390(11) Uani 1 1 d . . . . .
H12 H 0.444691 -0.271011 0.668646 0.047 Uiso 1 1 calc R . . . .
O9W O 0.8882(9) -0.3360(9) 0.7307(4) 0.069(6) Uiso 1 1 d . . . . .
C32 C 0.7890(10) -0.5519(10) 0.5669(4) 0.0336(10) Uani 1 1 d . . . . .
H32 H 0.817886 -0.581551 0.563502 0.040 Uiso 1 1 calc R . . . .
C22 C 0.7593(11) -0.1624(12) 0.6609(5) 0.0473(12) Uani 1 1 d . . . . .
H22 H 0.744784 -0.201650 0.663086 0.057 Uiso 1 1 calc R . . . .
C7 C 0.5844(10) -0.2179(11) 0.6992(4) 0.0390(11) Uani 1 1 d . . . . .
H7 H 0.572596 -0.178524 0.703066 0.047 Uiso 1 1 calc R . . . .
C11 C 0.4809(10) -0.2288(11) 0.6961(4) 0.0390(11) Uani 1 1 d . . . . .
H11 H 0.485370 -0.188448 0.700931 0.047 Uiso 1 1 calc R . . . .
O21 O 0.5815(7) -0.7874(6) 0.5201(3) 0.0336(10) Uani 1 1 d . . . . .
C33 C 0.8089(10) -0.5189(10) 0.5892(4) 0.0336(10) Uani 1 1 d . . . . .
H33 H 0.847404 -0.503835 0.585708 0.040 Uiso 1 1 calc R . . . .
O25 O 0.7568(7) -0.6461(6) 0.5194(3) 0.0336(10) Uani 1 1 d . . . . .
O5W O 0.9058(9) -0.4113(9) 0.6060(4) 0.075(6) Uiso 1 1 d . . . . .
C6 C 0.6253(10) -0.2189(11) 0.6789(4) 0.0390(11) Uani 1 1 d . . . . .
H6 H 0.657577 -0.193581 0.682919 0.047 Uiso 1 1 calc R . . . .
C16 C 0.9422(12) -0.2907(12) 0.6628(5) 0.0473(12) Uani 1 1 d . . . . .
H16 H 0.957866 -0.329292 0.665476 0.057 Uiso 1 1 calc R . . . .
C30 C 0.7334(10) -0.6394(10) 0.5695(4) 0.0336(10) Uani 1 1 d . . . . .
H30 H 0.770803 -0.655883 0.565180 0.040 Uiso 1 1 calc R . . . .
C31 C 0.7123(10) -0.6628(10) 0.5926(4) 0.0336(10) Uani 1 1 d . . . . .
H31 H 0.676669 -0.643509 0.597522 0.040 Uiso 1 1 calc R . . . .
C14 C 1.0767(11) -0.2608(12) 0.6381(5) 0.0473(12) Uani 1 1 d . . . . .
H14 H 1.071142 -0.220685 0.633166 0.057 Uiso 1 1 calc R . . . .
C4 C 0.6293(11) -0.3033(11) 0.7161(4) 0.0390(11) Uani 1 1 d . U . . .
H4 H 0.597531 -0.328896 0.711691 0.047 Uiso 1 1 calc R . . . .
C18 C 0.8746(11) -0.2387(11) 0.6371(5) 0.0473(12) Uani 1 1 d . U . . .
H18 H 0.901903 -0.208751 0.632286 0.057 Uiso 1 1 calc R . . . .
C5 C 0.6494(11) -0.2788(11) 0.6738(4) 0.0390(11) Uani 1 1 d . . . . .
H5 H 0.617856 -0.304170 0.668912 0.047 Uiso 1 1 calc R . . . .
O4W O 0.9225(11) -0.5885(11) 0.6096(5) 0.093(8) Uiso 1 1 d . . . . .
C9 C 0.4496(10) -0.2614(11) 0.7163(4) 0.0390(11) Uani 1 1 d . . . . .
H9 H 0.444001 -0.301042 0.710778 0.047 Uiso 1 1 calc R . . . .
C20 C 0.8938(11) -0.2176(12) 0.6799(5) 0.0473(12) Uani 1 1 d . U . . .
H20 H 0.923160 -0.189110 0.675592 0.057 Uiso 1 1 calc R . . . .
C34 C 0.7692(11) -0.4675(10) 0.5919(4) 0.0336(10) Uani 1 1 d . . . . .
H34 H 0.731156 -0.480883 0.597027 0.040 Uiso 1 1 calc R . . . .
C17 C 0.9081(11) -0.2897(11) 0.6409(5) 0.0473(12) Uani 1 1 d . . . . .
H17 H 0.879362 -0.320017 0.643265 0.057 Uiso 1 1 calc R . . . .
C23 C 0.7704(12) -0.0761(11) 0.6803(5) 0.0473(12) Uani 1 1 d . . . . .
H23 H 0.810825 -0.076647 0.675242 0.057 Uiso 1 1 calc R . . . .
C13 C 1.1352(11) -0.2706(12) 0.6385(4) 0.0473(12) Uani 1 1 d . . . . .
H13 H 1.139705 -0.312007 0.641293 0.057 Uiso 1 1 calc R . . . .
C29 C 0.7022(11) -0.7267(10) 0.5894(4) 0.0336(10) Uani 1 1 d . . . . .
H29 H 0.739335 -0.745371 0.586438 0.040 Uiso 1 1 calc R . . . .
C2 C 0.7576(10) -0.3639(11) 0.6993(4) 0.0390(11) Uani 1 1 d . U . . .
H2 H 0.774438 -0.326476 0.703319 0.047 Uiso 1 1 calc R . . . .
C28 C 0.6651(10) -0.7369(10) 0.5690(4) 0.0336(10) Uani 1 1 d . . . . .
H28 H 0.666730 -0.778248 0.565622 0.040 Uiso 1 1 calc R . . . .
C19 C 0.8461(12) -0.2172(12) 0.6603(5) 0.0473(12) Uani 1 1 d . . . . .
H19 H 0.816340 -0.244867 0.664938 0.057 Uiso 1 1 calc R . . . .
C15 C 1.0470(11) -0.2682(12) 0.6602(5) 0.0473(12) Uani 1 1 d . . . . .
H15 H 1.046612 -0.308821 0.664956 0.057 Uiso 1 1 calc R . . . .
C35 C 0.6891(10) -0.6509(10) 0.5504(4) 0.0336(10) Uani 1 1 d . . . . .
H35 H 0.651585 -0.634879 0.554901 0.040 Uiso 1 1 calc R . . . .
C25 C 0.5622(10) -0.7377(10) 0.5264(4) 0.0336(10) Uani 1 1 d . . . . .
H25A H 0.538198 -0.722523 0.513636 0.040 Uiso 1 1 calc R . . . .
H25B H 0.594445 -0.711602 0.528475 0.040 Uiso 1 1 calc R . . . .
O6 O 0.6910(7) -0.2808(7) 0.7476(3) 0.0390(11) Uani 1 1 d . . . . .
O8W O 0.9394(16) -0.4325(16) 0.7066(6) 0.052(10) Uiso 0.5 1 d . . . . .
C36 C 0.7113(10) -0.6245(10) 0.5268(4) 0.0336(10) Uani 1 1 d . U . . .
H36A H 0.681919 -0.629031 0.514520 0.040 Uiso 1 1 calc R . . . .
H36B H 0.717205 -0.583541 0.529150 0.040 Uiso 1 1 calc R . . . .
C10 C 0.4706(10) -0.2639(10) 0.7401(4) 0.0390(11) Uani 1 1 d . . . . .
H10A H 0.504181 -0.288661 0.740962 0.047 Uiso 1 1 calc R . . . .
H10B H 0.441327 -0.279272 0.750781 0.047 Uiso 1 1 calc R . . . .
C26 C 0.5254(10) -0.7391(10) 0.5510(4) 0.0336(10) Uani 1 1 d . U . . .
H26 H 0.510117 -0.701133 0.555188 0.040 Uiso 1 1 calc R . . . .
C21 C 0.8632(11) -0.1973(11) 0.7024(5) 0.0473(12) Uani 1 1 d . . . . .
H21A H 0.891689 -0.185149 0.714064 0.057 Uiso 1 1 calc R . . . .
H21B H 0.839720 -0.164114 0.698405 0.057 Uiso 1 1 calc R . . . .
C8 C 0.6558(11) -0.3226(11) 0.7397(4) 0.0390(11) Uani 1 1 d . . . . .
H8A H 0.625866 -0.329903 0.751397 0.047 Uiso 1 1 calc R . . . .
H8B H 0.677402 -0.357906 0.737279 0.047 Uiso 1 1 calc R . . . .
C24 C 0.7640(11) -0.0435(11) 0.7016(5) 0.0473(12) Uani 1 1 d . U . . .
H24A H 0.793831 -0.054516 0.712939 0.057 Uiso 1 1 calc R . . . .
H24B H 0.769044 -0.003006 0.697955 0.057 Uiso 1 1 calc R . . . .
O19 O 0.7118(8) -0.0514(8) 0.7120(3) 0.0473(12) Uani 1 1 d . . . . .
O7W O 0.922(2) -0.464(2) 0.6619(8) 0.090(15) Uiso 0.5 1 d . . . . .
O10W O 0.580(4) -0.141(4) 0.7470(15) 0.07(3) Uiso 0.25 1 d . . . . .
O1W O 0.500000 -0.851(2) 0.500000 0.064(16) Uiso 0.5 2 d S T P . .
O11W O 1.0766(13) -0.4129(13) 0.6653(5) 0.034(8) Uiso 0.5 1 d . . . . .
O6W O 1.016(4) -0.523(4) 0.6250(15) 0.09(3) Uiso 0.25 1 d . . . . .
O2W O 0.7580(14) -0.7580(14) 0.500000 0.045(13) Uiso 0.5 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mo1 2.638(2) 4_655 ?
Mo1 Mo1 2.638(2) 3_545 ?
Mo1 Mo2 2.631(3) . ?
Mo1 Mo3 2.633(3) . ?
Mo1 Br1 2.605(3) 3_545 ?
Mo1 Br1 2.603(3) . ?
Mo1 Br2 2.628(3) . ?
Mo1 Br2 2.625(3) 4_655 ?
Mo1 Cl1 2.432(5) 3_545 ?
Mo2 Br1 2.612(2) 2_645 ?
Mo2 Br1 2.611(2) . ?
Mo2 Br1 2.612(2) 4_655 ?
Mo2 Br1 2.612(2) 3_545 ?
Mo2 Cl2 2.503(12) . ?
Mo3 Br2 2.609(2) 2_645 ?
Mo3 Br2 2.609(2) . ?
Mo3 Br2 2.609(2) 3_545 ?
Mo3 Br2 2.609(2) 4_655 ?
Mo3 Cl3 2.492(14) . ?
O1 C1 1.46(3) . ?
O29 C33 1.39(3) . ?
O28 C32 1.44(3) . ?
O28 C30 1.42(3) . ?
O4 C6 1.41(3) . ?
O8 C12 1.49(3) . ?
O23 C27 1.42(3) . ?
O23 C28 1.44(3) . ?
O13 C16 1.58(3) . ?
O13 C15 1.42(3) . ?
O7 C7 1.47(3) . ?
O7 C11 1.44(3) . ?
O30 C34 1.44(3) . ?
O24 C28 1.45(3) . ?
O24 C35 1.38(3) . ?
O27 C31 1.44(3) . ?
O16 C18 1.43(3) . ?
O2 C3 1.50(3) . ?
O2 C2 1.45(3) . ?
O17 C22 1.47(3) . ?
O17 C19 1.41(3) . ?
O5 C7 1.41(3) . ?
O5 C4 1.48(3) . ?
O14 C16 1.36(3) . ?
O14 C20 1.40(3) . ?
O9 C9 1.28(3) . ?
O9 C2 1.39(3) 3_545 ?
O22 C32 1.38(3) 4_655 ?
O22 C26 1.51(3) . ?
O11 C13 1.41(3) . ?
O3 C5 1.39(3) . ?
O18 C22 1.45(3) . ?
O18 C23 1.39(3) . ?
O26 C29 1.42(3) . ?
O15 C17 1.46(3) . ?
O20 C21 1.46(3) . ?
O12 C14 1.38(3) . ?
O10 C10 1.65(3) . ?
C1 C12 1.42(3) 4_655 ?
C1 C2 1.51(3) . ?
C3 C4 1.58(3) . ?
C3 C5 1.44(3) . ?
C27 C34 1.42(3) 4_655 ?
C27 C26 1.55(3) . ?
C12 C11 1.49(3) . ?
C32 C33 1.56(3) . ?
C22 C13 1.59(4) 4_665 ?
C7 C6 1.51(3) . ?
C11 C9 1.57(3) . ?
O21 C25 1.32(3) . ?
C33 C34 1.55(3) . ?
O25 C36 1.27(3) . ?
C6 C5 1.56(3) . ?
C16 C17 1.48(4) . ?
C30 C31 1.51(3) . ?
C30 C35 1.53(3) . ?
C31 C29 1.54(3) . ?
C14 C13 1.41(3) . ?
C14 C15 1.45(4) . ?
C4 C8 1.55(3) . ?
C18 C17 1.46(4) . ?
C18 C19 1.57(4) . ?
C9 C10 1.45(3) . ?
C20 C19 1.59(4) . ?
C20 C21 1.54(3) . ?
C23 C15 1.62(4) 4_665 ?
C23 C24 1.45(3) . ?
C29 C28 1.48(3) . ?
C35 C36 1.57(3) . ?
C25 C26 1.65(3) . ?
O6 C8 1.37(3) . ?
C24 O19 1.38(3) . ?
O6W O6W 1.34(18) 2_745 ?

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
Mo1 Mo1 Mo1 90.001(1) 4_655 3_545 ?
Mo2 Mo1 Mo1 59.93(4) . 3_545 ?
Mo2 Mo1 Mo1 59.93(4) . 4_655 ?
Mo2 Mo1 Mo3 89.76(8) . . ?
Mo3 Mo1 Mo1 59.94(4) . 4_655 ?
Mo3 Mo1 Mo1 59.94(4) . 3_545 ?
Br1 Mo1 Mo1 59.54(7) 3_545 3_545 ?
Br1 Mo1 Mo1 59.61(7) . 4_655 ?
Br1 Mo1 Mo1 119.78(6) . 3_545 ?
Br1 Mo1 Mo1 119.76(6) 3_545 4_655 ?
Br1 Mo1 Mo2 59.86(7) . . ?
Br1 Mo1 Mo2 59.83(7) 3_545 . ?
Br1 Mo1 Mo3 119.54(8) . . ?
Br1 Mo1 Mo3 119.47(8) 3_545 . ?
Br1 Mo1 Br1 90.34(10) . 3_545 ?
Br1 Mo1 Br2 90.26(8) . 4_655 ?
Br1 Mo1 Br2 179.01(10) . . ?
Br1 Mo1 Br2 90.13(8) 3_545 . ?
Br1 Mo1 Br2 178.98(10) 3_545 4_655 ?
Br2 Mo1 Mo1 119.45(6) 4_655 3_545 ?
Br2 Mo1 Mo1 119.40(6) . 4_655 ?
Br2 Mo1 Mo1 59.79(7) . 3_545 ?
Br2 Mo1 Mo1 59.93(7) 4_655 4_655 ?
Br2 Mo1 Mo2 119.71(8) . . ?
Br2 Mo1 Mo2 119.85(8) 4_655 . ?
Br2 Mo1 Mo3 59.47(7) . . ?
Br2 Mo1 Mo3 59.51(7) 4_655 . ?
Br2 Mo1 Br2 89.25(10) 4_655 . ?
Cl1 Mo1 Mo1 134.51(15) 3_545 3_545 ?
Cl1 Mo1 Mo1 135.49(15) 3_545 4_655 ?
Cl1 Mo1 Mo2 135.13(19) 3_545 . ?
Cl1 Mo1 Mo3 135.10(19) 3_545 . ?
Cl1 Mo1 Br1 90.73(16) 3_545 . ?
Cl1 Mo1 Br1 90.09(16) 3_545 3_545 ?
Cl1 Mo1 Br2 90.15(16) 3_545 . ?
Cl1 Mo1 Br2 90.72(16) 3_545 4_655 ?
Mo1 Mo2 Mo1 60.15(7) . 3_545 ?
Mo1 Mo2 Mo1 60.15(7) 2_645 3_545 ?
Mo1 Mo2 Mo1 90.26(12) 4_655 3_545 ?
Mo1 Mo2 Mo1 60.15(7) 4_655 2_645 ?
Mo1 Mo2 Mo1 90.27(12) . 2_645 ?
Mo1 Mo2 Mo1 60.15(7) . 4_655 ?
Br1 Mo2 Mo1 119.73(11) 2_645 . ?
Br1 Mo2 Mo1 59.57(7) 2_645 3_545 ?
Br1 Mo2 Mo1 119.68(11) 2_645 4_655 ?
Br1 Mo2 Mo1 59.53(7) 4_655 4_655 ?
Br1 Mo2 Mo1 59.53(7) 3_545 3_545 ?
Br1 Mo2 Mo1 59.57(7) 3_545 . ?
Br1 Mo2 Mo1 59.53(7) 2_645 2_645 ?
Br1 Mo2 Mo1 59.53(7) . . ?
Br1 Mo2 Mo1 59.57(7) 4_655 2_645 ?
Br1 Mo2 Mo1 119.72(11) 4_655 3_545 ?
Br1 Mo2 Mo1 119.68(11) 3_545 2_645 ?
Br1 Mo2 Mo1 119.73(11) . 2_645 ?
Br1 Mo2 Mo1 119.68(11) 4_655 . ?
Br1 Mo2 Mo1 119.72(11) 3_545 4_655 ?
Br1 Mo2 Mo1 119.68(11) . 3_545 ?
Br1 Mo2 Mo1 59.58(7) . 4_655 ?
Br1 Mo2 Br1 89.996(2) 2_645 3_545 ?
Br1 Mo2 Br1 89.998(2) . 4_655 ?
Br1 Mo2 Br1 179.08(18) 4_655 3_545 ?
Br1 Mo2 Br1 89.995(2) . 3_545 ?
Br1 Mo2 Br1 89.996(2) 2_645 4_655 ?
Br1 Mo2 Br1 179.08(18) . 2_645 ?
Cl2 Mo2 Mo1 134.87(6) . 3_545 ?
Cl2 Mo2 Mo1 134.87(6) . . ?
Cl2 Mo2 Mo1 134.87(6) . 2_645 ?
Cl2 Mo2 Mo1 134.87(6) . 4_655 ?
Cl2 Mo2 Br1 90.46(9) . 3_545 ?
Cl2 Mo2 Br1 90.46(9) . . ?
Cl2 Mo2 Br1 90.46(9) . 4_655 ?
Cl2 Mo2 Br1 90.46(9) . 2_645 ?
Mo1 Mo3 Mo1 60.12(7) 3_545 . ?
Mo1 Mo3 Mo1 60.13(7) 2_645 4_655 ?
Mo1 Mo3 Mo1 60.13(7) 2_645 3_545 ?
Mo1 Mo3 Mo1 90.22(13) 3_545 4_655 ?
Mo1 Mo3 Mo1 90.22(13) 2_645 . ?
Mo1 Mo3 Mo1 60.12(7) 4_655 . ?
Br2 Mo3 Mo1 120.31(11) 2_645 3_545 ?
Br2 Mo3 Mo1 120.22(12) 3_545 4_655 ?
Br2 Mo3 Mo1 60.19(7) 2_645 2_645 ?
Br2 Mo3 Mo1 60.19(7) . . ?
Br2 Mo3 Mo1 60.10(7) 2_645 4_655 ?
Br2 Mo3 Mo1 60.19(7) 3_545 3_545 ?
Br2 Mo3 Mo1 120.22(12) . 2_645 ?
Br2 Mo3 Mo1 120.31(11) 4_655 2_645 ?
Br2 Mo3 Mo1 120.22(12) 2_645 . ?
Br2 Mo3 Mo1 120.31(11) 3_545 . ?
Br2 Mo3 Mo1 60.10(7) 3_545 2_645 ?
Br2 Mo3 Mo1 120.22(12) 4_655 3_545 ?
Br2 Mo3 Mo1 60.09(7) . 3_545 ?
Br2 Mo3 Mo1 60.19(7) 4_655 4_655 ?
Br2 Mo3 Mo1 60.10(7) 4_655 . ?
Br2 Mo3 Mo1 120.31(11) . 4_655 ?
Br2 Mo3 Br2 89.999(1) 4_655 2_645 ?
Br2 Mo3 Br2 90.000(1) . 4_655 ?
Br2 Mo3 Br2 89.999(1) 3_545 2_645 ?
Br2 Mo3 Br2 179.50(19) . 2_645 ?
Br2 Mo3 Br2 179.50(19) 4_655 3_545 ?
Br2 Mo3 Br2 89.997(1) . 3_545 ?
Cl3 Mo3 Mo1 134.89(6) . . ?
Cl3 Mo3 Mo1 134.89(6) . 2_645 ?
Cl3 Mo3 Mo1 134.89(6) . 4_655 ?
Cl3 Mo3 Mo1 134.89(6) . 3_545 ?
Cl3 Mo3 Br2 89.75(10) . 4_655 ?
Cl3 Mo3 Br2 89.75(10) . 2_645 ?
Cl3 Mo3 Br2 89.75(10) . . ?
Cl3 Mo3 Br2 89.75(10) . 3_545 ?
Mo1 Br1 Mo1 60.86(8) . 4_655 ?
Mo1 Br1 Mo2 60.62(9) . . ?
Mo1 Br1 Mo2 60.59(9) 4_655 . ?
Mo1 Br2 Mo1 60.28(8) 3_545 . ?
Mo3 Br2 Mo1 60.35(9) . . ?
Mo3 Br2 Mo1 60.39(9) . 3_545 ?
C30 O28 C32 118.5(18) . . ?
C27 O23 C28 121.7(18) . . ?
C15 O13 C16 116(2) . . ?
C11 O7 C7 116.5(19) . . ?
C35 O24 C28 113.7(17) . . ?
C2 O2 C3 117.0(18) . . ?
C19 O17 C22 115(2) . . ?
C7 O5 C4 118.7(18) . . ?
C16 O14 C20 113(2) . . ?
C9 O9 C2 118.0(19) . 3_545 ?
C32 O22 C26 109.0(16) 4_655 . ?
C23 O18 C22 110.7(19) . . ?
O1 C1 C2 111(2) . . ?
C12 C1 O1 115(2) 4_655 . ?
C12 C1 C2 111(2) 4_655 . ?
O2 C3 C4 106.9(19) . . ?
C5 C3 O2 113(2) . . ?
C5 C3 C4 113(2) . . ?
O23 C27 C34 108.3(19) . 4_655 ?
O23 C27 C26 106.6(19) . . ?
C34 C27 C26 110(2) 4_655 . ?
O8 C12 C11 105(2) . . ?
C1 C12 O8 112(2) 3_545 . ?
C1 C12 C11 113(2) 3_545 . ?
O28 C32 C33 106.3(17) . . ?
O22 C32 O28 110.6(18) 3_545 . ?
O22 C32 C33 117(2) 3_545 . ?
O17 C22 O18 111(2) . . ?
O17 C22 C13 106(2) . 4_665 ?
O18 C22 C13 113(2) . 4_665 ?
O7 C7 C6 107(2) . . ?
O5 C7 O7 106.2(19) . . ?
O5 C7 C6 110(2) . . ?
O7 C11 C12 111(2) . . ?
O7 C11 C9 111(2) . . ?
C12 C11 C9 108(2) . . ?
O29 C33 C32 113(2) . . ?
O29 C33 C34 115.1(19) . . ?
C32 C33 C34 107.0(19) . . ?
O4 C6 C7 110(2) . . ?
O4 C6 C5 110.3(19) . . ?
C7 C6 C5 113(2) . . ?
O14 C16 O13 104.3(19) . . ?
O14 C16 C17 120(2) . . ?
C17 C16 O13 101(2) . . ?
O28 C30 C31 104.5(18) . . ?
O28 C30 C35 109.3(19) . . ?
C35 C30 C31 108.7(19) . . ?
O27 C31 C30 111.2(19) . . ?
O27 C31 C29 105.7(18) . . ?
C30 C31 C29 108.0(19) . . ?
O12 C14 C13 106(2) . . ?
O12 C14 C15 113(2) . . ?
C13 C14 C15 116(2) . . ?
O5 C4 C3 104.6(19) . . ?
O5 C4 C8 108.8(19) . . ?
C8 C4 C3 113(2) . . ?
O16 C18 C17 111(2) . . ?
O16 C18 C19 114(2) . . ?
C17 C18 C19 112(2) . . ?
O3 C5 C3 109(2) . . ?
O3 C5 C6 112(2) . . ?
C3 C5 C6 108(2) . . ?
O9 C9 C11 107(2) . . ?
O9 C9 C10 104(2) . . ?
C10 C9 C11 123(2) . . ?
O14 C20 C19 114(2) . . ?
O14 C20 C21 112(2) . . ?
C21 C20 C19 104(2) . . ?
O30 C34 C27 109.4(19) . 3_545 ?
O30 C34 C33 107.8(19) . . ?
C27 C34 C33 112(2) 3_545 . ?
O15 C17 C16 114(2) . . ?
O15 C17 C18 113(2) . . ?
C18 C17 C16 116(2) . . ?
O18 C23 C15 105(2) . 4_665 ?
O18 C23 C24 113(2) . . ?
C24 C23 C15 108(2) . 4_665 ?
O11 C13 C22 107(2) . 3_645 ?
O11 C13 C14 121(2) . . ?
C14 C13 C22 110(2) . 3_645 ?
O26 C29 C31 112.8(18) . . ?
O26 C29 C28 108.2(19) . . ?
C28 C29 C31 110(2) . . ?
O2 C2 C1 107(2) . . ?
O9 C2 O2 108.6(19) 4_655 . ?
O9 C2 C1 109(2) 4_655 . ?
O23 C28 C29 111.5(19) . . ?
O24 C28 O23 114.0(18) . . ?
O24 C28 C29 110.9(19) . . ?
O17 C19 C18 108(2) . . ?
O17 C19 C20 118(2) . . ?
C18 C19 C20 106(2) . . ?
O13 C15 C14 106(2) . . ?
O13 C15 C23 108(2) . 3_645 ?
C14 C15 C23 110(2) . 3_645 ?
O24 C35 C30 105.9(19) . . ?
O24 C35 C36 109.4(19) . . ?
C30 C35 C36 107.6(19) . . ?
O21 C25 C26 113.4(19) . . ?
O25 C36 C35 114(2) . . ?
C9 C10 O10 107(2) . . ?
O22 C26 C27 107.4(18) . . ?
O22 C26 C25 104.8(16) . . ?
C27 C26 C25 107.9(19) . . ?
O20 C21 C20 113(2) . . ?
O6 C8 C4 108(2) . . ?
O19 C24 C23 112(2) . . ?

_smtbx_masks_special_details     ?
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 0.000 0.000 371.7 0.0 ?
2 0.008 -0.715 0.500 4991.1 1686.7 ?
3 -0.810 -0.271 0.000 4991.1 1686.7 ?
4 0.000 0.500 0.250 100.1 81.6 ?
5 0.000 0.500 0.750 100.1 78.0 ?
6 0.094 0.195 0.867 7.3 0.0 ?
7 0.094 0.805 0.133 7.3 0.0 ?
8 0.195 0.094 0.133 7.3 0.0 ?
9 0.195 0.906 0.867 7.3 0.0 ?
10 0.305 0.406 0.633 7.3 0.0 ?
11 0.305 0.594 0.367 7.3 0.0 ?
12 0.500 0.500 0.500 371.7 0.0 ?
13 0.406 0.305 0.367 7.3 0.0 ?
14 0.406 0.695 0.633 7.3 0.0 ?
15 0.500 0.000 0.750 100.1 81.6 ?
16 0.500 1.000 0.250 100.1 78.0 ?
17 0.594 0.305 0.633 7.3 0.0 ?
18 0.594 0.695 0.367 7.3 0.0 ?
19 0.695 0.406 0.367 7.3 0.0 ?
20 0.695 0.594 0.633 7.3 0.0 ?
21 0.805 0.094 0.867 7.3 0.0 ?
22 0.805 0.906 0.133 7.3 0.0 ?
23 0.906 0.195 0.133 7.3 0.0 ?
24 0.906 0.805 0.867 7.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.82(3)
2 0.18(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_iaa364_0m
_database_code_depnum_ccdc_archive 'CCDC 1987556'
loop_
_audit_author_name
_audit_author_address
'clement falaise'
;university of Versailles
France
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cl12 I16 Mo12), 3(C48 H56 O40), 17(O)'
_chemical_formula_sum            'C144 H168 Cl6 I8 Mo6 O138'
_chemical_formula_weight         5910.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   23.7708(16)
_cell_length_b                   23.7708(16)
_cell_length_c                   57.456(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     32465(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             11656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            477901
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.508
_diffrn_reflns_theta_min         0.709
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'bruker D8 Advance'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                12659
_reflns_number_total             16718
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.814
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.278
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.26(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         16718
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.1108
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1865P)²+705.9324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2881
_refine_ls_wR_factor_ref         0.3443
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.74(5)
 0.26(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 Mo1-Cl3
 2.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.05
Uanis(Cl3) = Uanis(Cl1) = Uanis(Cl2)
Uanis(C25) = Uanis(O27) = Uanis(C36) = Uanis(O28) = Uanis(C29) = Uanis(C28) =
Uanis(C27) = Uanis(C26) = Uanis(O26) = Uanis(O29) = Uanis(O25) = Uanis(O23) =
Uanis(C30) = Uanis(C31) = Uanis(O24) = Uanis(C32) = Uanis(O21) = Uanis(C33) =
Uanis(C34) = Uanis(C35) = Uanis(O20) = Uanis(O22)
Uanis(O10) = Uanis(C15) = Uanis(C16) = Uanis(O12) = Uanis(O13) = Uanis(C17) =
Uanis(C18) = Uanis(O14) = Uanis(C14) = Uanis(C13) = Uanis(O11) = Uanis(C21) =
Uanis(O15) = Uanis(C22) = Uanis(O16) = Uanis(C23) = Uanis(O19) = Uanis(C24) =
Uanis(O18) = Uanis(C20) = Uanis(C19) = Uanis(O17)
Uanis(O1) = Uanis(C1) = Uanis(C2) = Uanis(O2) = Uanis(C3) = Uanis(O3) =
Uanis(C4) = Uanis(O4) = Uanis(O5) = Uanis(C6) = Uanis(C7) = Uanis(C8) =
Uanis(C9) = Uanis(O6) = Uanis(O7) = Uanis(C10) = Uanis(O8) = Uanis(C11) =
Uanis(C12) = Uanis(O9) = Uanis(O30) = Uanis(C5)
5. Others
 Fixed Sof: I3(0.5) I4(0.5) I2(0.5) I1(0.5) Mo2(0.5) Mo3(0.5) Mo1(0.5)
 Cl1(0.5) O1W(0.25) Cl2(0.5) Cl3(0.5)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C11(H11), C34(H34), C22(H22), C7(H7), C33(H33), C10(H10), C32(H32),
 C17(H17), C21(H21), C8(H8), C14(H14), C2(H2), C1(H1), C26(H26), C6(H6),
 C18(H18), C31(H31), C24(H24), C3(H3), C23(H23), C15(H15), C4(H4), C27(H27),
 C20(H20), C25(H25), C28(H28), C5(H5), C16(H16), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C35(H35A,H35B), C12(H12A,H12B), C19(H19B,H19A), C9(H9A,H9B),
 C36(H36A,H36B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I3 I 0.36711(9) 0.55447(9) 0.86651(4) 0.0472(5) Uani 0.5 1 d . . . . .
I4 I 0.48144(8) 0.58127(9) 0.81826(3) 0.0377(5) Uani 0.5 1 d . . . . .
I2 I 0.39256(9) 0.59545(9) 0.86627(4) 0.0456(5) Uani 0.5 1 d . . . . .
I1 I 0.48098(9) 0.58113(9) 0.91484(3) 0.0399(5) Uani 0.5 1 d . . . . .
Mo2 Mo 0.48234(8) 0.57904(8) 0.86648(4) 0.0224(4) Uani 0.5 1 d . . . . .
Mo3 Mo 0.48740(10) 0.55452(10) 0.88995(4) 0.0286(5) Uani 0.5 1 d . . . . .
Mo1 Mo 0.48739(10) 0.55435(10) 0.84313(4) 0.0286(5) Uani 0.5 1 d D . . . .
O7 O 0.2793(6) 0.6122(6) 0.9263(2) 0.0591(9) Uani 1 1 d . . . . .
O22 O 0.4118(6) 0.2361(7) 0.6816(3) 0.0741(11) Uani 1 1 d . . . . .
O16 O 0.2760(7) 0.3107(7) 0.8441(2) 0.0663(10) Uani 1 1 d . . . . .
O15 O 0.3521(7) 0.3030(7) 0.8076(2) 0.0663(10) Uani 1 1 d . . . . .
O8 O 0.2906(6) 0.6880(6) 0.9517(2) 0.0591(9) Uani 1 1 d . . . . .
O21 O 0.3277(6) 0.2593(7) 0.6193(3) 0.0741(11) Uani 1 1 d . . . . .
O5 O 0.2116(6) 0.5689(6) 0.8885(2) 0.0591(9) Uani 1 1 d . . . . .
O23 O 0.4819(6) 0.2525(7) 0.6551(3) 0.0741(11) Uani 1 1 d . . . . .
O14 O 0.3925(7) 0.2432(7) 0.7820(2) 0.0663(10) Uani 1 1 d . . . . .
O4 O 0.1919(6) 0.4544(6) 0.8916(2) 0.0591(9) Uani 1 1 d . . . . .
O3 O 0.2639(6) 0.4246(6) 0.9260(2) 0.0591(9) Uani 1 1 d . . . . .
O10 O 0.5332(7) 0.2560(7) 0.8078(2) 0.0663(10) Uani 1 1 d . . . . .
O30 O 0.2182(6) 0.4843(6) 0.9519(2) 0.0591(9) Uani 1 1 d . . . . .
O19 O 0.1985(7) 0.4042(7) 0.8421(2) 0.0663(10) Uani 1 1 d . . . . .
O13 O 0.3568(7) 0.2214(7) 0.8428(2) 0.0663(10) Uani 1 1 d . . . . .
O29 O 0.6633(6) 0.3133(7) 0.6560(3) 0.0741(11) Uani 1 1 d . . . . .
O20 O 0.3187(6) 0.2651(7) 0.7102(3) 0.0741(11) Uani 1 1 d . . . . .
O1 O 0.3232(6) 0.2519(6) 0.8901(2) 0.0591(9) Uani 1 1 d . . . . .
O9 O 0.3530(6) 0.7591(6) 0.9798(2) 0.0591(9) Uani 1 1 d . . . . .
O26 O 0.6634(6) 0.2344(7) 0.6183(3) 0.0741(11) Uani 1 1 d . . . . .
C30 C 0.4403(9) 0.2158(10) 0.6628(5) 0.0741(11) Uani 1 1 d . . . . .
H30 H 0.456623 0.177934 0.666255 0.089 Uiso 1 1 calc R . . . .
O2 O 0.2456(6) 0.3485(6) 0.8886(2) 0.0591(9) Uani 1 1 d . . . . .
O27 O 0.6251(6) 0.2497(7) 0.6816(3) 0.0741(11) Uani 1 1 d . . . . .
C11 C 0.3488(9) 0.6897(9) 0.9491(3) 0.0591(9) Uani 1 1 d . . . . .
H11 H 0.362489 0.652406 0.943388 0.071 Uiso 1 1 calc R . . . .
C34 C 0.3821(10) 0.2850(10) 0.6798(5) 0.0741(11) Uani 1 1 d . . . . .
H34 H 0.411740 0.313110 0.675783 0.089 Uiso 1 1 calc R . . . .
C22 C 0.2808(10) 0.3569(10) 0.8247(4) 0.0663(10) Uani 1 1 d . . . . .
H22 H 0.307431 0.387947 0.828737 0.080 Uiso 1 1 calc R . . . .
O24 O 0.4313(6) 0.1932(7) 0.6221(3) 0.0741(11) Uani 1 1 d . . . . .
Cl1 Cl 0.3239(5) 0.4588(6) 0.8664(2) 0.0816(19) Uani 0.5 1 d . . . . .
C7 C 0.2410(10) 0.5679(9) 0.9294(3) 0.0591(9) Uani 1 1 d . . . . .
H7 H 0.202939 0.584621 0.932184 0.071 Uiso 1 1 calc R . . . .
O18 O 0.2406(7) 0.3919(7) 0.7806(2) 0.0663(10) Uani 1 1 d . U . . .
C33 C 0.3447(10) 0.2877(10) 0.6601(5) 0.0741(11) Uani 1 1 d . . . . .
H33 H 0.315083 0.259429 0.664043 0.089 Uiso 1 1 calc R . . . .
C10 C 0.2621(10) 0.6666(9) 0.9312(3) 0.0591(9) Uani 1 1 d . . . . .
H10 H 0.220528 0.667168 0.933814 0.071 Uiso 1 1 calc R . . . .
C32 C 0.3668(9) 0.2667(10) 0.6364(5) 0.0741(11) Uani 1 1 d . . . . .
H32 H 0.395267 0.294353 0.630647 0.089 Uiso 1 1 calc R . . . .
C13 C 0.4793(10) 0.2633(10) 0.7605(3) 0.0663(10) Uani 1 1 d . U . . .
H13A H 0.456372 0.287014 0.750027 0.080 Uiso 1 1 calc R . . . .
H13B H 0.517856 0.279073 0.760818 0.080 Uiso 1 1 calc R . . . .
C17 C 0.3887(10) 0.2150(11) 0.8226(4) 0.0663(10) Uani 1 1 d . . . . .
H17 H 0.391830 0.173784 0.819322 0.080 Uiso 1 1 calc R . . . .
C21 C 0.2958(10) 0.3280(10) 0.8043(3) 0.0663(10) Uani 1 1 d . . . . .
H21 H 0.267715 0.297576 0.801126 0.080 Uiso 1 1 calc R . . . .
O3W O 0.3814(8) 0.1740(8) 0.7317(3) 0.090(5) Uiso 1 1 d . . . . .
C8 C 0.2548(10) 0.5312(9) 0.9495(3) 0.0591(9) Uani 1 1 d . . . . .
H8 H 0.291124 0.513446 0.944714 0.071 Uiso 1 1 calc R . . . .
C14 C 0.4555(10) 0.2663(10) 0.7842(4) 0.0663(10) Uani 1 1 d . . . . .
H14 H 0.454704 0.306319 0.789457 0.080 Uiso 1 1 calc R . . . .
O12 O 0.4764(7) 0.2012(7) 0.8432(2) 0.0663(10) Uani 1 1 d . . . . .
C2 C 0.2872(10) 0.3395(9) 0.9072(3) 0.0591(9) Uani 1 1 d . . . . .
H2 H 0.323115 0.359264 0.903357 0.071 Uiso 1 1 calc R . . . .
C1 C 0.2984(10) 0.2761(9) 0.9110(3) 0.0591(9) Uani 1 1 d . . . . .
H1 H 0.261081 0.257568 0.913410 0.071 Uiso 1 1 calc R . . . .
C26 C 0.6324(9) 0.2276(10) 0.6405(5) 0.0741(11) Uani 1 1 d . . . . .
H26 H 0.635181 0.186668 0.644377 0.089 Uiso 1 1 calc R . . . .
O17 O 0.2774(6) 0.3068(7) 0.7519(2) 0.0663(10) Uani 1 1 d . . . . .
O11 O 0.4814(6) 0.2110(7) 0.7519(2) 0.0663(10) Uani 1 1 d . U . . .
C6 C 0.2382(10) 0.5348(9) 0.9091(3) 0.0591(9) Uani 1 1 d . . . . .
H6 H 0.276845 0.522051 0.904690 0.071 Uiso 1 1 calc R . . . .
C18 C 0.3624(10) 0.2440(10) 0.8006(4) 0.0663(10) Uani 1 1 d . . . . .
H18 H 0.325382 0.225861 0.797215 0.080 Uiso 1 1 calc R . . . .
C31 C 0.3967(9) 0.2119(10) 0.6413(5) 0.0741(11) Uani 1 1 d . . . . .
H31 H 0.368110 0.182234 0.644838 0.089 Uiso 1 1 calc R . . . .
C24 C 0.2253(10) 0.4181(10) 0.8020(4) 0.0663(10) Uani 1 1 d . . . . .
H24 H 0.186071 0.431790 0.799423 0.080 Uiso 1 1 calc R . . . .
C35 C 0.3640(10) 0.3031(10) 0.7016(5) 0.0741(11) Uani 1 1 d . . . . .
H35A H 0.349480 0.342077 0.700477 0.089 Uiso 1 1 calc R . . . .
H35B H 0.395898 0.302941 0.712668 0.089 Uiso 1 1 calc R . . . .
O2W O 0.0771(12) 0.4133(12) 0.8885(5) 0.133(9) Uiso 1 1 d . . . . .
O25 O 0.5482(6) 0.2029(7) 0.6186(3) 0.0741(11) Uani 1 1 d . . . . .
C3 C 0.2631(10) 0.3622(9) 0.9303(3) 0.0591(9) Uani 1 1 d . . . . .
H3 H 0.225108 0.346966 0.934280 0.071 Uiso 1 1 calc R . . . .
C12 C 0.3764(10) 0.7031(9) 0.9726(3) 0.0591(9) Uani 1 1 d . . . . .
H12A H 0.367088 0.673817 0.984248 0.071 Uiso 1 1 calc R . . . .
H12B H 0.417850 0.705064 0.970960 0.071 Uiso 1 1 calc R . . . .
C23 C 0.2202(10) 0.3766(10) 0.8221(4) 0.0663(10) Uani 1 1 d . . . . .
H23 H 0.195365 0.344409 0.817575 0.080 Uiso 1 1 calc R . . . .
C19 C 0.3214(10) 0.3466(10) 0.7605(3) 0.0663(10) Uani 1 1 d . . . . .
H19B H 0.327304 0.377636 0.749316 0.080 Uiso 1 1 calc R . . . .
H19A H 0.357586 0.326841 0.763015 0.080 Uiso 1 1 calc R . . . .
C15 C 0.4813(10) 0.2304(10) 0.8027(3) 0.0663(10) Uani 1 1 d . . . . .
H15 H 0.485259 0.190140 0.797966 0.080 Uiso 1 1 calc R . . . .
C4 C 0.2141(10) 0.4536(9) 0.9310(3) 0.0591(9) Uani 1 1 d . . . . .
H4 H 0.185210 0.423835 0.934016 0.071 Uiso 1 1 calc R . . . .
C27 C 0.5721(9) 0.2384(10) 0.6374(5) 0.0741(11) Uani 1 1 d . . . . .
H27 H 0.568608 0.278282 0.632084 0.089 Uiso 1 1 calc R . . . .
C9 C 0.2686(9) 0.5559(9) 0.9733(3) 0.0591(9) Uani 1 1 d . . . . .
H9A H 0.279835 0.525988 0.984315 0.071 Uiso 1 1 calc R . . . .
H9B H 0.299478 0.583714 0.972072 0.071 Uiso 1 1 calc R . . . .
O5W O 0.3968(15) 0.0929(15) 0.6088(6) 0.165(11) Uiso 1 1 d . . . . .
C20 C 0.2975(10) 0.3692(10) 0.7839(4) 0.0663(10) Uani 1 1 d . U . . .
H20 H 0.321955 0.401319 0.788763 0.080 Uiso 1 1 calc R . . . .
O28 O 0.5289(6) 0.2214(7) 0.7091(3) 0.0741(11) Uani 1 1 d . . . . .
C25 C 0.6603(10) 0.2581(10) 0.6611(5) 0.0741(11) Uani 1 1 d . . . . .
H25 H 0.698802 0.242673 0.663920 0.089 Uiso 1 1 calc R . . . .
C28 C 0.5397(9) 0.2344(10) 0.6610(5) 0.0741(11) Uani 1 1 d . . . . .
H28 H 0.539173 0.194434 0.666415 0.089 Uiso 1 1 calc R . . . .
C5 C 0.1966(10) 0.4812(9) 0.9106(3) 0.0591(9) Uani 1 1 d . . . . .
H5 H 0.158383 0.496678 0.914069 0.071 Uiso 1 1 calc R . . . .
C16 C 0.4479(10) 0.2380(10) 0.8262(4) 0.0663(10) Uani 1 1 d . . . . .
H16 H 0.447381 0.278078 0.831458 0.080 Uiso 1 1 calc R . . . .
O4W O 0.4393(14) 0.0898(14) 0.7060(6) 0.156(11) Uiso 1 1 d . . . . .
O1W O 0.150(2) 0.500000 1.000000 0.092(14) Uiso 0.5 2 d S T P . .
C29 C 0.5695(9) 0.2721(11) 0.6798(5) 0.0741(11) Uani 1 1 d . . . . .
H29 H 0.571289 0.311779 0.674075 0.089 Uiso 1 1 calc R . . . .
C36 C 0.5447(10) 0.2708(10) 0.7006(5) 0.0741(11) Uani 1 1 d . . . . .
H36A H 0.570866 0.288042 0.711949 0.089 Uiso 1 1 calc R . . . .
H36B H 0.510988 0.295130 0.699863 0.089 Uiso 1 1 calc R . . . .
O6 O 0.2159(6) 0.5831(6) 0.9808(2) 0.0591(9) Uani 1 1 d . . . . .
Cl2 Cl 0.4732(6) 0.6198(7) 0.9192(2) 0.0816(19) Uani 0.5 1 d . . . . .
Cl3 Cl 0.4718(6) 0.6224(6) 0.8127(2) 0.0816(19) Uani 0.5 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I3 I2 1.147(3) . ?
I3 Mo2 2.801(3) . ?
I3 Mo2 2.140(3) 3_655 ?
I3 Mo3 2.798(3) 3_655 ?
I3 Mo3 3.161(3) . ?
I3 Mo1 3.159(3) . ?
I3 Mo1 2.799(3) 3_655 ?
I3 Cl1 2.496(14) . ?
I4 I4 2.802(3) 4_565 ?
I4 I4 2.802(3) 3_655 ?
I4 Mo2 2.771(3) . ?
I4 Mo1 2.776(3) 4_565 ?
I4 Mo1 2.783(3) 3_655 ?
I4 Mo1 1.572(3) . ?
I4 Cl3 1.054(15) . ?
I2 Mo2 2.170(3) . ?
I2 Mo2 2.772(3) 3_655 ?
I2 Mo3 3.167(3) 3_655 ?
I2 Mo3 2.807(3) . ?
I2 Mo1 2.794(3) . ?
I2 Mo1 3.156(3) 3_655 ?
I2 Cl1 2.480(14) 4_565 ?
I1 I1 2.801(3) 3_655 ?
I1 I1 2.801(3) 4_565 ?
I1 Mo2 2.779(3) . ?
I1 Mo3 2.784(3) 4_565 ?
I1 Mo3 2.779(3) 3_655 ?
I1 Mo3 1.571(3) . ?
I1 Cl2 0.970(17) . ?
Mo2 Mo2 2.723(3) 3_655 ?
Mo2 Mo2 2.723(3) 4_565 ?
Mo2 Mo3 2.708(3) 3_655 ?
Mo2 Mo3 1.474(3) . ?
Mo2 Mo3 2.694(3) 4_565 ?
Mo2 Mo1 2.703(3) 3_655 ?
Mo2 Mo1 1.470(3) . ?
Mo2 Mo1 2.688(3) 4_565 ?
Mo2 Cl1 2.374(13) 4_565 ?
Mo3 Mo3 1.881(3) 3_655 ?
Mo3 Mo3 1.881(3) 4_565 ?
Mo3 Mo3 2.660(5) 2_665 ?
Mo3 Mo1 2.691(3) . ?
Mo3 Cl2 2.312(16) . ?
Mo1 Mo1 1.876(3) 3_655 ?
Mo1 Mo1 2.652(5) 2_665 ?
Mo1 Mo1 1.875(3) 4_565 ?
Mo1 Cl3 2.410(13) . ?
O7 C7 1.40(3) . ?
O7 C10 1.38(2) . ?
O22 C30 1.37(3) . ?
O22 C34 1.36(3) . ?
O16 C22 1.57(3) . ?
O15 C21 1.48(3) . ?
O15 C18 1.48(3) . ?
O8 C11 1.39(3) . ?
O8 C10 1.45(2) . ?
O21 C32 1.36(3) . ?
O5 C6 1.57(2) . ?
O23 C30 1.39(3) . ?
O23 C28 1.48(3) . ?
O14 C14 1.60(3) . ?
O14 C18 1.29(3) . ?
O4 C5 1.27(2) . ?
O3 C3 1.50(2) . ?
O3 C4 1.40(2) . ?
O10 C24 1.41(3) 3_655 ?
O10 C15 1.40(3) . ?
O30 C8 1.42(3) . ?
O30 C4 1.41(2) . ?
O19 C23 1.42(3) . ?
O13 C17 1.39(3) . ?
O29 C33 1.40(3) 3_655 ?
O29 C25 1.35(3) . ?
O20 C35 1.49(3) . ?
O1 C1 1.46(2) . ?
O9 C12 1.50(2) . ?
O26 C26 1.49(3) . ?
C30 C31 1.61(4) . ?
O2 C2 1.47(2) . ?
O27 C25 1.46(3) . ?
O27 C29 1.43(3) . ?
C11 C3 1.59(3) 4_565 ?
C11 C12 1.53(3) . ?
C34 C33 1.44(4) . ?
C34 C35 1.39(3) . ?
C22 C21 1.40(3) . ?
C22 C23 1.52(3) . ?
O24 C31 1.45(3) . ?
C7 C8 1.48(3) . ?
C7 C6 1.41(3) . ?
O18 C24 1.43(3) . ?
O18 C20 1.47(3) . ?
C33 C32 1.54(4) . ?
C10 C1 1.46(3) 4_565 ?
C32 C31 1.51(3) . ?
C13 C14 1.47(3) . ?
C13 O11 1.34(3) . ?
C17 C18 1.57(3) . ?
C17 C16 1.52(3) . ?
C21 C20 1.53(3) . ?
C8 C9 1.52(3) . ?
C14 C15 1.50(3) . ?
O12 C16 1.48(3) . ?
C2 C1 1.54(3) . ?
C2 C3 1.54(3) . ?
C26 C27 1.47(3) . ?
C26 C25 1.54(3) . ?
O17 C19 1.49(3) . ?
C6 C5 1.62(3) . ?
C24 C23 1.52(3) . ?
O25 C27 1.49(3) . ?
C19 C20 1.56(3) . ?
C15 C16 1.58(3) . ?
C4 C5 1.41(3) . ?
C27 C28 1.56(4) . ?
C9 O6 1.48(2) . ?
O28 C36 1.32(3) . ?
C28 C29 1.57(3) . ?
C29 C36 1.34(3) . ?

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
I2 I3 Mo2 111.41(17) . 3_655 ?
I2 I3 Mo2 46.12(14) . . ?
I2 I3 Mo3 61.80(15) . . ?
I2 I3 Mo3 97.97(17) . 3_655 ?
I2 I3 Mo1 97.26(17) . 3_655 ?
I2 I3 Mo1 61.20(15) . . ?
I2 I3 Cl1 172.4(4) . . ?
Mo2 I3 Mo2 65.30(10) 3_655 . ?
Mo2 I3 Mo3 27.80(7) . . ?
Mo2 I3 Mo3 57.28(8) 3_655 . ?
Mo2 I3 Mo3 31.27(8) 3_655 3_655 ?
Mo2 I3 Mo1 31.13(8) 3_655 3_655 ?
Mo2 I3 Mo1 57.15(8) 3_655 . ?
Mo2 I3 Mo1 27.72(6) . . ?
Mo2 I3 Cl1 61.0(3) 3_655 . ?
Mo3 I3 Mo2 57.86(8) 3_655 . ?
Mo3 I3 Mo3 36.16(9) 3_655 . ?
Mo3 I3 Mo1 66.52(7) 3_655 . ?
Mo3 I3 Mo1 57.47(7) 3_655 3_655 ?
Mo1 I3 Mo2 57.73(8) 3_655 . ?
Mo1 I3 Mo3 66.50(7) 3_655 . ?
Mo1 I3 Mo3 50.39(6) . . ?
Mo1 I3 Mo1 36.06(9) 3_655 . ?
Cl1 I3 Mo2 126.3(3) . . ?
Cl1 I3 Mo3 75.9(3) . 3_655 ?
Cl1 I3 Mo3 112.0(3) . . ?
Cl1 I3 Mo1 75.7(3) . 3_655 ?
Cl1 I3 Mo1 111.7(3) . . ?
I4 I4 I4 89.999(1) 4_565 3_655 ?
Mo2 I4 I4 89.05(6) . 4_565 ?
Mo2 I4 I4 89.31(6) . 3_655 ?
Mo2 I4 Mo1 57.95(7) . 4_565 ?
Mo2 I4 Mo1 58.25(7) . 3_655 ?
Mo1 I4 I4 32.73(6) 4_565 4_565 ?
Mo1 I4 I4 72.99(11) . 4_565 ?
Mo1 I4 I4 80.46(6) 4_565 3_655 ?
Mo1 I4 I4 72.73(11) . 3_655 ?
Mo1 I4 I4 32.69(6) 3_655 3_655 ?
Mo1 I4 I4 80.35(6) 3_655 4_565 ?
Mo1 I4 Mo2 23.48(10) . . ?
Mo1 I4 Mo1 40.25(11) . 4_565 ?
Mo1 I4 Mo1 56.99(10) 4_565 3_655 ?
Mo1 I4 Mo1 40.04(11) . 3_655 ?
Cl3 I4 I4 132.7(7) . 4_565 ?
Cl3 I4 I4 132.1(7) . 3_655 ?
Cl3 I4 Mo2 108.8(7) . . ?
Cl3 I4 Mo1 146.8(7) . 4_565 ?
Cl3 I4 Mo1 132.3(7) . . ?
Cl3 I4 Mo1 146.4(7) . 3_655 ?
I3 I2 Mo2 111.48(17) . . ?
I3 I2 Mo2 45.94(13) . 3_655 ?
I3 I2 Mo3 97.09(17) . . ?
I3 I2 Mo3 61.02(15) . 3_655 ?
I3 I2 Mo1 61.61(15) . 3_655 ?
I3 I2 Mo1 97.71(17) . . ?
I3 I2 Cl1 172.4(4) . 4_565 ?
Mo2 I2 Mo2 65.55(10) . 3_655 ?
Mo2 I2 Mo3 57.40(8) . 3_655 ?
Mo2 I2 Mo3 31.24(8) . . ?
Mo2 I2 Mo3 57.74(8) 3_655 . ?
Mo2 I2 Mo3 27.73(6) 3_655 3_655 ?
Mo2 I2 Mo1 57.75(8) 3_655 . ?
Mo2 I2 Mo1 27.75(7) 3_655 3_655 ?
Mo2 I2 Mo1 57.50(8) . 3_655 ?
Mo2 I2 Mo1 31.36(8) . . ?
Mo2 I2 Cl1 61.0(3) . 4_565 ?
Mo3 I2 Mo3 36.07(9) . 3_655 ?
Mo3 I2 Mo1 66.48(7) . 3_655 ?
Mo1 I2 Mo3 57.42(7) . . ?
Mo1 I2 Mo3 50.36(6) 3_655 3_655 ?
Mo1 I2 Mo3 66.45(7) . 3_655 ?
Mo1 I2 Mo1 36.10(9) . 3_655 ?
Cl1 I2 Mo2 126.5(3) 4_565 3_655 ?
Cl1 I2 Mo3 112.0(3) 4_565 3_655 ?
Cl1 I2 Mo3 76.0(3) 4_565 . ?
Cl1 I2 Mo1 112.1(3) 4_565 3_655 ?
Cl1 I2 Mo1 76.1(3) 4_565 . ?
I1 I1 I1 89.999(1) 4_565 3_655 ?
Mo2 I1 I1 89.49(6) . 3_655 ?
Mo2 I1 I1 88.90(5) . 4_565 ?
Mo2 I1 Mo3 57.92(7) . 4_565 ?
Mo3 I1 I1 73.09(11) . 3_655 ?
Mo3 I1 I1 72.86(11) . 4_565 ?
Mo3 I1 I1 80.53(6) 3_655 4_565 ?
Mo3 I1 I1 80.43(6) 4_565 3_655 ?
Mo3 I1 I1 32.70(6) 3_655 3_655 ?
Mo3 I1 I1 32.66(6) 4_565 4_565 ?
Mo3 I1 Mo2 58.32(7) 3_655 . ?
Mo3 I1 Mo2 23.32(10) . . ?
Mo3 I1 Mo3 57.14(10) 3_655 4_565 ?
Mo3 I1 Mo3 40.20(11) . 4_565 ?
Mo3 I1 Mo3 40.39(11) . 3_655 ?
Cl2 I1 I1 131.4(8) . 4_565 ?
Cl2 I1 I1 134.7(8) . 3_655 ?
Cl2 I1 Mo2 106.1(8) . . ?
Cl2 I1 Mo3 146.5(8) . 3_655 ?
Cl2 I1 Mo3 143.8(8) . 4_565 ?
Cl2 I1 Mo3 129.5(8) . . ?
I3 Mo2 I4 89.74(11) 4_565 . ?
I3 Mo2 I2 132.90(12) 4_565 . ?
I3 Mo2 Mo2 159.15(11) 4_565 3_655 ?
I3 Mo2 Mo2 69.14(11) 4_565 4_565 ?
I3 Mo2 Mo3 137.75(13) 4_565 3_655 ?
I3 Mo2 Mo3 80.79(10) 4_565 4_565 ?
I3 Mo2 Mo1 80.88(10) 4_565 4_565 ?
I3 Mo2 Mo1 137.82(13) 4_565 3_655 ?
I3 Mo2 Cl1 66.9(4) 4_565 4_565 ?
I2 Mo2 I4 89.05(10) . . ?
I2 Mo2 Mo2 157.95(11) . 4_565 ?
I2 Mo2 Mo2 67.95(11) . 3_655 ?
I2 Mo2 Mo3 137.28(12) . 4_565 ?
I2 Mo2 Mo3 80.16(10) . 3_655 ?
I2 Mo2 Mo1 79.91(10) . 3_655 ?
I2 Mo2 Mo1 136.83(12) . 4_565 ?
I2 Mo2 Cl1 66.0(4) . 4_565 ?
Mo2 Mo2 I4 90.96(6) 4_565 . ?
Mo2 Mo2 I4 90.69(6) 3_655 . ?
Mo2 Mo2 Mo2 90.001(1) 4_565 3_655 ?
Mo3 Mo2 I3 99.82(15) . 4_565 ?
Mo3 Mo2 I4 157.34(15) . . ?
Mo3 Mo2 I4 120.72(10) 3_655 . ?
Mo3 Mo2 I4 121.10(10) 4_565 . ?
Mo3 Mo2 I2 99.00(15) . . ?
Mo3 Mo2 Mo2 31.58(6) 4_565 4_565 ?
Mo3 Mo2 Mo2 73.69(11) . 4_565 ?
Mo3 Mo2 Mo2 80.91(6) 3_655 4_565 ?
Mo3 Mo2 Mo2 31.50(6) 3_655 3_655 ?
Mo3 Mo2 Mo2 73.13(11) . 3_655 ?
Mo3 Mo2 Mo2 81.16(6) 4_565 3_655 ?
Mo3 Mo2 Mo3 42.12(12) . 4_565 ?
Mo3 Mo2 Mo3 41.64(12) . 3_655 ?
Mo3 Mo2 Mo3 59.01(10) 4_565 3_655 ?
Mo3 Mo2 Mo1 88.94(9) 4_565 3_655 ?
Mo3 Mo2 Mo1 99.93(13) . 4_565 ?
Mo3 Mo2 Mo1 99.30(13) . 3_655 ?
Mo3 Mo2 Cl1 114.0(3) . 4_565 ?
Mo1 Mo2 I3 100.04(16) . 4_565 ?
Mo1 Mo2 I4 61.11(8) 4_565 . ?
Mo1 Mo2 I4 25.22(11) . . ?
Mo1 Mo2 I4 61.10(8) 3_655 . ?
Mo1 Mo2 I2 98.46(15) . . ?
Mo1 Mo2 Mo2 80.82(6) 3_655 4_565 ?
Mo1 Mo2 Mo2 73.56(11) . 4_565 ?
Mo1 Mo2 Mo2 81.10(6) 4_565 3_655 ?
Mo1 Mo2 Mo2 31.43(6) 3_655 3_655 ?
Mo1 Mo2 Mo2 31.52(6) 4_565 4_565 ?
Mo1 Mo2 Mo2 72.93(11) . 3_655 ?
Mo1 Mo2 Mo3 132.12(18) . . ?
Mo1 Mo2 Mo3 99.19(13) . 3_655 ?
Mo1 Mo2 Mo3 88.97(8) 4_565 3_655 ?
Mo1 Mo2 Mo3 99.84(13) . 4_565 ?
Mo1 Mo2 Mo3 59.63(8) 3_655 3_655 ?
Mo1 Mo2 Mo3 59.99(7) 4_565 4_565 ?
Mo1 Mo2 Mo1 41.51(12) . 3_655 ?
Mo1 Mo2 Mo1 58.95(10) 4_565 3_655 ?
Mo1 Mo2 Mo1 42.05(12) . 4_565 ?
Mo1 Mo2 Cl1 113.9(3) . 4_565 ?
Cl1 Mo2 I4 88.7(3) 4_565 . ?
Cl1 Mo2 Mo2 136.1(4) 4_565 4_565 ?
Cl1 Mo2 Mo2 133.9(4) 4_565 3_655 ?
Cl1 Mo2 Mo3 136.2(4) 4_565 4_565 ?
Cl1 Mo2 Mo3 135.0(3) 4_565 3_655 ?
Cl1 Mo2 Mo1 134.9(4) 4_565 3_655 ?
Cl1 Mo2 Mo1 136.0(3) 4_565 4_565 ?
I1 Mo3 I3 103.03(14) . 4_565 ?
I1 Mo3 I3 177.03(12) 3_655 4_565 ?
I1 Mo3 I3 89.60(9) 4_565 4_565 ?
I1 Mo3 I1 74.25(12) . 3_655 ?
I1 Mo3 I1 90.81(10) 4_565 3_655 ?
I1 Mo3 I1 74.44(11) . 4_565 ?
I1 Mo3 Mo2 130.93(15) . 3_655 ?
I1 Mo3 Mo2 131.43(15) . 4_565 ?
I1 Mo3 Mo3 114.46(11) . 2_665 ?
I1 Mo3 Mo3 107.19(13) . 4_565 ?
I1 Mo3 Mo3 106.86(14) . 3_655 ?
I1 Mo3 Mo1 155.62(17) . . ?
I1 Mo3 Cl2 18.9(4) . . ?
Mo2 Mo3 I3 121.15(10) 3_655 4_565 ?
Mo2 Mo3 I3 61.13(8) 4_565 4_565 ?
Mo2 Mo3 I3 48.91(12) . 4_565 ?
Mo2 Mo3 I1 121.54(11) 4_565 3_655 ?
Mo2 Mo3 I1 122.29(11) 3_655 4_565 ?
Mo2 Mo3 I1 132.09(15) . 3_655 ?
Mo2 Mo3 I1 60.93(8) 3_655 3_655 ?
Mo2 Mo3 I1 60.85(8) 4_565 4_565 ?
Mo2 Mo3 I1 131.7(2) . . ?
Mo2 Mo3 I1 131.01(15) . 4_565 ?
Mo2 Mo3 Mo2 75.29(12) . 3_655 ?
Mo2 Mo3 Mo2 74.81(12) . 4_565 ?
Mo2 Mo3 Mo2 90.94(10) 3_655 4_565 ?
Mo2 Mo3 Mo3 106.18(14) . 4_565 ?
Mo2 Mo3 Mo3 113.81(12) . 2_665 ?
Mo2 Mo3 Mo3 106.99(13) . 3_655 ?
Mo2 Mo3 Mo1 23.90(10) . . ?
Mo2 Mo3 Cl2 112.8(4) . . ?
Mo3 Mo3 I3 121.36(12) 2_665 4_565 ?
Mo3 Mo3 I3 82.49(13) 4_565 4_565 ?
Mo3 Mo3 I3 150.07(7) 3_655 4_565 ?
Mo3 Mo3 I1 32.75(8) 4_565 4_565 ?
Mo3 Mo3 I1 99.42(8) 4_565 3_655 ?
Mo3 Mo3 I1 61.54(9) 2_665 4_565 ?
Mo3 Mo3 I1 99.62(8) 3_655 4_565 ?
Mo3 Mo3 I1 61.32(9) 2_665 3_655 ?
Mo3 Mo3 I1 32.61(7) 3_655 3_655 ?
Mo3 Mo3 Mo2 98.72(8) 3_655 4_565 ?
Mo3 Mo3 Mo2 60.76(9) 2_665 3_655 ?
Mo3 Mo3 Mo2 31.37(8) 4_565 4_565 ?
Mo3 Mo3 Mo2 31.70(8) 3_655 3_655 ?
Mo3 Mo3 Mo2 60.23(9) 2_665 4_565 ?
Mo3 Mo3 Mo2 99.20(8) 4_565 3_655 ?
Mo3 Mo3 Mo3 45.000(2) 4_565 2_665 ?
Mo3 Mo3 Mo3 90.000(1) 4_565 3_655 ?
Mo3 Mo3 Mo3 45.0 3_655 2_665 ?
Mo3 Mo3 Mo1 89.92(7) 3_655 . ?
Mo3 Mo3 Mo1 89.92(8) 2_665 . ?
Mo3 Mo3 Mo1 89.96(7) 4_565 . ?
Mo3 Mo3 Cl2 118.6(4) 4_565 . ?
Mo3 Mo3 Cl2 119.4(4) 3_655 . ?
Mo1 Mo3 I3 61.29(9) . 4_565 ?
Mo1 Mo3 I1 120.83(10) . 3_655 ?
Mo1 Mo3 I1 120.94(11) . 4_565 ?
Mo1 Mo3 Mo2 59.89(8) . 3_655 ?
Mo1 Mo3 Mo2 60.11(8) . 4_565 ?
Cl2 Mo3 I3 89.2(3) . 4_565 ?
Cl2 Mo3 I1 87.8(3) . 3_655 ?
Cl2 Mo3 I1 87.0(4) . 4_565 ?
Cl2 Mo3 Mo2 134.2(3) . 4_565 ?
Cl2 Mo3 Mo2 134.9(3) . 3_655 ?
Cl2 Mo3 Mo3 133.3(4) . 2_665 ?
Cl2 Mo3 Mo1 136.7(4) . . ?
I4 Mo1 I4 74.54(12) . 3_655 ?
I4 Mo1 I4 74.32(12) . 4_565 ?
I4 Mo1 I4 90.93(10) 3_655 4_565 ?
I4 Mo1 I2 89.38(9) 3_655 . ?
I4 Mo1 I2 176.68(11) 4_565 . ?
I4 Mo1 I2 102.58(14) . . ?
I4 Mo1 Mo2 131.32(15) . 3_655 ?
I4 Mo1 Mo2 130.91(15) . 4_565 ?
I4 Mo1 Mo3 155.28(17) . . ?
I4 Mo1 Mo1 114.64(12) . 2_665 ?
I4 Mo1 Mo1 107.34(13) . 3_655 ?
I4 Mo1 Mo1 106.95(13) . 4_565 ?
I4 Mo1 Cl3 18.9(4) . . ?
Mo2 Mo1 I4 122.19(11) 3_655 4_565 ?
Mo2 Mo1 I4 121.86(11) 4_565 3_655 ?
Mo2 Mo1 I4 132.17(15) . 3_655 ?
Mo2 Mo1 I4 60.66(8) 4_565 4_565 ?
Mo2 Mo1 I4 131.3(2) . . ?
Mo2 Mo1 I4 131.02(15) . 4_565 ?
Mo2 Mo1 I4 60.93(8) 3_655 3_655 ?
Mo2 Mo1 I2 121.79(10) 4_565 . ?
Mo2 Mo1 I2 60.73(8) 3_655 . ?
Mo2 Mo1 I2 50.19(11) . . ?
Mo2 Mo1 Mo2 91.16(10) 3_655 4_565 ?
Mo2 Mo1 Mo2 75.55(13) . 3_655 ?
Mo2 Mo1 Mo2 75.01(12) . 4_565 ?
Mo2 Mo1 Mo3 23.98(10) . . ?
Mo2 Mo1 Mo3 60.12(8) 3_655 . ?
Mo2 Mo1 Mo1 106.29(14) . 4_565 ?
Mo2 Mo1 Mo1 114.05(12) . 2_665 ?
Mo2 Mo1 Mo1 107.21(14) . 3_655 ?
Mo2 Mo1 Cl3 112.4(4) . . ?
Mo3 Mo1 I4 120.92(11) . 4_565 ?
Mo3 Mo1 I4 121.05(11) . 3_655 ?
Mo3 Mo1 I2 61.54(8) . . ?
Mo3 Mo1 Mo2 60.26(8) . 4_565 ?
Mo1 Mo1 I4 32.63(7) 4_565 4_565 ?
Mo1 Mo1 I4 61.64(9) 2_665 3_655 ?
Mo1 Mo1 I4 32.80(7) 3_655 3_655 ?
Mo1 Mo1 I4 61.38(9) 2_665 4_565 ?
Mo1 Mo1 I4 99.48(8) 3_655 4_565 ?
Mo1 Mo1 I4 99.72(8) 4_565 3_655 ?
Mo1 Mo1 I2 82.53(13) 3_655 . ?
Mo1 Mo1 I2 150.43(7) 4_565 . ?
Mo1 Mo1 I2 121.54(12) 2_665 . ?
Mo1 Mo1 Mo2 31.28(8) 4_565 4_565 ?
Mo1 Mo1 Mo2 60.23(9) 2_665 4_565 ?
Mo1 Mo1 Mo2 98.77(8) 3_655 4_565 ?
Mo1 Mo1 Mo2 60.82(9) 2_665 3_655 ?
Mo1 Mo1 Mo2 31.66(8) 3_655 3_655 ?
Mo1 Mo1 Mo2 99.31(8) 4_565 3_655 ?
Mo1 Mo1 Mo3 90.04(7) 4_565 . ?
Mo1 Mo1 Mo3 90.08(8) 2_665 . ?
Mo1 Mo1 Mo3 90.08(7) 3_655 . ?
Mo1 Mo1 Mo1 45.001(1) 4_565 2_665 ?
Mo1 Mo1 Mo1 90.002(1) 4_565 3_655 ?
Mo1 Mo1 Mo1 45.0 3_655 2_665 ?
Mo1 Mo1 Cl3 119.0(4) 4_565 . ?
Mo1 Mo1 Cl3 119.2(3) 3_655 . ?
Cl3 Mo1 I4 87.5(3) . 4_565 ?
Cl3 Mo1 I4 87.4(3) . 3_655 ?
Cl3 Mo1 I2 89.2(4) . . ?
Cl3 Mo1 Mo2 134.4(3) . 3_655 ?
Cl3 Mo1 Mo2 134.5(3) . 4_565 ?
Cl3 Mo1 Mo3 136.4(4) . . ?
Cl3 Mo1 Mo1 133.5(4) . 2_665 ?
C10 O7 C7 118.8(17) . . ?
C30 O22 C34 120(2) . . ?
C21 O15 C18 119.7(17) . . ?
C11 O8 C10 112.7(15) . . ?
C30 O23 C28 114.0(18) . . ?
C18 O14 C14 116.7(16) . . ?
C4 O3 C3 116.1(17) . . ?
C24 O10 C15 116.7(17) 3_655 . ?
C4 O30 C8 111.6(16) . . ?
C25 O29 C33 121.7(19) . 3_655 ?
O22 C30 O23 112.3(19) . . ?
O22 C30 C31 107.9(19) . . ?
O23 C30 C31 105(2) . . ?
C29 O27 C25 115(2) . . ?
O8 C11 C3 107.0(16) . 4_565 ?
O8 C11 C12 109.7(17) . . ?
C12 C11 C3 111.5(17) . 4_565 ?
O22 C34 C33 115(2) . . ?
O22 C34 C35 111(2) . . ?
C35 C34 C33 120(2) . . ?
C21 C22 O16 105.5(19) . . ?
C21 C22 C23 108.0(19) . . ?
C23 C22 O16 102.5(18) . . ?
I2 Cl1 I3 105.1(5) 3_655 . ?
Mo2 Cl1 I3 52.1(3) 3_655 . ?
Mo2 Cl1 I2 53.0(3) 3_655 3_655 ?
O7 C7 C8 113.4(18) . . ?
O7 C7 C6 110.0(18) . . ?
C6 C7 C8 109.0(18) . . ?
C24 O18 C20 106.2(16) . . ?
O29 C33 C34 120(2) 4_565 . ?
O29 C33 C32 108(2) 4_565 . ?
C34 C33 C32 118(2) . . ?
O7 C10 O8 110.9(16) . . ?
O7 C10 C1 107.5(17) . 4_565 ?
O8 C10 C1 109.7(18) . 4_565 ?
O21 C32 C33 116.4(19) . . ?
O21 C32 C31 110.2(19) . . ?
C31 C32 C33 106(2) . . ?
O11 C13 C14 114(2) . . ?
O13 C17 C18 113.8(19) . . ?
O13 C17 C16 110.5(17) . . ?
C16 C17 C18 108.6(19) . . ?
O15 C21 C20 109.3(19) . . ?
C22 C21 O15 108.8(18) . . ?
C22 C21 C20 109(2) . . ?
O30 C8 C7 113.6(18) . . ?
O30 C8 C9 110.4(17) . . ?
C7 C8 C9 121.2(18) . . ?
C13 C14 O14 105.8(17) . . ?
C13 C14 C15 118(2) . . ?
C15 C14 O14 104.2(18) . . ?
O2 C2 C1 111.2(17) . . ?
O2 C2 C3 108.8(17) . . ?
C3 C2 C1 106.5(16) . . ?
O1 C1 C2 109.7(16) . . ?
C10 C1 O1 109.5(17) 3_655 . ?
C10 C1 C2 115.6(18) 3_655 . ?
O26 C26 C25 113.4(17) . . ?
C27 C26 O26 111(2) . . ?
C27 C26 C25 116(2) . . ?
O5 C6 C5 101.7(15) . . ?
C7 C6 O5 110.9(16) . . ?
C7 C6 C5 115.1(18) . . ?
O15 C18 C17 105.4(16) . . ?
O14 C18 O15 109.3(19) . . ?
O14 C18 C17 116(2) . . ?
O24 C31 C30 103.7(18) . . ?
O24 C31 C32 113(2) . . ?
C32 C31 C30 113(2) . . ?
O10 C24 O18 115.5(19) 4_565 . ?
O10 C24 C23 113.4(17) 4_565 . ?
O18 C24 C23 113.1(19) . . ?
C34 C35 O20 109.5(19) . . ?
O3 C3 C11 107.5(16) . 3_655 ?
O3 C3 C2 101.6(16) . . ?
C2 C3 C11 104.6(17) . 3_655 ?
O9 C12 C11 105.5(15) . . ?
O19 C23 C22 113.9(18) . . ?
O19 C23 C24 110.1(19) . . ?
C24 C23 C22 101.4(19) . . ?
O17 C19 C20 104.4(18) . . ?
O10 C15 C14 105.2(19) . . ?
O10 C15 C16 102.4(17) . . ?
C14 C15 C16 109.8(19) . . ?
O3 C4 C5 107.8(17) . . ?
O30 C4 O3 112.0(17) . . ?
O30 C4 C5 119.3(18) . . ?
C26 C27 O25 111(2) . . ?
C26 C27 C28 111(2) . . ?
O25 C27 C28 114.2(17) . . ?
O6 C9 C8 104.3(16) . . ?
O18 C20 C21 108.2(18) . . ?
O18 C20 C19 110.5(17) . . ?
C21 C20 C19 116.8(19) . . ?
O29 C25 O27 110(2) . . ?
O29 C25 C26 108(2) . . ?
O27 C25 C26 108.0(17) . . ?
O23 C28 C27 104(2) . . ?
O23 C28 C29 114(2) . . ?
C29 C28 C27 109.9(18) . . ?
O4 C5 C6 113.7(18) . . ?
O4 C5 C4 120.7(19) . . ?
C4 C5 C6 103.4(18) . . ?
C17 C16 C15 108.0(18) . . ?
O12 C16 C17 107.6(19) . . ?
O12 C16 C15 105.6(18) . . ?
O27 C29 C28 104.8(19) . . ?
C36 C29 O27 109(2) . . ?
C36 C29 C28 114(2) . . ?
O28 C36 C29 118(2) . . ?
I1 Cl2 Mo3 31.6(5) . . ?
I4 Cl3 Mo1 28.9(4) . . ?

_smtbx_masks_special_details     ?
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 -0.278 -0.227 -0.213 12932.0 6670.7 ?
2 0.000 0.000 0.500 330.6 133.9 ?
3 0.500 0.500 0.000 330.6 133.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.74(5)
2 0.26(5)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_job_sq
_database_code_depnum_ccdc_archive 'CCDC 1987555'
loop_
_audit_author_name
_audit_author_address
'clement falaise'
;university of Versailles
France
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_H-M_alt        'P 62 2 2'
_space_group_name_Hall           'P 62 2c (0 0 1)'
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'

_cell_length_a                   19.805(2)
_cell_length_b                   19.805
_cell_length_c                   57.843(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19649(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.724
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7557
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'bruker D8 Advance'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_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_coef       .
_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_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0920
_refine_ls_restrained_S_all      1.028
_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
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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) . . ?

_smtbx_masks_special_details     ?
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 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.74(2)
2 0.26(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test
_database_code_depnum_ccdc_archive 'CCDC 1987557'
loop_
_audit_author_name
_audit_author_address
'clement falaise'
;university of Versailles
France
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4.5 I8 Mo6, Al13 O40, 2(C48 H54 O40), 4(Cl)'
_chemical_formula_sum            'C96 H108 Al13 Cl8.50 I8 Mo6 O120'
_chemical_formula_weight         5424.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_H-M_alt        'P 62 2 2'
_space_group_name_Hall           'P 62 2c (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/3'
'-y, x-y, z+2/3'
'-x, -y, z'
'-x+y, -x, z+1/3'
'y, -x+y, z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'y, x, -z+2/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'

_cell_length_a                   19.751(2)
_cell_length_b                   19.751
_cell_length_c                   57.616(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19465(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7900
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            189091
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.887
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'bruker D8 Advance'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11960
_reflns_number_total             15487
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         3.041
_refine_diff_density_min         -4.736
_refine_diff_density_rms         0.298
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.28(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.738
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         15487
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.1367
_refine_ls_restrained_S_all      1.741
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3625
_refine_ls_wR_factor_ref         0.4039
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.72(5)
 0.28(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C24A-O19A
 1.45 with sigma of 0.002
 C23A-C24A
 1.45 with sigma of 0.002
 C9A-O5A
 1.45 with sigma of 0.002
 C21A-O17A
 1.45 with sigma of 0.002
 C20A-C21A
 1.45 with sigma of 0.002
 Mo1_$2-Mo4_$3
 0.32 with sigma of 0.002
 C23A-O19A
 2.6 with sigma of 0.02
 O18A-C24A
 2.4 with sigma of 0.04
 C24A-C3A_$1
 2.6 with sigma of 0.04
 C8A-O5A
 2.6 with sigma of 0.02
 O4A-C9A
 2.4 with sigma of 0.02
 C7A-C9A
 2.6 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19A) = Uanis(O18A) = Uanis(O15A) = Uanis(O16A) = Uanis(O13A) =
Uanis(O14A) = Uanis(O10A) = Uanis(O9A) = Uanis(O7A) = Uanis(O8A) = Uanis(O11A)
= Uanis(O17A) = Uanis(O5A) = Uanis(O4A) = Uanis(O2A) = Uanis(O3A) = Uanis(O6A)
= Uanis(O1A) = Uanis(O20A) = Uanis(O12A)
Uanis(C24A) = Uanis(C21A) = Uanis(C23A) = Uanis(C20A) = Uanis(C19A) =
Uanis(C22A) = Uanis(C17A) = Uanis(C18A) = Uanis(C16A) = Uanis(C13A) =
Uanis(C11A) = Uanis(C14A) = Uanis(C15A) = Uanis(C10A) = Uanis(C12A) =
Uanis(C9A) = Uanis(C8A) = Uanis(C7A) = Uanis(C5A) = Uanis(C6A) = Uanis(C4A) =
Uanis(C3A) = Uanis(C2A) = Uanis(C1A)
Uanis(O1) = Uanis(O4) = Uanis(O5) = Uanis(O7) = Uanis(O9) = Uanis(O8) =
Uanis(O6) = Uanis(O2) = Uanis(O3) = Uanis(O10)
Uiso(I3AA) = Uiso(I1AA) = Uiso(I0AA) = Uiso(I2AA)
Uiso(Mo4) = Uiso(Mo2A) = Uiso(Mo1) = Uiso(Mo0A)
5. Others
 Fixed Sof: I1(0.75) Mo1A(0.375) Mo3(0.75) I4AA(0.75) Cl1(0.375) Cl2(0.75)
 Mo1(0.0625) Mo4(0.0625) I0AA(0.125) I1AA(0.125) I3AA(0.125) I2AA(0.125)
 Mo2A(0.125) Mo0A(0.125)
6.a Ternary CH refined with riding coordinates:
 C11A(H11A), C12A(H12A), C10A(H10A), C14A(H14A), C13A(H13A), C6A(H6A),
 C7A(H7A), C4A(H4A), C5A(H5A), C16A(H16A), C17A(H13B), C19A(H19A), C18A(H18A),
 C1A(H1A), C2A(H2A), C8A(H8A), C22A(H22A), C20A(H20A), C23A(H23A)
6.b Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C21A(H21A,H21B), C9A(H9AA,H9AB), C24A(H24A,H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.39999(8) -0.00058(9) 0.45153(2) 0.0424(4) Uani 0.75 1 d . . . . .
Mo1A Mo 0.40290(10) 0.000000 0.500000 0.0367(5) Uani 0.75 2 d S T P . .
Mo3 Mo 0.53910(10) 0.07805(11) 0.47682(3) 0.0369(4) Uani 0.75 1 d . . . . .
I4AA I 0.31936(8) -0.16208(9) 0.49995(2) 0.0479(4) Uani 0.75 1 d . . . . .
Al1 Al 0.000000 0.000000 0.333333 0.045(2) Uani 1 4 d S T P . .
Cl1 Cl 0.2815(3) 0.000000 0.500000 0.062(2) Uani 0.75 2 d S T P . .
Cl2 Cl 0.5893(4) 0.1811(3) 0.44703(10) 0.0489(12) Uani 0.75 1 d . . . . .
Al2 Al -0.0835(4) -0.0251(4) 0.38674(8) 0.0605(18) Uani 1 1 d . . . . .
Al3 Al -0.1905(4) -0.1326(5) 0.35074(7) 0.0597(17) Uani 1 1 d . . . . .
Al4 Al -0.1392(4) 0.0385(4) 0.35094(8) 0.0591(17) Uani 1 1 d . . . . .
O10 O -0.0522(9) 0.1324(9) 0.34777(17) 0.0573(13) Uani 1 1 d . . . . .
O3 O -0.1928(9) -0.1383(10) 0.32072(17) 0.0573(13) Uani 1 1 d . . . . .
O5 O -0.1710(9) -0.1177(9) 0.38507(16) 0.0573(13) Uani 1 1 d . . . . .
O2 O -0.0883(9) -0.0256(9) 0.35150(16) 0.0573(13) Uani 1 1 d . . . . .
O8 O -0.2249(9) -0.0572(9) 0.35049(17) 0.0573(13) Uani 1 1 d . . . . .
O1 O 0.0182(8) 0.0681(9) 0.38995(16) 0.0573(13) Uani 1 1 d . . . . .
O9 O -0.2083(9) 0.0884(9) 0.35405(16) 0.0573(13) Uani 1 1 d . . . . .
O7A O 0.3768(9) 0.1961(11) 0.4299(2) 0.0691(10) Uani 1 1 d . . . . .
O10A O 0.3014(9) 0.0744(11) 0.3995(2) 0.0691(10) Uani 1 1 d . . . . .
C11A C 0.4512(13) 0.1486(13) 0.3971(3) 0.0576(10) Uani 1 1 d . . . . .
H11A H 0.459996 0.141474 0.413425 0.069 Uiso 1 1 calc R . . . .
O8A O 0.4454(9) 0.2854(11) 0.3989(2) 0.0691(10) Uani 1 1 d . . . . .
O9A O 0.4279(10) 0.0702(11) 0.3811(2) 0.0691(10) Uani 1 1 d . . . . .
O7 O -0.1346(9) 0.0288(9) 0.38341(17) 0.0573(13) Uani 1 1 d . . . . .
C12A C 0.3775(12) 0.1462(13) 0.3933(3) 0.0576(10) Uani 1 1 d . . . . .
H12A H 0.374911 0.154473 0.376620 0.069 Uiso 1 1 calc R . . . .
C10A C 0.3798(13) 0.2196(13) 0.4060(3) 0.0576(10) Uani 1 1 d . . . . .
H10A H 0.333027 0.222590 0.402159 0.069 Uiso 1 1 calc R . . . .
C14A C 0.5184(12) 0.2767(12) 0.4027(3) 0.0576(10) Uani 1 1 d . . . . .
H14A H 0.521574 0.265788 0.419133 0.069 Uiso 1 1 calc R . . . .
O4 O -0.0969(9) -0.0304(9) 0.41928(17) 0.0573(13) Uani 1 1 d . . . . .
C13A C 0.5082(13) 0.2074(13) 0.3881(3) 0.0576(10) Uani 1 1 d . . . . .
H13A H 0.502300 0.212993 0.371450 0.069 Uiso 1 1 calc R . . . .
O12A O 0.5796(9) 0.2001(11) 0.3943(2) 0.0691(10) Uani 1 1 d . . . . .
C6A C 0.2822(12) 0.1457(14) 0.4610(3) 0.0576(10) Uani 1 1 d . . . . .
H6A H 0.314955 0.133207 0.470873 0.069 Uiso 1 1 calc R . . . .
O16A O 0.7043(10) 0.2861(11) 0.3832(2) 0.0691(10) Uani 1 1 d . . . . .
O4A O 0.3297(9) 0.2994(11) 0.4777(2) 0.0691(10) Uani 1 1 d D . . . .
O2A O 0.3102(9) 0.1952(11) 0.5064(2) 0.0691(10) Uani 1 1 d . . . . .
C7A C 0.3325(12) 0.2162(11) 0.4450(3) 0.0576(10) Uani 1 1 d D . . . .
H7A H 0.300034 0.232046 0.436260 0.069 Uiso 1 1 calc R . . . .
C4A C 0.2750(13) 0.2222(13) 0.4916(3) 0.0576(10) Uani 1 1 d . . . . .
H4A H 0.237774 0.230757 0.500540 0.069 Uiso 1 1 calc R . . . .
O6A O 0.2362(9) 0.0820(11) 0.4441(2) 0.0691(10) Uani 1 1 d . . . . .
O11A O 0.5962(9) 0.4272(11) 0.4094(2) 0.0691(10) Uani 1 1 d . . . . .
C5A C 0.2289(13) 0.1565(13) 0.4742(3) 0.0576(10) Uani 1 1 d . . . . .
H5A H 0.198827 0.171364 0.463976 0.069 Uiso 1 1 calc R . . . .
C16A C 0.6281(12) 0.2110(13) 0.3712(3) 0.0576(10) Uani 1 1 d . . . . .
H16A H 0.607631 0.223528 0.357353 0.069 Uiso 1 1 calc R . . . .
C15A C 0.5865(12) 0.3644(12) 0.3969(3) 0.0576(10) Uani 1 1 d . . . . .
H15A H 0.635613 0.364482 0.397597 0.069 Uiso 1 1 calc R . . . .
H15B H 0.579429 0.374425 0.380825 0.069 Uiso 1 1 calc R . . . .
O3A O 0.1711(9) 0.0767(11) 0.4870(2) 0.0691(10) Uani 1 1 d . . . . .
O15A O 0.7906(10) 0.2006(11) 0.4198(2) 0.0691(10) Uani 1 1 d . . . . .
O13A O 0.5717(10) 0.0872(11) 0.3675(3) 0.0691(10) Uani 1 1 d . . . . .
C17A C 0.6203(14) 0.1150(13) 0.3708(3) 0.0576(10) Uani 1 1 d . . . . .
H13B H 0.650024 0.113422 0.357406 0.069 Uiso 1 1 calc R . . . .
C3A C 0.3111(12) 0.2043(12) 0.5316(3) 0.0576(10) Uani 1 1 d D . . . .
C19A C 0.7538(12) 0.2070(13) 0.3984(3) 0.0576(10) Uani 1 1 d . . . . .
H19A H 0.788515 0.218646 0.384997 0.069 Uiso 1 1 calc R . . . .
C18A C 0.6777(12) 0.1345(13) 0.3946(3) 0.0576(10) Uani 1 1 d . . . . .
H18A H 0.645191 0.125865 0.408353 0.069 Uiso 1 1 calc R . . . .
C21A C 0.7993(10) 0.3475(7) 0.4093(3) 0.0576(10) Uani 1 1 d D . . . .
H21A H 0.842062 0.352700 0.399781 0.069 Uiso 1 1 calc R . . . .
H21B H 0.811074 0.338324 0.424953 0.069 Uiso 1 1 calc R . . . .
O17A O 0.8108(9) 0.4260(8) 0.4102(2) 0.0691(10) Uani 1 1 d D . . . .
O14A O 0.6853(9) 0.0652(11) 0.3913(2) 0.0691(10) Uani 1 1 d . . . . .
C1A C 0.2770(13) 0.1538(13) 0.5674(3) 0.0576(10) Uani 1 1 d . . . . .
H1A H 0.237331 0.169422 0.569102 0.069 Uiso 1 1 calc R . . . .
C2A C 0.2865(12) 0.1380(13) 0.5437(3) 0.0576(10) Uani 1 1 d . . . . .
H2A H 0.322408 0.117506 0.542284 0.069 Uiso 1 1 calc R . . . .
O20A O 0.2589(9) 0.0821(11) 0.5820(2) 0.0691(10) Uani 1 1 d . . . . .
O18A O 0.9039(9) 0.2748(11) 0.4340(2) 0.0691(10) Uani 1 1 d D . . . .
O1A O 0.2115(9) 0.0844(11) 0.5360(2) 0.0691(10) Uani 1 1 d . . . . .
C8A C 0.3801(13) 0.2769(12) 0.4650(3) 0.0576(10) Uani 1 1 d D . . . .
H8A H 0.407839 0.259221 0.475192 0.069 Uiso 1 1 calc R . . . .
C22A C 0.8557(13) 0.2112(13) 0.4198(3) 0.0576(10) Uani 1 1 d . . . . .
H22A H 0.876246 0.220632 0.403936 0.069 Uiso 1 1 calc R . . . .
C20A C 0.7333(10) 0.2731(9) 0.4024(3) 0.0576(10) Uani 1 1 d D . . . .
H20A H 0.693426 0.255868 0.414558 0.069 Uiso 1 1 calc R . . . .
Cl3 Cl 0.0532(6) 0.2406(5) 0.38694(15) 0.102(2) Uani 1 1 d . . . . .
O6 O -0.2917(9) -0.2199(10) 0.35347(16) 0.0573(13) Uani 1 1 d . . . . .
C23A C 0.8861(10) 0.2760(9) 0.4590(3) 0.0576(10) Uani 1 1 d D . . . .
H23A H 0.832146 0.264844 0.460797 0.069 Uiso 1 1 calc R . . . .
C9A C 0.4380(9) 0.3617(11) 0.4528(2) 0.0576(10) Uani 1 1 d D . . . .
H9AA H 0.455749 0.402450 0.464451 0.069 Uiso 1 1 calc R . . . .
H9AB H 0.483639 0.361491 0.446627 0.069 Uiso 1 1 calc R . . . .
O19A O 1.0216(7) 0.3795(10) 0.4652(2) 0.0691(10) Uani 1 1 d D . . . .
C24A C 0.9392(7) 0.3511(9) 0.4694(3) 0.0576(10) Uani 1 1 d D . . . .
H24A H 0.930462 0.347149 0.486060 0.069 Uiso 1 1 calc R . . . .
H24B H 0.926497 0.389391 0.463562 0.069 Uiso 1 1 calc R . . . .
O5A O 0.4000(9) 0.3796(10) 0.4342(2) 0.0691(10) Uani 1 1 d D . . . .
Mo1 Mo 0.4294(11) -0.0063(6) 0.4766(4) 0.0229(9) Uiso 0.0625 1 d D . . . .
Mo4 Mo 0.4277(12) -0.0123(6) 0.5229(4) 0.0229(9) Uiso 0.0625 1 d D U . . .
I0AA I 0.3546(8) -0.1519(8) 0.4751(2) 0.0724(13) Uiso 0.125 1 d . . . . .
I1AA I 0.3414(8) -0.1724(8) 0.5246(2) 0.0724(13) Uiso 0.125 1 d . . . . .
I3AA I 0.3303(5) 0.000000 0.500000 0.0724(13) Uiso 0.25 2 d S T P . .
I2AA I 0.4629(8) -0.0127(8) 0.4421(2) 0.0724(13) Uiso 0.125 1 d . . . . .
Mo2A Mo 0.4169(5) -0.0711(5) 0.51634(14) 0.0229(9) Uiso 0.125 1 d . . . . .
Mo0A Mo 0.5921(5) 0.0902(5) 0.48405(14) 0.0229(9) Uiso 0.125 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Mo1A 2.7931(13) . ?
I1 Mo3 2.796(2) . ?
I1 Mo3 2.784(2) 4_655 ?
I1 Mo1 1.58(2) . ?
I1 Mo4 1.63(2) 7_556 ?
I1 I0AA 2.982(13) . ?
I1 I3AA 3.116(4) . ?
I1 I2AA 1.481(13) . ?
I1 I2AA 2.643(13) 4_655 ?
I1 Mo2A 2.448(8) 7_556 ?
I1 Mo0A 2.635(8) 4_655 ?
Mo1A Mo3 2.691(2) 11_656 ?
Mo1A Mo3 2.691(2) 4_655 ?
Mo1A Cl1 2.399(7) . ?
Mo1A Mo1 1.47(2) 7_556 ?
Mo1A Mo1 1.47(2) . ?
Mo1A Mo4 1.47(2) . ?
Mo1A Mo4 1.47(2) 7_556 ?
Mo1A I3AA 1.433(10) . ?
Mo1A Mo2A 1.823(8) . ?
Mo1A Mo2A 1.823(8) 7_556 ?
Mo1A Mo0A 2.050(8) 11_656 ?
Mo1A Mo0A 2.050(8) 4_655 ?
Mo3 Cl2 2.460(5) . ?
Mo3 Mo1 1.811(18) 4_655 ?
Mo3 Mo1 1.964(16) . ?
Mo3 Mo4 1.725(17) 7_556 ?
Mo3 Mo4 2.022(17) 11_656 ?
Mo3 I0AA 1.866(14) 4_655 ?
Mo3 I1AA 2.159(14) 7_556 ?
Mo3 I2AA 2.369(13) 4_655 ?
Mo3 Mo2A 1.027(8) 7_556 ?
Mo3 Mo2A 2.466(8) 4_655 ?
Mo3 Mo0A 2.447(8) 11_656 ?
Mo3 Mo0A 1.037(8) . ?
I4AA Mo1 3.051(15) . ?
I4AA Mo4 2.959(15) . ?
I4AA I0AA 1.563(13) . ?
I4AA I1AA 1.528(14) . ?
I4AA I3AA 3.099(5) . ?
I4AA Mo2A 2.091(8) . ?
I4AA Mo0A 1.853(8) 4_655 ?
Al1 O2 1.873(12) . ?
Al1 O2 1.873(12) 10 ?
Al1 O2 1.873(12) 4 ?
Al1 O2 1.873(12) 9 ?
Cl1 I3AA 0.965(11) . ?
Cl2 I0AA 2.193(15) 4_655 ?
Cl2 I1AA 2.161(14) 7_556 ?
Cl2 Mo0A 2.807(10) . ?
Al2 Al2 2.933(13) 4 ?
Al2 Al3 2.964(9) . ?
Al2 Al4 2.902(6) . ?
Al2 O5 1.783(18) . ?
Al2 O2 2.032(11) . ?
Al2 O1 1.875(10) 4 ?
Al2 O1 1.940(17) . ?
Al2 O7 1.807(10) . ?
Al2 O4 1.889(11) . ?
Al3 Al3 2.821(10) 9 ?
Al3 O3 1.945(11) 9 ?
Al3 O3 1.733(10) . ?
Al3 O5 2.008(11) . ?
Al3 O2 2.068(18) . ?
Al3 O8 1.920(12) . ?
Al3 O6 1.883(19) . ?
Al4 Al4 2.840(13) 10 ?
Al4 O10 1.861(11) 10 ?
Al4 O10 1.799(19) . ?
Al4 O2 1.973(11) . ?
Al4 O8 1.801(18) . ?
Al4 O9 2.053(11) . ?
Al4 O7 1.888(11) . ?
O7A C10A 1.44(2) . ?
O7A C7A 1.43(2) . ?
O10A C12A 1.51(3) . ?
C11A O9A 1.66(3) . ?
C11A C12A 1.45(3) . ?
C11A C13A 1.25(3) . ?
O8A C10A 1.36(3) . ?
O8A C14A 1.55(2) . ?
C12A C10A 1.60(3) . ?
C14A C13A 1.53(3) . ?
C14A C15A 1.61(3) . ?
C13A O12A 1.53(2) . ?
O12A C16A 1.59(2) . ?
C6A C7A 1.55(3) . ?
C6A O6A 1.49(3) . ?
C6A C5A 1.40(3) . ?
O16A C16A 1.65(3) . ?
O16A C20A 1.33(2) . ?
O4A C4A 1.58(3) . ?
O4A C8A 1.47(2) . ?
O2A C4A 1.37(2) . ?
O2A C3A 1.46(2) . ?
C7A C8A 1.59(3) . ?
C4A C5A 1.53(3) . ?
O11A C15A 1.36(3) . ?
C5A O3A 1.59(3) . ?
C16A C17A 1.83(3) . ?
O15A C19A 1.47(2) . ?
O15A C22A 1.19(2) . ?
O13A C17A 0.86(2) . ?
C17A C18A 1.69(3) . ?
C3A C2A 1.34(3) . ?
C3A C23A 1.58(3) 11_656 ?
C19A C18A 1.48(3) . ?
C19A C20A 1.56(3) . ?
C18A O14A 1.46(3) . ?
C21A O17A 1.450(3) . ?
C21A C20A 1.450(3) . ?
C1A C2A 1.43(2) . ?
C1A O20A 1.53(2) . ?
C1A C22A 1.57(3) 11_656 ?
C2A O1A 1.39(3) . ?
O18A C22A 1.40(3) . ?
O18A C23A 1.49(2) . ?
C8A C9A 1.64(2) . ?
C23A C24A 1.450(3) . ?
C9A O5A 1.450(3) . ?
O19A C24A 1.451(3) . ?
Mo1 Mo4 0.319(3) 7_556 ?
Mo1 I0AA 2.493(17) . ?
Mo1 I3AA 2.43(2) . ?
Mo1 I2AA 2.12(3) . ?
Mo1 Mo2A 2.57(2) . ?
Mo1 Mo2A 1.438(15) 7_556 ?
Mo1 Mo2A 2.56(2) 11_656 ?
Mo1 Mo0A 1.551(16) 4_655 ?
Mo4 I3AA 2.44(2) . ?
Mo4 I2AA 2.17(3) 7_556 ?
Mo4 Mo2A 1.136(16) . ?
Mo4 Mo0A 2.63(2) 4_655 ?
Mo4 Mo0A 1.837(16) 11_656 ?
Mo4 Mo0A 2.63(2) 7_556 ?
I0AA I1AA 2.824(19) 11_656 ?
I0AA I1AA 2.876(18) . ?
I0AA Mo2A 2.737(15) 11_656 ?
I0AA Mo2A 2.785(15) . ?
I0AA Mo0A 1.257(16) 4_655 ?
I1AA Mo2A 1.863(16) . ?
I1AA Mo0A 2.772(16) 4_655 ?
I1AA Mo0A 2.791(15) 7_556 ?
I3AA Mo2A 2.861(11) 7_556 ?
I3AA Mo2A 2.861(11) . ?
I3AA Mo0A 3.016(11) 11_656 ?
I3AA Mo0A 3.016(11) 4_655 ?
I2AA I2AA 1.29(3) 4_655 ?
I2AA Mo2A 2.809(15) 7_556 ?
I2AA Mo2A 3.019(16) 11_656 ?
I2AA Mo0A 2.773(15) 4_655 ?
Mo2A Mo0A 1.889(12) 4_655 ?
Mo2A Mo0A 1.895(11) 7_556 ?
Mo0A Mo0A 2.612(16) 11_656 ?

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
Mo1A I1 Mo3 57.60(5) . . ?
Mo1A I1 I0AA 62.9(3) . . ?
Mo1A I1 I3AA 27.39(17) . . ?
Mo3 I1 Mo1A 57.68(5) 4_655 . ?
Mo3 I1 Mo3 57.17(8) 4_655 . ?
Mo3 I1 I0AA 37.6(3) 4_655 . ?
Mo3 I1 I0AA 92.2(3) . . ?
Mo3 I1 I3AA 81.14(15) 4_655 . ?
Mo3 I1 I3AA 81.03(15) . . ?
Mo1 I1 Mo1A 23.0(8) . . ?
Mo1 I1 Mo3 37.7(6) . 4_655 ?
Mo1 I1 Mo3 43.1(6) . . ?
Mo1 I1 Mo4 11.3(2) . 7_556 ?
Mo1 I1 I0AA 56.7(5) . . ?
Mo1 I1 I3AA 50.2(8) . . ?
Mo1 I1 I2AA 78.5(8) . 4_655 ?
Mo1 I1 Mo2A 34.0(5) . 7_556 ?
Mo1 I1 Mo0A 32.4(5) . 4_655 ?
Mo4 I1 Mo1A 24.3(7) 7_556 . ?
Mo4 I1 Mo3 45.9(6) 7_556 4_655 ?
Mo4 I1 Mo3 34.6(6) 7_556 . ?
Mo4 I1 I0AA 68.0(5) 7_556 . ?
Mo4 I1 I3AA 51.0(8) 7_556 . ?
Mo4 I1 I2AA 77.1(8) 7_556 4_655 ?
Mo4 I1 Mo2A 22.8(5) 7_556 7_556 ?
Mo4 I1 Mo0A 43.5(5) 7_556 4_655 ?
I0AA I1 I3AA 71.6(3) . . ?
I2AA I1 Mo1A 110.4(5) . . ?
I2AA I1 Mo1A 100.7(3) 4_655 . ?
I2AA I1 Mo3 58.3(5) . 4_655 ?
I2AA I1 Mo3 57.2(3) 4_655 4_655 ?
I2AA I1 Mo3 67.0(5) . . ?
I2AA I1 Mo3 51.5(3) 4_655 . ?
I2AA I1 Mo1 87.4(9) . . ?
I2AA I1 Mo4 88.5(9) . 7_556 ?
I2AA I1 I0AA 82.0(6) . . ?
I2AA I1 I0AA 88.4(4) 4_655 . ?
I2AA I1 I3AA 137.4(5) . . ?
I2AA I1 I3AA 128.0(3) 4_655 . ?
I2AA I1 I2AA 16.3(7) . 4_655 ?
I2AA I1 Mo2A 87.7(6) . 7_556 ?
I2AA I1 Mo0A 79.3(5) . 4_655 ?
Mo2A I1 Mo1A 40.0(2) 7_556 . ?
Mo2A I1 Mo3 62.9(2) 7_556 4_655 ?
Mo2A I1 Mo3 21.27(19) 7_556 . ?
Mo2A I1 I0AA 90.4(3) 7_556 . ?
Mo2A I1 I3AA 60.5(2) 7_556 . ?
Mo2A I1 I2AA 72.6(4) 7_556 4_655 ?
Mo2A I1 Mo0A 65.6(3) 7_556 4_655 ?
Mo0A I1 Mo1A 44.26(18) 4_655 . ?
Mo0A I1 Mo3 68.32(18) 4_655 . ?
Mo0A I1 Mo3 21.84(18) 4_655 4_655 ?
Mo0A I1 I0AA 24.9(3) 4_655 . ?
Mo0A I1 I3AA 62.6(2) 4_655 . ?
Mo0A I1 I2AA 79.1(3) 4_655 4_655 ?
Mo3 Mo1A Mo3 89.15(9) 11_656 4_655 ?
Cl1 Mo1A Mo3 135.42(5) . 4_655 ?
Cl1 Mo1A Mo3 135.42(5) . 11_656 ?
Mo1 Mo1A Mo3 101.9(7) 7_556 4_655 ?
Mo1 Mo1A Mo3 39.3(7) . 4_655 ?
Mo1 Mo1A Mo3 39.3(7) 7_556 11_656 ?
Mo1 Mo1A Mo3 101.9(7) . 11_656 ?
Mo1 Mo1A Cl1 113.4(8) 7_556 . ?
Mo1 Mo1A Cl1 113.4(8) . . ?
Mo1 Mo1A Mo1 133.1(17) . 7_556 ?
Mo1 Mo1A Mo2A 102.1(8) 7_556 7_556 ?
Mo1 Mo1A Mo2A 50.4(5) 7_556 . ?
Mo1 Mo1A Mo2A 50.4(6) . 7_556 ?
Mo1 Mo1A Mo2A 102.1(8) . . ?
Mo1 Mo1A Mo0A 48.9(6) 7_556 11_656 ?
Mo1 Mo1A Mo0A 105.8(6) 7_556 4_655 ?
Mo1 Mo1A Mo0A 48.9(6) . 4_655 ?
Mo1 Mo1A Mo0A 105.8(6) . 11_656 ?
Mo4 Mo1A Mo3 47.8(7) . 11_656 ?
Mo4 Mo1A Mo3 94.5(7) . 4_655 ?
Mo4 Mo1A Mo3 47.8(7) 7_556 4_655 ?
Mo4 Mo1A Mo3 94.5(7) 7_556 11_656 ?
Mo4 Mo1A Cl1 114.6(9) . . ?
Mo4 Mo1A Cl1 114.6(9) 7_556 . ?
Mo4 Mo1A Mo1 130.2(7) 7_556 7_556 ?
Mo4 Mo1A Mo1 12.46(13) 7_556 . ?
Mo4 Mo1A Mo1 130.2(7) . . ?
Mo4 Mo1A Mo1 12.46(13) . 7_556 ?
Mo4 Mo1A Mo4 130.8(17) 7_556 . ?
Mo4 Mo1A Mo2A 109.6(8) . 7_556 ?
Mo4 Mo1A Mo2A 38.5(6) . . ?
Mo4 Mo1A Mo2A 38.5(6) 7_556 7_556 ?
Mo4 Mo1A Mo2A 109.6(8) 7_556 . ?
Mo4 Mo1A Mo0A 95.4(6) . 4_655 ?
Mo4 Mo1A Mo0A 60.3(6) . 11_656 ?
Mo4 Mo1A Mo0A 60.3(6) 7_556 4_655 ?
Mo4 Mo1A Mo0A 95.4(6) 7_556 11_656 ?
I3AA Mo1A Mo3 135.42(5) . 4_655 ?
I3AA Mo1A Mo3 135.42(5) . 11_656 ?
I3AA Mo1A Cl1 0.000(3) . . ?
I3AA Mo1A Mo1 113.4(8) . 7_556 ?
I3AA Mo1A Mo1 113.4(8) . . ?
I3AA Mo1A Mo4 114.6(9) . . ?
I3AA Mo1A Mo4 114.6(9) . 7_556 ?
I3AA Mo1A Mo2A 122.5(3) . . ?
I3AA Mo1A Mo2A 122.5(3) . 7_556 ?
I3AA Mo1A Mo0A 118.9(2) . 11_656 ?
I3AA Mo1A Mo0A 118.9(2) . 4_655 ?
Mo2A Mo1A Mo3 62.8(3) . 4_655 ?
Mo2A Mo1A Mo3 72.1(3) . 11_656 ?
Mo2A Mo1A Mo3 72.1(3) 7_556 4_655 ?
Mo2A Mo1A Mo3 62.8(3) 7_556 11_656 ?
Mo2A Mo1A Cl1 122.5(3) 7_556 . ?
Mo2A Mo1A Cl1 122.5(3) . . ?
Mo2A Mo1A Mo2A 115.0(5) 7_556 . ?
Mo2A Mo1A Mo0A 58.0(3) 7_556 11_656 ?
Mo2A Mo1A Mo0A 90.6(3) . 11_656 ?
Mo2A Mo1A Mo0A 90.6(3) 7_556 4_655 ?
Mo2A Mo1A Mo0A 58.0(3) . 4_655 ?
Mo0A Mo1A Mo3 20.0(2) 11_656 11_656 ?
Mo0A Mo1A Mo3 20.0(2) 4_655 4_655 ?
Mo0A Mo1A Mo3 104.6(2) 11_656 4_655 ?
Mo0A Mo1A Mo3 104.6(2) 4_655 11_656 ?
Mo0A Mo1A Cl1 118.9(2) 4_655 . ?
Mo0A Mo1A Cl1 118.9(2) 11_656 . ?
Mo0A Mo1A Mo0A 122.3(5) 11_656 4_655 ?
Mo1 Mo3 Cl2 119.3(6) 4_655 . ?
Mo1 Mo3 Cl2 121.0(7) . . ?
Mo1 Mo3 Mo1 90.1(9) 4_655 . ?
Mo1 Mo3 Mo4 82.9(4) . 11_656 ?
Mo1 Mo3 Mo4 7.2(8) 4_655 11_656 ?
Mo1 Mo3 I0AA 85.4(7) 4_655 4_655 ?
Mo1 Mo3 I1AA 173.8(7) 4_655 7_556 ?
Mo1 Mo3 I1AA 95.6(6) . 7_556 ?
Mo1 Mo3 I2AA 79.8(7) . 4_655 ?
Mo1 Mo3 I2AA 59.1(8) 4_655 4_655 ?
Mo1 Mo3 Mo2A 72.1(7) 4_655 4_655 ?
Mo1 Mo3 Mo2A 103.2(7) . 4_655 ?
Mo1 Mo3 Mo0A 79.0(7) . 11_656 ?
Mo1 Mo3 Mo0A 110.0(7) 4_655 11_656 ?
Mo4 Mo3 Cl2 124.0(6) 11_656 . ?
Mo4 Mo3 Cl2 117.7(7) 7_556 . ?
Mo4 Mo3 Mo1 6.6(9) 7_556 . ?
Mo4 Mo3 Mo1 96.6(4) 7_556 4_655 ?
Mo4 Mo3 Mo4 89.5(9) 7_556 11_656 ?
Mo4 Mo3 I0AA 176.7(9) 7_556 4_655 ?
Mo4 Mo3 I1AA 89.1(7) 7_556 7_556 ?
Mo4 Mo3 I1AA 177.7(7) 11_656 7_556 ?
Mo4 Mo3 I2AA 83.9(8) 7_556 4_655 ?
Mo4 Mo3 I2AA 58.7(7) 11_656 4_655 ?
Mo4 Mo3 Mo2A 73.2(7) 11_656 4_655 ?
Mo4 Mo3 Mo2A 104.4(8) 7_556 4_655 ?
Mo4 Mo3 Mo0A 76.1(8) 7_556 11_656 ?
Mo4 Mo3 Mo0A 107.6(7) 11_656 11_656 ?
I0AA Mo3 Cl2 59.0(4) 4_655 . ?
I0AA Mo3 Mo1 174.3(7) 4_655 . ?
I0AA Mo3 Mo4 92.5(6) 4_655 11_656 ?
I0AA Mo3 I1AA 88.8(6) 4_655 7_556 ?
I0AA Mo3 I2AA 94.9(5) 4_655 4_655 ?
I0AA Mo3 Mo2A 78.7(4) 4_655 4_655 ?
I0AA Mo3 Mo0A 105.7(4) 4_655 11_656 ?
I1AA Mo3 Cl2 55.3(4) 7_556 . ?
I1AA Mo3 I2AA 119.4(5) 7_556 4_655 ?
I1AA Mo3 Mo2A 108.9(4) 7_556 4_655 ?
I1AA Mo3 Mo0A 73.7(4) 7_556 11_656 ?
I2AA Mo3 Cl2 75.7(3) 4_655 . ?
I2AA Mo3 Mo2A 131.2(4) 4_655 4_655 ?
I2AA Mo3 Mo0A 156.1(4) 4_655 11_656 ?
Mo2A Mo3 Cl2 133.1(3) 4_655 . ?
Mo2A Mo3 Cl2 109.9(5) 7_556 . ?
Mo2A Mo3 Mo1 126.6(7) 7_556 4_655 ?
Mo2A Mo3 Mo1 45.2(7) 7_556 . ?
Mo2A Mo3 Mo4 120.0(7) 7_556 11_656 ?
Mo2A Mo3 Mo4 39.3(8) 7_556 7_556 ?
Mo2A Mo3 I0AA 140.5(6) 7_556 4_655 ?
Mo2A Mo3 I1AA 59.6(6) 7_556 7_556 ?
Mo2A Mo3 I2AA 120.2(6) 7_556 4_655 ?
Mo2A Mo3 Mo2A 89.3(5) 7_556 4_655 ?
Mo2A Mo3 Mo0A 133.5(7) 7_556 . ?
Mo2A Mo3 Mo0A 46.2(5) 7_556 11_656 ?
Mo0A Mo3 Cl2 125.3(2) 11_656 . ?
Mo0A Mo3 Cl2 98.4(5) . . ?
Mo0A Mo3 Mo1 58.7(7) . 4_655 ?
Mo0A Mo3 Mo1 139.1(8) . . ?
Mo0A Mo3 Mo4 143.5(8) . 7_556 ?
Mo0A Mo3 Mo4 64.7(7) . 11_656 ?
Mo0A Mo3 I0AA 39.7(6) . 4_655 ?
Mo0A Mo3 I1AA 117.3(6) . 7_556 ?
Mo0A Mo3 I2AA 101.8(6) . 4_655 ?
Mo0A Mo3 Mo2A 45.5(5) . 4_655 ?
Mo0A Mo3 Mo2A 45.4(3) 11_656 4_655 ?
Mo0A Mo3 Mo0A 87.3(5) . 11_656 ?
Mo1A I4AA Mo3 58.00(6) . 7_556 ?
Mo1A I4AA Mo3 58.01(6) . 4_655 ?
Mo1A I4AA Mo1 28.8(4) . . ?
Mo1A I4AA Mo4 29.5(4) . . ?
Mo1A I4AA I3AA 27.55(17) . . ?
Mo3 I4AA Mo3 57.46(7) 4_655 7_556 ?
Mo3 I4AA Mo1 35.8(4) 4_655 . ?
Mo3 I4AA Mo1 67.2(4) 7_556 . ?
Mo3 I4AA Mo4 66.9(4) 4_655 . ?
Mo3 I4AA Mo4 34.8(4) 7_556 . ?
Mo3 I4AA I3AA 81.57(15) 4_655 . ?
Mo3 I4AA I3AA 81.56(15) 7_556 . ?
Mo1 I4AA I3AA 46.5(4) . . ?
Mo4 I4AA Mo1 52.7(3) . . ?
Mo4 I4AA I3AA 47.5(4) . . ?
I0AA I4AA Mo1A 83.3(5) . . ?
I0AA I4AA Mo3 39.8(5) . 4_655 ?
I0AA I4AA Mo3 96.6(5) . 7_556 ?
I0AA I4AA Mo1 54.5(6) . . ?
I0AA I4AA Mo4 103.2(7) . . ?
I0AA I4AA I3AA 94.1(5) . . ?
I0AA I4AA Mo2A 98.3(6) . . ?
I0AA I4AA Mo0A 42.1(6) . 4_655 ?
I1AA I4AA Mo1A 96.2(5) . . ?
I1AA I4AA Mo3 104.9(5) . 4_655 ?
I1AA I4AA Mo3 50.5(5) . 7_556 ?
I1AA I4AA Mo1 115.9(7) . . ?
I1AA I4AA Mo4 66.8(7) . . ?
I1AA I4AA I0AA 137.0(7) . . ?
I1AA I4AA I3AA 105.0(5) . . ?
I1AA I4AA Mo2A 59.6(6) . . ?
I1AA I4AA Mo0A 109.8(6) . 4_655 ?
Mo2A I4AA Mo1A 41.1(2) . . ?
Mo2A I4AA Mo3 18.1(2) . 7_556 ?
Mo2A I4AA Mo3 58.9(2) . 4_655 ?
Mo2A I4AA Mo1 56.4(5) . . ?
Mo2A I4AA Mo4 16.9(5) . . ?
Mo2A I4AA I3AA 63.5(3) . . ?
Mo0A I4AA Mo1A 47.7(3) 4_655 . ?
Mo0A I4AA Mo3 59.8(3) 4_655 7_556 ?
Mo0A I4AA Mo3 11.9(3) 4_655 4_655 ?
Mo0A I4AA Mo1 23.9(5) 4_655 . ?
Mo0A I4AA Mo4 61.4(5) 4_655 . ?
Mo0A I4AA I3AA 69.9(3) 4_655 . ?
Mo0A I4AA Mo2A 56.9(3) 4_655 . ?
O2 Al1 O2 110.2(7) 9 4 ?
O2 Al1 O2 106.2(9) 10 4 ?
O2 Al1 O2 112.1(6) 9 10 ?
O2 Al1 O2 106.2(9) 9 . ?
O2 Al1 O2 110.2(7) 10 . ?
O2 Al1 O2 112.1(6) 4 . ?
I3AA Cl1 Mo1A 0.000(5) . . ?
Mo3 Cl2 Mo0A 21.43(18) . . ?
I0AA Cl2 Mo3 46.8(4) 4_655 . ?
I0AA Cl2 Mo0A 25.5(4) 4_655 . ?
I1AA Cl2 Mo3 55.2(4) 7_556 . ?
I1AA Cl2 I0AA 80.9(5) 7_556 4_655 ?
I1AA Cl2 Mo0A 66.9(4) 7_556 . ?
Al2 Al2 Al3 121.40(19) 4 . ?
Al4 Al2 Al2 117.3(3) . 4 ?
Al4 Al2 Al3 61.6(2) . . ?
O5 Al2 Al2 134.1(5) . 4 ?
O5 Al2 Al3 41.4(4) . . ?
O5 Al2 Al4 91.4(4) . . ?
O5 Al2 O2 85.6(6) . . ?
O5 Al2 O1 94.2(7) . 4 ?
O5 Al2 O1 172.4(5) . . ?
O5 Al2 O7 93.4(7) . . ?
O5 Al2 O4 87.7(7) . . ?
O2 Al2 Al2 92.5(4) . 4 ?
O2 Al2 Al3 44.2(5) . . ?
O2 Al2 Al4 42.8(3) . . ?
O1 Al2 Al2 40.6(5) 4 4 ?
O1 Al2 Al2 38.9(3) . 4 ?
O1 Al2 Al3 98.6(5) 4 . ?
O1 Al2 Al3 140.9(4) . . ?
O1 Al2 Al4 95.4(4) . . ?
O1 Al2 Al4 139.6(4) 4 . ?
O1 Al2 O2 97.9(4) 4 . ?
O1 Al2 O2 97.1(6) . . ?
O1 Al2 O1 78.4(7) 4 . ?
O1 Al2 O4 89.2(4) 4 . ?
O7 Al2 Al2 131.8(7) . 4 ?
O7 Al2 Al3 86.6(5) . . ?
O7 Al2 Al4 39.2(3) . . ?
O7 Al2 O2 81.9(4) . . ?
O7 Al2 O1 172.3(9) . 4 ?
O7 Al2 O1 94.0(7) . . ?
O7 Al2 O4 92.0(5) . . ?
O4 Al2 Al2 97.0(4) . 4 ?
O4 Al2 Al3 128.7(6) . . ?
O4 Al2 Al4 131.1(4) . . ?
O4 Al2 O2 170.6(7) . . ?
O4 Al2 O1 90.4(6) . . ?
Al3 Al3 Al2 120.0(2) 9 . ?
O3 Al3 Al2 97.5(5) 9 . ?
O3 Al3 Al2 137.0(7) . . ?
O3 Al3 Al3 42.8(3) . 9 ?
O3 Al3 Al3 37.2(3) 9 9 ?
O3 Al3 O3 79.8(5) . 9 ?
O3 Al3 O5 171.7(8) . . ?
O3 Al3 O5 96.2(5) 9 . ?
O3 Al3 O2 94.7(7) 9 . ?
O3 Al3 O2 93.9(7) . . ?
O3 Al3 O8 92.0(5) . . ?
O3 Al3 O6 92.4(7) . . ?
O5 Al3 Al2 35.9(5) . . ?
O5 Al3 Al3 132.2(4) . 9 ?
O5 Al3 O2 79.1(6) . . ?
O2 Al3 Al2 43.2(3) . . ?
O2 Al3 Al3 92.4(3) . 9 ?
O8 Al3 Al2 81.5(5) . . ?
O8 Al3 Al3 133.0(4) . 9 ?
O8 Al3 O3 167.0(7) . 9 ?
O8 Al3 O5 90.6(5) . . ?
O8 Al3 O2 75.6(6) . . ?
O6 Al3 Al2 130.4(4) . . ?
O6 Al3 Al3 98.5(3) . 9 ?
O6 Al3 O3 95.5(7) . 9 ?
O6 Al3 O5 95.2(6) . . ?
O6 Al3 O2 168.8(5) . . ?
O6 Al3 O8 95.0(6) . . ?
Al4 Al4 Al2 121.8(3) 10 . ?
O10 Al4 Al2 98.4(4) . . ?
O10 Al4 Al2 138.8(4) 10 . ?
O10 Al4 Al4 39.9(4) . 10 ?
O10 Al4 Al4 38.3(6) 10 10 ?
O10 Al4 O10 77.7(7) . 10 ?
O10 Al4 O2 95.0(5) 10 . ?
O10 Al4 O2 97.7(6) . . ?
O10 Al4 O9 91.9(4) 10 . ?
O10 Al4 O9 92.0(6) . . ?
O10 Al4 O7 97.8(7) . . ?
O10 Al4 O7 174.0(8) 10 . ?
O2 Al4 Al2 44.4(3) . . ?
O2 Al4 Al4 93.3(4) . 10 ?
O2 Al4 O9 169.1(7) . . ?
O8 Al4 Al2 85.2(4) . . ?
O8 Al4 Al4 133.3(5) . 10 ?
O8 Al4 O10 173.1(6) . . ?
O8 Al4 O10 95.7(7) . 10 ?
O8 Al4 O2 80.7(6) . . ?
O8 Al4 O9 90.2(6) . . ?
O8 Al4 O7 88.6(7) . . ?
O9 Al4 Al2 129.3(3) . . ?
O9 Al4 Al4 97.3(4) . 10 ?
O7 Al4 Al2 37.2(3) . . ?
O7 Al4 Al4 136.6(7) . 10 ?
O7 Al4 O2 81.5(4) . . ?
O7 Al4 O9 92.3(4) . . ?
Al4 O10 Al4 101.8(7) . 10 ?
Al3 O3 Al3 100.0(5) . 9 ?
Al2 O5 Al3 102.7(7) . . ?
Al1 O2 Al2 121.5(7) . . ?
Al1 O2 Al3 124.5(6) . . ?
Al1 O2 Al4 121.4(7) . . ?
Al2 O2 Al3 92.6(6) . . ?
Al4 O2 Al2 92.9(4) . . ?
Al4 O2 Al3 96.0(6) . . ?
Al4 O8 Al3 107.6(7) . . ?
Al2 O1 Al2 100.5(7) 4 . ?
C7A O7A C10A 115.1(14) . . ?
C12A C11A O9A 94.6(16) . . ?
C13A C11A O9A 109.7(15) . . ?
C13A C11A C12A 112.9(19) . . ?
C10A O8A C14A 110.2(15) . . ?
Al2 O7 Al4 103.5(5) . . ?
O10A C12A C10A 107.8(14) . . ?
C11A C12A O10A 120.5(17) . . ?
C11A C12A C10A 109.1(19) . . ?
O7A C10A C12A 99.6(15) . . ?
O8A C10A O7A 117.4(19) . . ?
O8A C10A C12A 107.9(15) . . ?
O8A C14A C13A 107.9(17) . . ?
O8A C14A C15A 100.1(15) . . ?
C13A C14A C15A 120.8(15) . . ?
C11A C13A C14A 104.9(16) . . ?
C11A C13A O12A 105.0(17) . . ?
O12A C13A C14A 103.9(17) . . ?
C13A O12A C16A 108.1(13) . . ?
O6A C6A C7A 102.5(14) . . ?
C5A C6A C7A 112.4(18) . . ?
C5A C6A O6A 107.2(18) . . ?
C20A O16A C16A 117.6(15) . . ?
C8A O4A C4A 101.6(14) . . ?
C4A O2A C3A 123.3(15) . . ?
O7A C7A C6A 108.7(15) . . ?
O7A C7A C8A 116.1(16) . . ?
C6A C7A C8A 96.7(14) . . ?
O2A C4A O4A 117.3(18) . . ?
O2A C4A C5A 106.3(17) . . ?
C5A C4A O4A 108.6(14) . . ?
C6A C5A C4A 108.0(19) . . ?
C6A C5A O3A 108.9(17) . . ?
C4A C5A O3A 111.4(14) . . ?
O12A C16A O16A 89.3(13) . . ?
O12A C16A C17A 97.9(13) . . ?
O16A C16A C17A 120.3(15) . . ?
O11A C15A C14A 121.9(15) . . ?
C22A O15A C19A 121.3(15) . . ?
O13A C17A C16A 99(2) . . ?
O13A C17A C18A 137(2) . . ?
C18A C17A C16A 93.2(15) . . ?
O2A C3A C23A 113.3(15) . 11_656 ?
C2A C3A O2A 114.9(18) . . ?
C2A C3A C23A 114.1(18) . 11_656 ?
O15A C19A C18A 110.2(16) . . ?
O15A C19A C20A 107.0(16) . . ?
C18A C19A C20A 105.5(15) . . ?
C19A C18A C17A 125.2(16) . . ?
O14A C18A C17A 92.9(15) . . ?
O14A C18A C19A 113.3(17) . . ?
C20A C21A O17A 132.4(16) . . ?
C2A C1A O20A 108.6(17) . . ?
C2A C1A C22A 114.5(17) . 11_656 ?
O20A C1A C22A 95.5(15) . 11_656 ?
C3A C2A C1A 107.8(19) . . ?
C3A C2A O1A 107.7(18) . . ?
O1A C2A C1A 105.3(16) . . ?
C22A O18A C23A 121.3(15) . . ?
O4A C8A C7A 110.8(17) . . ?
O4A C8A C9A 97.9(13) . . ?
C7A C8A C9A 107.9(12) . . ?
O15A C22A C1A 121.5(18) . 11_656 ?
O15A C22A O18A 110.3(18) . . ?
O18A C22A C1A 93.7(15) . 11_656 ?
O16A C20A C19A 110.8(15) . . ?
O16A C20A C21A 106.8(16) . . ?
C21A C20A C19A 114.2(15) . . ?
O18A C23A C3A 100.9(13) . 11_656 ?
C24A C23A C3A 115.5(15) . 11_656 ?
C24A C23A O18A 111.1(14) . . ?
O5A C9A C8A 112.6(14) . . ?
C23A C24A O19A 115.1(12) . . ?
I1 Mo1 Mo3 103.5(10) . . ?
I1 Mo1 Mo3 110.0(11) . 4_655 ?
I1 Mo1 I0AA 91.2(7) . . ?
I1 Mo1 I3AA 99.7(10) . . ?
I1 Mo1 I2AA 44.3(7) . . ?
I1 Mo1 Mo2A 154.2(8) . . ?
I1 Mo1 Mo2A 121.9(11) . 11_656 ?
Mo1A Mo1 I1 132.1(15) . . ?
Mo1A Mo1 Mo3 109.7(12) . 4_655 ?
Mo1A Mo1 Mo3 102.2(9) . . ?
Mo1A Mo1 I0AA 95.7(8) . . ?
Mo1A Mo1 I3AA 32.8(5) . . ?
Mo1A Mo1 I2AA 176.3(15) . . ?
Mo1A Mo1 Mo2A 43.9(6) . . ?
Mo1A Mo1 Mo2A 103.9(11) . 11_656 ?
Mo1A Mo1 Mo0A 85.4(11) . 4_655 ?
Mo3 Mo1 Mo3 89.9(9) 4_655 . ?
Mo3 Mo1 I0AA 48.3(4) 4_655 . ?
Mo3 Mo1 I0AA 138.1(10) . . ?
Mo3 Mo1 I3AA 129.6(9) 4_655 . ?
Mo3 Mo1 I3AA 121.9(7) . . ?
Mo3 Mo1 I2AA 73.7(8) 4_655 . ?
Mo3 Mo1 I2AA 79.1(8) . . ?
Mo3 Mo1 Mo2A 65.8(6) 4_655 . ?
Mo3 Mo1 Mo2A 18.8(3) 4_655 11_656 ?
Mo3 Mo1 Mo2A 73.4(7) . 11_656 ?
Mo3 Mo1 Mo2A 102.0(9) . . ?
Mo4 Mo1 I1 93(8) 7_556 . ?
Mo4 Mo1 Mo1A 84(7) 7_556 . ?
Mo4 Mo1 Mo3 38(7) 7_556 . ?
Mo4 Mo1 Mo3 128(7) 7_556 4_655 ?
Mo4 Mo1 I0AA 175(9) 7_556 . ?
Mo4 Mo1 I3AA 89(7) 7_556 . ?
Mo4 Mo1 I2AA 96(8) 7_556 . ?
Mo4 Mo1 Mo2A 16(7) 7_556 7_556 ?
Mo4 Mo1 Mo2A 110(8) 7_556 . ?
Mo4 Mo1 Mo2A 110(7) 7_556 11_656 ?
Mo4 Mo1 Mo0A 151(8) 7_556 4_655 ?
I0AA Mo1 Mo2A 65.6(5) . 11_656 ?
I0AA Mo1 Mo2A 66.7(5) . . ?
I3AA Mo1 I0AA 92.9(7) . . ?
I3AA Mo1 Mo2A 69.7(6) . . ?
I3AA Mo1 Mo2A 132.0(9) . 11_656 ?
I2AA Mo1 I0AA 85.4(7) . . ?
I2AA Mo1 I3AA 143.8(11) . . ?
I2AA Mo1 Mo2A 79.8(8) . 11_656 ?
I2AA Mo1 Mo2A 139.4(9) . . ?
Mo2A Mo1 I1 108.1(11) 7_556 . ?
Mo2A Mo1 Mo1A 77.6(10) 7_556 . ?
Mo2A Mo1 Mo3 114.9(13) 7_556 4_655 ?
Mo2A Mo1 Mo3 30.4(5) 7_556 . ?
Mo2A Mo1 I0AA 159.0(15) 7_556 . ?
Mo2A Mo1 I3AA 91.8(10) 7_556 . ?
Mo2A Mo1 I2AA 102.6(11) 7_556 . ?
Mo2A Mo1 Mo2A 62.4(6) 11_656 . ?
Mo2A Mo1 Mo2A 96.0(11) 7_556 . ?
Mo2A Mo1 Mo2A 96.4(11) 7_556 11_656 ?
Mo2A Mo1 Mo0A 134.6(16) 7_556 4_655 ?
Mo0A Mo1 I1 114.4(10) 4_655 . ?
Mo0A Mo1 Mo3 120.1(13) 4_655 . ?
Mo0A Mo1 Mo3 34.9(5) 4_655 4_655 ?
Mo0A Mo1 I0AA 24.4(5) 4_655 . ?
Mo0A Mo1 I3AA 96.0(10) 4_655 . ?
Mo0A Mo1 I2AA 96.9(10) 4_655 . ?
Mo0A Mo1 Mo2A 47.5(7) 4_655 11_656 ?
Mo0A Mo1 Mo2A 46.9(7) 4_655 . ?
I1 Mo4 Mo3 98.8(8) 7_556 11_656 ?
I1 Mo4 Mo3 112.9(12) 7_556 7_556 ?
I1 Mo4 Mo1 113.1(14) 7_556 11_656 ?
I1 Mo4 I3AA 97.8(9) 7_556 . ?
I1 Mo4 I2AA 42.9(6) 7_556 7_556 ?
I1 Mo4 Mo0A 123.5(11) 7_556 7_556 ?
I1 Mo4 Mo0A 153.5(9) 7_556 4_655 ?
I1 Mo4 Mo0A 98.8(8) 7_556 11_656 ?
Mo1A Mo4 I1 128.5(13) . 7_556 ?
Mo1A Mo4 Mo3 99.6(10) . 11_656 ?
Mo1A Mo4 Mo3 114.6(12) . 7_556 ?
Mo1A Mo4 Mo1 114.8(15) . 11_656 ?
Mo1A Mo4 I3AA 32.2(5) . . ?
Mo1A Mo4 I2AA 159.6(8) . 7_556 ?
Mo1A Mo4 Mo0A 75.7(8) . 11_656 ?
Mo1A Mo4 Mo0A 50.8(6) . 4_655 ?
Mo1A Mo4 Mo0A 106.8(11) . 7_556 ?
Mo3 Mo4 Mo3 90.5(9) 7_556 11_656 ?
Mo3 Mo4 Mo1 47.6(5) 11_656 11_656 ?
Mo3 Mo4 Mo1 42.9(5) 7_556 11_656 ?
Mo3 Mo4 I3AA 134.0(9) 7_556 . ?
Mo3 Mo4 I3AA 118.6(8) 11_656 . ?
Mo3 Mo4 I2AA 68.6(7) 11_656 7_556 ?
Mo3 Mo4 I2AA 82.9(9) 7_556 7_556 ?
Mo3 Mo4 Mo0A 13.5(3) 7_556 7_556 ?
Mo3 Mo4 Mo0A 107.5(9) 11_656 4_655 ?
Mo3 Mo4 Mo0A 80.8(7) 11_656 7_556 ?
Mo3 Mo4 Mo0A 117.9(12) 7_556 11_656 ?
Mo3 Mo4 Mo0A 64.4(6) 7_556 4_655 ?
Mo1 Mo4 I1 76(7) 7_556 7_556 ?
Mo1 Mo4 Mo1A 84(7) 7_556 . ?
Mo1 Mo4 Mo3 45(7) 7_556 11_656 ?
Mo1 Mo4 Mo3 135(8) 7_556 7_556 ?
Mo1 Mo4 Mo1 92(7) 7_556 11_656 ?
Mo1 Mo4 I3AA 84(7) 7_556 . ?
Mo1 Mo4 I2AA 76(7) 7_556 7_556 ?
Mo1 Mo4 Mo2A 159(9) 7_556 . ?
Mo1 Mo4 Mo0A 24(7) 7_556 11_656 ?
Mo1 Mo4 Mo0A 126(8) 7_556 4_655 ?
Mo1 Mo4 Mo0A 126(7) 7_556 7_556 ?
I3AA Mo4 Mo1 147.0(14) . 11_656 ?
I3AA Mo4 Mo0A 72.8(6) . 4_655 ?
I3AA Mo4 Mo0A 132.2(8) . 7_556 ?
I2AA Mo4 Mo1 70.3(10) 7_556 11_656 ?
I2AA Mo4 I3AA 138.8(10) 7_556 . ?
I2AA Mo4 Mo0A 147.3(9) 7_556 4_655 ?
I2AA Mo4 Mo0A 88.2(8) 7_556 7_556 ?
Mo2A Mo4 I1 123.5(15) . 7_556 ?
Mo2A Mo4 Mo1A 87.8(14) . . ?
Mo2A Mo4 Mo3 35.0(7) . 7_556 ?
Mo2A Mo4 Mo3 118.1(15) . 11_656 ?
Mo2A Mo4 Mo1 73.4(12) . 11_656 ?
Mo2A Mo4 I3AA 99.6(13) . . ?
Mo2A Mo4 I2AA 112.3(14) . 7_556 ?
Mo2A Mo4 Mo0A 134.9(18) . 11_656 ?
Mo2A Mo4 Mo0A 39.3(9) . 7_556 ?
Mo2A Mo4 Mo0A 38.9(9) . 4_655 ?
Mo0A Mo4 Mo3 30.7(4) 11_656 11_656 ?
Mo0A Mo4 Mo1 34.2(5) 7_556 11_656 ?
Mo0A Mo4 Mo1 83.4(9) 4_655 11_656 ?
Mo0A Mo4 Mo1 76.1(8) 11_656 11_656 ?
Mo0A Mo4 I3AA 88.4(8) 11_656 . ?
Mo0A Mo4 I2AA 87.1(8) 11_656 7_556 ?
Mo0A Mo4 Mo0A 106.0(10) 11_656 7_556 ?
Mo0A Mo4 Mo0A 59.5(5) 7_556 4_655 ?
Mo0A Mo4 Mo0A 105.5(10) 11_656 4_655 ?
I1 I0AA Mo1A 55.5(2) . . ?
Mo3 I0AA I1 65.5(4) 4_655 . ?
Mo3 I0AA Mo1A 61.6(4) 4_655 . ?
Mo3 I0AA Cl2 74.1(5) 4_655 4_655 ?
Mo3 I0AA Mo1 46.4(6) 4_655 . ?
Mo3 I0AA Mo4 45.9(5) 4_655 7_556 ?
Mo3 I0AA I1AA 49.8(4) 4_655 11_656 ?
Mo3 I0AA I1AA 92.5(6) 4_655 . ?
Mo3 I0AA Mo2A 13.8(2) 4_655 11_656 ?
Mo3 I0AA Mo2A 60.2(4) 4_655 . ?
I4AA I0AA I1 115.9(7) . . ?
I4AA I0AA Mo1A 65.8(5) . . ?
I4AA I0AA Mo3 107.8(7) . 4_655 ?
I4AA I0AA Cl2 153.3(8) . 4_655 ?
I4AA I0AA Mo1 94.8(8) . . ?
I4AA I0AA Mo4 94.7(7) . 7_556 ?
I4AA I0AA I1AA 111.0(7) . 11_656 ?
I4AA I0AA I1AA 21.2(4) . . ?
I4AA I0AA Mo2A 48.0(4) . . ?
I4AA I0AA Mo2A 102.3(6) . 11_656 ?
Cl2 I0AA I1 89.5(5) 4_655 . ?
Cl2 I0AA Mo1A 131.4(6) 4_655 . ?
Cl2 I0AA Mo1 104.2(7) 4_655 . ?
Cl2 I0AA Mo4 104.1(7) 4_655 7_556 ?
Cl2 I0AA I1AA 49.1(4) 4_655 11_656 ?
Cl2 I0AA I1AA 135.8(6) 4_655 . ?
Cl2 I0AA Mo2A 130.0(6) 4_655 . ?
Cl2 I0AA Mo2A 73.2(4) 4_655 11_656 ?
Mo1 I0AA I1 32.1(5) . . ?
Mo1 I0AA Mo1A 29.0(5) . . ?
Mo1 I0AA Mo4 0.5(10) . 7_556 ?
Mo1 I0AA I1AA 94.9(7) . . ?
Mo1 I0AA I1AA 96.2(7) . 11_656 ?
Mo1 I0AA Mo2A 58.4(6) . 11_656 ?
Mo1 I0AA Mo2A 58.0(6) . . ?
Mo4 I0AA I1 32.5(5) 7_556 . ?
Mo4 I0AA Mo1A 28.9(5) 7_556 . ?
Mo4 I0AA I1AA 95.8(7) 7_556 11_656 ?
Mo4 I0AA I1AA 94.6(7) 7_556 . ?
I1AA I0AA I1 108.0(5) 11_656 . ?
I1AA I0AA I1 123.5(5) . . ?
I1AA I0AA Mo1A 68.2(4) . . ?
I1AA I0AA Mo1A 106.4(5) 11_656 . ?
I1AA I0AA I1AA 89.9(5) 11_656 . ?
Mo2A I0AA I1 89.4(4) . . ?
Mo2A I0AA I1 79.2(4) 11_656 . ?
Mo2A I0AA Mo1A 68.4(3) 11_656 . ?
Mo2A I0AA Mo1A 36.3(2) . . ?
Mo2A I0AA Mo4 57.9(5) 11_656 7_556 ?
Mo2A I0AA Mo4 57.7(6) . 7_556 ?
Mo2A I0AA I1AA 84.4(5) . 11_656 ?
Mo2A I0AA I1AA 39.1(4) 11_656 11_656 ?
Mo2A I0AA I1AA 38.4(4) . . ?
Mo2A I0AA I1AA 84.2(5) 11_656 . ?
Mo2A I0AA Mo2A 57.6(4) 11_656 . ?
Mo0A I0AA I1 61.9(7) 4_655 . ?
Mo0A I0AA Mo1A 31.2(6) 4_655 . ?
Mo0A I0AA Mo3 31.8(5) 4_655 4_655 ?
Mo0A I0AA I4AA 81.4(8) 4_655 . ?
Mo0A I0AA Cl2 105.7(9) 4_655 4_655 ?
Mo0A I0AA Mo1 30.7(7) 4_655 . ?
Mo0A I0AA Mo4 30.2(7) 4_655 7_556 ?
Mo0A I0AA I1AA 72.6(7) 4_655 . ?
Mo0A I0AA I1AA 75.6(7) 4_655 11_656 ?
Mo0A I0AA Mo2A 34.5(6) 4_655 . ?
Mo0A I0AA Mo2A 37.2(6) 4_655 11_656 ?
Mo3 I1AA Mo1 39.7(5) 7_556 7_556 ?
Mo3 I1AA Mo4 39.0(5) 7_556 . ?
Mo3 I1AA I0AA 41.3(4) 7_556 11_656 ?
Mo3 I1AA I0AA 81.8(5) 7_556 . ?
Mo3 I1AA Mo0A 57.9(4) 7_556 4_655 ?
Mo3 I1AA Mo0A 19.3(2) 7_556 7_556 ?
I4AA I1AA Mo3 96.4(7) . 7_556 ?
I4AA I1AA Cl2 159.9(9) . 7_556 ?
I4AA I1AA Mo1 82.8(7) . 7_556 ?
I4AA I1AA Mo4 82.4(7) . . ?
I4AA I1AA I0AA 21.7(4) . . ?
I4AA I1AA I0AA 109.9(7) . 11_656 ?
I4AA I1AA Mo2A 75.4(6) . . ?
I4AA I1AA Mo0A 39.0(4) . 4_655 ?
I4AA I1AA Mo0A 94.2(6) . 7_556 ?
Cl2 I1AA Mo3 69.4(4) 7_556 7_556 ?
Cl2 I1AA Mo1 93.8(6) 7_556 7_556 ?
Cl2 I1AA Mo4 93.8(7) 7_556 . ?
Cl2 I1AA I0AA 50.1(4) 7_556 11_656 ?
Cl2 I1AA I0AA 138.2(7) 7_556 . ?
Cl2 I1AA Mo0A 67.7(4) 7_556 7_556 ?
Cl2 I1AA Mo0A 123.7(6) 7_556 4_655 ?
Mo4 I1AA Mo1 1.0(9) . 7_556 ?
Mo4 I1AA I0AA 80.9(7) . . ?
Mo4 I1AA I0AA 80.3(6) . 11_656 ?
Mo4 I1AA Mo0A 56.8(5) . 7_556 ?
Mo4 I1AA Mo0A 57.0(6) . 4_655 ?
I0AA I1AA Mo1 81.0(6) 11_656 7_556 ?
I0AA I1AA Mo1 81.6(6) . 7_556 ?
I0AA I1AA I0AA 88.3(5) 11_656 . ?
Mo2A I1AA Mo3 28.4(3) . 7_556 ?
Mo2A I1AA Cl2 94.9(6) . 7_556 ?
Mo2A I1AA Mo1 19.3(5) . 7_556 ?
Mo2A I1AA Mo4 18.3(6) . . ?
Mo2A I1AA I0AA 68.2(6) . . ?
Mo2A I1AA I0AA 67.9(5) . 11_656 ?
Mo2A I1AA Mo0A 42.7(4) . 4_655 ?
Mo2A I1AA Mo0A 42.5(4) . 7_556 ?
Mo0A I1AA Mo1 57.7(5) 7_556 7_556 ?
Mo0A I1AA Mo1 57.9(5) 4_655 7_556 ?
Mo0A I1AA I0AA 25.9(3) 7_556 11_656 ?
Mo0A I1AA I0AA 25.6(4) 4_655 . ?
Mo0A I1AA I0AA 76.3(5) 4_655 11_656 ?
Mo0A I1AA I0AA 75.2(5) 7_556 . ?
Mo0A I1AA Mo0A 56.0(4) 4_655 7_556 ?
Mo1A I3AA I4AA 63.47(16) . 7_556 ?
Mo1A I3AA I4AA 63.47(16) . . ?
Mo1A I3AA Mo1 33.8(5) . 7_556 ?
Mo1A I3AA Mo1 33.8(5) . . ?
Mo1A I3AA Mo4 33.2(6) . 7_556 ?
Mo1A I3AA Mo4 33.2(5) . . ?
Mo1A I3AA Mo2A 32.52(19) . 7_556 ?
Mo1A I3AA Mo2A 32.52(19) . . ?
Mo1A I3AA Mo0A 36.53(19) . 4_655 ?
Mo1A I3AA Mo0A 36.53(19) . 11_656 ?
I4AA I3AA I4AA 126.9(3) 7_556 . ?
Cl1 I3AA Mo1A 180.0 . . ?
Cl1 I3AA I4AA 116.53(16) . . ?
Cl1 I3AA I4AA 116.53(16) . 7_556 ?
Cl1 I3AA Mo1 146.2(5) . . ?
Cl1 I3AA Mo1 146.2(5) . 7_556 ?
Cl1 I3AA Mo4 146.8(6) . . ?
Cl1 I3AA Mo4 146.8(5) . 7_556 ?
Cl1 I3AA Mo2A 147.5(2) . . ?
Cl1 I3AA Mo2A 147.5(2) . 7_556 ?
Cl1 I3AA Mo0A 143.47(19) . 11_656 ?
Cl1 I3AA Mo0A 143.47(19) . 4_655 ?
Mo1 I3AA I4AA 70.7(3) . 7_556 ?
Mo1 I3AA I4AA 65.7(4) . . ?
Mo1 I3AA I4AA 65.7(4) 7_556 7_556 ?
Mo1 I3AA I4AA 70.7(3) 7_556 . ?
Mo1 I3AA Mo1 67.5(11) . 7_556 ?
Mo1 I3AA Mo4 66.4(5) 7_556 7_556 ?
Mo1 I3AA Mo4 66.4(5) . . ?
Mo1 I3AA Mo4 7.50(9) . 7_556 ?
Mo1 I3AA Mo4 7.50(9) 7_556 . ?
Mo1 I3AA Mo2A 30.2(4) . 7_556 ?
Mo1 I3AA Mo2A 57.5(6) 7_556 7_556 ?
Mo1 I3AA Mo2A 30.2(3) 7_556 . ?
Mo1 I3AA Mo2A 57.5(6) . . ?
Mo1 I3AA Mo0A 61.5(5) 7_556 4_655 ?
Mo1 I3AA Mo0A 30.8(4) 7_556 11_656 ?
Mo1 I3AA Mo0A 61.5(5) . 11_656 ?
Mo1 I3AA Mo0A 30.8(4) . 4_655 ?
Mo4 I3AA I4AA 63.2(3) 7_556 7_556 ?
Mo4 I3AA I4AA 63.2(3) . . ?
Mo4 I3AA I4AA 72.7(4) . 7_556 ?
Mo4 I3AA I4AA 72.7(4) 7_556 . ?
Mo4 I3AA Mo4 66.3(11) . 7_556 ?
Mo4 I3AA Mo2A 60.6(6) . 7_556 ?
Mo4 I3AA Mo2A 23.0(4) 7_556 7_556 ?
Mo4 I3AA Mo2A 60.6(6) 7_556 . ?
Mo4 I3AA Mo2A 23.0(4) . . ?
Mo4 I3AA Mo0A 37.5(4) . 11_656 ?
Mo4 I3AA Mo0A 56.5(5) . 4_655 ?
Mo4 I3AA Mo0A 56.5(5) 7_556 11_656 ?
Mo4 I3AA Mo0A 37.5(4) 7_556 4_655 ?
Mo2A I3AA I4AA 90.2(3) 7_556 . ?
Mo2A I3AA I4AA 40.84(18) 7_556 7_556 ?
Mo2A I3AA I4AA 90.2(3) . 7_556 ?
Mo2A I3AA I4AA 40.83(19) . . ?
Mo2A I3AA Mo2A 65.0(4) 7_556 . ?
Mo2A I3AA Mo0A 55.9(3) 7_556 4_655 ?
Mo2A I3AA Mo0A 55.9(3) . 11_656 ?
Mo2A I3AA Mo0A 37.4(2) 7_556 11_656 ?
Mo2A I3AA Mo0A 37.4(2) . 4_655 ?
Mo0A I3AA I4AA 95.7(3) 11_656 . ?
Mo0A I3AA I4AA 35.24(17) 4_655 . ?
Mo0A I3AA I4AA 95.7(3) 4_655 7_556 ?
Mo0A I3AA I4AA 35.25(17) 11_656 7_556 ?
Mo0A I3AA Mo0A 73.1(4) 11_656 4_655 ?
I1 I2AA I1 144.1(8) . 4_655 ?
I1 I2AA Mo3 89.6(6) . 4_655 ?
I1 I2AA Mo3 81.4(6) . . ?
I1 I2AA Mo1 48.3(7) . . ?
I1 I2AA Mo1 33.7(5) 4_655 4_655 ?
I1 I2AA Mo1 111.2(8) . 4_655 ?
I1 I2AA Mo4 48.5(7) . 7_556 ?
I1 I2AA Mo4 34.9(5) 4_655 11_656 ?
I1 I2AA Mo4 111.6(8) . 11_656 ?
I1 I2AA Mo2A 103.2(6) . 11_656 ?
I1 I2AA Mo2A 60.5(5) . 7_556 ?
I1 I2AA Mo2A 50.7(3) 4_655 11_656 ?
I1 I2AA Mo2A 84.1(4) 4_655 7_556 ?
I1 I2AA Mo0A 69.0(5) . 4_655 ?
I1 I2AA Mo0A 88.6(4) 4_655 4_655 ?
Mo3 I2AA I1 64.1(3) . 4_655 ?
Mo3 I2AA I1 67.6(3) 4_655 4_655 ?
Mo3 I2AA Mo3 64.8(3) 4_655 . ?
Mo3 I2AA Mo1 43.7(4) 4_655 4_655 ?
Mo3 I2AA Mo1 39.0(4) . 4_655 ?
Mo3 I2AA Mo4 38.1(4) 4_655 11_656 ?
Mo3 I2AA Mo4 44.0(4) . 11_656 ?
Mo3 I2AA Mo2A 21.4(2) . 7_556 ?
Mo3 I2AA Mo2A 57.9(3) . 11_656 ?
Mo3 I2AA Mo2A 17.09(19) 4_655 11_656 ?
Mo3 I2AA Mo2A 63.4(4) 4_655 7_556 ?
Mo3 I2AA Mo0A 69.1(4) . 4_655 ?
Mo3 I2AA Mo0A 21.5(2) 4_655 4_655 ?
Mo1 I2AA I1 97.9(8) . 4_655 ?
Mo1 I2AA Mo3 47.2(6) . 4_655 ?
Mo1 I2AA Mo3 47.8(5) . . ?
Mo1 I2AA Mo1 64.2(11) . 4_655 ?
Mo1 I2AA Mo4 8.4(2) . 7_556 ?
Mo1 I2AA Mo4 63.6(6) . 11_656 ?
Mo1 I2AA Mo2A 56.6(7) . 11_656 ?
Mo1 I2AA Mo2A 28.3(3) 4_655 11_656 ?
Mo1 I2AA Mo2A 54.3(5) 4_655 7_556 ?
Mo1 I2AA Mo2A 30.0(4) . 7_556 ?
Mo1 I2AA Mo0A 33.7(5) . 4_655 ?
Mo4 I2AA I1 96.1(7) 7_556 4_655 ?
Mo4 I2AA Mo3 41.1(5) 7_556 . ?
Mo4 I2AA Mo3 52.6(6) 7_556 4_655 ?
Mo4 I2AA Mo1 6.55(9) 11_656 4_655 ?
Mo4 I2AA Mo1 62.7(6) 7_556 4_655 ?
Mo4 I2AA Mo4 63.2(11) 7_556 11_656 ?
Mo4 I2AA Mo2A 57.5(5) 11_656 7_556 ?
Mo4 I2AA Mo2A 22.0(4) 7_556 7_556 ?
Mo4 I2AA Mo2A 59.7(6) 7_556 11_656 ?
Mo4 I2AA Mo2A 22.1(3) 11_656 11_656 ?
Mo4 I2AA Mo0A 41.4(5) 7_556 4_655 ?
I2AA I2AA I1 18.7(7) 4_655 4_655 ?
I2AA I2AA I1 145.0(13) 4_655 . ?
I2AA I2AA Mo3 65.1(6) 4_655 . ?
I2AA I2AA Mo3 85.3(7) 4_655 4_655 ?
I2AA I2AA Mo1 107.7(7) 4_655 . ?
I2AA I2AA Mo1 46.2(5) 4_655 4_655 ?
I2AA I2AA Mo4 103.7(7) 4_655 7_556 ?
I2AA I2AA Mo4 49.5(6) 4_655 11_656 ?
I2AA I2AA Mo2A 68.2(6) 4_655 11_656 ?
I2AA I2AA Mo2A 86.5(7) 4_655 7_556 ?
I2AA I2AA Mo0A 105.6(6) 4_655 4_655 ?
Mo2A I2AA Mo2A 63.5(4) 7_556 11_656 ?
Mo0A I2AA Mo1 61.1(5) 4_655 4_655 ?
Mo0A I2AA Mo4 56.6(5) 4_655 11_656 ?
Mo0A I2AA Mo2A 37.9(3) 4_655 11_656 ?
Mo0A I2AA Mo2A 59.2(4) 4_655 7_556 ?
I1 Mo2A Mo3 152.0(4) 7_556 4_655 ?
I1 Mo2A Mo1 113.1(5) 7_556 . ?
I1 Mo2A Mo1 92.1(5) 7_556 11_656 ?
Mo1A Mo2A I1 80.2(3) . 7_556 ?
Mo1A Mo2A Mo3 76.1(3) . 4_655 ?
Mo1A Mo2A I4AA 90.0(3) . . ?
Mo1A Mo2A Mo1 105.6(5) . 11_656 ?
Mo1A Mo2A Mo1 34.0(5) . . ?
Mo1A Mo2A I1AA 127.6(6) . . ?
Mo1A Mo2A Mo0A 67.0(4) . 4_655 ?
Mo1A Mo2A Mo0A 129.6(5) . 7_556 ?
Mo3 Mo2A I1 98.8(5) 7_556 7_556 ?
Mo3 Mo2A Mo1A 140.1(7) 7_556 . ?
Mo3 Mo2A Mo3 90.0(5) 7_556 4_655 ?
Mo3 Mo2A I4AA 122.5(6) 7_556 . ?
Mo3 Mo2A Mo1 34.6(5) 7_556 11_656 ?
Mo3 Mo2A Mo1 122.1(8) 7_556 . ?
Mo3 Mo2A Mo1 80.2(6) 4_655 11_656 ?
Mo3 Mo2A Mo1 104.4(11) 7_556 7_556 ?
Mo3 Mo2A Mo1 42.1(5) 4_655 . ?
Mo3 Mo2A Mo4 105.7(13) 7_556 . ?
Mo3 Mo2A I1AA 92.1(7) 7_556 . ?
Mo3 Mo2A Mo0A 110.6(6) 7_556 4_655 ?
Mo3 Mo2A Mo0A 23.4(4) 7_556 7_556 ?
I4AA Mo2A I1 120.5(4) . 7_556 ?
I4AA Mo2A Mo3 74.6(3) . 4_655 ?
I4AA Mo2A Mo1 146.1(5) . 11_656 ?
I4AA Mo2A Mo1 81.0(4) . . ?
Mo1 Mo2A I1 38.0(9) 7_556 7_556 ?
Mo1 Mo2A Mo1A 52.0(9) 7_556 . ?
Mo1 Mo2A Mo3 114.1(10) 7_556 4_655 ?
Mo1 Mo2A I4AA 132.6(10) 7_556 . ?
Mo1 Mo2A Mo1 95.1(7) 11_656 . ?
Mo1 Mo2A Mo1 79.2(12) 7_556 . ?
Mo1 Mo2A Mo1 78.4(11) 7_556 11_656 ?
Mo1 Mo2A I1AA 135.4(11) 7_556 . ?
Mo1 Mo2A Mo0A 115.5(10) 7_556 7_556 ?
Mo1 Mo2A Mo0A 115.9(11) 7_556 4_655 ?
Mo4 Mo2A I1 33.7(12) . 7_556 ?
Mo4 Mo2A Mo1A 53.7(12) . . ?
Mo4 Mo2A Mo3 118.3(12) . 4_655 ?
Mo4 Mo2A I4AA 130.6(12) . . ?
Mo4 Mo2A Mo1 81.4(10) . 11_656 ?
Mo4 Mo2A Mo1 82.3(11) . . ?
Mo4 Mo2A Mo1 4.6(18) . 7_556 ?
Mo4 Mo2A I1AA 130.8(13) . . ?
Mo4 Mo2A Mo0A 118.9(13) . 4_655 ?
Mo4 Mo2A Mo0A 118.3(12) . 7_556 ?
I1AA Mo2A I1 99.3(5) . 7_556 ?
I1AA Mo2A Mo3 106.9(5) . 4_655 ?
I1AA Mo2A I4AA 45.0(5) . . ?
I1AA Mo2A Mo1 126.0(7) . . ?
I1AA Mo2A Mo1 126.7(6) . 11_656 ?
I1AA Mo2A Mo0A 95.3(6) . 4_655 ?
I1AA Mo2A Mo0A 95.9(6) . 7_556 ?
Mo0A Mo2A I1 120.7(5) 7_556 7_556 ?
Mo0A Mo2A I1 146.5(5) 4_655 7_556 ?
Mo0A Mo2A Mo3 23.0(3) 4_655 4_655 ?
Mo0A Mo2A Mo3 66.8(3) 7_556 4_655 ?
Mo0A Mo2A I4AA 110.5(5) 7_556 . ?
Mo0A Mo2A I4AA 55.2(3) 4_655 . ?
Mo0A Mo2A Mo1 37.1(4) 7_556 11_656 ?
Mo0A Mo2A Mo1 103.0(7) 4_655 11_656 ?
Mo0A Mo2A Mo1 102.4(6) 7_556 . ?
Mo0A Mo2A Mo1 36.8(4) 4_655 . ?
Mo0A Mo2A Mo0A 87.3(5) 7_556 4_655 ?
Mo1A Mo0A Mo3 72.9(3) 4_655 11_656 ?
Mo1A Mo0A Mo4 33.8(4) 4_655 4_655 ?
Mo1A Mo0A Mo4 95.6(5) 4_655 7_556 ?
Mo1A Mo0A Mo0A 91.6(3) 4_655 11_656 ?
Mo3 Mo0A Mo1A 117.5(6) . 4_655 ?
Mo3 Mo0A Mo3 90.8(5) . 11_656 ?
Mo3 Mo0A I4AA 146.4(7) . 4_655 ?
Mo3 Mo0A Mo1 86.4(10) . 4_655 ?
Mo3 Mo0A Mo4 39.5(4) 11_656 4_655 ?
Mo3 Mo0A Mo4 22.9(5) . 7_556 ?
Mo3 Mo0A Mo4 77.0(6) 11_656 7_556 ?
Mo3 Mo0A Mo4 111.6(7) . 4_655 ?
Mo3 Mo0A Mo4 84.6(8) . 11_656 ?
Mo3 Mo0A I0AA 108.5(9) . 4_655 ?
Mo3 Mo0A Mo2A 23.2(4) . 7_556 ?
Mo3 Mo0A Mo2A 111.5(6) . 4_655 ?
Mo3 Mo0A Mo0A 23.4(2) 11_656 11_656 ?
Mo3 Mo0A Mo0A 69.4(5) . 11_656 ?
I4AA Mo0A Mo1A 90.4(3) 4_655 4_655 ?
I4AA Mo0A Mo3 79.3(3) 4_655 11_656 ?
I4AA Mo0A Mo4 152.6(6) 4_655 7_556 ?
I4AA Mo0A Mo4 80.5(5) 4_655 4_655 ?
I4AA Mo0A Mo2A 132.3(5) 4_655 7_556 ?
I4AA Mo0A Mo2A 67.9(4) 4_655 4_655 ?
I4AA Mo0A Mo0A 92.9(4) 4_655 11_656 ?
Mo1 Mo0A Mo1A 45.7(8) 4_655 4_655 ?
Mo1 Mo0A Mo3 105.9(9) 4_655 11_656 ?
Mo1 Mo0A I4AA 127.2(9) 4_655 4_655 ?
Mo1 Mo0A Mo4 74.2(7) 4_655 4_655 ?
Mo1 Mo0A Mo4 73.2(7) 4_655 7_556 ?
Mo1 Mo0A Mo4 4.8(13) 4_655 11_656 ?
Mo1 Mo0A Mo2A 96.3(9) 4_655 4_655 ?
Mo1 Mo0A Mo2A 95.4(9) 4_655 7_556 ?
Mo1 Mo0A Mo0A 112.3(8) 4_655 11_656 ?
Mo4 Mo0A Mo1A 44.0(7) 11_656 4_655 ?
Mo4 Mo0A Mo3 101.5(8) 11_656 11_656 ?
Mo4 Mo0A I4AA 128.8(8) 11_656 4_655 ?
Mo4 Mo0A Mo4 70.0(10) 11_656 7_556 ?
Mo4 Mo0A Mo4 89.7(8) 7_556 4_655 ?
Mo4 Mo0A Mo4 70.9(10) 11_656 4_655 ?
Mo4 Mo0A Mo2A 92.0(8) 11_656 7_556 ?
Mo4 Mo0A Mo2A 92.8(8) 11_656 4_655 ?
Mo4 Mo0A Mo0A 107.4(7) 11_656 11_656 ?
I0AA Mo0A Mo1A 130.3(8) 4_655 4_655 ?
I0AA Mo0A Mo3 125.8(8) 4_655 11_656 ?
I0AA Mo0A I4AA 56.5(7) 4_655 4_655 ?
I0AA Mo0A Mo1 124.9(11) 4_655 4_655 ?
I0AA Mo0A Mo4 131.4(9) 4_655 7_556 ?
I0AA Mo0A Mo4 129.7(11) 4_655 11_656 ?
I0AA Mo0A Mo4 136.5(9) 4_655 4_655 ?
I0AA Mo0A Mo2A 119.2(8) 4_655 7_556 ?
I0AA Mo0A Mo2A 123.3(9) 4_655 4_655 ?
I0AA Mo0A Mo0A 122.7(7) 4_655 11_656 ?
Mo2A Mo0A Mo1A 54.9(3) 4_655 4_655 ?
Mo2A Mo0A Mo1A 110.6(5) 7_556 4_655 ?
Mo2A Mo0A Mo3 67.8(4) 7_556 11_656 ?
Mo2A Mo0A Mo3 23.1(3) 4_655 11_656 ?
Mo2A Mo0A Mo4 22.3(5) 7_556 7_556 ?
Mo2A Mo0A Mo4 22.2(5) 4_655 4_655 ?
Mo2A Mo0A Mo4 93.9(7) 4_655 7_556 ?
Mo2A Mo0A Mo4 93.7(6) 7_556 4_655 ?
Mo2A Mo0A Mo2A 89.3(5) 7_556 4_655 ?
Mo2A Mo0A Mo0A 46.3(4) 7_556 11_656 ?
Mo2A Mo0A Mo0A 46.5(4) 4_655 11_656 ?
Mo0A Mo0A Mo4 60.2(5) 11_656 4_655 ?
Mo0A Mo0A Mo4 60.3(6) 11_656 7_556 ?

_smtbx_masks_special_details     ?
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 -0.275 -0.981 -0.876 7994.3 2215.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.72(5)
2 0.28(5)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_import_a
_database_code_depnum_ccdc_archive 'CCDC 1987553'
loop_
_audit_author_name
_audit_author_address
'clement falaise'
;university of Versailles
France
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_import_a            
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The structure presents voids which contains water molecules and couterions
;
# Added during the CSD deposition process: Monday 02 March 2020 06:13 AM
# end Validation Reply Form

_audit_creation_date             2020-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br8 Cl6 Mo6, C96 H112 Na5 O94.5, 2(Cl), 8(O)'
_chemical_formula_sum            'C96 H112 Br8 Cl8 Mo6 Na5 O102.50'
_chemical_formula_weight         4519.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.8501(17)
_cell_length_b                   32.821(4)
_cell_length_c                   17.405(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.734(4)
_cell_angle_gamma                90
_cell_volume                     9035.4(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.506
_cell_measurement_theta_min      2.426
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    2.402
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1115 before and 0.0706 after correction. The Ratio of minimum to maximum transmission is 0.7900. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4462
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            113359
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'bruker D8 Advance'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                34744
_reflns_number_total             40804
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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)'
_refine_diff_density_max         2.586
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2109
_refine_ls_number_reflns         40804
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+38.2915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1817
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.972(8)
 0.028(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O12W) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O27)
\\sim Ueq, Uanis(O33W) \\sim Ueq, Uanis(O18W) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(O40) = Uanis(C48) = Uanis(C47)
4. Others
 Fixed Sof: Na8(0.5) O1W(0.5) Na2(0.5) O23W(0.5) O8W(0.5) O13W(0.5) O34W(0.5)
 Na7(0.5) O27W(0.5) O12W(0.5) O15W(0.5) O18W(0.5) O10W(0.5) O16W(0.5) O25W(0.5)
 O4W(0.5) O28W(0.5) Na5(0.5) Na6(0.5) O0AA(0.5) Na4(0.5)
5.a Ternary CH refined with riding coordinates:
 C94(H94), C89(H89), C66(H66), C53(H53), C1(H1), C93(H93), C3(H3), C7(H7),
 C54(H54), C14(H14), C45(H45), C60(H60), C47(H47), C33(H33), C75(H75), C70(H70),
  C19(H19), C27(H27), C64(H64), C2(H2), C20(H20), C96(H96), C95(H95), C9(H9),
 C76(H76), C43(H43), C21(H21), C88(H88), C77(H77), C26(H26), C50(H50), C39(H39),
  C28(H28), C92(H92), C84(H84), C34(H34), C25(H25), C4(H4), C5(H5), C78(H78),
 C63(H63), C80(H80), C87(H87), C29(H29), C17(H17), C44(H44), C15(H15), C52(H52),
  C74(H74), C10(H10), C41(H41), C8(H8), C22(H22), C82(H82), C16(H16), C71(H71),
 C51(H51), C58(H58), C11(H11), C32(H32), C57(H57), C69(H69), C90(H90), C13(H13),
  C46(H46), C31(H31), C83(H83), C56(H56), C86(H86), C40(H40), C59(H59),
 C68(H68), C37(H37), C81(H81), C35(H35), C62(H62), C38(H38), C23(H23), C65(H65),
  C72(H72)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C55(H55A,H55B), C85(H85A,H85B), C61(H61A,H61B), C12(H12A,
 H12B), C49(H49A,H49B), C24(H24A,H24B), C18(H18A,H18B), C48(H48A,H48B), C6(H6A,
 H6B), C36(H36A,H36B), C73(H73A,H73B), C91(H91A,H91B), C42(H42A,H42B), C79(H79A,
 H79B), C67(H67A,H67B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.71967(5) 0.49362(2) 0.95024(5) 0.01589(16) Uani 1 1 d . . . . .
Mo2 Mo 1.71146(6) 0.47929(2) 0.73844(5) 0.01631(16) Uani 1 1 d . . . . .
Mo3 Mo 1.64309(6) 0.53104(2) 0.83130(5) 0.01926(18) Uani 1 1 d . . . . .
Mo4 Mo 1.62253(6) 0.45232(2) 0.85010(5) 0.01901(17) Uani 1 1 d . . . . .
Mo5 Mo 1.78795(6) 0.44198(2) 0.85692(5) 0.01866(17) Uani 1 1 d . . . . .
Mo6 Mo 1.80836(6) 0.52063(2) 0.83876(5) 0.01894(17) Uani 1 1 d . . . . .
Br1 Br 1.69954(8) 0.41520(3) 0.96760(6) 0.0281(2) Uani 1 1 d . . . . .
Br2 Br 1.55700(7) 0.50411(4) 0.94336(6) 0.0275(2) Uani 1 1 d . . . . .
Br3 Br 1.88225(7) 0.48345(3) 0.95766(6) 0.0270(2) Uani 1 1 d . . . . .
Br4 Br 1.54842(7) 0.48933(3) 0.73135(6) 0.0277(2) Uani 1 1 d . . . . .
Br5 Br 1.69055(8) 0.40108(3) 0.75758(6) 0.0277(2) Uani 1 1 d . . . . .
Br6 Br 1.73966(8) 0.57191(3) 0.93097(7) 0.0281(2) Uani 1 1 d . . . . .
Br7 Br 1.87392(7) 0.46921(3) 0.74463(6) 0.0271(2) Uani 1 1 d . . . . .
Br8 Br 1.73252(8) 0.55761(3) 0.72090(6) 0.0292(2) Uani 1 1 d . . . . .
Cl1 Cl 1.72364(17) 0.50275(9) 1.08882(14) 0.0275(5) Uani 1 1 d . . . . .
Cl2 Cl 1.70650(18) 0.47022(9) 0.59979(14) 0.0290(5) Uani 1 1 d . . . . .
Cl3 Cl 1.4999(2) 0.40880(10) 0.8587(2) 0.0436(8) Uani 1 1 d . . . . .
Cl4 Cl 1.8863(2) 0.38529(9) 0.8720(2) 0.0432(8) Uani 1 1 d . . . . .
Cl5 Cl 1.9318(2) 0.56400(11) 0.8330(2) 0.0437(8) Uani 1 1 d . . . . .
Cl6 Cl 1.5455(2) 0.58812(10) 0.8124(2) 0.0456(8) Uani 1 1 d . . . . .
Na3 Na 1.7423(2) 0.48490(12) 1.3480(2) 0.0206(8) Uani 1 1 d . . . . .
Na1 Na 1.7628(4) 0.65386(17) 0.4167(3) 0.0416(12) Uani 1 1 d . . . . .
O5 O 1.4770(4) 0.4017(2) 1.1059(4) 0.0193(13) Uani 1 1 d . . . . .
O3 O 1.6322(4) 0.5042(2) 1.2578(4) 0.0211(14) Uani 1 1 d . . . . .
O42 O 0.9245(5) 0.4781(2) 1.1857(4) 0.0210(14) Uani 1 1 d . . . . .
O29 O 1.7085(5) 0.6876(3) 0.6701(5) 0.0296(17) Uani 1 1 d . . . . .
O12 O 1.5636(5) 0.2881(2) 0.7051(4) 0.0278(16) Uani 1 1 d . . . . .
O49 O 0.8655(5) 0.2865(2) 0.8692(4) 0.0236(15) Uani 1 1 d . . . . .
O13 O 1.4499(5) 0.3492(2) 0.6581(4) 0.0247(15) Uani 1 1 d . . . . .
O7AA O 1.5555(5) 0.6542(2) 1.0036(4) 0.0208(14) Uani 1 1 d . . . . .
O74 O 0.8628(5) 0.6706(2) 1.0864(4) 0.0253(15) Uani 1 1 d . . . . .
O39 O 1.5216(4) 0.5371(2) 1.1445(4) 0.0180(13) Uani 1 1 d . . . . .
O46 O 0.8888(5) 0.3477(2) 1.0992(4) 0.0259(16) Uani 1 1 d . . . . .
O23 O 1.6172(5) 0.4815(2) 0.4214(4) 0.0209(14) Uani 1 1 d . . . . .
O78 O 0.8089(5) 0.5260(2) 1.2572(4) 0.0211(14) Uani 1 1 d . . . . .
O76 O 0.9665(5) 0.6047(2) 1.0832(4) 0.0202(14) Uani 1 1 d . . . . .
O68 O 0.8806(5) 0.7116(2) 0.7608(5) 0.0309(17) Uani 1 1 d . . . . .
O2 O 1.4092(4) 0.4985(2) 1.1878(5) 0.0246(15) Uani 1 1 d . . . . .
O4 O 1.6170(4) 0.4200(2) 1.2086(4) 0.0229(14) Uani 1 1 d . . . . .
O54 O 0.9569(5) 0.2817(2) 0.6807(5) 0.0283(16) Uani 1 1 d . . . . .
O79 O 1.0346(4) 0.5235(2) 1.2192(5) 0.0247(15) Uani 1 1 d . . . . .
O24 O 1.6597(4) 0.5626(2) 0.4736(4) 0.0218(14) Uani 1 1 d . . . . .
O66 O 0.9682(5) 0.5956(2) 0.6148(4) 0.0242(15) Uani 1 1 d . . . . .
O43 O 0.7852(4) 0.4374(2) 1.2456(4) 0.0227(14) Uani 1 1 d . . . . .
O63 O 1.0525(5) 0.5573(2) 0.5377(4) 0.0276(16) Uani 1 1 d . . . . .
O35 O 1.4407(4) 0.3185(2) 0.9032(4) 0.0204(14) Uani 1 1 d . . . . .
O28 O 1.5681(5) 0.6863(2) 0.7599(4) 0.0217(14) Uani 1 1 d . . . . .
O19 O 1.4900(4) 0.4663(2) 0.5197(4) 0.0211(14) Uani 1 1 d . . . . .
O55 O 0.8824(5) 0.3378(2) 0.6322(4) 0.0282(16) Uani 1 1 d . . . . .
O65 O 0.8482(5) 0.6072(2) 0.4941(4) 0.0256(15) Uani 1 1 d . . . . .
O25 O 1.5411(5) 0.6029(2) 0.5601(4) 0.0238(15) Uani 1 1 d . . . . .
O22 O 1.4097(5) 0.5211(2) 0.4682(5) 0.0265(16) Uani 1 1 d . . . . .
O11 O 1.5468(5) 0.2577(2) 0.8617(4) 0.0273(16) Uani 1 1 d . . . . .
O18 O 1.5985(5) 0.4024(2) 0.4852(4) 0.0249(15) Uani 1 1 d . . . . .
O59 O 0.7514(5) 0.3620(2) 0.5229(5) 0.0309(17) Uani 1 1 d . . . . .
O72 O 0.8718(4) 0.7008(2) 0.9273(4) 0.0222(14) Uani 1 1 d . . . . .
O61 O 0.9195(5) 0.4647(2) 0.5290(4) 0.0265(15) Uani 1 1 d . . . . .
O8 O 1.5785(5) 0.2962(2) 1.0067(4) 0.0268(16) Uani 1 1 d . . . . .
O52 O 0.7226(5) 0.2719(3) 0.7718(5) 0.0326(18) Uani 1 1 d . . . . .
O32 O 1.7083(5) 0.6952(3) 0.9728(4) 0.0289(17) Uani 1 1 d . . . . .
O48 O 0.9527(4) 0.2636(2) 0.9737(4) 0.0214(14) Uani 1 1 d . . . . .
O60 O 0.7787(5) 0.4357(2) 0.4436(4) 0.0246(15) Uani 1 1 d . . . . .
O77 O 0.8294(5) 0.6009(2) 1.1770(4) 0.0233(15) Uani 1 1 d . . . . .
O16 O 1.3607(5) 0.3765(3) 0.5595(5) 0.0326(18) Uani 1 1 d . . . . .
O71 O 0.9852(5) 0.6581(2) 0.8424(4) 0.0263(16) Uani 1 1 d . . . . .
O31 O 1.7137(5) 0.7233(3) 0.8177(5) 0.0315(17) Uani 1 1 d . . . . .
O15 O 1.3376(4) 0.2980(2) 0.8106(4) 0.0216(14) Uani 1 1 d . . . . .
O58 O 0.9953(5) 0.4058(3) 0.5066(5) 0.0338(18) Uani 1 1 d . . . . .
O67 O 0.8580(5) 0.6611(3) 0.6236(4) 0.0317(18) Uani 1 1 d . . . . .
O38 O 1.6596(5) 0.5845(2) 1.1978(4) 0.0224(14) Uani 1 1 d . . . . .
O7 O 1.5922(5) 0.3408(2) 1.1481(5) 0.0286(16) Uani 1 1 d . . . . .
O6 O 1.3680(4) 0.3534(2) 1.0877(4) 0.0229(14) Uani 1 1 d . . . . .
O45 O 0.9949(5) 0.3711(2) 1.1880(5) 0.0273(16) Uani 1 1 d . . . . .
O37 O 1.6747(5) 0.6629(2) 1.1216(4) 0.0284(16) Uani 1 1 d . . . . .
O33 O 1.4881(5) 0.7226(2) 0.8436(4) 0.0238(15) Uani 1 1 d . . . . .
O36 O 1.4498(5) 0.6396(2) 1.0859(5) 0.0295(17) Uani 1 1 d . . . . .
O69 O 1.0878(5) 0.6629(3) 0.7524(5) 0.0334(18) Uani 1 1 d . . . . .
O30 O 1.6890(5) 0.6426(2) 0.5295(5) 0.0280(16) Uani 1 1 d . . . . .
O17 O 1.5657(5) 0.3244(3) 0.5563(5) 0.0337(18) Uani 1 1 d . . . . .
C94 C 0.8859(6) 0.5675(3) 1.1697(6) 0.0209(19) Uani 1 1 d . . . . .
H94 H 0.864155 0.550216 1.125445 0.025 Uiso 1 1 calc R . . . .
O44 O 0.7692(5) 0.3520(2) 1.2072(5) 0.0309(17) Uani 1 1 d . . . . .
O51 O 0.7383(5) 0.3043(3) 1.0724(5) 0.0338(18) Uani 1 1 d . . . . .
O64 O 0.8095(5) 0.5239(2) 0.4566(4) 0.0241(15) Uani 1 1 d . . . . .
O47 O 1.0611(5) 0.2774(2) 1.1097(5) 0.0281(16) Uani 1 1 d . . . . .
O73 O 1.0773(4) 0.6434(2) 1.0404(4) 0.0233(15) Uani 1 1 d . . . . .
O50 O 0.7237(5) 0.2560(3) 0.9336(5) 0.0339(19) Uani 1 1 d . . . . .
O53 O 0.7349(5) 0.2930(3) 0.6145(5) 0.038(2) Uani 1 1 d . . . . .
O26 O 1.4713(5) 0.6650(3) 0.5671(5) 0.0330(18) Uani 1 1 d . . . . .
C89 C 0.9381(6) 0.6743(3) 1.0467(6) 0.0199(19) Uani 1 1 d . . . . .
H89 H 0.960993 0.702469 1.055278 0.024 Uiso 1 1 calc R . . . .
C66 C 0.8872(7) 0.2945(3) 0.6331(6) 0.024(2) Uani 1 1 d . . . . .
H66 H 0.893477 0.284390 0.579606 0.029 Uiso 1 1 calc R . . . .
C53 C 0.8430(6) 0.4173(3) 1.1988(6) 0.0193(19) Uani 1 1 d . . . . .
H53 H 0.822640 0.419828 1.143413 0.023 Uiso 1 1 calc R . . . .
C1 C 1.4881(6) 0.5169(3) 1.2088(6) 0.0214(19) Uani 1 1 d . . . . .
H1 H 1.480906 0.537202 1.250764 0.026 Uiso 1 1 calc R . . . .
C93 C 0.9739(6) 0.5828(3) 1.1536(6) 0.0182(18) Uani 1 1 d . . . . .
H93 H 0.995279 0.601342 1.196064 0.022 Uiso 1 1 calc R . . . .
C3 C 1.5595(6) 0.4512(3) 1.1786(6) 0.0190(19) Uani 1 1 d . . . . .
H3 H 1.580508 0.462607 1.130032 0.023 Uiso 1 1 calc R . . . .
C7 C 1.4468(6) 0.3625(3) 1.1267(6) 0.0195(18) Uani 1 1 d . . . . .
H7 H 1.439770 0.362160 1.183342 0.023 Uiso 1 1 calc R . . . .
C54 C 0.9295(6) 0.4368(3) 1.2112(6) 0.022(2) Uani 1 1 d . . . . .
H54 H 0.948812 0.435756 1.266992 0.027 Uiso 1 1 calc R . . . .
C14 C 1.4784(6) 0.2701(3) 0.8116(6) 0.0204(19) Uani 1 1 d . . . . .
H14 H 1.456977 0.245758 0.781714 0.024 Uiso 1 1 calc R . . . .
C45 C 1.6035(7) 0.5985(3) 1.1362(6) 0.023(2) Uani 1 1 d . . . . .
H45 H 1.624468 0.589288 1.086088 0.028 Uiso 1 1 calc R . . . .
C60 C 0.8777(7) 0.2576(3) 0.9292(6) 0.023(2) Uani 1 1 d . . . . .
H60 H 0.877594 0.229578 0.906650 0.028 Uiso 1 1 calc R . . . .
C47 C 1.4564(13) 0.5957(7) 1.0793(15) 0.078(3) Uani 1 1 d . . . . .
H47 H 1.482646 0.589405 1.029929 0.094 Uiso 1 1 calc R . . . .
O32W O 1.6477(6) 0.6120(3) 0.3479(5) 0.039(2) Uani 1 1 d . . . . .
C33 C 1.6326(7) 0.6659(3) 0.6482(6) 0.023(2) Uani 1 1 d . . . . .
H33 H 1.636089 0.637695 0.669829 0.027 Uiso 1 1 calc R . . . .
C75 C 0.9484(6) 0.5036(3) 0.5061(6) 0.0221(19) Uani 1 1 d . . . . .
H75 H 0.966384 0.502025 0.452124 0.027 Uiso 1 1 calc R . . . .
O10 O 1.2549(5) 0.3021(3) 1.0044(6) 0.037(2) Uani 1 1 d . . . . .
C70 C 0.8277(7) 0.3856(3) 0.5390(6) 0.024(2) Uani 1 1 d . . . . .
H70 H 0.818253 0.405381 0.581333 0.029 Uiso 1 1 calc R . . . .
C19 C 1.4240(7) 0.3463(4) 0.5801(6) 0.027(2) Uani 1 1 d . . . . .
H19 H 1.400172 0.318511 0.569087 0.032 Uiso 1 1 calc R . . . .
C27 C 1.5847(6) 0.5429(3) 0.4946(6) 0.0199(19) Uani 1 1 d . . . . .
H27 H 1.596787 0.528627 0.544866 0.024 Uiso 1 1 calc R . . . .
C64 C 0.7960(7) 0.2895(4) 0.7455(7) 0.030(2) Uani 1 1 d . . . . .
H64 H 0.792821 0.319805 0.750445 0.036 Uiso 1 1 calc R . . . .
C2 C 1.5526(6) 0.4851(3) 1.2367(6) 0.0195(18) Uani 1 1 d . . . . .
H2 H 1.531883 0.472638 1.284395 0.023 Uiso 1 1 calc R . . . .
C20 C 1.5004(6) 0.3530(3) 0.5334(6) 0.022(2) Uani 1 1 d . . . . .
H20 H 1.482254 0.346923 0.478527 0.027 Uiso 1 1 calc R . . . .
C96 C 0.9559(6) 0.5080(3) 1.2388(6) 0.0211(19) Uani 1 1 d . . . . .
H96 H 0.963331 0.495210 1.290984 0.025 Uiso 1 1 calc R . . . .
C95 C 0.8890(6) 0.5421(3) 1.2415(6) 0.0213(19) Uani 1 1 d . . . . .
H95 H 0.907141 0.560449 1.285401 0.026 Uiso 1 1 calc R . . . .
C9 C 1.5193(6) 0.3284(3) 1.0218(6) 0.021(2) Uani 1 1 d . . . . .
H9 H 1.540190 0.354833 1.001704 0.025 Uiso 1 1 calc R . . . .
C76 C 0.8776(7) 0.5347(3) 0.5103(6) 0.022(2) Uani 1 1 d . . . . .
H76 H 0.857504 0.535294 0.563548 0.027 Uiso 1 1 calc R . . . .
C43 C 1.5280(7) 0.6603(3) 1.0780(6) 0.022(2) Uani 1 1 d . . . . .
H43 H 1.519449 0.690128 1.086179 0.027 Uiso 1 1 calc R . . . .
C30 C 1.3604(8) 0.5783(4) 0.5354(9) 0.042(3) Uani 1 1 d . . . . .
H30A H 1.374480 0.598369 0.576695 0.050 Uiso 1 1 calc R . . . .
H30B H 1.350341 0.593529 0.486584 0.050 Uiso 1 1 calc R . . . .
C21 C 1.5334(7) 0.3968(4) 0.5362(6) 0.026(2) Uani 1 1 d . . . . .
H21 H 1.555367 0.403458 0.589886 0.031 Uiso 1 1 calc R . . . .
C88 C 0.9210(6) 0.6679(3) 0.9602(6) 0.022(2) Uani 1 1 d . . . . .
H88 H 0.890383 0.641527 0.950548 0.026 Uiso 1 1 calc R . . . .
C77 C 0.9115(6) 0.5773(3) 0.4893(6) 0.0221(19) Uani 1 1 d . . . . .
H77 H 0.926943 0.576128 0.434487 0.027 Uiso 1 1 calc R . . . .
C26 C 1.5541(6) 0.5114(3) 0.4337(6) 0.0209(19) Uani 1 1 d . . . . .
H26 H 1.542820 0.526389 0.384070 0.025 Uiso 1 1 calc R . . . .
C50 C 0.9916(8) 0.4138(3) 1.1638(7) 0.030(2) Uani 1 1 d . . . . .
H50 H 0.973197 0.415566 1.107815 0.036 Uiso 1 1 calc R . . . .
C39 C 1.6380(6) 0.6897(3) 0.9171(5) 0.0185(19) Uani 1 1 d . . . . .
H39 H 1.645038 0.663320 0.889604 0.022 Uiso 1 1 calc R . . . .
C28 C 1.5131(6) 0.5733(3) 0.5030(6) 0.0193(18) Uani 1 1 d . . . . .
H28 H 1.499030 0.587215 0.452697 0.023 Uiso 1 1 calc R . . . .
C92 C 1.0328(7) 0.5464(3) 1.1493(7) 0.027(2) Uani 1 1 d . . . . .
H92 H 1.012313 0.528477 1.105448 0.032 Uiso 1 1 calc R . . . .
C84 C 1.0202(7) 0.6826(3) 0.7867(6) 0.027(2) Uani 1 1 d . . . . .
H84 H 1.040756 0.708703 0.810819 0.033 Uiso 1 1 calc R . . . .
C34 C 1.5577(7) 0.6881(3) 0.6789(6) 0.024(2) Uani 1 1 d . . . . .
H34 H 1.556383 0.717086 0.661181 0.029 Uiso 1 1 calc R . . . .
C25 C 1.4718(7) 0.4922(3) 0.4538(6) 0.024(2) Uani 1 1 d . . . . .
H25 H 1.450341 0.474814 0.409595 0.028 Uiso 1 1 calc R . . . .
C4 C 1.4723(6) 0.4329(3) 1.1617(6) 0.0211(19) Uani 1 1 d . . . . .
H4 H 1.451229 0.421272 1.210071 0.025 Uiso 1 1 calc R . . . .
C5 C 1.4118(6) 0.4669(3) 1.1305(7) 0.026(2) Uani 1 1 d . . . . .
H5 H 1.432192 0.478282 1.081729 0.031 Uiso 1 1 calc R . . . .
C78 C 0.9916(7) 0.5887(3) 0.5390(6) 0.025(2) Uani 1 1 d . . . . .
H78 H 1.015907 0.614296 0.518547 0.031 Uiso 1 1 calc R . . . .
C63 C 0.8738(6) 0.2738(3) 0.7930(6) 0.022(2) Uani 1 1 d . . . . .
H63 H 0.875234 0.243356 0.790875 0.027 Uiso 1 1 calc R . . . .
O21 O 1.2855(6) 0.5582(4) 0.5517(7) 0.058(3) Uani 1 1 d . . . . .
C80 C 1.0647(7) 0.6258(4) 0.7132(7) 0.032(2) Uani 1 1 d . . . . .
H80 H 1.041846 0.606683 0.751362 0.038 Uiso 1 1 calc R . . . .
C87 C 1.0049(7) 0.6671(3) 0.9221(6) 0.024(2) Uani 1 1 d . . . . .
H87 H 1.033637 0.694160 0.927769 0.028 Uiso 1 1 calc R . . . .
C29 C 1.4353(7) 0.5504(4) 0.5284(6) 0.027(2) Uani 1 1 d . . . . .
H29 H 1.449185 0.535959 0.578257 0.032 Uiso 1 1 calc R . . . .
C17 C 1.3569(7) 0.3308(3) 0.7586(6) 0.026(2) Uani 1 1 d . . . . .
H17 H 1.378725 0.354650 0.789559 0.031 Uiso 1 1 calc R . . . .
C44 C 1.5963(7) 0.6449(3) 1.1367(6) 0.025(2) Uani 1 1 d . . . . .
H44 H 1.581195 0.653708 1.189124 0.030 Uiso 1 1 calc R . . . .
C15 C 1.5032(6) 0.3028(3) 0.7545(6) 0.022(2) Uani 1 1 d . . . . .
H15 H 1.527813 0.326544 0.783987 0.026 Uiso 1 1 calc R . . . .
O62 O 1.1295(7) 0.4896(4) 0.4819(8) 0.065(3) Uani 1 1 d . . . . .
C52 C 0.8493(7) 0.3720(3) 1.2208(6) 0.025(2) Uani 1 1 d . . . . .
H52 H 0.866060 0.370177 1.277097 0.030 Uiso 1 1 calc R . . . .
C74 C 1.0250(8) 0.5177(3) 0.5614(7) 0.031(2) Uani 1 1 d . . . . .
H74 H 1.006984 0.519184 0.615305 0.038 Uiso 1 1 calc R . . . .
C10 C 1.4330(6) 0.3189(3) 0.9838(6) 0.0182(18) Uani 1 1 d . . . . .
H10 H 1.414054 0.291510 1.000942 0.022 Uiso 1 1 calc R . . . .
C41 C 1.4810(7) 0.6877(3) 0.8942(6) 0.025(2) Uani 1 1 d . . . . .
H41 H 1.484941 0.662174 0.863332 0.030 Uiso 1 1 calc R . . . .
C8 C 1.5131(6) 0.3314(3) 1.1088(6) 0.0215(19) Uani 1 1 d . . . . .
H8 H 1.494322 0.304304 1.127587 0.026 Uiso 1 1 calc R . . . .
C22 C 1.4600(7) 0.4244(3) 0.5131(6) 0.024(2) Uani 1 1 d . . . . .
H22 H 1.438460 0.418565 0.458964 0.028 Uiso 1 1 calc R . . . .
C82 C 0.9202(7) 0.6522(3) 0.6846(6) 0.023(2) Uani 1 1 d . . . . .
H82 H 0.896031 0.633040 0.722076 0.028 Uiso 1 1 calc R . . . .
C55 C 1.0469(6) 0.3066(3) 1.0478(7) 0.025(2) Uani 1 1 d . . . . .
H55A H 1.089014 0.302163 1.009131 0.030 Uiso 1 1 calc R . . . .
H55B H 1.055319 0.334485 1.068781 0.030 Uiso 1 1 calc R . . . .
C16 C 1.4242(6) 0.3168(3) 0.7069(6) 0.0216(19) Uani 1 1 d . . . . .
H16 H 1.401645 0.293711 0.674226 0.026 Uiso 1 1 calc R . . . .
C71 C 0.8459(7) 0.4090(3) 0.4672(6) 0.024(2) Uani 1 1 d . . . . .
H71 H 0.851518 0.388734 0.424947 0.029 Uiso 1 1 calc R . . . .
C51 C 0.9166(7) 0.3499(3) 1.1769(6) 0.024(2) Uani 1 1 d . . . . .
H51 H 0.923843 0.321655 1.197759 0.029 Uiso 1 1 calc R . . . .
C58 C 0.8028(6) 0.3023(3) 1.0211(6) 0.023(2) Uani 1 1 d . . . . .
H58 H 0.794607 0.324750 0.982354 0.027 Uiso 1 1 calc R . . . .
O75 O 1.1935(7) 0.6662(4) 0.9375(10) 0.075(4) Uani 1 1 d . . . . .
C11 C 1.3703(6) 0.3508(3) 1.0057(6) 0.0206(19) Uani 1 1 d . . . . .
H11 H 1.386572 0.377882 0.984720 0.025 Uiso 1 1 calc R . . . .
C32 C 1.6235(7) 0.6639(3) 0.5608(6) 0.025(2) Uani 1 1 d . . . . .
H32 H 1.623667 0.692401 0.540418 0.031 Uiso 1 1 calc R . . . .
C57 C 0.8886(6) 0.3075(3) 1.0647(6) 0.0200(19) Uani 1 1 d . . . . .
H57 H 0.896011 0.286297 1.105873 0.024 Uiso 1 1 calc R . . . .
C69 C 0.9019(7) 0.3585(3) 0.5634(7) 0.028(2) Uani 1 1 d . . . . .
H69 H 0.910504 0.338088 0.521981 0.034 Uiso 1 1 calc R . . . .
C90 C 1.0033(6) 0.6439(3) 1.0812(6) 0.0200(19) Uani 1 1 d . . . . .
H90 H 1.019258 0.652444 1.135397 0.024 Uiso 1 1 calc R . . . .
O31W O 1.8419(8) 0.6544(4) 0.3056(6) 0.057(3) Uani 1 1 d . . . . .
C13 C 1.4079(6) 0.2857(3) 0.8590(6) 0.0199(19) Uani 1 1 d . . . . .
H13 H 1.390269 0.263586 0.894056 0.024 Uiso 1 1 calc R . . . .
C46 C 1.5162(6) 0.5808(3) 1.1454(6) 0.0211(19) Uani 1 1 d . . . . .
H46 H 1.495086 0.590029 1.195493 0.025 Uiso 1 1 calc R . . . .
C31 C 1.5375(7) 0.6442(3) 0.5354(6) 0.024(2) Uani 1 1 d . . . . .
H31 H 1.529229 0.645045 0.477959 0.029 Uiso 1 1 calc R . . . .
C83 C 0.9482(7) 0.6915(3) 0.7258(6) 0.026(2) Uani 1 1 d . . . . .
H83 H 0.970298 0.710406 0.686798 0.032 Uiso 1 1 calc R . . . .
C56 C 0.9590(6) 0.3035(3) 1.0088(7) 0.023(2) Uani 1 1 d . . . . .
H56 H 0.951594 0.324876 0.968028 0.028 Uiso 1 1 calc R . . . .
C86 C 1.0601(7) 0.6339(3) 0.9600(6) 0.024(2) Uani 1 1 d . . . . .
H86 H 1.029953 0.607157 0.955007 0.029 Uiso 1 1 calc R . . . .
C40 C 1.5552(7) 0.6893(3) 0.9541(5) 0.0202(19) Uani 1 1 d . . . . .
H40 H 1.550655 0.714500 0.985932 0.024 Uiso 1 1 calc R . . . .
C59 C 0.8022(7) 0.2620(3) 0.9796(6) 0.025(2) Uani 1 1 d . . . . .
H59 H 0.806642 0.239961 1.019388 0.030 Uiso 1 1 calc R . . . .
C68 C 0.9801(8) 0.3846(4) 0.5757(8) 0.036(3) Uani 1 1 d . . . . .
H68 H 0.970169 0.405098 0.616659 0.044 Uiso 1 1 calc R . . . .
C37 C 1.5624(7) 0.7224(3) 0.8033(6) 0.023(2) Uani 1 1 d . . . . .
H37 H 1.562253 0.746521 0.768115 0.028 Uiso 1 1 calc R . . . .
C81 C 0.9980(7) 0.6326(3) 0.6503(7) 0.027(2) Uani 1 1 d . . . . .
H81 H 1.019929 0.651057 0.610557 0.032 Uiso 1 1 calc R . . . .
C35 C 1.4747(8) 0.6660(4) 0.6513(7) 0.036(3) Uani 1 1 d . . . . .
H35 H 1.474503 0.637675 0.672258 0.043 Uiso 1 1 calc R . . . .
C62 C 0.9554(7) 0.2914(4) 0.7616(6) 0.029(2) Uani 1 1 d . . . . .
H62 H 0.956615 0.321610 0.768561 0.035 Uiso 1 1 calc R . . . .
C38 C 1.6391(7) 0.7243(3) 0.8594(6) 0.024(2) Uani 1 1 d . . . . .
H38 H 1.637899 0.750652 0.888077 0.028 Uiso 1 1 calc R . . . .
C85 C 1.1463(8) 0.6303(4) 0.9268(9) 0.038(3) Uani 1 1 d . . . . .
H85A H 1.177779 0.607340 0.952039 0.045 Uiso 1 1 calc R . . . .
H85B H 1.138499 0.624177 0.871079 0.045 Uiso 1 1 calc R . . . .
C23 C 1.3886(7) 0.4183(4) 0.5687(8) 0.034(3) Uani 1 1 d . . . . .
H23 H 1.410642 0.423244 0.623005 0.040 Uiso 1 1 calc R . . . .
O20 O 1.2712(8) 0.4381(4) 0.4744(9) 0.067(3) Uani 1 1 d . . . . .
O80 O 1.1620(7) 0.5771(4) 1.2062(8) 0.067(3) Uani 1 1 d . . . . .
O56 O 1.1066(7) 0.2924(5) 0.7827(8) 0.078(5) Uani 1 1 d . . . . .
C65 C 0.8046(7) 0.2783(4) 0.6619(7) 0.030(2) Uani 1 1 d . . . . .
H65 H 0.805316 0.247940 0.657878 0.036 Uiso 1 1 calc R . . . .
C61 C 1.0337(8) 0.2729(6) 0.8009(8) 0.048(4) Uani 1 1 d . . . . .
H61A H 1.029199 0.274097 0.857317 0.058 Uiso 1 1 calc R . . . .
H61B H 1.037064 0.243890 0.786009 0.058 Uiso 1 1 calc R . . . .
O70 O 1.1829(9) 0.6359(7) 0.6347(10) 0.103(6) Uani 1 1 d . . . . .
C12 C 1.2802(7) 0.3406(4) 0.9767(7) 0.029(2) Uani 1 1 d . . . . .
H12A H 1.241392 0.361864 0.993827 0.035 Uiso 1 1 calc R . . . .
H12B H 1.276240 0.340289 0.919664 0.035 Uiso 1 1 calc R . . . .
C49 C 1.0820(8) 0.4291(4) 1.1770(10) 0.047(4) Uani 1 1 d . . . . .
H49A H 1.120964 0.410792 1.151158 0.057 Uiso 1 1 calc R . . . .
H49B H 1.086804 0.456724 1.154743 0.057 Uiso 1 1 calc R . . . .
O57 O 1.0809(11) 0.3347(5) 0.5446(10) 0.089(5) Uani 1 1 d . . . . .
C72 C 0.9287(7) 0.4317(3) 0.4778(7) 0.027(2) Uani 1 1 d . . . . .
H72 H 0.943278 0.442710 0.426839 0.032 Uiso 1 1 calc R . . . .
C24 C 1.3117(11) 0.4439(5) 0.5499(12) 0.062(5) Uani 1 1 d . . . . .
H24A H 1.269988 0.438138 0.588421 0.075 Uiso 1 1 calc R . . . .
H24B H 1.328025 0.472911 0.555416 0.075 Uiso 1 1 calc R . . . .
C18 C 1.2725(8) 0.3422(5) 0.7169(8) 0.041(3) Uani 1 1 d . . . . .
H18A H 1.234031 0.352946 0.754691 0.049 Uiso 1 1 calc R . . . .
H18B H 1.281806 0.364081 0.679189 0.049 Uiso 1 1 calc R . . . .
O33W O 1.6704(10) 0.7170(5) 0.3925(9) 0.080(4) Uani 1 1 d . U . . .
C48 C 1.3697(13) 0.5793(7) 1.0740(15) 0.078(3) Uani 1 1 d . . . . .
H48A H 1.337667 0.591628 1.029069 0.094 Uiso 1 1 calc R . . . .
H48B H 1.371820 0.549530 1.065651 0.094 Uiso 1 1 calc R . . . .
C6 C 1.3196(8) 0.4519(4) 1.1167(10) 0.047(4) Uani 1 1 d . . . . .
H6A H 1.282737 0.475081 1.100525 0.057 Uiso 1 1 calc R . . . .
H6B H 1.316344 0.431445 1.074704 0.057 Uiso 1 1 calc R . . . .
C36 C 1.3968(9) 0.6887(6) 0.6731(10) 0.060(5) Uani 1 1 d . . . . .
H36A H 1.345289 0.674358 0.652388 0.072 Uiso 1 1 calc R . . . .
H36B H 1.395561 0.690051 0.729820 0.072 Uiso 1 1 calc R . . . .
C73 C 1.0998(9) 0.4896(4) 0.5585(10) 0.051(4) Uani 1 1 d . . . . .
H73A H 1.145678 0.498814 0.595868 0.061 Uiso 1 1 calc R . . . .
H73B H 1.083388 0.461645 0.572780 0.061 Uiso 1 1 calc R . . . .
C91 C 1.1242(8) 0.5586(4) 1.1392(9) 0.043(3) Uani 1 1 d . . . . .
H91A H 1.157017 0.534043 1.126752 0.051 Uiso 1 1 calc R . . . .
H91B H 1.125855 0.577737 1.095395 0.051 Uiso 1 1 calc R . . . .
O30W O 1.8557(15) 0.7040(5) 0.4846(10) 0.103(6) Uani 1 1 d . . . . .
C42 C 1.3962(8) 0.6895(5) 0.9265(7) 0.040(3) Uani 1 1 d . . . . .
H42A H 1.391084 0.666907 0.963625 0.048 Uiso 1 1 calc R . . . .
H42B H 1.390540 0.715475 0.954466 0.048 Uiso 1 1 calc R . . . .
O41 O 1.1058(10) 0.4304(5) 1.2616(11) 0.089(5) Uani 1 1 d . . . . .
C79 C 1.1459(8) 0.6078(7) 0.6863(10) 0.059(5) Uani 1 1 d . . . . .
H79A H 1.185975 0.602450 0.731173 0.071 Uiso 1 1 calc R . . . .
H79B H 1.133611 0.581610 0.659592 0.071 Uiso 1 1 calc R . . . .
O1 O 1.2891(10) 0.4333(5) 1.1881(9) 0.079(4) Uani 1 1 d . U . . .
O34 O 1.3308(9) 0.6864(6) 0.8676(8) 0.090(5) Uani 1 1 d . . . . .
C67 C 1.0619(9) 0.3613(5) 0.5991(12) 0.057(5) Uani 1 1 d . . . . .
H67A H 1.109001 0.380846 0.608012 0.069 Uiso 1 1 calc R . . . .
H67B H 1.054927 0.346478 0.647883 0.069 Uiso 1 1 calc R . . . .
O27 O 1.3988(15) 0.7288(7) 0.6421(14) 0.123(7) Uani 1 1 d . U . . .
Cl7 Cl 1.4495(5) 0.6324(3) 0.3239(3) 0.113(3) Uani 1 1 d . . . . .
O14 O 1.2333(15) 0.3080(7) 0.6775(13) 0.121(7) Uani 1 1 d . U . . .
Cl8 Cl 1.1621(6) 0.6657(2) 1.2336(5) 0.115(3) Uani 1 1 d . . . . .
O29W O 1.7221(7) 0.7128(3) 0.2421(6) 0.050(3) Uani 1 1 d . . . . .
O22W O 1.2381(7) 0.2877(3) 0.5092(6) 0.053(3) Uani 1 1 d . . . . .
O11W O 1.4287(8) 0.3168(3) 1.3181(6) 0.058(3) Uani 1 1 d . . . . .
O6W O 1.0657(9) 0.5761(5) 1.3558(8) 0.074(4) Uani 1 1 d . . . . .
Na8 Na 0.6571(7) 0.3222(3) 1.2719(6) 0.040(2) Uani 0.5 1 d . . P . .
O1W O 0.8328(9) 0.7755(4) 0.7796(7) 0.017(3) Uani 0.5 1 d . . P . .
O9W O 1.5689(10) 0.3795(5) 1.3326(7) 0.080(5) Uani 1 1 d . . . . .
Na2 Na 1.4489(9) 0.7495(5) 0.5136(8) 0.062(4) Uani 0.5 1 d . . P . .
O26W O 1.4977(10) 0.7214(4) 0.3870(9) 0.083(4) Uani 1 1 d . . . . .
O23W O 1.1126(19) 0.2609(9) 0.6214(19) 0.081(9) Uani 0.5 1 d . . P . .
O3W O 0.7955(6) 0.7457(3) 1.1078(5) 0.0361(19) Uani 1 1 d . . . . .
O21W O 1.2557(8) 0.6655(5) 1.0857(10) 0.079(4) Uani 1 1 d . . . . .
O8W O 1.2550(12) 0.4734(6) 1.3198(10) 0.042(4) Uani 0.5 1 d . . P . .
O24W O 1.1780(13) 0.6328(6) 0.4780(12) 0.107(6) Uani 1 1 d . . . . .
O13W O 0.9965(12) 0.3548(8) 1.3766(13) 0.056(6) Uani 0.5 1 d . . P . .
O35W O 1.6301(12) 0.1974(4) 0.7967(12) 0.095(5) Uani 1 1 d . . . . .
O34W O 1.2665(14) 0.5574(7) 0.3442(13) 0.053(5) Uani 0.5 1 d . . P . .
Na7 Na 0.6440(12) 0.2005(6) 0.8917(11) 0.081(5) Uani 0.5 1 d . . P . .
O27W O 1.2823(13) 0.6673(7) 0.3838(14) 0.055(5) Uani 0.5 1 d . . P . .
O12W O 1.1961(14) 0.3637(7) 1.4387(13) 0.053(5) Uani 0.5 1 d . U P . .
O15W O 0.7357(16) 0.3162(7) 1.3796(13) 0.062(7) Uani 0.5 1 d . . P . .
O18W O 0.7014(16) 0.2622(7) 1.2062(14) 0.058(6) Uani 0.5 1 d . U P . .
O5W O 1.0252(12) 0.6630(8) 1.3368(12) 0.116(7) Uani 1 1 d . . . . .
O40 O 1.3305(9) 0.5867(4) 1.1357(10) 0.078(3) Uani 1 1 d . . . . .
O10W O 1.3550(15) 0.4027(9) 1.3222(12) 0.060(6) Uani 0.5 1 d . . P . .
O16W O 1.2561(16) 0.3588(7) 1.2521(15) 0.059(6) Uani 0.5 1 d . . P . .
O25W O 1.3018(15) 0.5177(9) 0.6860(14) 0.070(8) Uani 0.5 1 d . . P . .
O4W O 1.0456(14) 0.7074(7) 1.4786(12) 0.053(6) Uani 0.5 1 d . . P . .
O28W O 1.3064(18) 0.7314(7) 0.4782(15) 0.067(7) Uani 0.5 1 d . . P . .
Na5 Na 1.1710(5) 0.5609(2) 1.4533(5) 0.0214(15) Uani 0.5 1 d . . P . .
Na6 Na 1.1176(7) 0.3599(3) 1.3076(6) 0.042(2) Uani 0.5 1 d . . P . .
O0AA O 1.5804(18) 0.7693(9) 0.5511(16) 0.070(7) Uiso 0.5 1 d . . P . .
Na4 Na 0.7763(8) 0.7955(4) 0.8454(8) 0.056(3) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mo3 2.6345(12) . ?
Mo1 Mo4 2.6262(11) . ?
Mo1 Mo5 2.6290(12) . ?
Mo1 Mo6 2.6234(11) . ?
Mo1 Br1 2.6136(13) . ?
Mo1 Br2 2.5962(14) . ?
Mo1 Br3 2.5934(14) . ?
Mo1 Br6 2.6135(13) . ?
Mo1 Cl1 2.427(3) . ?
Mo2 Mo3 2.6268(11) . ?
Mo2 Mo4 2.6276(12) . ?
Mo2 Mo5 2.6262(11) . ?
Mo2 Mo6 2.6268(12) . ?
Mo2 Br4 2.6000(14) . ?
Mo2 Br5 2.6125(13) . ?
Mo2 Br7 2.5916(14) . ?
Mo2 Br8 2.6126(13) . ?
Mo2 Cl2 2.428(3) . ?
Mo3 Mo4 2.6274(12) . ?
Mo3 Mo6 2.6365(13) . ?
Mo3 Br2 2.6067(14) . ?
Mo3 Br4 2.6102(14) . ?
Mo3 Br6 2.6088(14) . ?
Mo3 Br8 2.6108(14) . ?
Mo3 Cl6 2.438(3) . ?
Mo4 Mo5 2.6388(13) . ?
Mo4 Br1 2.6138(14) . ?
Mo4 Br2 2.6121(14) . ?
Mo4 Br4 2.6097(14) . ?
Mo4 Br5 2.6096(14) . ?
Mo4 Cl3 2.424(3) . ?
Mo5 Mo6 2.6235(11) . ?
Mo5 Br1 2.6075(14) . ?
Mo5 Br3 2.6116(13) . ?
Mo5 Br5 2.6128(14) . ?
Mo5 Br7 2.6120(14) . ?
Mo5 Cl4 2.431(3) . ?
Mo6 Br3 2.6130(14) . ?
Mo6 Br6 2.6118(14) . ?
Mo6 Br7 2.6142(14) . ?
Mo6 Br8 2.6086(14) . ?
Mo6 Cl5 2.427(3) . ?
Na3 O3 2.356(8) . ?
Na3 O23 2.431(8) 1_556 ?
Na3 O78 2.376(8) 1_655 ?
Na3 O43 2.495(8) 1_655 ?
Na3 O60 2.365(8) 1_656 ?
Na3 O64 2.467(8) 1_656 ?
Na1 O65 2.399(9) 1_655 ?
Na1 O30 2.378(9) . ?
Na1 O32W 2.523(12) . ?
Na1 O31W 2.372(13) . ?
Na1 O33W 2.556(16) . ?
Na1 O30W 2.459(18) . ?
O5 C7 1.427(11) . ?
O5 C4 1.416(11) . ?
O3 C2 1.435(11) . ?
O42 C54 1.428(12) . ?
O42 C96 1.415(12) . ?
O29 C33 1.429(13) . ?
O12 C15 1.412(13) . ?
O49 C60 1.416(12) . ?
O49 C63 1.404(13) . ?
O13 C19 1.396(12) . ?
O13 C16 1.436(12) . ?
O7AA C43 1.406(12) . ?
O7AA C40 1.441(11) . ?
O74 C89 1.423(12) . ?
O39 C1 1.431(12) . ?
O39 C46 1.438(11) . ?
O46 C51 1.395(13) . ?
O46 C57 1.449(12) . ?
O23 C26 1.429(12) . ?
O78 C95 1.418(12) . ?
O76 C93 1.418(11) . ?
O76 C90 1.415(11) . ?
O68 C83 1.427(13) . ?
O2 C1 1.416(12) . ?
O2 C5 1.444(12) . ?
O4 C3 1.447(12) . ?
O54 C66 1.401(13) . ?
O54 C62 1.445(14) . ?
O79 C96 1.410(12) . ?
O79 C92 1.429(13) . ?
O24 C27 1.421(12) . ?
O66 C78 1.411(12) . ?
O66 C81 1.429(12) . ?
O43 C53 1.427(12) . ?
O63 C78 1.413(13) . ?
O63 C74 1.440(14) . ?
O63 Na5 2.461(11) 1_554 ?
O35 C10 1.416(11) . ?
O35 C13 1.404(11) . ?
O28 C34 1.409(12) . ?
O28 C37 1.413(12) . ?
O19 C25 1.441(12) . ?
O19 C22 1.456(12) . ?
O55 C66 1.422(13) . ?
O55 C69 1.428(13) . ?
O65 C77 1.411(13) . ?
O25 C28 1.438(12) . ?
O25 C31 1.422(13) . ?
O22 C25 1.402(13) . ?
O22 C29 1.460(14) . ?
O11 C14 1.407(12) . ?
O11 Na7 2.46(2) 1_655 ?
O18 C21 1.417(12) . ?
O59 C70 1.449(14) . ?
O72 C88 1.432(12) . ?
O61 C75 1.421(13) . ?
O61 C72 1.417(13) . ?
O8 C9 1.448(12) . ?
O52 C64 1.402(14) . ?
O32 C39 1.439(12) . ?
O48 C60 1.390(13) . ?
O48 C56 1.444(12) . ?
O60 C71 1.417(12) . ?
O77 C94 1.427(12) . ?
O16 C19 1.439(13) . ?
O16 C23 1.446(15) . ?
O71 C84 1.401(12) . ?
O71 C87 1.433(13) . ?
O31 C38 1.429(12) . ?
O31 Na4 2.602(16) 1_655 ?
O15 C17 1.450(13) . ?
O15 C13 1.411(12) . ?
O58 C68 1.425(15) . ?
O58 C72 1.420(13) . ?
O67 C82 1.431(13) . ?
O38 C45 1.422(13) . ?
O7 C8 1.423(12) . ?
O7 Na8 2.405(13) 1_655 ?
O6 C7 1.414(12) . ?
O6 C11 1.432(13) . ?
O45 C50 1.462(12) . ?
O45 C51 1.426(13) . ?
O45 Na6 2.779(14) . ?
O37 C44 1.416(13) . ?
O33 C41 1.453(13) . ?
O33 C37 1.408(12) . ?
O36 C47 1.45(2) . ?
O36 C43 1.427(13) . ?
O36 Na7 2.54(2) 2_757 ?
O69 C84 1.415(14) . ?
O69 C80 1.431(15) . ?
O30 C32 1.392(13) . ?
O17 C20 1.434(13) . ?
O17 Na2 2.744(16) 2_846 ?
C94 C93 1.525(13) . ?
C94 C95 1.500(14) . ?
O44 C52 1.434(13) . ?
O44 Na8 2.375(13) . ?
O51 C58 1.402(13) . ?
O64 C76 1.427(12) . ?
O47 C55 1.449(13) . ?
O47 Na4 2.709(15) 2_747 ?
O73 C90 1.411(12) . ?
O73 C86 1.442(13) . ?
O50 C59 1.447(13) . ?
O50 Na7 2.309(19) . ?
O53 C65 1.419(13) . ?
O26 C31 1.396(13) . ?
O26 C35 1.462(15) . ?
O26 Na2 2.940(16) . ?
C89 C88 1.527(14) . ?
C89 C90 1.531(14) . ?
C66 C65 1.527(16) . ?
C53 C54 1.516(14) . ?
C53 C52 1.536(14) . ?
C1 C2 1.519(14) . ?
C93 C92 1.522(14) . ?
C3 C2 1.512(13) . ?
C3 C4 1.520(13) . ?
C7 C8 1.511(14) . ?
C54 C50 1.526(15) . ?
C14 C15 1.531(14) . ?
C14 C13 1.521(14) . ?
C45 C44 1.530(14) . ?
C45 C46 1.519(14) . ?
C60 C59 1.535(15) . ?
C47 C46 1.52(2) . ?
C47 C48 1.47(3) . ?
C33 C34 1.519(14) . ?
C33 C32 1.520(15) . ?
C75 C76 1.523(14) . ?
C75 C74 1.568(15) . ?
O10 C12 1.419(15) . ?
O10 Na4 2.702(17) 2_747 ?
C70 C71 1.511(15) . ?
C70 C69 1.513(14) . ?
C19 C20 1.518(15) . ?
C27 C26 1.535(14) . ?
C27 C28 1.527(13) . ?
C64 C63 1.529(15) . ?
C64 C65 1.515(18) . ?
C20 C21 1.530(15) . ?
C96 C95 1.545(14) . ?
C9 C10 1.514(14) . ?
C9 C8 1.526(14) . ?
C76 C77 1.549(14) . ?
C43 C44 1.525(15) . ?
C43 Na7 3.11(2) 2_757 ?
C30 O21 1.402(17) . ?
C30 C29 1.511(16) . ?
C21 C22 1.509(15) . ?
C88 C87 1.525(14) . ?
C77 C78 1.535(15) . ?
C26 C25 1.510(14) . ?
C50 C49 1.522(18) . ?
C39 C40 1.499(14) . ?
C39 C38 1.515(14) . ?
C28 C29 1.534(15) . ?
C92 C91 1.524(16) . ?
C84 C83 1.535(17) . ?
C34 C35 1.550(17) . ?
C4 C5 1.547(15) . ?
C5 C6 1.546(16) . ?
C63 C62 1.550(15) . ?
O21 Na5 2.414(14) 1_554 ?
C80 C81 1.488(17) . ?
C80 C79 1.518(17) . ?
C87 C86 1.521(15) . ?
C17 C16 1.511(15) . ?
C17 C18 1.527(15) . ?
C15 C16 1.527(13) . ?
O62 C73 1.44(2) . ?
O62 Na5 2.492(16) 1_554 ?
C52 C51 1.534(16) . ?
C74 C73 1.506(17) . ?
C10 C11 1.509(13) . ?
C41 C40 1.521(14) . ?
C41 C42 1.490(16) . ?
C22 C23 1.549(15) . ?
C82 C83 1.527(15) . ?
C82 C81 1.546(15) . ?
C55 C56 1.512(14) . ?
C71 C72 1.508(16) . ?
C58 C57 1.524(14) . ?
C58 C59 1.509(15) . ?
O75 C85 1.403(17) . ?
C11 C12 1.521(14) . ?
C32 C31 1.548(15) . ?
C57 C56 1.533(14) . ?
C69 C68 1.511(18) . ?
C86 C85 1.522(15) . ?
C68 C67 1.537(17) . ?
C37 C38 1.511(15) . ?
C35 C36 1.513(18) . ?
C62 C61 1.504(17) . ?
C23 C24 1.50(2) . ?
O20 C24 1.44(3) . ?
O80 C91 1.41(2) . ?
O56 C61 1.376(17) . ?
O70 C79 1.44(3) . ?
C49 O41 1.50(2) . ?
O57 C67 1.34(2) . ?
C18 O14 1.44(3) . ?
C48 O40 1.30(3) . ?
C6 O1 1.49(2) . ?
C36 O27 1.42(3) . ?
C42 O34 1.413(19) . ?
O41 Na6 2.449(19) . ?
O27 Na2 2.52(3) . ?
O6W Na5 2.355(15) . ?
Na8 O9W 2.61(2) 1_455 ?
Na8 O15W 2.19(2) . ?
Na8 O18W 2.40(3) . ?
O1W Na4 1.636(19) . ?
Na2 O26W 2.56(2) . ?
Na2 O28W 2.38(3) . ?
Na2 O0AA 2.24(3) . ?
O21W Na7 1.98(2) 2_757 ?
O24W Na5 2.40(2) 1_554 ?
O13W Na6 2.34(2) . ?
O35W Na7 1.66(3) 1_655 ?
O34W Na5 2.51(2) 1_554 ?
O12W Na6 2.53(3) . ?
O16W Na6 2.46(3) . ?
O16W Na4 2.71(3) 2_747 ?
Na6 Na4 3.870(17) 2_747 ?

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
Mo4 Mo1 Mo3 59.93(3) . . ?
Mo4 Mo1 Mo5 60.28(3) . . ?
Mo5 Mo1 Mo3 90.13(4) . . ?
Mo6 Mo1 Mo3 60.19(3) . . ?
Mo6 Mo1 Mo4 90.16(4) . . ?
Mo6 Mo1 Mo5 59.93(3) . . ?
Br1 Mo1 Mo3 119.77(4) . . ?
Br1 Mo1 Mo4 59.85(3) . . ?
Br1 Mo1 Mo5 59.65(4) . . ?
Br1 Mo1 Mo6 119.58(4) . . ?
Br2 Mo1 Mo3 59.78(4) . . ?
Br2 Mo1 Mo4 60.02(4) . . ?
Br2 Mo1 Mo5 120.30(4) . . ?
Br2 Mo1 Mo6 119.96(4) . . ?
Br2 Mo1 Br1 90.43(4) . . ?
Br2 Mo1 Br6 89.54(5) . . ?
Br3 Mo1 Mo3 120.30(4) . . ?
Br3 Mo1 Mo4 120.29(4) . . ?
Br3 Mo1 Mo5 60.01(4) . . ?
Br3 Mo1 Mo6 60.11(4) . . ?
Br3 Mo1 Br1 89.77(4) . . ?
Br3 Mo1 Br2 179.69(6) . . ?
Br3 Mo1 Br6 90.26(4) . . ?
Br6 Mo1 Mo3 59.61(4) . . ?
Br6 Mo1 Mo4 119.54(4) . . ?
Br6 Mo1 Mo5 119.76(4) . . ?
Br6 Mo1 Mo6 59.83(3) . . ?
Br6 Mo1 Br1 179.27(5) . . ?
Cl1 Mo1 Mo3 134.76(8) . . ?
Cl1 Mo1 Mo4 134.38(7) . . ?
Cl1 Mo1 Mo5 135.11(8) . . ?
Cl1 Mo1 Mo6 135.46(7) . . ?
Cl1 Mo1 Br1 90.12(8) . . ?
Cl1 Mo1 Br2 89.47(7) . . ?
Cl1 Mo1 Br3 90.29(7) . . ?
Cl1 Mo1 Br6 90.61(8) . . ?
Mo3 Mo2 Mo4 60.01(3) . . ?
Mo3 Mo2 Mo6 60.24(3) . . ?
Mo5 Mo2 Mo3 90.36(4) . . ?
Mo5 Mo2 Mo4 60.30(3) . . ?
Mo5 Mo2 Mo6 59.92(3) . . ?
Mo6 Mo2 Mo4 90.05(4) . . ?
Br4 Mo2 Mo3 59.92(4) . . ?
Br4 Mo2 Mo4 59.90(4) . . ?
Br4 Mo2 Mo5 120.20(4) . . ?
Br4 Mo2 Mo6 120.16(4) . . ?
Br4 Mo2 Br5 89.81(5) . . ?
Br4 Mo2 Br8 90.23(4) . . ?
Br5 Mo2 Mo3 119.74(4) . . ?
Br5 Mo2 Mo4 59.74(4) . . ?
Br5 Mo2 Mo5 59.83(3) . . ?
Br5 Mo2 Mo6 119.76(4) . . ?
Br5 Mo2 Br8 179.38(5) . . ?
Br7 Mo2 Mo3 120.37(4) . . ?
Br7 Mo2 Mo4 120.38(4) . . ?
Br7 Mo2 Mo5 60.08(4) . . ?
Br7 Mo2 Mo6 60.12(4) . . ?
Br7 Mo2 Br4 179.66(5) . . ?
Br7 Mo2 Br5 90.18(4) . . ?
Br7 Mo2 Br8 89.78(5) . . ?
Br8 Mo2 Mo3 59.78(4) . . ?
Br8 Mo2 Mo4 119.78(4) . . ?
Br8 Mo2 Mo5 119.64(4) . . ?
Br8 Mo2 Mo6 59.72(4) . . ?
Cl2 Mo2 Mo3 134.67(7) . . ?
Cl2 Mo2 Mo4 135.21(8) . . ?
Cl2 Mo2 Mo5 134.97(7) . . ?
Cl2 Mo2 Mo6 134.73(8) . . ?
Cl2 Mo2 Br4 90.04(7) . . ?
Cl2 Mo2 Br5 90.58(8) . . ?
Cl2 Mo2 Br7 89.62(7) . . ?
Cl2 Mo2 Br8 90.04(8) . . ?
Mo1 Mo3 Mo6 59.70(3) . . ?
Mo2 Mo3 Mo1 89.69(4) . . ?
Mo2 Mo3 Mo4 60.01(3) . . ?
Mo2 Mo3 Mo6 59.88(3) . . ?
Mo4 Mo3 Mo1 59.88(3) . . ?
Mo4 Mo3 Mo6 89.85(4) . . ?
Br2 Mo3 Mo1 59.38(4) . . ?
Br2 Mo3 Mo2 119.88(4) . . ?
Br2 Mo3 Mo4 59.87(4) . . ?
Br2 Mo3 Mo6 119.08(4) . . ?
Br2 Mo3 Br4 90.84(5) . . ?
Br2 Mo3 Br6 89.42(4) . . ?
Br2 Mo3 Br8 178.69(5) . . ?
Br4 Mo3 Mo1 119.64(4) . . ?
Br4 Mo3 Mo2 59.53(4) . . ?
Br4 Mo3 Mo4 59.77(4) . . ?
Br4 Mo3 Mo6 119.41(4) . . ?
Br4 Mo3 Br8 90.04(5) . . ?
Br6 Mo3 Mo1 59.79(4) . . ?
Br6 Mo3 Mo2 119.60(5) . . ?
Br6 Mo3 Mo4 119.67(4) . . ?
Br6 Mo3 Mo6 59.73(4) . . ?
Br6 Mo3 Br4 179.09(5) . . ?
Br6 Mo3 Br8 89.69(5) . . ?
Br8 Mo3 Mo1 119.32(5) . . ?
Br8 Mo3 Mo2 59.84(4) . . ?
Br8 Mo3 Mo4 119.85(4) . . ?
Br8 Mo3 Mo6 59.62(4) . . ?
Cl6 Mo3 Mo1 136.07(9) . . ?
Cl6 Mo3 Mo2 134.20(9) . . ?
Cl6 Mo3 Mo4 133.60(11) . . ?
Cl6 Mo3 Mo6 136.54(11) . . ?
Cl6 Mo3 Br2 90.19(10) . . ?
Cl6 Mo3 Br4 88.90(10) . . ?
Cl6 Mo3 Br6 91.97(10) . . ?
Cl6 Mo3 Br8 90.80(10) . . ?
Mo1 Mo4 Mo2 89.86(4) . . ?
Mo1 Mo4 Mo3 60.19(3) . . ?
Mo1 Mo4 Mo5 59.91(3) . . ?
Mo2 Mo4 Mo5 59.82(3) . . ?
Mo3 Mo4 Mo2 59.98(3) . . ?
Mo3 Mo4 Mo5 90.07(4) . . ?
Br1 Mo4 Mo1 59.84(3) . . ?
Br1 Mo4 Mo2 119.35(5) . . ?
Br1 Mo4 Mo3 120.03(4) . . ?
Br1 Mo4 Mo5 59.52(4) . . ?
Br2 Mo4 Mo1 59.42(4) . . ?
Br2 Mo4 Mo2 119.64(4) . . ?
Br2 Mo4 Mo3 59.67(4) . . ?
Br2 Mo4 Mo5 119.33(4) . . ?
Br2 Mo4 Br1 90.08(5) . . ?
Br4 Mo4 Mo1 119.98(4) . . ?
Br4 Mo4 Mo2 59.53(4) . . ?
Br4 Mo4 Mo3 59.79(4) . . ?
Br4 Mo4 Mo5 119.35(4) . . ?
Br4 Mo4 Br1 178.86(5) . . ?
Br4 Mo4 Br2 90.73(5) . . ?
Br5 Mo4 Mo1 119.62(5) . . ?
Br5 Mo4 Mo2 59.84(4) . . ?
Br5 Mo4 Mo3 119.83(5) . . ?
Br5 Mo4 Mo5 59.71(4) . . ?
Br5 Mo4 Br1 89.53(5) . . ?
Br5 Mo4 Br2 179.02(5) . . ?
Br5 Mo4 Br4 89.66(4) . . ?
Cl3 Mo4 Mo1 134.51(9) . . ?
Cl3 Mo4 Mo2 135.62(9) . . ?
Cl3 Mo4 Mo3 133.91(10) . . ?
Cl3 Mo4 Mo5 136.02(10) . . ?
Cl3 Mo4 Br1 90.72(9) . . ?
Cl3 Mo4 Br2 89.57(10) . . ?
Cl3 Mo4 Br4 90.09(9) . . ?
Cl3 Mo4 Br5 91.33(10) . . ?
Mo1 Mo5 Mo4 59.81(3) . . ?
Mo2 Mo5 Mo1 89.82(4) . . ?
Mo2 Mo5 Mo4 59.88(3) . . ?
Mo6 Mo5 Mo1 59.93(3) . . ?
Mo6 Mo5 Mo2 60.05(3) . . ?
Mo6 Mo5 Mo4 89.88(4) . . ?
Br1 Mo5 Mo1 59.88(4) . . ?
Br1 Mo5 Mo2 119.64(5) . . ?
Br1 Mo5 Mo4 59.76(4) . . ?
Br1 Mo5 Mo6 119.81(4) . . ?
Br1 Mo5 Br3 89.50(4) . . ?
Br1 Mo5 Br5 89.59(5) . . ?
Br1 Mo5 Br7 178.94(5) . . ?
Br3 Mo5 Mo1 59.32(4) . . ?
Br3 Mo5 Mo2 119.93(4) . . ?
Br3 Mo5 Mo4 119.13(4) . . ?
Br3 Mo5 Mo6 59.88(4) . . ?
Br3 Mo5 Br5 178.70(5) . . ?
Br3 Mo5 Br7 91.16(4) . . ?
Br5 Mo5 Mo1 119.40(5) . . ?
Br5 Mo5 Mo2 59.82(3) . . ?
Br5 Mo5 Mo4 59.59(4) . . ?
Br5 Mo5 Mo6 119.87(4) . . ?
Br7 Mo5 Mo1 119.83(4) . . ?
Br7 Mo5 Mo2 59.30(4) . . ?
Br7 Mo5 Mo4 119.18(4) . . ?
Br7 Mo5 Mo6 59.91(4) . . ?
Br7 Mo5 Br5 89.73(5) . . ?
Cl4 Mo5 Mo1 135.54(9) . . ?
Cl4 Mo5 Mo2 134.58(9) . . ?
Cl4 Mo5 Mo4 137.05(10) . . ?
Cl4 Mo5 Mo6 133.07(10) . . ?
Cl4 Mo5 Br1 91.95(10) . . ?
Cl4 Mo5 Br3 89.50(9) . . ?
Cl4 Mo5 Br5 91.46(9) . . ?
Cl4 Mo5 Br7 88.88(10) . . ?
Mo1 Mo6 Mo2 89.93(4) . . ?
Mo1 Mo6 Mo3 60.11(3) . . ?
Mo2 Mo6 Mo3 59.88(3) . . ?
Mo5 Mo6 Mo1 60.14(3) . . ?
Mo5 Mo6 Mo2 60.03(3) . . ?
Mo5 Mo6 Mo3 90.20(4) . . ?
Br3 Mo6 Mo1 59.37(4) . . ?
Br3 Mo6 Mo2 119.85(4) . . ?
Br3 Mo6 Mo3 119.49(4) . . ?
Br3 Mo6 Mo5 59.83(4) . . ?
Br3 Mo6 Br7 91.08(4) . . ?
Br6 Mo6 Mo1 59.89(4) . . ?
Br6 Mo6 Mo2 119.49(5) . . ?
Br6 Mo6 Mo3 59.61(4) . . ?
Br6 Mo6 Mo5 120.03(4) . . ?
Br6 Mo6 Br3 89.86(5) . . ?
Br6 Mo6 Br7 178.72(5) . . ?
Br7 Mo6 Mo1 119.96(4) . . ?
Br7 Mo6 Mo2 59.27(4) . . ?
Br7 Mo6 Mo3 119.15(4) . . ?
Br7 Mo6 Mo5 59.83(4) . . ?
Br8 Mo6 Mo1 119.82(5) . . ?
Br8 Mo6 Mo2 59.87(4) . . ?
Br8 Mo6 Mo3 59.70(4) . . ?
Br8 Mo6 Mo5 119.90(4) . . ?
Br8 Mo6 Br3 179.19(5) . . ?
Br8 Mo6 Br6 89.67(5) . . ?
Br8 Mo6 Br7 89.38(4) . . ?
Cl5 Mo6 Mo1 134.53(9) . . ?
Cl5 Mo6 Mo2 135.51(9) . . ?
Cl5 Mo6 Mo3 136.31(10) . . ?
Cl5 Mo6 Mo5 133.49(10) . . ?
Cl5 Mo6 Br3 89.19(10) . . ?
Cl5 Mo6 Br6 90.98(10) . . ?
Cl5 Mo6 Br7 89.89(10) . . ?
Cl5 Mo6 Br8 91.48(10) . . ?
Mo1 Br1 Mo4 60.32(3) . . ?
Mo5 Br1 Mo1 60.47(3) . . ?
Mo5 Br1 Mo4 60.71(4) . . ?
Mo1 Br2 Mo3 60.84(4) . . ?
Mo1 Br2 Mo4 60.56(3) . . ?
Mo3 Br2 Mo4 60.46(3) . . ?
Mo1 Br3 Mo5 60.67(3) . . ?
Mo1 Br3 Mo6 60.51(3) . . ?
Mo5 Br3 Mo6 60.28(3) . . ?
Mo2 Br4 Mo3 60.55(3) . . ?
Mo2 Br4 Mo4 60.58(3) . . ?
Mo4 Br4 Mo3 60.44(3) . . ?
Mo2 Br5 Mo5 60.34(3) . . ?
Mo4 Br5 Mo2 60.42(3) . . ?
Mo4 Br5 Mo5 60.70(4) . . ?
Mo3 Br6 Mo1 60.59(3) . . ?
Mo3 Br6 Mo6 60.66(4) . . ?
Mo6 Br6 Mo1 60.27(3) . . ?
Mo2 Br7 Mo5 60.62(3) . . ?
Mo2 Br7 Mo6 60.61(3) . . ?
Mo5 Br7 Mo6 60.26(3) . . ?
Mo3 Br8 Mo2 60.38(3) . . ?
Mo6 Br8 Mo2 60.41(3) . . ?
Mo6 Br8 Mo3 60.68(4) . . ?
O3 Na3 O23 76.6(3) . 1_556 ?
O3 Na3 O78 75.3(3) . 1_655 ?
O3 Na3 O43 85.2(3) . 1_655 ?
O3 Na3 O60 142.1(3) . 1_656 ?
O3 Na3 O64 129.4(3) . 1_656 ?
O23 Na3 O43 128.0(3) 1_556 1_655 ?
O23 Na3 O64 87.0(3) 1_556 1_656 ?
O78 Na3 O23 142.1(3) 1_655 1_556 ?
O78 Na3 O43 74.1(3) 1_655 1_655 ?
O78 Na3 O64 91.5(3) 1_655 1_656 ?
O60 Na3 O23 76.6(3) 1_656 1_556 ?
O60 Na3 O78 139.2(3) 1_656 1_655 ?
O60 Na3 O43 90.6(3) 1_656 1_655 ?
O60 Na3 O64 75.0(3) 1_656 1_656 ?
O64 Na3 O43 138.4(3) 1_656 1_655 ?
O65 Na1 O32W 106.5(3) 1_655 . ?
O65 Na1 O33W 155.0(5) 1_655 . ?
O65 Na1 O30W 81.9(5) 1_655 . ?
O30 Na1 O65 74.2(3) . 1_655 ?
O30 Na1 O32W 85.9(3) . . ?
O30 Na1 O33W 87.4(4) . . ?
O30 Na1 O30W 91.1(5) . . ?
O32W Na1 O33W 88.5(5) . . ?
O31W Na1 O65 98.8(4) . 1_655 ?
O31W Na1 O30 171.2(4) . . ?
O31W Na1 O32W 91.2(4) . . ?
O31W Na1 O33W 100.8(5) . . ?
O31W Na1 O30W 93.2(6) . . ?
O30W Na1 O32W 169.9(6) . . ?
O30W Na1 O33W 81.7(6) . . ?
C4 O5 C7 116.4(7) . . ?
C2 O3 Na3 130.8(6) . . ?
C96 O42 C54 116.5(8) . . ?
C63 O49 C60 118.8(8) . . ?
C19 O13 C16 116.6(8) . . ?
C43 O7AA C40 116.5(7) . . ?
C1 O39 C46 115.3(7) . . ?
C51 O46 C57 116.2(8) . . ?
C26 O23 Na3 130.5(6) . 1_554 ?
C95 O78 Na3 141.5(6) . 1_455 ?
C90 O76 C93 118.2(7) . . ?
C1 O2 C5 114.9(8) . . ?
C66 O54 C62 116.5(8) . . ?
C96 O79 C92 115.2(8) . . ?
C78 O66 C81 116.2(8) . . ?
C53 O43 Na3 155.8(6) . 1_455 ?
C78 O63 C74 115.6(8) . . ?
C78 O63 Na5 121.5(7) . 1_554 ?
C74 O63 Na5 118.2(7) . 1_554 ?
C13 O35 C10 119.8(7) . . ?
C34 O28 C37 119.5(8) . . ?
C25 O19 C22 116.5(7) . . ?
C66 O55 C69 118.1(8) . . ?
C77 O65 Na1 142.0(6) . 1_455 ?
C31 O25 C28 115.5(7) . . ?
C25 O22 C29 114.0(8) . . ?
C14 O11 Na7 142.9(8) . 1_655 ?
C72 O61 C75 117.5(8) . . ?
C60 O48 C56 113.5(7) . . ?
C71 O60 Na3 140.3(7) . 1_454 ?
C19 O16 C23 115.1(8) . . ?
C84 O71 C87 118.8(8) . . ?
C38 O31 Na4 101.7(7) . 1_655 ?
C13 O15 C17 113.2(7) . . ?
C72 O58 C68 115.2(9) . . ?
C8 O7 Na8 133.5(7) . 1_655 ?
C7 O6 C11 114.3(7) . . ?
C50 O45 Na6 110.6(7) . . ?
C51 O45 C50 114.4(8) . . ?
C51 O45 Na6 126.7(7) . . ?
C37 O33 C41 113.6(8) . . ?
C47 O36 Na7 147.2(11) . 2_757 ?
C43 O36 C47 113.4(11) . . ?
C43 O36 Na7 99.3(7) . 2_757 ?
C84 O69 C80 114.3(8) . . ?
C32 O30 Na1 131.6(7) . . ?
C20 O17 Na2 115.1(7) . 2_846 ?
O77 C94 C93 110.5(8) . . ?
O77 C94 C95 109.9(8) . . ?
C95 C94 C93 110.8(8) . . ?
C52 O44 Na8 142.3(7) . . ?
C76 O64 Na3 154.4(6) . 1_454 ?
C55 O47 Na4 99.7(6) . 2_747 ?
C90 O73 C86 112.4(7) . . ?
C59 O50 Na7 135.5(9) . . ?
C31 O26 C35 115.3(8) . . ?
C31 O26 Na2 114.5(7) . . ?
C35 O26 Na2 107.0(8) . . ?
O74 C89 C88 111.5(8) . . ?
O74 C89 C90 108.6(8) . . ?
C88 C89 C90 111.6(8) . . ?
O54 C66 O55 110.3(9) . . ?
O54 C66 C65 111.2(9) . . ?
O55 C66 C65 107.7(9) . . ?
O43 C53 C54 109.4(8) . . ?
O43 C53 C52 109.9(8) . . ?
C54 C53 C52 109.2(8) . . ?
O39 C1 C2 107.0(8) . . ?
O2 C1 O39 111.3(8) . . ?
O2 C1 C2 110.7(8) . . ?
O76 C93 C94 107.5(8) . . ?
O76 C93 C92 111.8(8) . . ?
C92 C93 C94 108.8(8) . . ?
O4 C3 C2 110.5(8) . . ?
O4 C3 C4 109.4(8) . . ?
C2 C3 C4 108.4(8) . . ?
O5 C7 C8 107.9(8) . . ?
O6 C7 O5 111.6(8) . . ?
O6 C7 C8 111.3(8) . . ?
O42 C54 C53 109.0(8) . . ?
O42 C54 C50 109.1(8) . . ?
C53 C54 C50 108.9(9) . . ?
O11 C14 C15 112.7(8) . . ?
O11 C14 C13 108.9(8) . . ?
C13 C14 C15 110.2(8) . . ?
O38 C45 C44 111.1(9) . . ?
O38 C45 C46 109.1(8) . . ?
C46 C45 C44 108.1(8) . . ?
O49 C60 C59 106.6(8) . . ?
O48 C60 O49 112.7(9) . . ?
O48 C60 C59 109.8(9) . . ?
O36 C47 C46 107.6(17) . . ?
O36 C47 C48 107.2(16) . . ?
C48 C47 C46 117.5(17) . . ?
O29 C33 C34 109.3(8) . . ?
O29 C33 C32 108.2(9) . . ?
C34 C33 C32 110.4(9) . . ?
O61 C75 C76 109.7(9) . . ?
O61 C75 C74 110.1(8) . . ?
C76 C75 C74 108.4(8) . . ?
C12 O10 Na4 118.3(7) . 2_747 ?
O59 C70 C71 108.3(9) . . ?
O59 C70 C69 111.3(9) . . ?
C71 C70 C69 110.2(9) . . ?
O13 C19 O16 110.6(9) . . ?
O13 C19 C20 108.4(8) . . ?
O16 C19 C20 109.5(8) . . ?
O24 C27 C26 111.2(8) . . ?
O24 C27 C28 111.5(8) . . ?
C28 C27 C26 107.6(8) . . ?
O52 C64 C63 109.9(9) . . ?
O52 C64 C65 110.1(10) . . ?
C65 C64 C63 108.6(9) . . ?
O3 C2 C1 110.1(8) . . ?
O3 C2 C3 113.0(8) . . ?
C3 C2 C1 111.6(8) . . ?
O17 C20 C19 110.1(8) . . ?
O17 C20 C21 111.6(8) . . ?
C19 C20 C21 113.7(9) . . ?
O42 C96 C95 108.0(8) . . ?
O79 C96 O42 111.8(8) . . ?
O79 C96 C95 111.5(8) . . ?
O78 C95 C94 112.8(8) . . ?
O78 C95 C96 111.1(8) . . ?
C94 C95 C96 111.3(8) . . ?
O8 C9 C10 110.4(8) . . ?
O8 C9 C8 108.2(8) . . ?
C10 C9 C8 109.4(8) . . ?
O64 C76 C75 109.3(8) . . ?
O64 C76 C77 109.2(8) . . ?
C75 C76 C77 109.0(8) . . ?
O7AA C43 O36 110.1(9) . . ?
O7AA C43 C44 108.7(8) . . ?
O7AA C43 Na7 123.0(7) . 2_757 ?
O36 C43 C44 111.1(8) . . ?
O36 C43 Na7 53.7(6) . 2_757 ?
C44 C43 Na7 128.3(7) . 2_757 ?
O21 C30 C29 114.3(11) . . ?
O18 C21 C20 111.3(9) . . ?
O18 C21 C22 109.7(8) . . ?
C22 C21 C20 107.5(8) . . ?
O72 C88 C89 110.3(8) . . ?
O72 C88 C87 107.8(8) . . ?
C87 C88 C89 109.1(8) . . ?
O65 C77 C76 110.8(8) . . ?
O65 C77 C78 111.2(8) . . ?
C78 C77 C76 111.9(9) . . ?
O23 C26 C27 111.9(8) . . ?
O23 C26 C25 111.7(8) . . ?
C25 C26 C27 111.1(8) . . ?
O45 C50 C54 109.3(9) . . ?
O45 C50 C49 104.9(9) . . ?
C49 C50 C54 112.9(10) . . ?
O32 C39 C40 111.8(8) . . ?
O32 C39 C38 108.2(8) . . ?
C40 C39 C38 109.8(8) . . ?
O25 C28 C27 108.1(8) . . ?
O25 C28 C29 110.5(8) . . ?
C27 C28 C29 108.9(8) . . ?
O79 C92 C93 110.4(8) . . ?
O79 C92 C91 105.6(9) . . ?
C93 C92 C91 113.0(9) . . ?
O71 C84 O69 112.1(9) . . ?
O71 C84 C83 106.0(9) . . ?
O69 C84 C83 110.2(9) . . ?
O28 C34 C33 106.8(8) . . ?
O28 C34 C35 109.4(9) . . ?
C33 C34 C35 109.4(9) . . ?
O19 C25 C26 107.4(8) . . ?
O22 C25 O19 111.3(9) . . ?
O22 C25 C26 112.7(8) . . ?
O5 C4 C3 109.3(8) . . ?
O5 C4 C5 109.9(8) . . ?
C3 C4 C5 108.5(8) . . ?
O2 C5 C4 108.7(8) . . ?
O2 C5 C6 105.5(9) . . ?
C6 C5 C4 112.5(10) . . ?
O66 C78 O63 110.7(9) . . ?
O66 C78 C77 107.9(8) . . ?
O63 C78 C77 110.7(8) . . ?
O49 C63 C64 106.8(8) . . ?
O49 C63 C62 110.7(9) . . ?
C64 C63 C62 110.2(9) . . ?
C30 O21 Na5 116.5(10) . 1_554 ?
O69 C80 C81 111.8(10) . . ?
O69 C80 C79 106.5(11) . . ?
C81 C80 C79 114.0(11) . . ?
O71 C87 C88 106.5(8) . . ?
O71 C87 C86 110.8(8) . . ?
C86 C87 C88 108.4(9) . . ?
O22 C29 C30 105.8(9) . . ?
O22 C29 C28 107.9(8) . . ?
C30 C29 C28 112.1(10) . . ?
O15 C17 C16 109.4(8) . . ?
O15 C17 C18 105.4(9) . . ?
C16 C17 C18 115.0(10) . . ?
O37 C44 C45 110.3(9) . . ?
O37 C44 C43 109.4(8) . . ?
C43 C44 C45 112.1(9) . . ?
O12 C15 C14 111.7(9) . . ?
O12 C15 C16 109.7(8) . . ?
C16 C15 C14 109.1(8) . . ?
C73 O62 Na5 106.8(8) . 1_554 ?
O44 C52 C53 111.0(9) . . ?
O44 C52 C51 109.8(8) . . ?
C51 C52 C53 111.6(9) . . ?
O63 C74 C75 109.1(9) . . ?
O63 C74 C73 106.8(11) . . ?
C73 C74 C75 112.3(10) . . ?
O35 C10 C9 107.5(8) . . ?
O35 C10 C11 110.9(8) . . ?
C11 C10 C9 109.8(8) . . ?
O33 C41 C40 107.5(8) . . ?
O33 C41 C42 107.8(9) . . ?
C42 C41 C40 114.6(9) . . ?
O7 C8 C7 110.9(8) . . ?
O7 C8 C9 112.3(8) . . ?
C7 C8 C9 109.8(8) . . ?
O19 C22 C21 107.7(8) . . ?
O19 C22 C23 108.8(9) . . ?
C21 C22 C23 109.7(9) . . ?
O67 C82 C83 110.0(9) . . ?
O67 C82 C81 109.0(8) . . ?
C83 C82 C81 108.6(9) . . ?
O47 C55 C56 112.5(9) . . ?
O13 C16 C17 111.5(9) . . ?
O13 C16 C15 106.8(8) . . ?
C17 C16 C15 110.8(8) . . ?
O60 C71 C70 111.9(9) . . ?
O60 C71 C72 111.3(9) . . ?
C72 C71 C70 111.1(9) . . ?
O46 C51 O45 112.0(9) . . ?
O46 C51 C52 108.8(8) . . ?
O45 C51 C52 109.3(8) . . ?
O51 C58 C57 110.0(9) . . ?
O51 C58 C59 111.3(9) . . ?
C59 C58 C57 108.3(8) . . ?
O6 C11 C10 110.7(8) . . ?
O6 C11 C12 105.1(8) . . ?
C10 C11 C12 112.4(8) . . ?
O30 C32 C33 112.9(9) . . ?
O30 C32 C31 110.1(9) . . ?
C33 C32 C31 109.1(9) . . ?
O46 C57 C58 106.6(8) . . ?
O46 C57 C56 111.1(8) . . ?
C58 C57 C56 109.7(8) . . ?
O55 C69 C70 108.0(9) . . ?
O55 C69 C68 111.8(10) . . ?
C68 C69 C70 108.8(9) . . ?
O76 C90 C89 109.6(8) . . ?
O73 C90 O76 111.0(8) . . ?
O73 C90 C89 111.9(8) . . ?
O35 C13 O15 111.0(8) . . ?
O35 C13 C14 107.3(8) . . ?
O15 C13 C14 110.6(8) . . ?
O39 C46 C45 108.9(8) . . ?
O39 C46 C47 110.3(12) . . ?
C45 C46 C47 108.9(11) . . ?
O25 C31 C32 107.1(8) . . ?
O26 C31 O25 111.4(9) . . ?
O26 C31 C32 110.7(8) . . ?
O68 C83 C84 109.8(9) . . ?
O68 C83 C82 112.8(9) . . ?
C82 C83 C84 110.1(9) . . ?
O48 C56 C55 106.8(8) . . ?
O48 C56 C57 108.2(8) . . ?
C55 C56 C57 113.4(9) . . ?
O73 C86 C87 109.4(8) . . ?
O73 C86 C85 105.5(9) . . ?
C87 C86 C85 113.3(10) . . ?
O7AA C40 C39 107.2(8) . . ?
O7AA C40 C41 110.7(8) . . ?
C39 C40 C41 111.5(8) . . ?
O50 C59 C60 110.2(9) . . ?
O50 C59 C58 111.2(9) . . ?
C58 C59 C60 112.0(9) . . ?
O58 C68 C69 109.8(10) . . ?
O58 C68 C67 106.3(11) . . ?
C69 C68 C67 115.2(11) . . ?
O28 C37 C38 107.6(8) . . ?
O33 C37 O28 110.7(8) . . ?
O33 C37 C38 109.9(8) . . ?
O66 C81 C80 113.0(9) . . ?
O66 C81 C82 105.9(8) . . ?
C80 C81 C82 108.9(9) . . ?
O26 C35 C34 107.3(10) . . ?
O26 C35 C36 106.5(11) . . ?
C36 C35 C34 112.5(11) . . ?
O54 C62 C63 109.2(9) . . ?
O54 C62 C61 106.8(10) . . ?
C61 C62 C63 111.9(10) . . ?
O31 C38 C39 111.4(8) . . ?
O31 C38 C37 109.2(8) . . ?
C37 C38 C39 110.8(9) . . ?
O75 C85 C86 111.6(10) . . ?
O16 C23 C22 106.5(10) . . ?
O16 C23 C24 105.7(11) . . ?
C24 C23 C22 114.1(10) . . ?
O53 C65 C66 110.1(9) . . ?
O53 C65 C64 111.1(10) . . ?
C64 C65 C66 111.3(9) . . ?
O56 C61 C62 112.9(13) . . ?
O10 C12 C11 111.4(9) . . ?
O41 C49 C50 109.3(11) . . ?
O61 C72 O58 109.9(9) . . ?
O61 C72 C71 109.3(9) . . ?
O58 C72 C71 111.7(9) . . ?
O20 C24 C23 115.7(15) . . ?
O14 C18 C17 111.9(14) . . ?
O40 C48 C47 112(2) . . ?
O1 C6 C5 110.8(12) . . ?
O27 C36 C35 108.8(17) . . ?
O62 C73 C74 109.6(11) . . ?
O80 C91 C92 111.9(11) . . ?
O34 C42 C41 111.2(11) . . ?
C49 O41 Na6 107.8(10) . . ?
O70 C79 C80 109.3(16) . . ?
O57 C67 C68 111.2(15) . . ?
C36 O27 Na2 127.2(16) . . ?
O7 Na8 O9W 88.3(5) 1_455 1_455 ?
O44 Na8 O7 76.1(4) . 1_455 ?
O44 Na8 O9W 109.4(5) . 1_455 ?
O44 Na8 O18W 82.0(7) . . ?
O15W Na8 O7 167.4(10) . 1_455 ?
O15W Na8 O44 92.4(9) . . ?
O15W Na8 O9W 90.5(7) . 1_455 ?
O15W Na8 O18W 99.5(9) . . ?
O18W Na8 O7 84.4(7) . 1_455 ?
O18W Na8 O9W 164.6(8) . 1_455 ?
O17 Na2 O26 171.8(7) 2_856 . ?
O27 Na2 O17 127.9(9) . 2_856 ?
O27 Na2 O26 60.1(6) . . ?
O27 Na2 O26W 143.1(9) . . ?
O26W Na2 O17 87.9(5) . 2_856 ?
O26W Na2 O26 84.0(6) . . ?
O28W Na2 O17 93.3(7) . 2_856 ?
O28W Na2 O26 86.5(7) . . ?
O28W Na2 O27 79.2(9) . . ?
O28W Na2 O26W 91.2(10) . . ?
O0AA Na2 O17 85.4(9) . 2_856 ?
O0AA Na2 O26 95.2(9) . . ?
O0AA Na2 O27 99.3(10) . . ?
O0AA Na2 O26W 91.6(10) . . ?
O0AA Na2 O28W 176.8(14) . . ?
O11 Na7 O36 105.5(7) 1_455 2_747 ?
O11 Na7 C43 79.4(6) 1_455 2_747 ?
O36 Na7 C43 27.0(3) 2_747 2_747 ?
O50 Na7 O11 77.7(6) . 1_455 ?
O50 Na7 O36 152.6(9) . 2_747 ?
O50 Na7 C43 138.6(8) . 2_747 ?
O21W Na7 O11 165.3(10) 2_747 1_455 ?
O21W Na7 O36 89.1(8) 2_747 2_747 ?
O21W Na7 O50 88.8(8) 2_747 . ?
O21W Na7 C43 115.0(9) 2_747 2_747 ?
O35W Na7 O11 78.1(10) 1_455 1_455 ?
O35W Na7 O36 93.7(9) 1_455 2_747 ?
O35W Na7 O50 113.4(11) 1_455 . ?
O35W Na7 C43 94.7(10) 1_455 2_747 ?
O35W Na7 O21W 102.4(12) 1_455 2_747 ?
Na6 O16W Na4 96.9(9) . 2_747 ?
O63 Na5 O62 67.3(4) 1_556 1_556 ?
O63 Na5 O34W 166.3(6) 1_556 1_556 ?
O21 Na5 O63 98.2(4) 1_556 1_556 ?
O21 Na5 O62 91.1(5) 1_556 1_556 ?
O21 Na5 O34W 94.2(6) 1_556 1_556 ?
O62 Na5 O34W 106.7(7) 1_556 1_556 ?
O6W Na5 O63 84.7(5) . 1_556 ?
O6W Na5 O21 169.7(6) . 1_556 ?
O6W Na5 O62 99.1(6) . 1_556 ?
O6W Na5 O24W 86.7(7) . 1_556 ?
O6W Na5 O34W 84.2(7) . 1_556 ?
O24W Na5 O63 88.2(6) 1_556 1_556 ?
O24W Na5 O21 83.4(6) 1_556 1_556 ?
O24W Na5 O62 153.9(7) 1_556 1_556 ?
O24W Na5 O34W 99.1(8) 1_556 1_556 ?
O45 Na6 Na4 82.6(4) . 2_747 ?
O41 Na6 O45 66.1(5) . . ?
O41 Na6 O12W 105.8(8) . . ?
O41 Na6 O16W 86.4(8) . . ?
O41 Na6 Na4 108.6(6) . 2_747 ?
O13W Na6 O45 80.6(7) . . ?
O13W Na6 O41 100.9(8) . . ?
O13W Na6 O12W 85.0(8) . . ?
O13W Na6 O16W 170.7(10) . . ?
O13W Na6 Na4 136.2(8) . 2_747 ?
O12W Na6 O45 161.5(7) . . ?
O12W Na6 Na4 115.9(7) . 2_747 ?
O16W Na6 O45 107.9(8) . . ?
O16W Na6 O12W 87.5(9) . . ?
O16W Na6 Na4 44.1(6) . 2_747 ?
O31 Na4 O47 101.4(5) 1_455 2_757 ?
O31 Na4 O10 99.3(5) 1_455 2_757 ?
O31 Na4 O16W 121.9(8) 1_455 2_757 ?
O31 Na4 Na6 123.2(5) 1_455 2_757 ?
O47 Na4 O16W 119.1(7) 2_757 2_757 ?
O47 Na4 Na6 82.6(4) 2_757 2_757 ?
O10 Na4 O47 88.2(5) 2_757 2_757 ?
O10 Na4 O16W 120.3(7) 2_757 2_757 ?
O10 Na4 Na6 137.5(5) 2_757 2_757 ?
O1W Na4 O31 74.0(7) . 1_455 ?
O1W Na4 O47 63.9(6) . 2_757 ?
O1W Na4 O10 148.5(9) . 2_757 ?
O1W Na4 O16W 87.7(9) . 2_757 ?
O1W Na4 Na6 57.0(6) . 2_757 ?
O16W Na4 Na6 39.1(6) 2_757 2_757 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.972(8)
2 0.028(8)
#
# h,k,l, Fo-squared, sigma(Fo-squared), Fc and phi(calc)
#



